Gaussian 09 GINC-KIMIK2065 CBGUSER 000104088 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 371.0739031999998 0 1 AuxInfo=1/0/N:21,22,18,20,16,14,12,23,15,13,9,17,10,19,11,1,2,7,8,4,3,5,6/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:33BrFO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s3s9;s9;s11;s10;s8s12;s14s15;s2s13;s13;s4s7;s17;s18;s20s21;s1s19;s12;s14;s16;s7;s18;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32289.inp" -scrdir="/scratch/" chk=000104088.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104088 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 79 19 16 16 16 16 14 14 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 78.9183361 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 8 9 9 9 10 11 12 12 13 13 14 14 15 16 17 18 18 19 20 20 21 21 22 23 23 23 17 11 19 8 8 10 19 27 15 10 11 12 14 13 15 24 17 18 16 25 16 26 20 21 28 23 22 29 22 30 31 32 33 1.9387 1.341 1.2399 1.2283 1.2548 1.2549 1.3976 1.4003 1.0163 1.4198 1.3763 1.4941 1.3779 1.3949 1.4545 1.3948 1.0859 1.3948 1.3949 1.3948 1.0802 1.3949 1.0872 1.3948 1.3948 1.0863 1.5083 1.3948 1.086 1.3949 1.0861 1.0861 1.092 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 5 5 6 10 10 11 7 7 9 3 3 9 9 9 15 11 11 17 10 10 16 8 8 12 14 14 15 2 2 13 13 13 21 4 4 7 17 17 22 18 18 22 20 20 21 1 1 1 19 19 32 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 27 27 6 15 15 11 12 12 9 14 14 9 13 13 15 24 24 17 18 18 16 25 25 12 16 16 15 26 26 13 20 20 21 28 28 7 23 23 22 29 29 22 30 30 21 31 31 19 32 33 32 33 33 128.0694 115.8636 116.067 122.0193 118.9912 118.9895 120.0498 122.6213 117.3289 122.2763 119.0295 118.6942 117.3288 120.2655 122.4056 118.6785 121.0915 120.164 120.1647 119.8391 119.9961 120.0108 124.785 115.204 120.0205 119.9843 119.9952 120.0 118.0508 121.9491 120.5365 119.464 119.9995 120.0072 122.2248 117.7151 126.9644 120.53 112.4999 120.0023 119.9898 120.0079 119.9914 120.0304 119.9755 120.0035 120.0007 119.9956 106.4285 108.2738 108.3057 112.6293 110.7679 110.2435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 27 27 10 10 27 27 5 5 6 6 11 11 12 12 10 10 12 12 10 10 11 11 7 7 9 9 3 3 9 9 9 9 24 24 11 11 18 18 11 11 17 17 10 10 25 25 8 8 12 12 2 2 13 13 13 13 28 28 4 4 4 7 7 7 17 17 29 29 18 18 30 30 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 19 19 19 19 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 9 14 9 14 4 23 4 23 12 16 12 16 7 14 7 14 3 13 3 13 15 24 15 24 16 25 16 25 17 18 17 18 8 16 8 16 2 20 2 20 21 28 21 28 15 26 15 26 14 26 14 26 22 29 22 29 22 30 22 30 1 32 33 1 32 33 21 31 21 31 20 31 20 31 -179.6575 0.4104 0.4253 -179.5067 0.8718 -179.9995 -179.2112 -0.0825 179.9558 -0.0123 -0.0622 179.9697 0.0602 179.9925 -179.9436 -0.0113 34.9916 -145.0208 -145.0048 34.9828 0.0009 -177.0489 179.9972 2.9474 179.9417 0.1168 0.0071 -179.8177 29.9931 -150.0173 -149.9942 29.9954 -179.9546 0.0135 -2.8766 177.0915 -0.0184 -179.9981 179.992 0.0123 -179.9984 2.7104 -0.0088 -177.3 0.007 -179.9691 179.848 -0.1281 179.9506 -0.0742 -0.0175 179.9577 -179.9876 -0.0265 -0.0077 179.9534 0.0007 -179.399 177.4123 -1.9875 90.5429 -150.962 -26.9751 -88.6489 29.8462 153.8331 -0.0004 179.8642 -179.9615 -0.0969 0.0039 -179.8607 179.404 -0.4606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 64401 LenC2= 10726 LenP2D= 34370. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 3.13D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00484 0.01358 0.01464 0.01631 0.01681 0.01862 0.01944 0.01992 0.02058 0.02119 0.02135 0.02149 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02170 0.02217 0.02223 0.02251 0.02569 0.03608 0.03974 0.06111 0.06847 0.07296 0.09907 0.13816 0.15078 0.15860 0.15954 0.15995 0.15999 0.16003 0.16011 0.16035 0.16124 0.16908 0.20434 0.21931 0.22229 0.22291 0.22952 0.23135 0.23328 0.23766 0.24583 0.24669 0.24762 0.24995 0.24997 0.25037 0.25126 0.25466 0.28010 0.31447 0.34018 0.34476 0.34592 0.35089 0.35148 0.35242 0.35268 0.35272 0.35349 0.35445 0.35710 0.37972 0.40197 0.41995 0.42433 0.42793 0.43349 0.44544 0.45302 0.46057 0.46218 0.46405 0.46471 0.46667 0.46701 0.47733 0.49869 0.51511 0.55182 0.76954 0.77953 0.81514 0.90631 0.93644 RFO step: Lambda=-7.89411628D-08. 1 2 0.00057728 0.00000025 0.00000031 0.00000023 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 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 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 3.83288 2.64999 2.42191 2.38878 2.44127 2.44376 2.64769 2.64371 1.98036 2.79255 2.74458 2.81899 2.67629 2.69713 2.83747 2.65189 2.06454 2.67634 2.68795 2.64625 2.06138 2.67365 2.06611 2.65190 2.66501 2.06933 2.88328 2.66964 2.06656 2.67339 2.06756 2.06852 2.08143 2.07275 2.23718 1.96451 2.08051 2.16623 2.05694 2.06000 2.12175 2.07083 2.09037 2.06522 2.13185 2.08607 2.11607 2.06920 2.09736 2.09961 2.11043 2.07300 2.11320 2.12084 2.04438 2.10420 2.07020 2.10873 2.07762 2.08596 2.11961 2.08479 2.11512 2.08320 2.08048 2.05581 2.14627 2.11296 2.07950 2.09034 2.18261 2.11039 1.98990 2.07063 2.08505 2.12750 2.09449 2.09018 2.09852 2.09752 2.08689 2.09877 1.94331 1.83657 1.84959 1.97266 1.90667 1.95059 3.08015 -0.07101 -0.11003 3.02200 -0.04890 3.11863 -3.13909 0.02844 -3.13748 0.00342 -0.00016 3.14075 -0.04230 3.10860 3.07596 -0.05633 0.18199 -2.92306 -2.93601 0.24212 0.03793 -3.08536 -3.12656 0.03334 -3.09422 0.03728 0.03770 -3.11399 0.83112 -2.20267 -2.34603 0.90336 3.14060 -0.00029 -0.01891 3.12338 0.13478 -3.04595 -3.11005 -0.00760 3.03194 -0.08010 -0.00593 -3.11796 0.00010 3.12835 -3.13118 -0.00292 3.12286 -0.00564 -0.01944 3.13525 3.11840 -0.01881 0.01543 -3.12179 0.01124 -3.13090 3.12309 -0.01905 1.95340 -2.26689 -0.08345 -1.21293 0.84997 3.03340 -0.00974 3.13567 3.12737 -0.01040 -0.00320 3.13455 3.13894 -0.00650 0.00001 -0.00004 0.00013 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -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 