Gaussian 09 GINC-KIMIK2032 CBGUSER 000232856 EM64L-G09RevD.01 15-Dec-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 312.0959999999998 0 1 AuxInfo=1/0/N:18,13,8,7,6,5,17,14,12,15,20,11,4,16,3,9,10,19,1,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39BrO1C3C3CCCCC3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s4s11;s11;s9;s10;s15;s14s16;s13;s2s16;s1s19;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1656.inp" -scrdir="/scratch/" chk=000232856.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 000232856 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 20 20 20 19 4 5 9 6 12 7 21 22 8 23 24 8 25 26 27 28 10 14 11 15 12 13 29 18 30 31 17 32 16 33 17 19 34 35 36 37 20 38 39 1.9442 1.2065 1.3821 1.5062 1.4401 1.5053 1.4291 1.5341 1.1102 1.1117 1.5332 1.1092 1.1119 1.5313 1.1076 1.1057 1.1076 1.1056 1.4224 1.4333 1.4404 1.4281 1.3735 1.5075 1.0897 1.5282 1.1096 1.1105 1.3702 1.0907 1.3766 1.0921 1.4275 1.4952 1.0933 1.0975 1.0955 1.0964 1.5192 1.1065 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 10 9 9 11 10 10 12 4 4 11 11 11 11 18 18 30 9 9 17 10 10 16 15 15 17 14 14 16 13 13 13 35 35 36 2 2 16 1 1 1 19 19 38 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 5 9 9 6 12 12 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 14 14 11 15 15 12 13 13 11 29 29 18 30 31 30 31 31 17 32 32 16 33 33 17 19 19 16 34 34 35 36 37 36 37 37 16 20 20 19 38 39 38 39 39 121.3568 119.4946 119.132 122.8902 120.2553 116.8418 113.3031 110.2835 108.3532 108.9661 109.5905 106.0913 113.2193 110.1537 108.2759 109.4704 109.7032 105.741 110.5045 109.8276 109.9249 109.9089 110.4396 106.1441 110.2575 109.8759 110.0609 109.9081 110.4952 106.1647 119.9507 121.7115 118.3377 119.24 119.1978 121.5619 119.4684 120.9234 119.6061 121.5873 118.2048 120.2076 111.1045 110.6957 110.222 110.2433 109.64 104.7507 121.3596 118.8716 119.7671 121.1694 118.0241 120.8037 119.6787 123.264 117.0449 120.2474 121.4044 118.346 111.25 111.3083 111.7436 107.5548 106.8892 107.8714 122.2315 122.9419 114.8222 112.8388 107.1633 107.1856 110.4653 111.0385 107.9266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 12 12 12 3 3 6 6 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 14 14 3 3 10 10 9 9 15 15 9 9 11 11 10 10 13 13 10 10 10 12 12 12 11 11 11 30 30 30 31 31 31 9 9 32 32 10 10 33 33 15 15 19 19 15 15 17 17 2 2 2 16 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 6 12 6 12 7 21 22 7 21 22 10 14 10 14 8 23 24 8 23 24 11 29 11 29 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 15 11 15 17 32 17 32 12 13 12 13 16 33 16 33 4 29 4 29 18 30 31 18 30 31 35 36 37 35 36 37 35 36 37 16 34 16 34 17 19 17 19 14 34 14 34 2 20 2 20 1 38 39 1 38 39 -2.2179 179.1179 179.2779 0.6137 17.8433 140.2864 -103.9958 -163.6472 -41.2041 74.5137 -0.2888 179.7978 -178.8265 1.2601 16.2741 139.2168 -105.5983 -165.019 -42.0763 73.1086 -0.3809 179.797 -179.1238 1.0541 -47.0169 74.4034 -169.167 -170.1888 -48.7684 67.6611 74.1279 -164.4518 -48.0223 -45.1625 76.1281 -167.3095 -168.4824 -47.1918 69.3705 75.9074 -162.8019 -46.2396 61.2588 -60.0126 -176.8508 -60.1134 178.6152 61.777 -176.8938 61.8348 -55.0034 -0.2719 179.5323 179.6443 -0.5515 -179.709 0.7672 0.3763 -179.1476 0.5079 179.9705 -179.2915 0.171 -0.0856 179.3218 179.7138 -0.8787 -0.1907 179.6278 -179.6604 0.1581 -85.969 36.8698 152.2878 93.4928 -143.6684 -28.2504 -61.3315 178.7312 58.0543 175.5693 55.632 -65.0448 60.7506 -59.1867 -179.8635 0.4341 -179.0268 179.9538 0.4929 0.8994 179.5786 -178.4917 0.1876 -1.0783 178.3989 -179.8384 -0.3612 -150.427 30.3182 28.2846 -150.9702 -12.0798 107.8505 -132.4439 167.1692 -72.9005 46.8051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 12403 NPrTT= 62238 LenC2= 11186 LenP2D= 35960. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 1.80D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00393 0.00443 0.00550 0.00627 0.00778 0.01113 0.01282 0.01468 0.01542 0.01656 0.01669 0.01685 0.01842 0.01952 0.02007 0.02057 0.02114 0.02134 0.02214 0.02319 0.02749 0.03061 0.03527 0.04046 0.04290 0.04351 0.04920 0.05295 0.05469 0.05495 0.05596 0.05747 0.06038 0.06795 0.07120 0.07237 0.07803 0.08025 0.09370 0.09451 0.09541 0.09594 0.11554 0.12161 0.13127 0.14236 0.15776 0.15998 0.16002 0.16010 0.16015 0.16068 0.16160 0.16209 0.17102 0.18517 0.19288 0.22234 0.22405 0.22593 0.23351 0.23677 0.24140 0.24384 0.24807 0.24995 0.25016 0.25141 0.25351 0.27869 0.28227 0.28339 0.28827 0.29731 0.30805 0.31123 0.31465 0.32334 0.32396 0.32430 0.32548 0.32585 0.32685 0.32755 0.32849 0.32857 0.32888 0.32947 0.33065 0.33091 0.33808 0.33983 0.34203 0.34254 0.34434 0.34707 0.34860 0.34928 0.36892 0.38597 0.38873 0.39178 0.40491 0.41025 0.42401 0.45321 0.48295 0.49212 0.50106 0.90753 RFO step: Lambda=-1.16701104D-08. 