Gaussian 09 GINC-KIMIK2023 CBGUSER 000212323 EM64L-G09RevD.01 18-Nov-2017 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 356.10879999999975 0 1 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40BrOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16212.inp" -scrdir="/scratch/" chk=000212323.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212323 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 79 16 16 14 14 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 78.9183361 15.9949146 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 19 6 8 14 6 7 10 12 14 33 9 11 8 24 25 13 26 12 15 14 27 28 16 17 18 29 30 31 19 32 21 34 22 35 20 36 20 37 23 38 23 39 40 1.9069 1.4662 1.4533 1.2136 1.4953 1.4945 1.4851 1.4267 1.4128 1.0261 1.5212 1.5271 1.5467 1.1045 1.1142 1.5186 1.1103 1.409 1.4079 1.5227 1.1164 1.1127 1.4015 1.4007 1.4157 1.0964 1.1 1.0948 1.3913 1.0993 1.3969 1.0917 1.3982 1.0911 1.3897 1.09 1.4002 1.0921 1.399 1.0883 1.3983 1.0885 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 12 12 14 2 2 2 4 4 9 4 4 4 8 8 24 2 2 2 7 7 13 6 6 12 4 4 4 14 14 27 6 6 16 5 5 9 8 8 8 29 29 30 3 3 5 9 9 19 11 11 21 11 11 22 12 12 20 1 1 15 18 18 19 16 16 23 17 17 23 21 21 22 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 7 10 10 14 33 33 4 9 11 9 11 11 8 24 25 24 25 25 7 13 26 13 26 26 12 15 15 14 27 28 27 28 28 16 17 17 9 18 18 29 30 31 30 31 31 5 10 10 19 32 32 21 34 34 22 35 35 20 36 36 15 20 20 19 37 37 23 38 38 23 39 39 22 40 40 111.2759 106.0377 115.3053 113.7007 125.5768 117.1425 116.8617 105.7733 105.4447 108.1129 118.7022 109.0506 109.2289 106.0512 112.9338 106.6357 113.2272 111.0664 106.792 104.9717 107.2059 104.6956 114.3495 112.6107 112.0995 125.2213 116.0036 118.5484 105.4559 110.125 114.8719 108.0737 111.4905 106.6874 119.4711 120.4411 120.0759 123.4906 116.3192 120.1863 111.9797 110.4181 111.9178 106.1882 108.3174 107.7642 118.0645 124.8894 117.0304 120.4747 118.8394 120.6855 119.9173 119.5603 120.5217 119.7748 120.13 120.0915 120.5302 119.968 119.4989 119.5559 119.2504 121.1917 118.9818 120.223 120.7936 120.0772 119.8852 120.0376 120.1938 119.7688 120.0374 119.9606 120.0092 120.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 14 14 33 33 12 12 33 33 2 2 4 4 11 11 2 2 4 4 9 9 4 4 4 24 24 24 25 25 25 2 2 2 7 7 7 26 26 26 6 6 15 15 6 6 12 12 4 4 27 27 28 28 6 6 17 17 6 6 16 16 5 5 9 9 9 9 32 32 11 11 34 34 11 11 35 35 12 12 36 36 1 1 15 15 16 16 38 38 17 17 39 39 2 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 6 6 6 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 4 9 11 7 13 26 2 9 11 2 9 11 8 24 25 8 24 25 14 27 28 14 27 28 9 18 9 18 3 10 3 10 12 15 12 15 12 15 16 17 16 17 16 17 2 13 26 2 13 26 2 13 26 29 30 31 29 30 31 29 30 31 5 18 5 18 19 32 19 32 3 5 3 5 3 5 21 34 21 34 22 35 22 35 20 36 20 36 1 20 1 20 23 38 23 38 23 39 23 39 19 37 19 37 18 37 18 37 22 40 22 40 21 40 21 40 -15.2262 -141.795 101.4697 0.6701 122.6482 -118.118 23.7714 141.8158 -92.2887 -102.9941 15.0503 140.9457 -23.4288 -147.9933 95.0176 104.2986 -20.2659 -137.2549 -83.2018 160.4304 39.9685 154.0261 37.6583 -82.8036 -38.8857 140.3976 148.8064 -31.9104 -173.1286 5.4993 -0.8014 177.8266 157.7524 -27.8211 39.5364 -146.0372 -86.2735 88.153 22.0768 -159.1801 136.6294 -44.6274 -92.181 86.5622 14.1704 -103.0311 127.4887 138.5528 21.3513 -108.1289 -101.301 141.4974 12.0172 -64.9718 53.1306 173.1769 50.9404 169.0428 -70.9109 -179.3253 -61.2229 58.8233 -9.7637 170.9796 175.9395 -3.3172 -172.9369 6.8398 1.8807 -178.3425 -110.3819 71.0941 7.3762 -171.1477 124.3195 -54.2044 178.5643 -1.734 -0.1835 179.5182 -178.6 2.1035 0.1355 -179.161 -177.1333 2.2427 2.1751 -178.4489 -179.7657 0.7547 0.4617 -179.0179 0.0548 -179.8759 -179.6441 0.4253 0.0412 -179.8688 179.3379 -0.572 0.4706 -179.9906 -178.9084 0.6305 178.5774 -0.9587 -1.9414 178.5224 0.1216 -179.916 -179.9479 0.0146 -0.1698 179.8678 179.7399 -0.2225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14706 NPrTT= 74824 LenC2= 13554 LenP2D= 43858. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 265 RedAO= T EigKep= 4.96D-04 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00385 0.00517 0.00690 0.00938 0.01322 0.01426 0.01467 0.01548 0.01792 0.01869 0.02032 0.02057 0.02076 0.02087 0.02099 0.02105 0.02109 0.02110 0.02113 0.02118 0.02126 0.02141 0.02148 0.02179 0.02453 0.02935 0.03981 0.04011 0.04355 0.05104 0.05668 0.05712 0.05861 0.06213 0.06928 0.07650 0.08050 0.08292 0.09116 0.09302 0.09521 0.11099 0.12763 0.14786 0.15444 0.15668 0.15816 0.15918 0.15944 0.15994 0.15997 0.16000 0.16000 0.16001 0.16012 0.16061 0.16109 0.17369 0.18085 0.19368 0.20972 0.21752 0.22003 0.22019 0.22397 0.23003 0.23523 0.23844 0.24408 0.24874 0.25000 0.25309 0.25854 0.28533 0.29410 0.30006 0.30541 0.31248 0.31833 0.32025 0.32130 0.32393 0.32626 0.33059 0.33473 0.33710 0.34053 0.34173 0.34301 0.34576 0.34651 0.34791 0.34819 0.34984 0.35007 0.35020 0.35993 0.39399 0.40394 0.41005 0.41744 0.41833 0.41997 0.43402 0.43817 0.44992 0.45548 0.45818 0.45867 0.46118 0.46578 0.48269 0.90628 RFO step: Lambda=-1.09189052D-07. 