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 0.00006 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00006 0.00001 0.00005 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00008 -0.00014 0.00006 -0.00006 0.00002 0.00004 0.00002 -0.00004 0.00002 -0.00007 0.00004 0.00002 0.00007 -0.00010 0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00014 -0.00001 -0.00005 0.00013 0.00005 0.00000 -0.00001 -0.00013 0.00004 -0.00008 -0.00014 -0.00004 -0.00019 -0.00009 -0.00001 -0.00003 0.00005 0.00004 -0.00010 0.00001 -0.00011 0.00000 -0.00002 -0.00009 -0.00001 -0.00008 0.00003 0.00004 0.00002 0.00003 0.00007 0.00000 -0.00005 -0.00011 0.00003 0.00013 0.00010 0.00020 -0.00004 -0.00002 -0.00005 -0.00003 -0.00010 0.00015 -0.00019 0.00006 -0.00006 -0.00006 0.00003 0.00003 0.00006 -0.00003 0.00013 0.00004 -0.00001 0.00008 -0.00002 0.00006 0.00015 0.00017 -0.00009 -0.00007 -0.00009 -0.00003 -0.00008 -0.00003 -0.00105 -0.00107 -0.00093 -0.00114 -0.00117 -0.00103 0.00004 0.00004 0.00002 0.00002 0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00008 0.00015 0.00005 -0.00002 -0.00001 0.00001 -0.00007 0.00004 0.00000 -0.00005 -0.00006 0.00003 0.00002 -0.00009 -0.00004 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00004 -0.00001 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00014 -0.00007 -0.00007 0.00010 -0.00004 -0.00006 0.00003 0.00005 -0.00008 -0.00003 0.00007 -0.00004 -0.00006 -0.00007 0.00013 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00014 -0.00007 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00005 0.00002 0.00005 -0.00004 0.00006 -0.00008 0.00000 -0.00022 -0.00013 -0.00004 -0.00013 0.00011 0.00001 0.00021 0.00019 0.00021 0.00019 -0.00014 -0.00022 -0.00002 -0.00010 0.00030 0.00042 0.00018 0.00031 0.00007 0.00007 0.00018 0.00018 0.00001 0.00007 0.00009 0.00016 -0.00019 -0.00021 -0.00032 -0.00033 -0.00004 -0.00001 -0.00005 -0.00002 0.00015 -0.00012 0.00016 -0.00010 0.00002 0.00009 0.00001 0.00007 -0.00004 0.00003 -0.00011 -0.00004 0.00003 -0.00004 0.00000 -0.00007 -0.00014 -0.00017 0.00012 0.00009 0.00007 0.00004 0.00000 -0.00002 0.00040 0.00034 0.00042 0.00049 0.00043 0.00051 -0.00004 -0.00007 -0.00001 -0.00004 -0.00005 -0.00002 -0.00002 0.00000 0.00008 -0.00006 0.00021 0.00007 -0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00006 -0.00004 -0.00001 0.00005 0.00003 -0.00011 -0.00002 0.00000 0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00004 0.00000 0.00001 0.00002 0.00001 0.00022 -0.00021 -0.00001 0.00004 -0.00002 -0.00002 0.00006 0.00000 -0.00006 -0.00010 0.00012 -0.00002 0.00001 -0.00017 0.00016 0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00003 0.00001 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00015 -0.00005 -0.00010 0.00002 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00018 -0.00006 -0.00003 0.00018 0.00000 0.00006 -0.00010 -0.00013 -0.00018 -0.00021 -0.00018 -0.00017 -0.00009 -0.00008 0.00020 0.00016 0.00027 0.00022 -0.00024 -0.00020 -0.00013 -0.00010 0.00027 0.00034 0.00017 0.00023 0.00010 0.00011 0.00020 0.00022 0.00008 0.00008 0.00004 0.00005 -0.00016 -0.00008 -0.00022 -0.00014 -0.00008 -0.00004 -0.00010 -0.00005 0.00005 0.00003 -0.00003 -0.00005 -0.00004 0.00002 0.00004 0.00010 0.00002 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00008 -0.00005 -0.00065 -0.00073 -0.00052 -0.00065 -0.00073 -0.00052 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 3.83296 2.64992 2.42212 2.38885 2.44124 2.44375 2.64767 2.64368 1.98041 2.79261 2.74454 2.81898 2.67634 2.69715 2.83737 2.65188 2.06455 2.67636 2.68802 2.64626 2.06136 2.67365 2.06611 2.65192 2.66498 2.06933 2.88325 2.66961 2.06656 2.67342 2.06756 2.06852 2.08145 2.07276 2.23740 1.96430 2.08050 2.16628 2.05692 2.05998 2.12180 2.07084 2.09031 2.06512 2.13197 2.08606 2.11608 2.06903 2.09751 2.09963 2.11041 2.07300 2.11318 2.12088 2.04435 2.10421 2.07024 2.10868 2.07763 2.08598 2.11958 2.08480 2.11507 2.08324 2.08048 2.05580 2.14627 2.11298 2.07947 2.09036 2.18276 2.11034 1.98979 2.07065 2.08501 2.12752 2.09449 2.09020 2.09850 2.09752 2.08691 2.09875 1.94314 1.83651 1.84956 1.97284 1.90668 1.95066 3.08005 -0.07114 -0.11021 3.02179 -0.04907 3.11845 -3.13917 0.02835 -3.13728 0.00358 0.00011 3.14097 -0.04254 3.10839 3.07583 -0.05643 0.18227 -2.92272 -2.93584 0.24235 0.03803 -3.08524 -3.12636 0.03355 -3.09414 0.03736 0.03774 -3.11394 0.83096 -2.20275 -2.34625 0.90322 3.14052 -0.00033 -0.01901 3.12333 0.13483 -3.04592 -3.11008 -0.00765 3.03190 -0.08007 -0.00589 -3.11786 0.00012 3.12836 -3.13116 -0.00292 3.12288 -0.00561 -0.01946 3.13524 3.11841 -0.01882 0.01546 -3.12177 0.01122 -3.13089 3.12301 -0.01910 1.95275 -2.26762 -0.08397 -1.21358 0.84923 3.03289 -0.00974 3.13564 3.12738 -0.01042 -0.00320 3.13458 3.13891 -0.00650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000018 0.002717 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.146038e-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 1 2 3 4 5 6 7 7 7 8 9 9 9 10 11 12 12 13 13 14 14 15 16 17 18 18 19 20 20 21 21 22 23 23 23 17 11 19 8 8 10 19 27 15 10 11 12 14 13 15 24 17 18 16 25 16 26 20 21 28 23 22 29 22 30 31 32 33 2.0283 1.4023 1.2816 1.2641 1.2919 1.2932 1.4011 1.399 1.048 1.4778 1.4524 1.4917 1.4162 1.4273 1.5015 1.4033 1.0925 1.4163 1.4224 1.4003 1.0908 1.4148 1.0933 1.4033 1.4103 1.095 1.5258 1.4127 1.0936 1.4147 1.0941 1.0946 1.1014 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 19 5 5 6 10 10 11 7 7 9 3 3 9 9 9 15 11 11 17 10 10 16 8 8 12 14 14 15 2 2 13 13 13 21 4 4 7 17 17 22 18 18 22 20 20 21 1 1 1 19 19 32 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 27 27 6 15 15 11 12 12 9 14 14 9 13 13 15 24 24 17 18 18 16 25 25 12 16 16 15 26 26 13 20 20 21 28 28 7 23 23 22 29 29 22 30 30 21 31 31 19 32 33 32 33 33 128.1812 112.5581 119.2045 