1 2 0.00054623 0.00000028 0.00000019 0.00000004 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 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 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 3.77977 2.38095 2.65910 2.88843 2.73046 2.88294 2.70792 2.92009 2.09218 2.09886 2.91405 2.09268 2.09922 2.91393 2.09488 2.09013 2.09452 2.09007 2.74626 2.71951 2.73604 2.70268 2.63673 2.87865 2.07571 2.93694 2.09251 2.08949 2.62692 2.06671 2.65613 2.06744 2.71238 2.83454 2.06823 2.08738 2.08883 2.08787 2.90935 2.08343 2.08356 2.11447 2.07408 2.09459 2.13303 2.09173 2.05842 1.98458 1.91660 1.90175 1.90126 1.90655 1.84814 1.97344 1.90566 1.89915 1.93011 1.90342 1.84756 1.93493 1.91382 1.91006 1.90133 1.93565 1.86673 1.91119 1.91783 1.92026 1.90965 1.93363 1.87093 2.10426 2.12139 2.05752 2.08464 2.07584 2.12270 2.05948 2.13203 2.09111 2.15193 2.05756 2.07369 1.97361 1.93426 1.89901 1.90796 1.89440 1.85005 2.12764 2.08180 2.07372 2.12839 2.05935 2.09544 2.07449 2.15390 2.05479 2.10232 2.12287 2.05799 1.93018 1.93330 1.94812 1.88761 1.87474 1.88764 2.11921 2.13266 2.03131 1.98121 1.84947 1.84912 1.93424 1.93674 1.90871 0.00867 -3.12951 -3.12261 0.02241 0.23143 2.36662 -1.89959 -2.92060 -0.78541 1.23156 -0.02512 3.11290 3.12667 -0.01849 0.30769 2.46431 -1.81001 -2.83726 -0.68064 1.32822 -0.00891 3.13766 3.13596 -0.00066 -0.77956 1.32053 -2.92012 -2.92319 -0.82310 1.21943 1.34881 -2.83429 -0.79175 -0.84320 1.25477 -2.97238 -2.98629 -0.88832 1.16771 1.27209 -2.91313 -0.85710 1.09358 -1.00938 -3.06846 -1.01392 -3.11687 1.10723 -3.06396 1.11627 -0.94281 0.01395 -3.12707 -3.12420 0.01796 3.13498 -0.01247 -0.01009 3.12565 -0.00010 3.10542 3.14090 -0.03676 -0.01151 3.12738 3.13067 -0.01363 -0.00254 3.13403 -3.10894 0.02763 -1.37261 0.77673 2.80431 1.73227 -2.40157 -0.37399 -1.04637 -3.13894 1.03972 3.07298 0.98041 -1.12411 1.06251 -1.03006 -3.13458 -0.00491 3.13991 -3.14067 0.00415 -0.00347 3.13942 3.14088 0.00059 0.01183 -3.13287 -3.13099 0.00749 3.13166 -0.01247 -0.00864 3.13041 -0.00387 2.07495 -2.08402 3.14029 -1.06408 1.06013 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 0.00013 0.00010 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00006 0.00003 0.00005 0.00004 0.00008 0.00004 0.00008 -0.00001 0.00006 -0.00001 0.00006 -0.00002 0.00002 -0.00006 -0.00002 -0.00011 -0.00008 -0.00008 -0.00006 -0.00003 -0.00004 0.00008 0.00008 0.00008 0.00004 0.00005 0.00004 0.00010 0.00010 0.00010 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00001 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00034 0.00048 0.00033 0.00047 0.00046 0.00053 0.00048 0.00033 0.00039 0.00034 0.00011 0.00005 0.00002 -0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00011 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00005 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00004 -0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00005 -0.00006 0.00002 -0.00010 0.00008 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00010 0.00000 0.00012 -0.00007 0.00005 0.00019 0.00013 0.00014 0.00008 0.00009 0.00007 0.00009 0.00014 0.00013 0.00014 -0.00002 -0.00004 -0.00007 -0.00009 -0.00032 -0.00036 -0.00038 -0.00026 -0.00030 -0.00032 -0.00005 -0.00010 -0.00011 -0.00016 -0.00021 -0.00022 -0.00020 -0.00018 -0.00018 -0.00016 -0.00018 -0.00019 -0.00017 0.00017 0.00014 0.00014 0.00022 0.00019 0.00019 0.00022 0.00019 0.00019 0.00009 0.00010 0.00011 0.00010 0.00011 0.00012 0.00007 0.00008 0.00009 -0.00008 -0.00013 -0.00006 -0.00011 0.00004 0.00002 0.00002 0.00000 0.00011 0.00008 0.00017 0.00014 0.00012 0.00015 0.00006 0.00009 -0.00005 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00002 0.00011 0.00011 0.00013 0.00011 0.00011 0.00013 0.00012 0.00012 0.00014 0.00007 0.00006 0.00009 0.00009 -0.00004 -0.00008 -0.00007 -0.00011 -0.00006 -0.00006 -0.00002 -0.00001 0.00101 0.00113 0.00097 0.00108 0.00012 0.00008 0.00018 0.00001 -0.00004 0.00006 3.77988 2.38099 2.65911 2.88841 2.73041 2.88294 2.70788 2.92009 2.09219 2.09886 2.91404 2.09269 2.09921 2.91395 2.09488 2.09012 2.09452 2.09006 2.74631 2.71948 2.73602 2.70266 2.63675 2.87863 2.07571 2.93697 2.09250 2.08949 2.62692 2.06672 2.65615 2.06745 2.71234 2.83443 2.06822 2.08737 2.08882 2.08786 2.90933 2.08341 2.08356 2.11446 2.07409 2.09458 2.13305 2.09172 2.05841 1.98454 1.91658 1.90180 1.90128 1.90654 1.84814 1.97347 1.90562 1.89916 1.93010 1.90345 1.84756 1.93488 1.91382 1.91006 1.90134 1.93567 1.86675 1.91120 1.91783 1.92026 1.90962 1.93365 1.87093 2.10426 2.12139 2.05753 2.08463 2.07581 2.12275 2.05949 2.13206 2.09107 2.15192 2.05761 2.07365 1.97359 1.93429 1.89905 1.90794 1.89436 1.85007 2.12766 2.08182 2.07369 2.12840 2.05940 2.09537 2.07450 2.15380 2.05488 2.10230 2.12282 2.05805 1.93016 1.93325 1.94811 1.88764 1.87477 1.88766 2.11921 2.13263 2.03134 1.98120 1.84937 1.84913 1.93437 1.93667 1.90877 0.00886 -3.12937 -3.12246 0.02249 0.23152 2.36670 -1.89950 -2.92046 -0.78528 1.23170 -0.02514 3.11286 3.12660 -0.01858 0.30737 2.46396 -1.81039 -2.83752 -0.68094 1.32791 -0.00896 3.13756 3.13585 -0.00081 -0.77977 1.32031 -2.92032 -2.92337 -0.82329 1.21927 1.34863 -2.83448 -0.79192 -0.84302 1.25492 -2.97224 -2.98607 -0.88813 1.16790 1.27231 -2.91294 -0.85691 1.09367 -1.00928 -3.06835 -1.01382 -3.11676 1.10735 -3.06389 1.11634 -0.94273 0.01388 -3.12720 -3.12426 0.01785 3.13502 -0.01245 -0.01007 3.12564 0.00001 3.10550 3.14107 -0.03662 -0.01139 3.12753 3.13073 -0.01354 -0.00259 3.13403 -3.10896 0.02766 -1.37260 0.77672 2.80436 1.73226 -2.40160 -0.37397 -1.04626 -3.13883 1.03985 3.07309 0.98052 -1.12398 1.06263 -1.02994 -3.13444 -0.00484 3.13997 -3.14058 0.00423 -0.00351 3.13934 3.14081 0.00048 0.01177 -3.13293 -3.13101 0.00748 3.13267 -0.01135 -0.00767 3.13149 -0.00374 2.07503 -2.08385 3.14030 -1.06412 1.06019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.003778 0.000546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.543667e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 20 20 20 19 4 5 9 6 12 7 21 22 8 23 24 8 25 26 27 28 10 14 11 15 12 13 29 18 30 31 17 32 16 33 17 19 34 35 36 37 20 38 39 2.0002 1.2599 1.4071 1.5285 1.4449 1.5256 1.433 1.5452 1.1071 1.1107 1.542 1.1074 1.1109 1.542 1.1086 1.106 1.1084 1.106 1.4533 1.4391 1.4479 1.4302 1.3953 1.5233 1.0984 1.5542 1.1073 1.1057 1.3901 1.0937 1.4056 1.094 1.4353 1.5 1.0945 1.1046 1.1054 1.1049 1.5396 1.1025 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 6 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 10 9 9 11 10 10 12 4 4 11 11 11 11 18 18 30 9 9 17 10 10 16 15 15 17 14 14 16 13 13 13 35 35 36 2 2 16 1 1 1 19 19 38 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 5 9 9 6 12 12 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 14 14 11 15 15 12 13 13 11 29 29 18 30 31 30 31 31 17 32 32 16 33 33 17 19 19 16 34 34 35 36 37 36 37 37 16 20 20 19 38 39 38 39 39 121.1503 118.8359 120.0112 122.2139 119.8472 117.9386 113.7081 109.8133 108.9621 108.9343 109.2373 105.8904 113.0701 109.1865 108.8131 110.5874 109.0581 105.8573 110.8632 109.6536 109.4383 108.9381 110.9048 106.956 109.503 109.8836 110.0226 109.415 110.7888 107.1966 120.5655 121.5468 117.8875 119.4413 118.937 121.6216 117.9994 122.1565 119.812 123.2963 117.8895 118.8136 113.0796 110.8252 108.8052 109.3181 108.5409 106.0001 121.9049 119.2786 118.8157 121.9479 117.9921 120.0597 118.8595 123.4094 117.7311 120.4542 121.6314 117.9142 110.5909 110.7696 111.6189 108.1522 107.4148 108.1539 121.4215 122.1926 116.3856 113.5149 105.9666 105.947 110.824 110.9671 109.3612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 12 12 12 3 3 6 6 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 14 14 3 3 10 10 9 9 15 15 9 9 11 11 10 10 13 13 10 10 10 12 12 12 11 11 11 30 30 30 31 31 31 9 9 32 32 10 10 33 33 15 15 19 19 15 15 17 17 2 2 2 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 6 12 6 12 7 21 22 7 21 22 10 14 10 14 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.0959999999998 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1.432969 3.870542 2.535609 4.326186 3.858671 2.817415 2.437199 1.395299 0.000000 6.984238 6.594367 4.421925 3.871093 5.950352 5.052084 6.713116 6.362973 3.919866 2.600864 1.523317 2.526014 0.000000 6.764310 4.221349 2.516855 3.784180 2.964016 5.084144 4.481157 5.242394 1.439103 2.477783 3.803860 4.255682 5.078189 0.000000 4.956905 3.693897 3.810910 4.292416 5.058477 5.816364 6.353600 6.620808 2.483692 1.430198 2.512594 3.760309 3.009685 2.818542 0.000000 4.373049 2.409958 4.323098 5.152143 5.256221 6.657929 6.702538 7.217313 2.878230 2.479619 3.806052 4.916702 4.414540 2.452580 1.405566 0.000000 5.479001 2.831474 3.794537 4.928765 4.353314 6.329026 5.867864 6.599416 2.473457 2.855466 4.303219 5.102455 5.280399 1.390107 2.446073 1.435327 0.000000 6.876136 6.755449 5.216818 4.725543 6.699413 5.853930 7.538242 7.050113 4.643696 3.359303 2.567502 3.471910 1.554163 5.667709 3.494688 4.778845 5.730485 0.000000 2.971227 1.259943 5.821445 6.631581 6.700978 8.144810 8.168388 8.713646 4.376799 3.874186 5.071275 6.290875 5.367353 3.799221 2.558769 1.499977 2.512714 5.546396 0.000000 2.000169 2.454502 6.697189 7.257273 7.782633 8.780434 9.177503 9.554002 5.285052 4.394539 5.268466 6.622433 5.115236 5.035556 2.965301 2.583163 3.892896 5.143710 1.539560 0.000000 9.415450 6.821449 2.170075 3.354549 1.107135 3.912931 2.173429 3.484172 2.775898 4.175815 4.910462 4.549449 6.416972 2.740992 5.131620 5.106148 4.050212 7.268251 6.469729 7.656245 0.000000 9.706377 7.159652 2.161747 3.196970 1.110671 3.627015 2.179984 2.926401 2.935491 4.287496 4.906166 4.438701 6.399374 3.056989 5.319184 5.380501 4.379272 6.919640 6.769082 7.919401 1.769943 0.000000 11.158246 9.559411 3.379289 2.159675 3.953928 1.107400 3.485534 2.192077 4.555059 4.830012 4.045764 2.682678 5.023065 5.833198 6.235513 7.198440 7.007525 5.635243 8.654568 9.162893 4.927779 4.393074 0.000000 11.174598 9.451089 3.170783 2.157418 3.562486 1.110861 2.858540 2.174997 4.420767 4.853155 4.233383 2.932214 5.336064 5.621251 6.257748 7.131181 6.840784 6.343961 8.599078 9.187449 4.259009 4.375298 1.769919 0.000000 11.238381 8.939202 2.956210 3.149674 2.183798 2.727839 1.108560 2.171678 4.218474 5.294460 5.393809 4.466740 6.812572 4.828066 6.556189 6.943365 6.167615 7.825687 8.391422 9.355571 2.426130 3.081131 3.780551 2.620459 0.000000 11.792532 9.258356 3.504965 3.961296 2.179149 3.490686 1.106047 2.195034 4.737537 6.009395 6.280978 5.393585 7.763581 5.070591 7.218796 7.423536 6.442183 8.522084 8.850378 9.959033 2.568518 2.417788 4.351160 3.825523 1.779723 0.000000 11.472380 9.330393 3.138666 2.912303 2.761477 2.183807 2.177718 1.108373 4.448891 5.338495 5.198845 4.124651 6.509005 5.261624 6.670808 7.218502 6.582205 6.962521 8.688270 9.547154 3.812337 2.716887 2.475253 