1 2 0.00092378 0.00000054 0.00000096 0.00000092 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 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 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 3.70780 2.87927 2.82037 2.38713 2.77300 2.81548 2.80254 2.69499 2.64228 1.93806 2.89838 2.92560 2.97267 2.08114 2.08555 2.89451 2.09321 2.69345 2.68281 2.88648 2.07886 2.10355 2.67370 2.67744 2.68846 2.08747 2.08578 2.09053 2.64944 2.06325 2.67014 2.06927 2.66887 2.06964 2.65486 2.07186 2.66549 2.06589 2.67210 2.07093 2.67340 2.07109 2.07091 1.85810 1.80757 2.03662 2.04123 2.23064 2.03803 1.98445 1.82245 1.85702 1.90487 2.03906 1.91672 1.91710 1.83809 1.92938 1.90430 1.97003 1.92232 1.89851 1.81861 1.89206 1.88482 2.00698 1.92367 1.93063 2.19435 2.01634 2.06742 1.88145 1.90914 1.97721 1.86148 1.93581 1.89520 2.11094 2.08557 2.08615 2.16981 2.03013 2.08323 1.93429 1.92935 1.92879 1.88619 1.89555 1.88834 2.11099 2.16423 2.00763 2.11091 2.06563 2.10663 2.09835 2.07859 2.10612 2.09776 2.07757 2.10764 2.12552 2.07823 2.07909 2.08390 2.08450 2.11475 2.06268 2.10563 2.11464 2.09807 2.09034 2.09477 2.09811 2.09066 2.09441 2.08793 2.09797 2.09728 -0.54394 -2.71087 1.50465 0.16183 2.30722 -1.88357 0.70874 2.75383 -1.33168 -1.56074 0.48436 2.68204 -0.60523 -2.73821 1.45792 1.66146 -0.47152 -2.55857 -1.56757 2.69802 0.58119 2.56223 0.54464 -1.57219 -0.69700 2.43750 2.72395 -0.42474 -2.92833 0.23994 -0.05894 3.10933 2.54639 -0.70552 0.52029 -2.73162 -1.67719 1.35408 0.42632 -2.75032 2.41439 -0.76225 -1.60337 1.50317 0.26652 -1.80186 2.28482 2.37304 0.30466 -1.89184 -1.78448 2.43033 0.23383 -1.12254 0.96836 3.05838 0.90423 2.99513 -1.19803 3.09714 -1.09515 0.99488 -0.18144 2.96745 3.07339 -0.06091 -2.99558 0.13904 0.04418 -3.10438 -2.02584 1.08816 0.02286 3.13686 2.08350 -1.08569 3.10635 -0.05264 -0.00018 3.12401 -3.10644 0.05710 0.00061 -3.11903 -3.10664 0.00650 0.02823 3.14137 3.13910 0.00708 0.00465 -3.12738 -0.00222 3.13624 -3.12614 0.01233 0.00136 -3.13723 3.12062 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0.00002 -0.00003 0.00000 -0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00097 -0.00113 -0.00092 0.00140 0.00138 0.00150 0.00014 0.00036 -0.00012 -0.00003 0.00020 -0.00028 0.00090 0.00071 0.00069 0.00101 0.00083 0.00080 -0.00016 -0.00034 -0.00015 -0.00031 -0.00049 -0.00030 0.00004 -0.00005 0.00016 0.00006 0.00033 0.00035 0.00020 0.00022 0.00043 0.00039 0.00012 0.00008 0.00052 0.00048 -0.00002 0.00010 0.00026 0.00038 -0.00003 0.00009 -0.00138 -0.00100 -0.00158 -0.00110 -0.00072 -0.00129 -0.00133 -0.00095 -0.00152 -0.00010 -0.00013 -0.00009 -0.00039 -0.00042 -0.00038 0.00004 0.00001 0.00005 -0.00034 -0.00024 -0.00030 -0.00020 0.00017 0.00019 0.00012 0.00014 -0.00029 -0.00032 -0.00011 -0.00013 -0.00030 -0.00032 -0.00011 -0.00017 -0.00023 -0.00029 0.00005 -0.00014 0.00017 -0.00002 0.00023 0.00023 0.00014 0.00014 0.00007 0.00003 0.00005 0.00001 0.00014 0.00015 0.00020 0.00021 -0.00002 0.00003 0.00017 0.00022 0.00002 0.00008 0.00001 0.00008 -0.00014 -0.00020 -0.00010 -0.00017 0.00001 -0.00004 0.00000 -0.00005 -0.00007 -0.00003 -0.00012 -0.00007 3.70782 2.87859 2.82089 2.38717 2.77293 2.81523 2.80231 2.69507 2.64225 1.93804 2.89836 2.92580 2.97294 2.08112 2.08558 2.89429 2.09315 2.69347 2.68277 2.88648 2.07886 2.10360 2.67374 2.67738 2.68845 2.08746 2.08578 2.09052 2.64946 2.06325 2.67011 2.06928 2.66888 2.06965 2.65490 2.07185 2.66546 2.06588 2.67215 2.07092 2.67336 2.07108 2.07090 1.85789 1.80760 2.03664 2.04133 2.23065 2.03796 1.98448 1.82266 1.85707 1.90504 2.03908 1.91660 1.91682 1.83826 1.92953 1.90428 1.97003 1.92207 1.89847 1.81845 1.89175 1.88471 2.00718 1.92369 1.93092 2.19416 2.01650 2.06744 1.88145 1.90925 1.97722 1.86158 1.93581 1.89499 2.11072 2.08575 2.08619 2.16985 2.03009 2.08322 1.93422 1.92939 1.92888 1.88618 1.89554 1.88831 2.11101 2.16425 2.00760 2.11090 2.06563 2.10664 2.09833 2.07867 2.10606 2.09775 2.07742 2.10781 2.12549 2.07829 2.07906 2.08389 2.08452 2.11474 2.06270 2.10560 2.11465 2.09805 2.09039 2.09474 2.09810 2.09068 2.09441 2.08796 2.09795 2.09727 -0.54491 -2.71200 1.50373 0.16323 2.30860 -1.88207 0.70887 2.75420 -1.33180 -1.56076 0.48456 2.68176 -0.60433 -2.73749 1.45861 1.66248 -0.47068 -2.55777 -1.56774 2.69768 0.58104 2.56192 0.54415 -1.57249 -0.69696 2.43745 2.72411 -0.42467 -2.92800 0.24029 -0.05874 3.10955 2.54682 -0.70513 0.52041 -2.73154 -1.67667 1.35457 0.42629 -2.75023 2.41465 -0.76187 -1.60341 1.50326 0.26513 -1.80286 2.28325 2.37194 0.30395 -1.89313 -1.78581 2.42939 0.23231 -1.12263 0.96823 3.05830 0.90384 2.99471 -1.19841 3.09719 -1.09514 0.99493 -0.18178 2.96721 3.07308 -0.06111 -2.99540 0.13923 0.04431 -3.10424 -2.02613 1.08784 0.02276 3.13673 2.08320 -1.08601 3.10624 -0.05281 -0.00041 3.12372 -3.10638 0.05697 0.00078 -3.11906 -3.10641 0.00673 0.02837 3.14151 3.13917 0.00711 0.00470 -3.12736 -0.00208 3.13640 -3.12594 0.01254 0.00134 -3.13721 3.12080 -0.01775 0.02272 3.14145 -3.09041 0.02832 3.11050 -0.00811 -0.04063 3.12395 0.00419 -3.14106 -3.13428 0.00366 -0.00382 3.14143 3.13472 -0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000014 0.004147 0.000924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959027e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 19 6 8 14 6 7 10 12 14 33 9 11 8 24 25 13 26 12 15 14 27 28 16 17 18 29 30 31 19 32 21 34 22 35 20 36 20 37 23 38 23 39 40 1.9621 1.5236 1.4925 1.2632 1.4674 1.4899 1.483 1.4261 1.3982 1.0256 1.5338 1.5482 1.5731 1.1013 1.1036 1.5317 1.1077 1.4253 1.4197 1.5275 1.1001 1.1132 1.4149 1.4168 1.4227 1.1046 1.1037 1.1063 1.402 1.0918 1.413 1.095 1.4123 1.0952 1.4049 1.0964 1.4105 1.0932 1.414 1.0959 1.4147 1.096 1.0959 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 12 12 14 2 2 2 4 4 9 4 4 4 8 8 24 2 2 2 7 7 13 6 6 12 4 4 4 14 14 27 6 6 16 5 5 9 8 8 8 29 29 30 3 3 5 9 9 19 11 11 21 11 11 22 12 12 20 1 1 15 18 18 19 16 16 23 17 17 23 21 21 22 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 7 10 10 14 33 33 4 9 11 9 11 11 8 24 25 24 25 25 7 13 26 13 26 26 12 15 15 14 27 28 27 28 28 16 17 17 9 18 18 29 30 31 30 31 31 5 10 10 19 32 32 21 34 34 22 35 35 20 36 36 15 20 20 19 37 37 23 38 38 23 39 39 22 40 40 106.461 103.5663 116.69 116.9541 127.8063 116.7705 