124.1161 117.8542 118.0292 121.5673 118.65 119.7694 118.3284 122.1461 119.5232 121.2416 118.5566 120.1696 120.299 120.919 118.7739 121.0775 121.515 117.1343 120.562 118.6138 120.8216 119.0389 119.5165 121.4446 119.4495 121.1875 119.3586 119.2025 117.789 122.9721 121.0638 119.1467 119.7679 125.0542 120.9163 114.0128 118.6386 119.4643 121.8966 120.0054 119.7583 120.2362 120.179 119.5702 120.2505 111.3437 105.2278 105.9737 113.0248 109.2444 111.7608 -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 = 0.0001|-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 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 19 19 27 27 10 10 27 27 5 5 6 6 11 11 12 12 10 10 12 12 10 10 11 11 7 7 9 9 3 3 9 9 9 9 24 24 11 11 18 18 11 11 17 17 10 10 25 25 8 8 12 12 2 2 13 13 13 13 28 28 4 4 4 7 7 7 17 17 29 29 18 18 30 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 19 19 19 19 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 9 14 9 14 4 23 4 23 12 16 12 16 7 14 7 14 3 13 3 13 15 24 15 24 16 25 16 25 17 18 17 18 8 16 8 16 2 20 2 20 21 28 21 28 15 26 15 26 14 26 14 26 22 29 22 29 22 30 22 30 1 32 33 1 32 33 21 31 21 31 20 31 20 176.4793 -4.0688 -6.3043 173.1476 -2.8015 178.6841 -179.8563 1.6293 -179.7646 0.1961 -0.0089 179.9518 -2.4238 178.1095 176.2394 -3.2273 10.4275 -167.4792 -168.221 13.8723 2.1732 -176.7779 -179.1389 1.91 -177.2855 2.1361 2.16 -178.4184 47.6199 -126.2039 -134.4177 51.7584 179.9431 -0.0168 -1.0835 178.9566 7.7224 -174.52 -178.193 -0.4354 173.7174 -4.5891 -0.3396 -178.6461 0.0055 179.2414 -179.4032 -0.1673 178.9266 -0.3234 -1.1136 179.6363 178.6714 -1.078 0.884 -178.8654 0.6437 -179.3873 178.9398 -1.0913 111.9217 -129.883 -4.7813 -69.4958 48.6995 173.8012 -0.5581 179.6609 179.1848 -0.5961 -0.1832 179.5962 179.848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.0739031999998 AuxInfo=1/0/N:21,22,18,20,16,14,12,23,15,13,9,17,10,19,11,1,2,7,8,4,3,5,6/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:33BrFO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s3s9;s9;s11;s10;s8s12;s14s15;s2s13;s13;s4s7;s17;s18;s20s21;s1s19;s12;s14;s16;s7;s18;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.855014 0.000000 4.606314 2.625680 0.000000 3.435027 7.607146 4.983903 0.000000 9.244368 8.221969 6.953779 6.832652 0.000000 9.379102 6.722029 6.094974 7.542225 2.195246 0.000000 3.426203 5.281814 2.674992 2.353321 6.307139 6.315906 0.000000 8.653456 7.005920 5.895692 6.540184 1.254829 1.254880 5.607173 0.000000 5.556955 4.208698 2.338954 4.370014 4.690800 4.104049 2.429368 3.687475 0.000000 4.648702 5.206618 2.838814 3.003104 4.941157 4.941553 1.397604 4.209724 1.376299 0.000000 5.532705 2.808910 1.239908 5.171838 6.006501 5.016187 2.872969 4.891043 1.494101 2.487159 0.000000 6.818615 4.766733 3.491280 5.332491 3.569880 2.728003 3.700887 2.437758 1.377906 2.416086 2.453830 0.000000 6.838877 2.375847 2.338964 6.485366 6.453944 5.060997 4.200879 