3.086596 3.088293 2.554467 0.000000 12.581353 10.469366 3.981808 3.502631 3.508096 2.183827 2.193540 1.106015 5.423261 6.274000 5.959738 4.698745 7.218453 6.308054 7.675584 8.299009 7.674338 7.927555 9.797222 10.621030 4.337011 3.880862 2.578016 2.442945 2.542233 2.511282 1.782309 0.000000 9.364680 8.301678 3.436417 2.175422 4.731516 2.688110 4.913700 4.171455 3.915546 3.435709 2.151909 1.098419 2.706159 5.353966 4.657174 5.900051 6.178145 3.578604 7.214540 7.392960 5.470647 5.305852 2.463283 2.914121 4.989351 5.975911 4.471380 4.821530 0.000000 6.245581 6.128399 4.954123 4.595807 6.459470 5.855227 7.314545 7.144764 4.230574 2.826154 2.178530 3.347078 1.107309 5.205553 2.797403 4.134474 5.178561 2.186361 4.882596 4.450016 6.760189 6.962565 5.952274 6.033243 7.317480 8.364089 7.361976 8.018024 3.618228 0.000000 7.952477 7.649003 4.872439 4.038315 6.370943 4.959053 6.905318 6.400873 4.644937 3.470404 2.151511 2.612390 1.105713 5.914519 4.048467 5.451279 6.247451 2.175064 6.422278 6.126475 6.895887 6.911077 4.799728 5.089295 6.912643 7.987622 6.639960 7.130826 2.347813 1.767400 0.000000 7.621763 4.856194 2.744018 4.140508 2.576577 5.217155 4.078940 5.059351 2.192383 3.471660 4.690929 4.905753 6.054019 1.093658 3.912071 3.437298 2.143370 6.647694 4.655857 5.997256 2.136862 2.517917 6.051904 5.758648 4.486405 4.460119 5.059343 6.072031 5.985122 6.239356 6.827048 0.000000 4.551639 4.047105 4.682951 4.921629 6.028143 6.411294 7.241534 7.373209 3.466066 2.170525 2.715988 4.099238 2.606387 3.912543 1.094043 2.170961 3.443931 2.955013 2.796197 2.587652 6.154261 6.316127 6.703384 6.800874 7.402846 8.158291 7.431231 8.396279 4.813250 2.140529 3.657713 5.006102 0.000000 5.462058 2.465535 4.688719 5.912237 4.992990 7.253663 6.512967 7.375863 3.472994 3.949512 5.397281 6.175869 6.340741 2.173949 3.424633 2.174590 1.094459 6.728037 2.670141 4.197352 4.538982 4.905998 7.971575 7.765909 6.824010 6.950242 7.324826 8.432630 7.258058 6.182234 7.322643 2.491376 4.332514 0.000000 7.812925 7.477870 5.146615 4.503445 6.560168 5.440767 7.270383 6.591156 4.824330 3.755903 2.834169 3.335293 2.200696 5.935467 4.180526 5.425448 6.188907 1.104592 6.318771 6.066700 7.271601 6.700547 5.052577 6.031527 7.652054 8.219478 6.400344 7.414102 3.285756 3.106183 2.525193 6.817676 3.850257 7.196056 0.000000 6.981786 7.326773 6.278673 5.727492 7.775807 6.790394 8.580096 8.051856 5.683894 4.338236 3.520960 4.400869 2.203550 6.671781 4.287120 5.537945 6.620949 1.105362 6.102058 5.434122 8.323473 8.021357 6.503625 7.202225 8.818716 9.582053 7.988171 8.885464 4.340111 2.511001 2.516202 7.681015 3.532997 7.584683 1.789614 0.000000 6.048719 5.880573 5.201855 4.996741 6.621355 6.259881 7.642232 7.298886 4.399013 3.146355 2.847138 3.932867 2.213911 5.195519 2.957337 4.067114 5.071808 1.104851 4.714891 4.346001 7.120504 6.719474 6.149988 6.847588 8.009762 8.564428 7.121372 8.257941 4.291938 2.576251 3.107507 6.194784 2.436055 5.994491 1.780821 1.789843 0.000000 2.535624 3.167751 6.653788 7.098498 7.814980 8.601274 9.122518 9.491560 5.300342 4.292235 5.009598 6.369119 4.734815 5.226290 2.941272 2.876390 4.221485 5.012570 2.189198 1.102504 7.666665 8.101973 8.998295 8.885294 9.179285 9.969972 9.602481 10.520755 7.073631 3.896308 5.649117 6.226520 2.391708 4.653306 6.022360 5.226810 4.413904 0.000000 2.535380 3.172179 6.665032 7.097532 7.837666 8.599156 9.206010 9.416587 5.307311 4.285953 4.992759 6.357303 4.684606 5.236418 2.930949 2.876957 4.228778 4.414275 2.191057 1.102571 7.864111 7.905039 8.858114 9.085621 9.469632 10.010762 9.322037 10.483809 7.055048 4.148756 5.713545 6.238301 2.368978 4.661961 5.302016 4.649095 3.530403 1.799213 0.000000 0.6263680 0.1036294 0.0901472 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12403 NPrTT= 62238 LenC2= 11153 LenP2D= 35760. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 1.91D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -784.518615011112 -784.583833873121 -0.065218862009 -784.791516497106 -0.207682623985 -782.335795073925 2.455721423182 -784.574862124312 -2.239067050387 -784.867683855400 -0.292821731088 -784.884135331262 -0.016451475862 -784.885246775239 -0.001111443977 -784.885539638122 -0.000292862884 -784.885545598469 -0.000005960347 -784.885546499570 -0.000000901101 -784.885546768169 -0.000000268599 -784.885546777236 -0.000000009067 -784.885546779731 -0.000000002494 -784.885546779785 -0.000000000054 -784.885546779859 -0.000000000074 -784.885546779856 0.000000000002 -784.885546780 17 7.728303689918e+02 -4.704073880822e+03 1.703603444215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418390279. IVT= 192859 IEndB= 192859 NGot= 939524096 MDV= 528045698 LenX= 528045698 LenY= 527988136 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.30657305e+00 -1.06248728e+00 2.75588933e-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 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019147085 0.001155030 0.002169551 -0.035507509 0.065802342 -0.022510763 -0.009846426 0.010663601 0.000931675 0.004693297 -0.015702480 -0.001237985 0.001308114 0.010825397 0.000585424 0.009867144 -0.002584867 -0.000001406 0.003393091 0.005554455 -0.000339669 0.007612346 -0.000665721 0.001584817 0.007638923 0.009035885 0.002161523 -0.005935428 -0.011247873 -0.002019140 -0.012683778 -0.004368541 -0.007637684 0.009215675 0.007585341 0.001688191 -0.001280705 -0.003589854 -0.011281144 0.015513442 0.002125206 0.000951087 0.008988530 -0.016466903 0.000372974 -0.009411206 0.013770420 0.000879546 -0.013207714 0.006177720 -0.001283187 -0.003026186 -0.006028379 0.005504553 0.035209786 -0.054100717 0.018126253 0.009775183 -0.015837664 0.004183165 0.001757631 -0.001428690 0.001548800 0.000687568 0.001494748 -0.000585170 -0.001379018 -0.000210988 -0.001313619 0.000828142 0.000363990 0.000776151 -0.000193774 -0.001597398 -0.000689429 -0.000265991 0.000732666 0.000635147 -0.001640011 0.000792402 0.000525889 0.000753761 -0.000363773 -0.000416183 0.001930792 -0.004676959 -0.001088283 0.001126477 -0.001291545 0.001609016 0.000049992 0.001937498 0.002829403 -0.000734599 0.001788825 0.001192537 -0.001642195 -0.000223430 0.000332460 -0.000879162 0.000654910 -0.000056025 0.004398431 -0.000559530 0.002070105 -0.003608517 -0.005786853 -0.000710246 -0.003676449 0.003764254 0.002640079 -0.000296424 0.001091971 0.000602186 -0.000386148 0.001415501 -0.002730598 0.065802342 0.011068932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.898362765694 -784.898369400554 -0.000006634860 -784.898369389114 0.000000011441 -784.898369434397 -0.000000045284 -784.898369447169 -0.000000012772 -784.898369448512 -0.000000001342 -784.898369448565 -0.000000000053 -784.898369448619 -0.000000000055 -784.898369449 8 7.719597029371e+02 -4.670944066215e+03 1.687551985557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418390279. IVT= 192859 IEndB= 192859 NGot= 939524096 MDV= 528045698 LenX= 528045698 LenY= 527988136 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= 28680 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.26278 0.19980 0.06772 -0.02350 0.25180 -0.06709 0.38765 -1.67295 0.78398 -0.89457 -0.25960 0.17109 -0.49400 -0.00136 0.13245 -0.11978 0.50983 0.84672 -0.01478 -0.30060 -0.11985 0.21974 -0.21280 -0.73698 -0.37565 -0.01000 0.11119 -0.08167 0.02465 -0.05219 -0.09705 0.10443 -0.21290 0.02424 -0.05637 -0.02076 -0.06118 0.02540 -0.12728 -0.00601 0.02270 -0.01793 -0.00072 0.00660 -0.00807 0.00433 0.00434 0.01640 0.00225 -0.00120 -0.01528 0.01154 -0.02264 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21411 0.77263 0.90242 1.37200 1.36982 0.16458 0.55030 0.56087 0.02150 0.02625 0.02508 1.13256 0.85910 0.97978 0.86884 1.28955 1.11672 0.95242 0.37926 0.26117 0.34520 1.17435 0.81371 0.74631 0.47054 0.90636 0.90575 0.77443 -0.06668 0.00319 0.20967 1.17439 0.81377 0.75302 0.44800 0.90745 0.91975 0.75128 -0.07239 -0.21153 0.20149 1.17424 0.81417 0.71990 0.65222 0.87620 0.88535 0.91858 0.09686 0.16716 0.20422 1.17425 0.81417 0.72153 0.66026 0.86333 0.90318 0.91315 0.11375 0.17750 0.20634 1.17428 0.81424 0.72074 0.63880 0.85906 0.89100 0.90813 0.09321 0.13555 0.19085 1.17428 0.81426 0.72146 0.63355 0.90557 0.85194 0.90204 0.18852 0.04502 0.17824 1.17435 0.81370 0.74976 0.50462 0.92391 0.91084 0.76771 -0.09801 -0.18223 0.20818 1.17432 0.81370 0.74761 0.49478 0.91555 0.91287 0.78467 -0.13272 -0.19096 0.21178 1.17439 0.81379 0.75305 0.42537 0.92585 0.89602 0.75714 -0.05625 -0.23654 0.18746 1.17435 0.81389 0.74659 0.59427 0.92865 0.92262 0.77368 0.19353 0.26094 0.26669 1.17424 0.81419 0.71905 0.69692 0.92106 0.87473 0.88069 0.21412 0.14696 0.12837 1.17435 0.81393 0.74871 0.57988 0.93373 0.92743 0.75987 0.07920 0.14086 0.25355 1.17435 0.81375 0.74681 0.62735 0.92925 0.93782 0.74934 0.14327 0.16905 0.25896 1.17434 0.81384 0.74989 0.47571 0.89057 0.92421 0.79613 -0.09008 -0.30435 0.22197 1.17438 0.81394 0.75078 0.58599 0.93498 0.93395 0.74125 0.12210 0.15017 0.21708 1.17427 0.81435 0.72572 0.68904 0.91749 0.91304 0.86743 0.22899 0.21326 0.14062 1.17462 0.81375 0.78938 0.34568 0.91603 0.86463 0.68247 0.03967 0.04630 0.16599 1.17439 0.81405 0.71858 0.90075 0.72535 0.92855 0.96309 0.13586 0.20410 0.25538 0.51346 0.26324 0.51079 0.26490 0.51347 0.25910 0.50997 0.26797 0.51343 0.28075 0.51493 0.27174 0.51303 0.28016 0.51489 0.27420 0.51670 0.24354 0.51465 0.27615 0.51516 0.25281 0.51827 0.23181 0.52011 0.23003 0.50971 0.21101 0.51026 0.26162 0.51100 0.26756 0.51217 0.25995 0.50548 0.20172 0.50556 0.20314 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 Br O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.020442 -0.184604 0.062381 0.314752 -0.508887 -0.547476 -0.425870 -0.414893 0.227160 0.268401 0.359709 -0.675206 -0.570331 -0.411512 -0.549930 0.347772 -0.424623 -0.684211 0.161481 -0.820096 0.223298 0.224303 0.227437 0.222058 0.205817 0.213330 0.206805 0.210908 0.239757 0.209196 0.232032 0.249917 0.249858 0.279276 0.228127 0.221439 0.227879 0.292803 0.291299 0.00000 2.58041490e+00 -1.15211268e+00 -1.35694340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5588 -2.9284 -0.3449 7.1911 -148.6257 -121.4317 -130.1702 13.7085 1.8702 1.0815 -15.2165 11.9775 3.2390 13.7085 1.8702 1.0815 401.6980 16.2732 -10.2382 86.3393 -40.8969 -11.6110 54.5355 9.4198 -3.5562 4.2953 -10408.1925 -2196.2386 -275.7551 54.6010 -18.3199 -111.5954 -9.0081 -24.4681 -25.4428 -2059.3533 -1645.1363 -433.7598 -16.3687 -1.3357 -43.3922 0 -784.8983694 7.507E-9 9.902E-6 -11.3130905,8.9050021,2.4080884,10.1919472,1.3904675,0.8040707 C01 [X(C18H19Br1O1)] 2.5804149 -1.1521127 -0.1356943 @ -0.000013622 0.000000311 -0.000002903 -0.000015118 0.000021318 -0.000001680 -0.000010593 -0.000001352 0.000001729 -0.000003596 -0.000002909 -0.000003214 -0.000001226 -0.000008855 0.000004610 -0.000001790 0.000007366 -0.000001715 -0.000000985 0.000003234 0.000001396 -0.000002109 -0.000006086 -0.000002811 0.000018091 0.000019594 0.000002681 -0.000014176 -0.000020678 -0.000008582 -0.000007162 0.000007075 0.000002195 0.000015648 -0.000002088 0.000003103 0.000011450 0.000011246 -0.000011700 -0.000003715 -0.000009808 -0.000001561 0.000008653 0.000000975 -0.000004038 -0.000031751 0.000026783 0.000003630 0.000000386 -0.000008071 0.000001330 -0.000006458 -0.000001712 0.000012385 0.000050992 -0.000043515 -0.000004612 0.000024705 0.000015349 -0.000005704 -0.000003478 0.000000946 -0.000000725 0.000002706 0.000001773 -0.000001464 -0.000000394 -0.000002265 0.000005464 0.000000061 -0.000004728 0.000004494 0.000001038 -0.000000620 0.000000123 0.000000125 -0.000001519 -0.000001425 0.000000485 0.000000206 0.000001634 -0.000000324 -0.000001381 0.000003481 -0.000005893 -0.000000301 -0.000000962 0.000001192 -0.000002779 0.000002997 -0.000003819 -0.000005162 0.000001515 0.000000212 0.000003184 -0.000000234 -0.000006695 0.000000760 0.000004234 0.000005287 0.000002544 -0.000000496 -0.000000419 0.000001814 -0.000001681 0.000001367 0.000002914 -0.000002651 0.000000238 -0.000000137 -0.000003059 -0.000006472 -0.000003234 0.000002871 -0.000002843 -0.000000193 0.000001346 312.0959999999998 AuxInfo=1/0/N:18,13,8,7,6,5,17,14,12,15,20,11,4,16,3,9,10,19,1,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39BrO1C3C3CCCCC3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s4s11;s11;s9;s10;s15;s14s16;s13;s2s16;s1s19;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000232856 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H19BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0959999999998 0 1 AuxInfo=1/0/N:18,13,8,7,6,5,17,14,12,15,20,11,4,16,3,9,10,19,1,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39BrO1C3C3CCCCC3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s4s11;s11;s9;s10;s15;s14s16;s13;s2s16;s1s19;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2360.inp" -scrdir="/scratch/" chk=000232856-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 000232856 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000035 0.069545 0.016415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.825895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.5340044439 239 551 239 71 71 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 39 39 39 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 0 312.0959999999998 AuxInfo=1/0/N:18,13,8,7,6,5,17,14,12,15,20,11,4,16,3,9,10,19,1,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39BrO1C3C3CCCCC3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s4s11;s11;s9;s10;s15;s14s16;s13;s2s16;s1s19;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.105290 0.000000 8.631584 6.528719 0.000000 9.248406 7.500473 1.407132 0.000000 9.628730 7.184563 1.528491 2.557626 0.000000 10.772999 8.979788 2.568300 1.525585 3.011131 0.000000 11.063982 8.694378 2.573597 2.901083 1.545248 2.518600 0.000000 11.506530 9.386066 2.916319 2.559108 2.542184 1.542050 1.541988 0.000000 7.199670 5.114955 1.444898 2.455391 2.575514 3.878849 3.908036 4.348149 0.000000 6.387081 4.889452 2.516999 2.862805 3.914439 4.386248 5.078910 5.234954 1.453257 0.000000 7.255347 6.185593 2.899786 2.489077 4.428246 3.848384 5.245853 5.029521 2.505334 1.447853 0.000000 8.617884 7.326588 2.457739 1.432970 3.870543 2.535609 4.326186 3.858672 2.817415 2.437199 1.395299 0.000000 6.984238 6.594367 4.421925 3.871094 5.950353 5.052084 6.713117 6.362975 3.919866 2.600864 1.523317 2.526014 0.000000 6.764310 4.221349 2.516855 3.784179 2.964016 5.084143 4.481157 5.242393 1.439102 2.477783 3.803860 4.255682 5.078189 0.000000 4.956905 3.693897 3.810910 4.292415 5.058477 5.816363 6.353600 6.620808 2.483692 1.430197 2.512594 3.760309 3.009685 2.818542 0.000000 4.373048 2.409957 4.323099 5.152143 5.256221 6.657929 6.702538 7.217314 2.878230 2.479619 3.806053 4.916703 4.414541 2.452580 1.405567 0.000000 5.479000 2.831473 3.794537 4.928765 4.353314 6.329026 5.867865 6.599417 2.473457 2.855467 4.303219 5.102455 5.280399 1.390107 2.446073 1.435327 0.000000 6.876136 6.755449 5.216818 4.725543 6.699414 5.853930 7.538242 7.050113 4.643696 3.359303 2.567502 3.471910 1.554163 5.667709 3.494688 4.778846 5.730485 0.000000 2.971227 1.259943 5.821445 6.631581 6.700978 8.144810 8.168389 8.713647 4.376799 3.874186 5.071275 6.290875 5.367352 3.799222 2.558769 1.499976 2.512714 5.546396 0.000000 2.000169 2.454502 6.697189 7.257273 7.782634 8.780433 9.177503 9.554002 5.285052 4.394539 5.268466 6.622433 5.115235 5.035556 2.965301 2.583163 3.892896 5.143710 1.539560 0.000000 9.415449 6.821448 2.170075 3.354549 1.107135 3.912931 2.173429 3.484172 2.775898 4.175815 4.910462 4.549449 6.416973 2.740991 