113.7004 104.4186 106.3992 109.1412 116.8298 109.8201 109.8419 105.3149 110.5455 109.1085 112.8742 110.1409 108.7766 104.1986 108.407 107.9921 114.9916 110.2184 110.6168 125.7272 115.5275 118.4547 107.7989 109.3855 113.286 106.6551 110.9137 108.5869 120.948 119.4945 119.5273 124.3207 116.318 119.36 110.8267 110.5435 110.5115 108.0707 108.6071 108.194 120.9509 124.0015 115.0286 120.9462 118.3517 120.7009 120.2266 119.0942 120.6716 120.1929 119.0363 120.7587 121.7834 119.0736 119.1233 119.3987 119.433 121.1661 118.1828 120.6438 121.1601 120.2103 119.7678 120.0217 120.2128 119.786 120.001 119.6296 120.2049 120.1651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 14 14 33 33 12 12 33 33 2 2 4 4 11 11 2 2 4 4 9 9 4 4 4 24 24 24 25 25 25 2 2 2 7 7 7 26 26 26 6 6 15 15 6 6 12 12 4 4 27 27 28 28 6 6 17 17 6 6 16 16 5 5 9 9 9 9 32 32 11 11 34 34 11 11 35 35 12 12 36 36 1 1 15 15 16 16 38 38 17 17 39 2 2 2 2 2 2 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 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 6 6 6 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 4 9 11 7 13 26 2 9 11 2 9 11 8 24 25 8 24 25 14 27 28 14 27 28 9 18 9 18 3 10 3 10 12 15 12 15 12 15 16 17 16 17 16 17 2 13 26 2 13 26 2 13 26 29 30 31 29 30 31 29 30 31 5 18 5 18 19 32 19 32 3 5 3 5 3 5 21 34 21 34 22 35 22 35 20 36 20 36 1 20 1 20 23 38 23 38 23 39 23 39 19 37 19 37 18 37 18 37 22 40 22 40 21 40 21 -31.1655 -155.3216 86.21 9.2721 132.1941 -107.9209 40.6077 157.7831 -76.2994 -89.4236 27.7518 153.6694 -34.6769 -156.8876 83.5327 95.1948 -27.0158 -146.5955 -89.8153 154.5854 33.2999 146.8049 31.2055 -90.08 -39.935 139.6585 156.0707 -24.3358 -167.7808 13.7476 -3.377 178.1514 145.8974 -40.4234 29.8107 -156.5101 -96.096 77.5832 24.4262 -157.582 138.3342 -43.6739 -91.8666 86.1253 15.2703 -103.2388 130.9107 135.965 17.4559 -108.3945 -102.243 139.2479 13.3974 -64.3166 55.4829 175.2324 51.8088 171.6083 -68.6422 177.4532 -62.7473 57.0022 -10.3959 170.0221 176.0922 -3.4898 -171.6339 7.9665 2.5316 -177.868 -116.0719 62.347 1.3098 179.7287 119.3757 -62.2054 177.9807 -3.0163 -0.0105 178.9925 -177.9856 3.2718 0.0351 -178.7075 -177.9972 0.3721 1.6176 179.987 179.8572 0.4055 0.2662 -179.1855 -0.1274 179.6935 -179.1145 0.7064 0.078 -179.7503 178.7986 -1.0297 1.3007 179.9871 -177.0679 1.6185 178.2263 -0.453 -2.3222 178.9985 0.2393 -179.9676 -179.5811 0.2121 -0.2147 179.9921 179.6133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.10879999999975 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40BrOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.130781 0.000000 8.198551 5.455674 0.000000 6.616692 2.361684 3.295202 0.000000 6.116380 4.395195 2.254387 3.003594 0.000000 5.326899 1.466186 4.245706 1.495302 3.080937 0.000000 7.328107 2.380245 4.460804 1.494491 4.482004 2.388347 0.000000 6.441903 1.453270 5.631273 2.429803 5.134039 2.409985 1.546674 0.000000 4.186481 2.377293 4.311669 2.595116 2.497815 1.521158 3.717375 3.585758 0.000000 6.768000 3.322551 2.430135 1.485093 2.503980 2.517902 2.494647 3.376782 2.882051 0.000000 5.863171 2.423621 4.881390 2.461434 3.712475 1.527107 3.178700 3.288568 2.485173 3.715544 0.000000 4.694057 3.708720 3.588667 3.167103 1.426702 2.602168 4.546127 4.754489 1.408962 2.943849 3.351877 0.000000 6.488355 2.392453 6.209703 3.400072 5.778413 3.469337 2.575889 1.518610 4.231287 3.797074 4.630634 5.320878 0.000000 7.046729 4.348829 1.213635 2.393605 1.412802 3.148446 3.720973 4.683251 3.123545 1.522686 3.966442 2.525246 5.262061 0.000000 2.861667 2.613516 5.670613 3.772814 3.756609 2.484740 4.599173 3.995263 1.407881 4.094011 3.246439 2.421422 4.410036 4.474228 0.000000 5.738883 2.724216 6.280670 3.648167 4.993944 2.530253 3.983622 3.635150 3.327231 4.957697 1.401499 4.390391 4.966879 5.337242 3.554201 0.000000 6.861357 3.714366 4.437315 2.907138 3.549466 2.541978 3.815968 4.374515 3.287665 4.001151 1.400736 3.641902 5.741079 3.798764 4.285868 2.427734 0.000000 4.161960 4.797122 4.576738 4.566770 2.414706 3.877409 5.905185 5.956390 2.448543 4.208818 4.513728 1.415722 6.363151 3.667565 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5.479683 4.895882 0.000000 1.962085 4.127408 6.417479 4.992315 4.242780 3.808345 6.039919 5.602414 2.455253 5.137564 4.384485 2.820738 6.227058 5.239484 1.402025 4.644942 5.212989 2.415590 0.000000 2.925632 5.031483 5.944830 5.311704 3.731371 4.382392 6.577005 6.426932 2.862078 5.202753 4.996072 2.470464 7.048986 4.910604 2.449921 5.534090 5.517687 1.404892 1.410518 0.000000 6.444222 4.237490 7.656269 4.837626 6.224557 3.877316 4.880108 4.736909 4.605893 6.226823 2.451774 5.610967 6.192224 6.673647 4.661212 1.412977 2.824487 6.433590 5.640627 6.458248 0.000000 7.447054 4.928861 6.241752 4.280031 5.120860 3.865490 4.670069 5.284981 4.553563 5.554562 2.452491 5.017724 6.799931 5.537810 5.214970 2.824426 1.412305 5.943711 6.115931 6.443432 2.445158 0.000000 7.314396 5.110756 7.465854 5.082346 6.176858 4.384344 5.250411 5.506170 5.087107 6.455131 2.836750 5.809222 7.027345 6.643244 5.410907 2.450839 2.450880 6.639139 6.305655 6.869163 1.414017 1.414701 0.000000 8.397966 3.292077 4.404170 2.141095 4.820882 3.276468 1.101291 2.243702 4.543640 2.622490 4.017881 5.156816 2.698647 3.868293 5.574344 4.895485 4.443052 6.550650 6.864004 7.309597 5.943229 5.576440 6.241572 0.000000 8.018455 3.030080 5.026453 2.124687 4.899044 2.758055 1.103627 2.210907 4.258687 3.391776 2.772602 5.053180 3.455633 4.344185 5.206075 3.509845 3.089630 6.445171 6.553035 7.104099 4.334684 4.002152 4.548635 1.792559 0.000000 7.159687 2.115590 6.591352 3.259032 6.001262 3.054299 2.214922 1.107678 4.405765 4.344864 3.296626 