5.249224 2.583998 3.755311 1.454477 2.998162 0.000000 5.298678 6.488182 4.202681 2.830717 4.121398 4.721461 2.406462 3.713866 2.383996 1.394893 3.760619 2.789554 4.915889 0.000000 7.277164 6.140748 4.668215 5.237340 2.305955 2.305978 4.187393 1.419800 2.385062 2.789925 3.738692 1.394752 4.365000 2.415939 0.000000 6.614244 6.884543 4.952696 4.149412 2.727331 3.569726 3.685247 2.437413 2.753336 2.416090 4.247162 2.415825 5.161566 1.394816 1.394869 0.000000 7.381384 1.341031 2.845011 7.569185 7.582268 5.985421 5.224755 6.343695 3.797166 4.946026 2.469790 4.172561 1.394822 6.165143 5.563837 6.423086 0.000000 7.777227 3.643767 3.542294 6.886019 6.086656 4.661552 4.787401 4.923569 3.018207 4.152369 2.465835 3.052849 1.394928 5.082919 4.232641 5.115956 2.415948 0.000000 2.772577 6.543489 3.927679 1.228258 7.059612 7.406363 1.400350 6.551668 3.756498 2.515527 4.264087 4.929894 5.572335 2.940314 5.159567 4.334884 6.564447 6.104348 0.000000 8.712685 2.363038 4.218198 8.824946 8.289959 6.492678 6.497577 7.044066 4.959008 6.161374 3.748100 5.114938 2.415885 7.315805 6.459231 7.443201 1.394809 2.789599 7.832141 0.000000 9.050542 4.130801 4.716746 8.246501 6.948335 5.297097 6.151439 5.798060 4.391260 5.544531 3.745568 4.251149 2.416064 6.430252 5.355413 6.349649 2.789809 1.394802 7.450780 2.416016 0.000000 9.467005 3.635392 4.986952 9.123365 8.007381 6.186449 6.891262 6.804903 5.198472 6.411073 4.244150 5.147202 2.789677 7.429047 6.370555 7.411646 2.415934 2.415835 8.219090 1.394839 1.394886 0.000000 1.938669 6.739633 4.281435 2.380245 8.525766 8.720016 2.419155 7.947724 4.822581 3.778940 4.923492 6.119396 6.140339 4.421801 6.535904 5.811188 6.925873 6.802254 1.508252 8.172826 8.068389 8.681041 0.000000 7.592682 4.390490 3.765566 6.369253 3.914892 2.427054 4.578005 2.667144 2.150154 3.398106 2.655145 1.085899 2.709179 3.874690 2.155591 3.400571 3.687858 2.695493 5.880351 4.448324 3.667837 4.440047 6.969983 0.000000 5.096701 7.382773 4.956128 2.146772 4.707197 5.635207 2.710107 4.533335 3.394991 2.198119 4.678509 3.867012 5.886993 1.080188 3.360008 2.096550 7.124142 6.058246 2.690487 8.300254 7.405621 8.422548 4.188709 4.951949 0.000000 7.253784 7.959520 6.013398 4.511004 2.458583 3.944777 4.539111 2.697302 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1.17430 0.81377 0.76867 0.29955 0.93671 0.87901 0.79857 -0.09104 -0.04749 0.15545 1.17449 0.81360 0.78870 0.35405 0.91920 0.87774 0.72523 0.04377 0.07728 0.16910 1.17431 0.81380 0.75282 0.59508 0.96817 0.92313 0.75408 0.22343 0.13039 0.20072 1.17420 0.81382 0.75099 0.41531 0.90951 0.87734 0.88915 -0.05950 0.09480 -0.00261 1.17428 0.81396 0.75123 0.56374 0.97762 0.90558 0.77306 0.16829 -0.03676 0.22583 1.17424 0.81390 0.76568 0.31595 0.92831 0.83975 0.86788 -0.20438 -0.11270 0.20046 1.17437 0.81392 0.75544 0.59036 0.91532 0.97439 0.73368 0.11092 0.17787 0.19480 1.17440 0.81382 0.78056 0.27527 0.95432 0.81394 0.76436 -0.00396 0.11442 0.09774 1.17436 0.81391 0.75625 0.53989 0.93406 0.83230 0.86241 0.09660 0.19172 0.12300 1.17449 0.81412 0.79206 0.21631 0.84150 0.91507 0.75216 0.06864 -0.00929 0.17032 1.17431 0.81408 0.75091 0.54594 0.91143 0.86448 0.87526 0.11136 0.20106 0.13718 1.17435 0.81411 0.75417 0.52200 0.91222 0.84455 0.87688 0.00440 0.15821 0.18453 1.17441 0.81408 0.76064 0.51763 0.94591 0.82272 0.84601 0.13795 0.10088 0.06813 1.17430 0.81407 0.72019 0.89213 0.97552 0.88805 0.79950 0.33018 0.13870 0.14217 0.50884 0.16094 0.50756 0.16787 0.50949 0.19333 0.48437 0.14580 0.51712 0.20650 0.51289 0.22021 0.51807 0.23380 0.51755 0.23233 0.51336 0.19955 0.50686 0.16514 -3.3452 3.8981 4.2424 6.6621 -134.1079 -165.5423 -137.3170 -8.9167 -1.8205 4.8574 11.5479 -19.8866 8.3387 -8.9167 -1.8205 4.8574 -318.7616 36.9965 20.8527 -9.3799 14.2861 39.3737 -45.5254 -35.7762 43.9907 25.5166 -6864.6364 -5566.6104 -611.4470 -688.1589 62.5992 -577.4548 70.1825 103.0950 75.7873 -1876.3738 -1193.5856 -877.3893 68.0789 90.0417 -86.8520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.0739031999998 AuxInfo=1/0/N:21,22,18,20,16,14,12,23,15,13,9,17,10,19,11,1,2,7,8,4,3,5,6/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:33BrFO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s3s9;s9;s11;s10;s8s12;s14s15;s2s13;s13;s4s7;s17;s18;s20s21;s1s19;s12;s14;s16;s7;s18;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303922 0.000000 4.314659 2.903850 0.000000 3.842267 7.589601 4.949922 0.000000 9.382669 8.074839 7.225381 6.965754 0.000000 9.363613 6.532169 6.338499 7.670680 2.283687 0.000000 3.396803 5.266270 2.609195 2.363581 6.412233 6.401665 0.000000 8.714013 6.845041 6.148105 6.664232 1.291863 1.293181 5.698834 0.000000 5.443113 4.113473 2.418887 4.423885 4.818736 4.184137 2.450243 3.789728 0.000000 4.640155 5.182810 2.927869 2.992306 5.034187 5.037980 1.401097 4.299295 1.452371 0.000000 5.296042 2.881158 1.281619 5.209573 6.139015 5.098410 2.898884 4.997584 1.491747 2.569647 0.000000 6.736002 4.653211 3.677886 5.385315 3.639246 2.767944 3.734123 2.483202 1.416231 2.467281 2.515736 0.000000 6.646900 2.431100 2.395191 6.670683 6.480223 4.953955 4.385672 5.225783 2.594467 3.923376 1.501526 2.966066 0.000000 5.468630 6.430461 4.350506 2.884713 4.179545 4.808077 2.475515 3.780599 2.487853 1.427259 3.864830 2.835577 5.072210 0.000000 7.289045 5.988578 4.856879 5.296504 2.374147 2.377418 4.221613 1.477754 2.445483 2.821670 3.806557 1.403322 4.362561 2.431230 0.000000 6.755046 6.773138 5.140974 4.223199 2.779822 3.656781 3.747123 2.499130 2.855953 2.455711 4.347512 2.458169 5.252329 1.400337 1.414834 0.000000 7.035468 1.402313 2.998864 7.703099 7.518379 5.805937 5.354305 6.241019 3.770729 5.051323 2.540830 4.102754 1.416261 6.246381 5.493262 6.433295 0.000000 7.786007 3.708932 3.537878 7.276086 6.262972 4.615039 5.159725 5.027876 3.188440 4.512499 2.551596 3.157856 1.422403 5.453268 