5.131620 5.106148 4.050211 7.268251 6.469729 7.656244 0.000000 9.706376 7.159652 2.161746 3.196969 1.110670 3.627014 2.179984 2.926401 2.935491 4.287496 4.906167 4.438700 6.399374 3.056988 5.319184 5.380501 4.379273 6.919640 6.769082 7.919401 1.769943 0.000000 11.158246 9.559411 3.379288 2.159674 3.953928 1.107400 3.485534 2.192077 4.555059 4.830012 4.045764 2.682677 5.023065 5.833197 6.235512 7.198440 7.007524 5.635243 8.654568 9.162893 4.927779 4.393073 0.000000 11.174598 9.451089 3.170783 2.157418 3.562486 1.110860 2.858540 2.174997 4.420768 4.853156 4.233383 2.932215 5.336065 5.621251 6.257748 7.131181 6.840784 6.343962 8.599078 9.187449 4.259009 4.375297 1.769919 0.000000 11.238381 8.939202 2.956210 3.149673 2.183799 2.727839 1.108561 2.171678 4.218475 5.294461 5.393809 4.466740 6.812573 4.828066 6.556189 6.943366 6.167616 7.825687 8.391423 9.355571 2.426131 3.081131 3.780550 2.620459 0.000000 11.792532 9.258356 3.504965 3.961295 2.179150 3.490686 1.106048 2.195034 4.737538 6.009396 6.280979 5.393585 7.763582 5.070591 7.218796 7.423536 6.442184 8.522085 8.850378 9.959033 2.568519 2.417788 4.351159 3.825523 1.779723 0.000000 11.472379 9.330392 3.138666 2.912303 2.761477 2.183808 2.177718 1.108373 4.448891 5.338495 5.198845 4.124651 6.509006 5.261624 6.670808 7.218502 6.582205 6.962520 8.688270 9.547154 3.812337 2.716886 2.475253 3.086596 3.088293 2.554467 0.000000 12.581352 10.469365 3.981807 3.502631 3.508096 2.183827 2.193540 1.106015 5.423261 6.274000 5.959738 4.698745 7.218453 6.308054 7.675583 8.299009 7.674338 7.927554 9.797222 10.621029 4.337011 3.880861 2.578015 2.442944 2.542233 2.511282 1.782309 0.000000 9.364680 8.301678 3.436416 2.175422 4.731516 2.688109 4.913700 4.171455 3.915546 3.435710 2.151909 1.098419 2.706160 5.353966 4.657174 5.900052 6.178145 3.578604 7.214541 7.392960 5.470647 5.305851 2.463282 2.914121 4.989350 5.975911 4.471380 4.821530 0.000000 6.245581 6.128398 4.954123 4.595807 6.459470 5.855227 7.314546 7.144765 4.230574 2.826153 2.178530 3.347078 1.107309 5.205553 2.797403 4.134475 5.178561 2.186362 4.882596 4.450016 6.760189 6.962565 5.952274 6.033243 7.317480 8.364090 7.361977 8.018024 3.618229 0.000000 7.952476 7.649002 4.872439 4.038315 6.370943 4.959053 6.905318 6.400874 4.644937 3.470403 2.151510 2.612389 1.105712 5.914519 4.048466 5.451279 6.247451 2.175063 6.422277 6.126474 6.895886 6.911077 4.799728 5.089295 6.912643 7.987622 6.639960 7.130825 2.347813 1.767399 0.000000 7.621762 4.856194 2.744018 4.140508 2.576578 5.217155 4.078940 5.059351 2.192383 3.471660 4.690928 4.905752 6.054019 1.093657 3.912071 3.437297 2.143370 6.647694 4.655857 5.997255 2.136862 2.517918 6.051903 5.758648 4.486406 4.460119 5.059343 6.072031 5.985122 6.239356 6.827047 0.000000 4.551639 4.047105 4.682951 4.921629 6.028143 6.411294 7.241535 7.373210 3.466066 2.170525 2.715989 4.099238 2.606386 3.912543 1.094043 2.170961 3.443930 2.955013 2.796197 2.587651 6.154261 6.316128 6.703384 6.800874 7.402847 8.158291 7.431231 8.396278 4.813251 2.140529 3.657712 5.006102 0.000000 5.462058 2.465535 4.688719 5.912237 4.992989 7.253663 6.512966 7.375862 3.472993 3.949512 5.397281 6.175869 6.340741 2.173949 3.424633 2.174590 1.094459 6.728036 2.670142 4.197352 4.538981 4.905998 7.971574 7.765908 6.824010 6.950241 7.324825 8.432630 7.258057 6.182233 7.322642 2.491375 4.332514 0.000000 7.812925 7.477869 5.146614 4.503445 6.560168 5.440767 7.270383 6.591156 4.824329 3.755903 2.834169 3.335293 2.200695 5.935466 4.180525 5.425448 6.188907 1.104592 6.318771 6.066699 7.271601 6.700547 5.052576 6.031528 7.652053 8.219478 6.400344 7.414101 3.285756 3.106184 2.525193 6.817676 3.850256 7.196055 0.000000 6.981786 7.326773 6.278673 5.727492 7.775806 6.790393 8.580096 8.051856 5.683893 4.338235 3.520960 4.400868 2.203549 6.671780 4.287120 5.537945 6.620948 1.105361 6.102057 5.434122 8.323473 8.021356 6.503624 7.202225 8.818715 9.582053 7.988170 8.885463 4.340111 2.511001 2.516201 7.681014 3.532997 7.584682 1.789614 0.000000 6.048719 5.880573 5.201856 4.996742 6.621356 6.259882 7.642232 7.298887 4.399013 3.146355 2.847139 3.932867 2.213910 5.195520 2.957337 4.067115 5.071807 1.104851 4.714891 4.346001 7.120504 6.719474 6.149988 6.847588 8.009763 8.564429 7.121373 8.257941 4.291939 2.576251 3.107506 6.194784 2.436055 5.994490 1.780821 1.789842 0.000000 2.535623 3.167751 6.653788 7.098498 7.814980 8.601274 9.122518 9.491561 5.300341 4.292235 5.009598 6.369119 4.734815 5.226290 2.941272 2.876390 4.221485 5.012571 2.189198 1.102504 7.666665 8.101973 8.998295 8.885295 9.179286 9.969972 9.602481 10.520755 7.073632 3.896308 5.649117 6.226520 2.391708 4.653306 6.022360 5.226810 4.413904 0.000000 2.535380 3.172179 6.665032 7.097532 7.837666 8.599156 9.206010 9.416588 5.307311 4.285953 4.992759 6.357303 4.684606 5.236418 2.930949 2.876957 4.228778 4.414276 2.191056 1.102570 7.864111 7.905039 8.858114 9.085622 9.469632 10.010762 9.322037 10.483809 7.055048 4.148756 5.713545 6.238301 2.368978 4.661960 5.302016 4.649095 3.530403 1.799214 0.000000 C18H19BrO 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 0 312.0959999999998 AuxInfo=1/0/N:18,13,8,7,6,5,17,14,12,15,20,11,4,16,3,9,10,19,1,2/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39BrO1C3C3CCCCC3C3C3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s4s11;s11;s9;s10;s15;s14s16;s13;s2s16;s1s19;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s13;s14;s15;s17;s18;s18;s18;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6263679 0.1036294 0.0901472 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= 12403 NPrTT= 62238 LenC2= 11153 LenP2D= 35760. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 1.91D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -784.548157703339 -784.576824779434 -0.028667076095 -784.764188106638 -0.187363327204 -782.175694948801 2.588493157838 -784.571686426735 -2.395991477934 -784.871380127600 -0.299693700865 -784.894344342334 -0.022964214734 -784.897752509093 -0.003408166760 -784.898377877063 -0.000625367969 -784.898395593048 -0.000017715985 -784.898397507048 -0.000001914000 -784.898398303138 -0.000000796090 -784.898398323728 -0.000000020590 -784.898398331704 -0.000000007977 -784.898398332010 -0.000000000306 -784.898398332115 -0.000000000105 -784.898398332083 0.000000000032 -784.898398332 17 7.719595639472e+02 -4.670943918506e+03 1.687551951783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=418390675. IVT= 193255 IEndB= 193255 NGot= 939524096 MDV= 528045302 LenX= 528045302 LenY= 527987740 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523463 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=418209111. 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 8.65D+02 1.79D+01. AX will form 120 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.41D+02 2.88D+00. 117 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 8.40D-01 2.11D-01. 117 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.80D-04 1.78D-03. 68 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.98D-08 2.44D-05. 10 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.13D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.97D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 551 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.757 -18.515 222.371 5.061 -8.459 111.484 628.134 -96.740 467.120 17.441 -35.397 187.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3757.300S 2017-12-15T07:25:44.000+01:00 -18.76253 -10.00152 -9.96064 -9.92905 -9.92771 -9.92726 -9.92689 -9.92397 -9.92226 -9.92016 -9.91440 -9.91390 -9.91217 -9.90907 -9.90705 -9.90663 -9.90130 -9.90113 -9.89661 -0.95955 -0.81139 -0.77512 -0.75520 -0.75069 -0.72160 -0.70212 -0.68796 -0.67818 -0.65256 -0.64443 -0.59289 -0.58460 -0.56705 -0.55526 -0.53730 -0.51596 -0.48640 -0.47442 -0.44991 -0.44640 -0.42957 -0.42863 -0.42201 -0.40965 -0.39541 -0.39078 -0.39007 -0.38233 -0.37623 -0.37327 -0.36704 -0.35371 -0.34734 -0.34663 -0.34480 -0.34246 -0.32791 -0.32452 -0.32387 -0.31018 -0.30273 -0.29659 -0.28214 -0.28125 -0.27522 -0.25599 -0.23937 -0.23821 -0.22725 -0.21306 -0.20001 -0.10478 -0.07120 -0.05290 -0.02994 -0.01191 0.03783 0.04614 0.05281 0.05903 0.07523 0.08136 0.09241 0.09425 0.09861 0.10232 0.10902 0.11355 0.12058 0.12710 0.12917 0.13781 0.13932 0.14450 0.15036 0.15416 0.16152 0.16415 0.16581 0.17376 0.17798 0.18000 0.18248 0.18588 0.19042 0.20206 0.20805 0.21402 0.22045 0.22652 0.22998 0.23669 0.23824 0.24919 0.25600 0.25849 0.26971 0.27482 0.27772 0.27894 0.28675 0.29123 0.29613 0.30370 0.30991 0.31540 0.32785 0.33103 0.33622 0.34078 0.34812 0.35727 0.36172 0.37080 0.37465 0.37627 0.37982 0.38299 0.39007 0.39375 0.39776 0.41191 0.41621 0.42234 0.42417 0.43686 0.44283 0.44752 0.45691 0.46141 0.46349 0.46956 0.47156 0.47786 0.49389 0.50545 0.50983 0.51785 0.52141 0.52976 0.54005 0.56358 0.57401 0.57897 0.58211 0.61553 0.61787 0.63059 0.63316 0.64645 0.66230 0.68364 0.71968 0.73621 0.77395 0.78854 0.81060 0.84352 0.85074 0.86168 0.86663 0.87843 0.91982 0.92713 0.93628 0.95702 0.96620 0.97913 0.98335 0.99272 1.02985 1.04044 1.05487 1.06272 1.07239 1.07842 1.08437 1.09998 1.10654 1.10856 1.12028 1.12964 1.13523 1.15854 1.17395 1.19062 1.20707 1.22115 1.24926 1.26390 1.27647 1.32568 1.36420 1.38966 1.41343 1.42643 1.44191 1.49128 1.68781 6.97922 22.29571 22.47753 22.52607 22.53706 22.57228 22.57651 22.60760 22.61631 22.62850 22.64986 22.65198 22.67721 22.67871 22.72033 22.75296 22.77797 22.78563 22.83271 41.54299 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 Br O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.020450 -0.184601 0.062147 0.315037 -0.508890 -0.547584 -0.425834 -0.414836 0.227181 0.268388 0.359741 -0.675196 -0.570395 -0.411515 -0.550004 0.347807 -0.424575 -0.684212 0.161485 -0.820129 0.223303 0.224307 0.227447 0.222075 0.205809 0.213316 0.206801 0.210896 0.239747 0.209211 0.232047 0.249903 0.249834 0.279270 0.228134 0.221445 0.227879 0.292812 0.291301 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 Br O C C C C C C C C C C C C C C C C C C 0.020450 -0.184601 0.062147 0.315037 -0.061280 -0.098062 -0.006709 0.002861 0.227181 0.268388 0.359741 -0.435449 -0.129137 -0.161613 -0.300171 0.347807 -0.145305 -0.006753 0.161485 -0.236017 0.00000 -2.53581085e+00 1.24751864e+00 -1.32745302e-01 3.54756740e+02 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