5.634706 2.183554 5.642727 4.763316 3.256281 4.364323 6.854640 6.152839 7.095078 4.298740 5.188184 5.166123 2.908421 2.348409 0.000000 7.945868 3.858672 2.549285 2.119586 3.363369 3.397045 2.617482 3.576371 3.977449 1.100086 4.584240 4.018367 3.746105 2.122859 5.196367 5.777616 4.862879 5.284330 6.201520 6.268017 6.948762 6.208988 7.137643 2.231996 3.482934 4.577514 0.000000 6.285257 2.997193 3.188971 2.178015 2.791026 2.681648 3.092695 3.373972 2.708784 1.113151 4.176952 2.857383 3.496794 2.187720 3.718292 5.239302 4.804525 3.972863 4.608362 4.746278 6.556449 6.214101 6.974113 3.226994 4.080141 4.460363 1.797203 0.000000 7.215267 2.746551 5.479093 3.267940 5.360038 3.627496 2.825192 2.183922 4.361887 3.143964 4.899173 5.181259 1.104644 4.650564 4.880242 5.458429 5.884944 6.296299 6.032906 6.688932 6.789905 7.136703 7.533322 2.708729 3.851335 3.104245 3.067823 2.724428 0.000000 6.893455 2.669913 7.013285 4.237421 6.496532 4.069750 3.562577 2.179663 4.857013 4.565590 5.036531 5.998580 1.103750 6.044704 4.939245 5.116351 6.258973 7.012368 6.121723 7.091128 6.379051 7.326540 7.383397 3.781545 4.322322 2.548236 4.692483 4.115642 1.787428 0.000000 8.366110 3.423205 6.641538 4.059975 6.675227 4.451843 2.950779 2.181147 5.561285 4.392273 5.314133 6.543147 1.106259 5.906818 6.034945 5.616175 6.267734 7.756743 7.317482 8.118039 6.766854 7.316147 7.540693 2.721093 3.626685 2.512276 4.137487 4.295883 1.795517 1.790131 0.000000 3.022513 2.350285 6.518961 4.020050 4.673625 2.638227 4.614115 3.819462 2.163274 4.602249 3.157692 3.427860 4.545658 5.256689 1.091824 3.074360 4.406642 3.892108 2.172748 3.440497 4.281176 5.318248 5.270563 5.534333 5.066597 4.173417 5.550935 4.153508 4.670790 4.349562 5.596794 0.000000 6.692541 5.407381 2.465085 3.863513 1.025579 4.081636 5.328136 6.140990 3.382278 3.380949 4.708006 2.098387 6.896579 2.039527 4.531047 5.994392 4.401052 2.584804 4.759848 3.980776 6.844682 5.503402 6.638691 5.700004 5.736207 6.977236 4.152667 3.729195 6.351968 7.520101 7.669150 5.491341 0.000000 5.166858 2.447949 7.160605 3.988522 5.676850 2.769062 3.962965 3.223158 3.488528 5.210714 2.169692 4.824731 4.464084 6.010810 3.262515 1.095012 3.434151 5.681741 4.448337 5.545713 2.184968 3.919299 3.446817 5.029913 3.877668 2.907214 5.956749 5.223412 5.070998 4.434151 5.206344 2.541167 6.508510 0.000000 7.170233 4.147908 4.057157 2.625550 3.173181 2.739312 3.482148 4.482064 3.366821 3.621737 2.170995 3.483549 5.820297 3.401490 4.511159 3.433570 1.095205 4.645817 5.451634 5.519281 3.919476 2.185448 3.447683 4.216812 3.177531 4.833517 4.269189 4.420054 5.851364 6.528902 6.384225 4.909369 3.613306 4.329566 0.000000 5.086785 5.839409 4.554866 5.193152 2.607449 4.799330 6.654218 6.979484 3.447783 4.741682 5.479519 2.177604 7.613071 3.858549 3.896392 6.435267 5.555084 1.096381 3.409665 2.162190 7.318729 6.557855 7.375492 7.191702 7.174294 7.792988 5.693647 4.547642 7.064782 7.935171 8.576178 4.988124 2.353176 6.716066 5.143309 0.000000 3.040378 6.086543 6.756687 6.388857 4.595702 5.473722 7.667399 7.496983 3.955237 6.208500 6.028841 3.460340 8.068021 5.811674 3.443561 6.497320 6.489745 2.175891 2.186426 1.093220 7.333591 7.326112 7.715994 8.384542 8.192989 8.154734 7.253317 5.718392 7.679331 8.055578 9.146863 4.348698 4.671444 6.492857 6.482373 2.495907 0.000000 6.655167 4.857184 8.710167 5.784058 7.229090 4.753439 5.699811 5.337423 5.427638 7.167775 3.442481 6.511188 6.704653 7.695348 5.253760 2.176018 3.920360 7.242944 6.157960 7.098760 1.095888 3.439616 2.179687 6.753365 5.160572 4.743678 7.880091 7.414123 7.401556 6.745933 7.247850 4.710457 7.862366 2.515698 5.015296 8.166403 7.913932 0.000000 8.310100 5.904623 6.397137 4.941945 5.477394 4.736736 5.378552 6.185508 5.348876 6.107666 3.443724 5.584683 7.681062 5.879240 6.109623 3.920388 2.175681 6.456193 6.917821 7.074851 3.439448 1.095973 2.180150 6.172917 4.659297 6.124600 6.693261 6.870538 7.961133 8.282743 8.142172 6.315857 5.689907 5.015224 2.516934 6.922487 7.901609 4.347089 0.000000 8.095442 6.172468 8.409886 6.145281 7.154052 5.480163 6.257889 6.519228 6.142454 7.517339 3.932626 6.811098 8.036326 7.647042 6.403209 3.444362 3.444016 7.562883 7.211716 7.751465 2.181643 2.181832 1.095876 7.216440 5.479064 6.091653 8.174126 8.062091 8.585461 8.371549 8.498559 6.242601 7.539654 4.354499 4.355097 8.253902 8.532894 2.513652 2.513376 0.000000 0.2576758 0.1540524 0.1346225 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= 258 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14706 NPrTT= 74824 LenC2= 13498 LenP2D= 43505. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 265 RedAO= T EigKep= 5.13D-04 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -967.799531023931 -967.789626711244 0.009904312687 -968.031793062642 -0.242166351398 -968.070830760496 -0.039037697854 -968.170761543655 -0.099930783159 -968.172967690403 -0.002206146748 -968.173462539055 -0.000494848652 -968.173545577134 -0.000083038079 -968.173551747856 -0.000006170721 -968.173552135040 -0.000000387184 -968.173552176562 -0.000000041523 -968.173552180990 -0.000000004428 -968.173552181493 -0.000000000503 -968.173552181602 -0.000000000109 -968.173552181600 0.000000000003 -968.173552182 15 9.554241684444e+02 -6.127747910919e+03 2.265264800691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=630765535. IVT= 232485 IEndB= 232485 NGot= 939524096 MDV= 318168977 LenX= 318168977 LenY= 318098311 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.29204091e-03 -5.48462735e-01 1.21842702e-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 35 8 8 7 7 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 0.013401155 -0.004020105 0.015222385 0.013301285 -0.000121015 0.010184956 -0.039099607 0.016498233 -0.061855747 0.016364105 -0.007142671 -0.009559022 0.000356103 -0.013316221 0.012948708 -0.012464196 -0.002371617 -0.004009264 -0.024538359 0.005332041 0.006426713 -0.003748521 -0.007779785 0.003190627 0.000437494 -0.000490775 -0.005151341 0.000648846 -0.001008857 -0.004145676 0.002894751 -0.003184956 -0.001836574 -0.002503459 0.010227087 -0.011245541 0.005732799 -0.007382518 0.002974888 0.037293990 -0.000999159 0.041278339 -0.001134794 -0.009146555 0.008055234 0.005452992 -0.004719436 0.005039946 -0.000375542 0.003800339 -0.008704423 -0.004748998 0.000035555 -0.002580149 -0.003426414 0.001787978 -0.004583819 0.009791438 0.008224600 0.003433310 -0.000762010 -0.001854362 0.008650339 -0.005156622 0.006296665 -0.004282404 -0.007418154 0.004638428 0.007029310 0.003328648 0.003831053 0.000524887 0.004701591 -0.003950107 0.001131271 -0.001379746 -0.004563169 -0.006531711 -0.000261086 0.008254273 0.007486484 0.001182746 0.001060493 0.002379457 0.000559020 0.004243396 -0.004944294 0.000484052 -0.001204072 0.003293396 -0.003558690 -0.006184613 -0.002666703 0.000576892 0.004384998 -0.004120919 -0.001207671 -0.003699152 -0.003792428 0.000887688 -0.001072434 -0.000097932 0.000284205 -0.001075680 -0.002164891 0.000356824 0.001879688 -0.003587741 0.001218385 0.000432363 0.000400333 -0.000521600 -0.001307479 0.005044423 -0.003266346 0.003381647 -0.001872822 -0.003683194 0.002285901 0.003038394 0.061855747 0.010375436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.190882094328 -968.190897932732 -0.000015838404 -968.190896744042 0.000001188690 -968.190898305462 -0.000001561420 -968.190898333616 -0.000000028154 -968.190898351497 -0.000000017881 -968.190898353272 -0.000000001774 -968.190898353430 -0.000000000159 -968.190898353440 -0.000000000009 -968.190898353 9 9.545600485156e+02 -6.081712038991e+03 2.242686012133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=630765535. IVT= 232485 IEndB= 232485 NGot= 939524096 MDV= 318168977 LenX= 318168977 LenY= 318098311 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= 35245 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.767955 -18.748275 -14.050271 -14.020207 -10.014553 -10.005384 -9.976665 -9.967935 -9.958738 -9.945654 -9.943185 -9.938428 -9.932436 -9.931304 -9.925879 -9.919108 -9.910039 -9.909661 -9.909429 -9.907115 -9.906552 -9.895174 -0.964198 -0.953848 -0.877720 -0.847031 -0.806996 -0.781345 -0.755853 -0.734264 -0.701427 -0.696009 -0.680098 -0.676701 -0.669777 -0.631576 -0.598644 -0.579182 -0.560020 -0.553854 -0.542759 -0.530144 -0.522051 -0.497599 -0.475355 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21403 0.78694 1.21297 1.36552 1.08111 0.42040 0.54239 0.30977 0.02048 0.02670 0.01399 1.13247 0.85920 0.94628 0.94967 1.17737 0.93190 1.27393 0.38546 0.19564 0.44337 1.13253 0.85918 0.97595 0.85205 1.02932 1.30559 1.03914 0.36081 0.42989 0.24355 1.15937 0.83078 0.82368 0.79977 1.06354 1.05109 0.90666 0.19291 0.28904 0.03533 1.15916 0.83107 0.82341 0.76011 1.12763 0.98900 1.00224 0.39215 0.18526 0.15464 1.17454 0.81356 0.73748 0.65251 0.88154 0.78109 0.81916 0.04922 0.00925 0.03568 1.17435 0.81410 0.73525 0.65937 0.91067 0.79695 0.92395 0.17043 0.10248 0.21989 1.17450 0.81405 0.74643 0.53060 0.82753 0.80956 0.89030 0.05626 0.01845 0.12297 1.17432 0.81375 0.74875 0.42695 0.85386 0.86789 0.88097 -0.01749 -0.05683 -0.05687 1.17427 0.81412 0.73439 0.66909 0.90969 0.89844 0.85485 0.19891 0.15785 0.07946 1.17440 0.81378 0.75259 0.42622 0.84059 0.83903 0.90457 -0.00254 0.02924 -0.16821 1.17434 0.81389 0.75448 0.39873 0.85259 0.90181 0.82614 0.00276 -0.02149 0.03497 1.17424 0.81428 0.72734 0.69728 0.90576 0.89088 0.91854 0.19080 0.16839 0.23069 1.17459 0.81399 0.79488 0.24281 0.73888 0.89193 0.83367 0.14530 0.18565 0.07820 1.17435 0.81391 0.75309 0.56881 0.84853 0.88518 0.89171 0.01360 0.15548 0.15182 1.17438 0.81402 0.75125 0.55918 0.86883 0.84370 0.90374 0.16774 0.21613 0.07315 1.17438 0.81397 0.75183 0.56317 0.84948 0.82022 0.94343 0.09985 0.15260 0.19527 1.17435 0.81404 0.74914 0.55365 0.84898 0.87860 0.89795 0.13155 0.17689 0.17288 1.17449 0.81396 0.74120 0.70634 0.83977 0.90394 0.79021 0.10612 0.13060 0.05609 1.17439 0.81407 0.75569 0.54043 0.87621 0.87357 0.86605 0.16638 0.11851 0.01138 1.17441 0.81413 0.75474 0.52814 0.85161 0.82517 0.92809 0.07141 0.12044 0.16148 1.17442 0.81413 0.75511 0.52690 0.86366 0.83394 0.90657 0.16486 0.20758 -0.01992 1.17443 0.81416 0.75572 0.54026 0.86256 0.82592 0.91228 0.15994 0.14645 0.04812 0.51502 0.25022 0.51469 0.22028 0.51813 0.26157 0.51106 0.24381 0.50811 0.24416 0.51081 0.26214 0.50868 0.25381 0.50840 0.28114 0.50881 0.21048 0.48984 0.18689 0.51271 0.22919 0.51188 0.22821 0.51328 0.24817 0.51195 0.23363 0.51598 0.25721 0.51584 0.25716 0.51578 0.25511 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 Br O O N N 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 0.005705 -0.295293 -0.227995 -0.152172 -0.424660 0.045966 -0.507423 0.009337 0.364701 -0.491087 0.390321 0.261772 -0.718200 0.100104 -0.256482 -0.372112 -0.364210 -0.398027 -0.262725 -0.196676 -0.229617 -0.227249 -0.239830 0.234755 0.265029 0.220307 0.245131 0.247737 0.227056 0.237513 0.210465 0.280707 0.323264 0.258099 0.259905 0.238548 0.254416 0.226808 0.227000 0.229113 0.00000 -3.52786606e-01 -3.44775649e-01 3.47837021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8967 -0.8763 0.8841 1.5342 -143.0992 -126.7669 -158.4929 5.6526 -11.3473 0.7379 -0.3129 16.0194 -15.7065 5.6526 -11.3473 0.7379 -166.8734 -22.7810 48.4972 -41.9179 22.7023 -27.6516 -48.3954 -36.3423 -57.3158 -20.9178 -4166.1439 -2342.4291 -3897.0240 -443.9940 -258.5654 -328.4284 -249.4764 -329.7563 -119.2357 -1005.2455 -1224.5666 -965.9918 -50.1856 -87.6693 -141.3509 0 -968.1908984 6.766E-9 3.574E-5 -0.2326242,11.9100374,-11.6774131,4.2025614,-8.4364444,0.5486247 C01 [X(C18H17Br1N2O2)] -0.3527866 -0.3447756 0.347837 @ 0.000007406 0.000009252 -0.000015040 0.000091784 0.000158270 0.000022712 0.000000986 -0.000016258 0.000020042 0.000007781 -0.000050016 -0.000007066 -0.000030980 0.000009413 -0.000014064 0.000044385 -0.000119651 -0.000034109 0.000036005 0.000098048 -0.000042658 -0.000073115 -0.000185921 -0.000030220 0.000011044 -0.000018375 0.000048492 -0.000100091 0.000036735 0.000066386 -0.000042477 0.000066470 -0.000015723 -0.000000091 -0.000003299 0.000011752 -0.000019426 0.000050906 0.000036018 -0.000014985 -0.000007653 -0.000049442 -0.000008380 0.000007399 -0.000028850 0.000018403 -0.000006375 0.000010482 -0.000009205 -0.000015262 0.000010839 -0.000019260 0.000011088 -0.000040223 0.000018071 0.000022283 -0.000003927 -0.000002688 -0.000009775 -0.000002878 0.000028738 -0.000016755 0.000009916 -0.000003382 0.000000466 0.000025371 -0.000002016 0.000011039 -0.000010428 -0.000004409 -0.000011974 0.000006813 0.000001431 -0.000011069 0.000012567 0.000010871 0.000026202 0.000005941 0.000005704 -0.000016943 0.000001092 0.000011252 -0.000014314 -0.000010950 0.000000527 0.000001778 0.000002183 0.000012524 0.000001032 0.000003302 0.000013885 -0.000007143 0.000008044 0.000007394 0.000005138 -0.000004996 -0.000009949 -0.000006946 -0.000000507 0.000003478 -0.000002862 0.000005773 0.000009471 -0.000008609 0.000001400 -0.000008766 0.000003988 -0.000007138 -0.000006153 0.000011370 -0.000016886 0.000010740 0.000007896 0.000007450 -0.000003731 -0.000007581 0.000008203 0.000007221 -0.000001990 0.000010327 356.10879999999975 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40BrOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000212323 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.10879999999975 0 1 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40BrOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-408.inp" -scrdir="/scratch/" chk=000212323-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212323 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 79 16 16 14 14 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 78.9183361 15.9949146 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000077 0.096963 0.027218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.701402e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.2750955459 265 615 265 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 356.10879999999975 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40BrOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.318900 0.000000 8.356812 5.515173 0.000000 6.696805 2.363945 3.407557 0.000000 6.203978 4.409113 2.316797 2.924957 0.000000 5.391566 1.523645 4.432520 1.467408 3.133420 0.000000 7.537534 2.419457 4.516116 1.489887 4.405982 2.323515 0.000000 6.789940 1.492476 5.665539 2.435645 5.139148 2.416137 1.573070 0.000000 4.260025 2.448153 4.432966 2.556818 2.521412 1.533757 3.733198 3.701779 0.000000 6.923546 3.195107 2.467156 1.483040 2.468872 2.511504 2.534218 3.325156 2.898992 0.000000 5.789167 2.503042 5.300696 2.467929 3.948586 1.548162 2.950221 3.151837 2.522132 3.795208 0.000000 4.782594 3.754314 3.656232 3.097585 1.426130 2.633810 4.524108 4.835139 1.425313 2.945188 3.489739 0.000000 7.277951 2.453021 6.149055 3.425999 5.880929 3.591351 2.618515 1.531708 4.568411 3.751651 4.603288 5.599726 0.000000 7.167549 4.354932 1.263212 2.432578 1.398233 3.260196 3.742114 4.699376 3.184427 1.527461 4.261003 2.536454 5.267212 0.000000 2.918250 2.749732 5.792231 3.783773 3.784511 2.498926 4.703714 4.226255 1.419683 4.157120 3.177118 2.444434 4.966346 4.543651 0.000000 5.617657 2.840140 6.697107 3.684050 5.244322 2.579060 3.798021 3.505548 3.389324 5.019352 1.414863 4.553377 4.930040 5.621227 3.487657 0.000000 6.745803 3.796246 5.018811 2.913670 3.870592 2.562058 3.524242 4.217516 3.318785 4.156386 1.416842 3.798955 5.675318 4.210371 4.200329 2.446468 0.000000 4.232556 4.857756 4.618991 4.512639 2.420103 3.903820 5.917046 6.084125 2.458439 4.245378 4.613404 1.422674 6.755740 3.672247 2.800309 5.479683 4.895883 0.000000 1.962085 4.127407 6.417479 4.992315 4.242780 3.808345 6.039919 5.602414 2.455253 5.137563 4.384485 2.820737 6.227057 5.239485 1.402025 4.644942 5.212989 2.415590 0.000000 2.925632 5.031482 5.944830 5.311703 3.731371 4.382392 6.577005 6.426932 2.862079 5.202753 4.996071 2.470464 7.048986 4.910605 2.449921 5.534089 5.517687 1.404893 1.410518 0.000000 6.444222 4.237491 7.656269 4.837627 6.224557 3.877317 4.880109 4.736910 4.605893 6.226823 2.451774 5.610968 6.192225 6.673648 4.661213 1.412978 2.824487 6.433591 5.640627 6.458248 0.000000 7.447054 4.928861 6.241752 4.280031 5.120861 3.865490 4.670069 5.284981 4.553563 5.554562 2.452492 5.017724 6.799931 5.537810 5.214970 2.824426 1.412305 5.943712 6.115931 6.443432 2.445157 0.000000 7.314396 5.110756 7.465854 5.082346 6.176858 4.384345 5.250411 5.506171 5.087107 6.455131 2.836750 5.809223 7.027345 6.643244 5.410907 2.450839 2.450880 6.639140 6.305655 6.869163 1.414017 1.414701 0.000000 8.397965 3.292077 4.404170 2.141095 4.820883 3.276468 1.101291 2.243702 4.543639 2.622490 4.017881 5.156816 2.698647 3.868293 5.574344 4.895485 4.443051 6.550650 6.864004 7.309597 5.943230 5.576440 6.241572 0.000000 8.018455 3.030081 5.026452 2.124687 4.899044 2.758055 1.103627 2.210907 4.258687 3.391776 2.772602 5.053180 3.455634 4.344185 5.206075 3.509845 3.089629 6.445172 6.553035 7.104099 4.334685 4.002152 4.548635 1.792559 0.000000 7.159687 2.115591 6.591352 3.259032 6.001263 3.054299 2.214922 1.107678 4.405765 4.344864 3.296626 5.634706 2.183554 5.642728 4.763316 3.256281 4.364323 6.854640 6.152838 7.095078 4.298741 5.188184 5.166123 2.908421 2.348410 0.000000 7.945868 3.858673 2.549285 2.119586 3.363369 3.397045 2.617481 3.576371 3.977449 1.100086 4.584240 4.018367 3.746105 2.122859 5.196367 5.777616 4.862878 5.284330 6.201520 6.268017 6.948762 6.208988 7.137643 2.231996 3.482934 4.577514 0.000000 6.285257 2.997194 3.188971 2.178015 2.791026 2.681648 3.092694 3.373972 2.708784 1.113151 4.176952 2.857383 3.496794 2.187720 3.718291 5.239301 4.804524 3.972863 4.608361 4.746278 6.556450 6.214101 6.974113 3.226995 4.080141 4.460364 1.797203 0.000000 7.215266 2.746551 5.479092 3.267940 5.360038 3.627495 2.825192 2.183921 4.361886 3.143964 4.899172 5.181259 1.104643 4.650564 4.880242 5.458429 5.884944 6.296299 6.032905 6.688932 6.789905 7.136702 7.533322 2.708729 3.851335 3.104245 3.067822 2.724428 0.000000 6.893454 2.669913 7.013285 4.237421 6.496532 4.069749 3.562577 2.179663 4.857013 4.565590 5.036530 5.998580 1.103750 6.044705 4.939245 5.116351 6.258973 7.012368 6.121723 7.091128 6.379052 7.326540 7.383397 3.781545 4.322322 2.548236 4.692483 4.115643 1.787429 0.000000 8.366110 3.423205 6.641538 4.059975 6.675227 4.451843 2.950779 2.181147 5.561285 4.392272 5.314132 6.543146 1.106259 5.906818 6.034945 5.616175 6.267734 7.756743 7.317482 8.118039 6.766854 7.316147 7.540693 2.721093 3.626685 2.512276 4.137487 4.295883 1.795517 1.790132 0.000000 3.022513 2.350284 6.518960 4.020050 4.673626 2.638226 4.614114 3.819462 2.163274 4.602248 3.157692 3.427860 4.545658 5.256690 1.091824 3.074360 4.406642 3.892109 2.172749 3.440497 4.281176 5.318248 5.270563 5.534332 5.066597 4.173416 5.550935 4.153508 4.670789 4.349561 5.596793 0.000000 6.692541 5.407381 2.465085 3.863513 1.025579 4.081636 5.328136 6.140990 3.382278 3.380949 4.708006 2.098388 6.896579 2.039527 4.531048 5.994391 4.401053 2.584805 4.759848 3.980776 6.844683 5.503403 6.638692 5.700004 5.736208 6.977237 4.152667 3.729194 6.351968 7.520101 7.669150 5.491341 0.000000 5.166858 2.447949 7.160605 3.988522 5.676850 2.769061 3.962965 3.223158 3.488527 5.210713 2.169692 4.824730 4.464084 6.010810 3.262515 1.095012 3.434151 5.681741 4.448336 5.545713 2.184969 3.919298 3.446817 5.029913 3.877669 2.907214 5.956749 5.223412 5.070998 4.434151 5.206344 2.541166 6.508510 0.000000 7.170233 4.147908 4.057156 2.625550 3.173181 2.739313 3.482148 4.482064 3.366820 3.621737 2.170996 3.483549 5.820297 3.401489 4.511159 3.433570 1.095205 4.645817 5.451634 5.519281 3.919476 2.185448 3.447683 4.216812 3.177531 4.833517 4.269189 4.420054 5.851364 6.528902 6.384225 4.909369 3.613306 4.329566 0.000000 5.086785 5.839408 4.554866 5.193151 2.607449 4.799330 6.654217 6.979484 3.447783 4.741682 5.479519 2.177604 7.613071 3.858549 3.896392 6.435266 5.555084 1.096380 3.409665 2.162191 7.318729 6.557855 7.375492 7.191702 7.174294 7.792988 5.693647 4.547642 7.064781 7.935171 8.576178 4.988124 2.353176 6.716065 5.143308 0.000000 3.040378 6.086543 6.756687 6.388856 4.595702 5.473723 7.667399 7.496983 3.955238 6.208500 6.028841 3.460339 8.068021 5.811675 3.443561 6.497319 6.489746 2.175891 2.186426 1.093221 7.333592 7.326112 7.715995 8.384542 8.192989 8.154734 7.253317 5.718392 7.679331 8.055578 9.146863 4.348699 4.671445 6.492857 6.482373 2.495906 0.000000 6.655166 4.857184 8.710167 5.784059 7.229090 4.753440 5.699812 5.337424 5.427638 7.167775 3.442481 6.511188 6.704653 7.695349 5.253760 2.176019 3.920360 7.242945 6.157960 7.098759 1.095888 3.439616 2.179687 6.753366 5.160572 4.743679 7.880092 7.414124 7.401556 6.745933 7.247851 4.710457 7.862366 2.515698 5.015296 8.166403 7.913933 0.000000 8.310099 5.904623 6.397136 4.941946 5.477394 4.736737 5.378552 6.185508 5.348875 6.107666 3.443724 5.584683 7.681062 5.879240 6.109624 3.920388 2.175681 6.456193 6.917821 7.074850 3.439448 1.095973 2.180151 6.172917 4.659297 6.124600 6.693261 6.870538 7.961133 8.282743 8.142172 6.315857 5.689907 5.015224 2.516934 6.922487 7.901609 4.347089 0.000000 8.095442 6.172468 8.409885 6.145281 7.154051 5.480163 6.257889 6.519228 6.142454 7.517339 3.932626 6.811098 8.036327 7.647042 6.403209 3.444362 3.444016 7.562883 7.211716 7.751464 2.181643 2.181832 1.095876 7.216440 5.479064 6.091653 8.174126 8.062091 8.585461 8.371549 8.498559 6.242601 7.539654 4.354499 4.355097 8.253902 8.532894 2.513653 2.513376 0.000000 C18H17BrN2O2 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 0 356.10879999999975 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40BrOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2576758 0.1540524 0.1346225 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= 14706 NPrTT= 74824 LenC2= 13498 LenP2D= 43505. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 265 RedAO= T EigKep= 5.13D-04 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -967.830898855750 -967.765753414375 0.065145441375 -968.028639406430 -0.262885992055 -968.106946445656 -0.078307039226 -968.186854514729 -0.079908069073 -968.190189896683 -0.003335381954 -968.190732206438 -0.000542309755 -968.190829465626 -0.000097259188 -968.190834119821 -0.000004654196 -968.190834614250 -0.000000494429 -968.190834709494 -0.000000095244 -968.190834716682 -0.000000007188 -968.190834717375 -0.000000000693 -968.190834717488 -0.000000000113 -968.190834717456 0.000000000032 -968.190834717 15 9.545603071492e+02 -6.081712130168e+03 2.242685892756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=630765971. IVT= 232921 IEndB= 232921 NGot= 939524096 MDV= 318168541 LenX= 318168541 LenY= 318097875 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523427 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=630545119. 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= 35245 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.80D+02 1.27D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.06D+02 1.65D+00. 120 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 7.28D-01 1.81D-01. 120 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 7.17D-04 2.47D-03. 93 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.14D-07 4.12D-05. 10 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.35D-11 2.62D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.11D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 586 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.893 22.940 226.015 13.381 15.821 193.774 466.436 80.213 413.221 58.327 64.962 354.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5315.800S 2017-11-18T17:56:42.000+01:00 -18.76797 -18.74828 -14.05027 -14.02020 -10.01455 -10.00538 -9.97665 -9.96793 -9.95874 -9.94565 -9.94320 -9.93843 -9.93244 -9.93130 -9.92588 -9.91910 -9.91004 -9.90966 -9.90943 -9.90711 -9.90655 -9.89518 -0.96420 -0.95386 -0.87772 -0.84704 -0.80699 -0.78134 -0.75585 -0.73427 -0.70143 -0.69601 -0.68010 -0.67670 -0.66978 -0.63158 -0.59865 -0.57918 -0.56002 -0.55386 -0.54276 -0.53015 -0.52205 -0.49760 -0.47536 -0.46404 -0.44914 -0.44089 -0.43322 -0.42741 -0.42180 -0.41887 -0.40580 -0.39960 -0.39530 -0.38574 -0.37936 -0.37530 -0.36267 -0.36065 -0.35920 -0.35258 -0.34682 -0.34077 -0.33644 -0.33291 -0.32178 -0.32148 -0.31036 -0.30316 -0.29800 -0.28317 -0.25773 -0.25334 -0.24966 -0.22967 -0.22845 -0.22386 -0.21630 -0.20781 -0.19159 -0.06900 -0.06428 -0.04951 -0.04243 -0.03795 -0.02721 0.04001 0.04722 0.04978 0.05149 0.05513 0.06351 0.06953 0.08028 0.08749 0.09492 0.09653 0.09741 0.10587 0.11060 0.12123 0.12898 0.13284 0.13566 0.14034 0.14411 0.14520 0.15078 0.15746 0.15999 0.17040 0.17860 0.17937 0.19244 0.19478 0.19842 0.20405 0.21389 0.21619 0.21915 0.22554 0.23107 0.23658 0.24307 0.25608 0.26138 0.26848 0.26964 0.27648 0.28148 0.28428 0.29116 0.29373 0.30299 0.31076 0.31407 0.31596 0.32821 0.32976 0.33780 0.33991 0.34714 0.35231 0.35538 0.35901 0.36228 0.36599 0.37070 0.37848 0.38182 0.38427 0.39261 0.39527 0.40181 0.40245 0.40981 0.41674 0.41856 0.42489 0.42849 0.43212 0.43737 0.44266 0.45609 0.47122 0.47436 0.48498 0.48758 0.49921 0.51339 0.51682 0.53242 0.53848 0.54401 0.55418 0.56303 0.57832 0.58739 0.59829 0.61575 0.62295 0.63528 0.63972 0.64914 0.66031 0.67056 0.67449 0.70172 0.70436 0.72069 0.72487 0.74355 0.77376 0.78687 0.81026 0.81714 0.82718 0.83663 0.85737 0.87686 0.89751 0.90558 0.91625 0.91813 0.93860 0.94672 0.95177 0.95837 0.96809 0.99246 1.00714 1.01318 1.02513 1.05029 1.06722 1.07246 1.07945 1.09501 1.11118 1.12062 1.14099 1.15154 1.15642 1.16519 1.18054 1.19504 1.21628 1.23459 1.24607 1.28617 1.29679 1.34484 1.35202 1.37119 1.41784 1.46782 1.49117 1.51985 1.60443 1.66410 1.86551 7.69610 22.27427 22.38555 22.43915 22.49416 22.53712 22.55565 22.56060 22.58447 22.58914 22.62294 22.63335 22.65238 22.67812 22.68628 22.69409 22.70541 22.76554 22.79998 31.49951 31.57183 41.53893 41.60119 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 Br O O N N 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 0.005682 -0.295378 -0.228003 -0.152314 -0.424746 0.046123 -0.507431 0.009529 0.364572 -0.491029 0.390165 0.261914 -0.718140 0.100173 -0.256189 -0.372253 -0.364082 -0.398111 -0.262647 -0.196699 -0.229620 -0.227168 -0.239882 0.234704 0.265011 0.220268 0.245085 0.247724 0.227037 0.237499 0.210454 0.280661 0.323269 0.258038 0.259932 0.238577 0.254409 0.226785 0.226958 0.229122 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 Br O O N N C C C C C C C C C C C C C C C C C C 0.005682 -0.295378 -0.228003 -0.152314 -0.101477 0.046123 -0.007716 0.229797 0.364572 0.001781 0.390165 0.261914 -0.043149 0.100173 0.024472 -0.114215 -0.104150 -0.159535 -0.262647 0.057710 -0.002836 -0.000211 -0.010759 0.00000 -2.15799064e-01 5.13536254e-01 2.32960671e-01 2.58893445e+02 2.29397020e+01 2.26014635e+02 1.33811056e+01 1.58210142e+01 1.93773558e+02 -6.8858 -1.3541 -0.0008 -0.0005 -0.0003 4.9608 24.2874 38.7604 48.7571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2531 38.6653 48.7508 56.6154 60.4402 85.8526 121.6461 144.2349 162.0708 174.6976 216.2642 230.7719 235.6431 248.4736 262.7722 285.3880 304.6546 317.7736 357.4390 374.8206 397.8248 406.0960 411.9284 457.3867 465.8688 496.0446 516.0067 542.7923 564.1177 585.6980 614.6879 644.6087 648.2857 683.5097 691.3884 707.8795 715.6828 727.8942 745.8821 766.7801 794.3215 813.8830 832.5049 839.0585 861.2024 869.6152 883.8594 893.0142 911.8711 922.0358 932.6933 947.7819 964.1776 985.4389 989.6181 991.8602 999.2882 1026.5524 1040.7536 1067.7506 1078.6540 1081.4618 1095.7528 1106.5134 1136.2753 1164.5354 1170.9360 1177.0588 1193.9417 1212.3118 1230.7911 1249.3054 1260.6964 1266.0926 1286.2884 1306.5457 1311.9117 1334.8744 1338.2641 1350.3324 1362.4299 1378.8184 1386.5342 1391.1307 1433.2212 1441.7480 1456.3336 1459.8283 1469.3477 1472.6302 1475.4587 1475.9778 1577.7041 1591.0688 1598.6591 1607.2319 1641.1038 2927.9959 2984.1509 2992.1263 3025.4053 3080.5152 3092.2863 3098.9937 3107.6733 3123.8636 3131.6612 3133.4669 3147.0282 3155.0620 3165.7805 3175.5328 3188.0430 3500.1343 6.2303 3.6893 4.6885 4.1963 7.4677 5.9441 5.2189 5.5928 4.3503 4.3869 1.7105 2.6665 4.2871 4.2311 5.6919 3.8026 5.8733 5.0644 4.4411 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