4.401318 5.412956 2.422097 0.000000 2.948654 6.516122 3.823928 1.264087 7.200877 7.524853 1.398993 6.676718 3.792445 2.518642 4.279564 4.979883 5.760478 3.028361 5.222007 4.426632 6.697039 6.496874 0.000000 8.382516 2.402235 4.333035 9.046555 8.258905 6.307254 6.706148 6.967356 4.994103 6.341531 3.845325 5.095217 2.477578 7.474359 6.443137 7.521414 1.403323 2.830118 8.052391 0.000000 9.026574 4.198389 4.718302 8.681643 7.128868 5.224464 6.547753 5.898600 4.563569 5.915945 3.845253 4.362750 2.466208 6.820092 5.534842 6.663735 2.796511 1.410260 7.883101 2.450811 0.000000 9.289788 3.691572 5.038654 9.476916 8.079846 6.042411 7.213938 6.811773 5.310531 6.701723 4.349299 5.197271 2.851714 7.717636 6.456394 7.617145 2.421862 2.446551 8.570497 1.412712 1.414695 0.000000 2.028275 6.759946 4.117635 2.430589 8.680989 8.846101 2.454059 8.085467 4.866591 3.814894 4.945218 6.186024 6.368517 4.530078 6.613882 5.920163 7.109975 7.222251 1.525768 8.446600 8.538919 9.083211 0.000000 7.477900 4.312607 4.004358 6.434882 3.950171 2.407008 4.630769 2.667635 2.188451 3.469622 2.741928 1.092510 2.607529 3.927259 2.153801 3.435090 3.582204 2.624816 5.943762 4.360668 3.606897 4.365262 7.051846 0.000000 5.297454 7.285051 5.015834 2.141438 4.847834 5.781938 2.705136 4.667810 3.469554 2.172140 4.737359 3.926308 6.036165 1.090833 3.428089 2.171676 7.191599 6.446877 2.710529 8.457809 7.829575 8.733446 4.222722 5.018054 0.000000 7.511486 7.824379 6.220358 4.665025 2.439067 3.982944 4.647527 2.699550 3.948900 3.454293 5.440241 3.438214 6.308092 2.177614 2.171162 1.093337 7.482554 6.386020 5.114784 8.532331 7.583369 8.572846 6.636448 4.318766 2.525420 0.000000 3.166190 4.454226 1.711176 3.278882 7.013124 6.678594 1.047963 6.154246 2.514566 2.046421 2.377339 3.919791 3.828777 3.359445 4.704589 4.498556 4.636245 4.766672 2.118042 5.993652 6.091867 6.611179 2.576338 4.635553 3.726156 5.480435 0.000000 7.822099 4.600542 3.792316 6.788983 5.701381 4.314060 4.882639 4.554340 2.966824 4.127204 2.761089 2.859319 2.177059 4.900689 3.902498 4.813767 3.417902 1.095042 6.145012 3.925034 2.172878 3.437448 7.000425 2.567278 5.861063 5.730991 4.680799 0.000000 8.822570 2.611077 5.029172 9.843717 9.134353 7.144816 7.486802 7.848676 5.892910 7.203903 4.702007 6.019353 3.454757 8.362412 7.356565 8.431889 2.162161 3.923265 8.804448 1.093574 3.453625 2.196424 9.092937 5.276380 9.329304 9.440748 6.711561 5.018219 0.000000 9.908318 5.292491 5.627750 9.264130 7.270900 5.392135 7.254778 6.119034 5.257955 6.551892 4.719858 4.914061 3.452899 7.325870 5.921971 7.058776 3.890592 2.172001 8.549429 3.442921 1.094105 2.181121 9.264428 4.164755 8.322328 7.895846 6.886453 2.497052 4.363630 0.000000 10.333548 4.571588 6.103325 10.560877 8.862558 6.739689 8.304010 7.618956 6.384667 7.782468 5.443520 6.190562 3.946325 8.767710 7.396034 8.603817 3.414904 3.439670 9.655867 2.172594 2.181694 1.094612 10.145459 5.298923 9.792322 9.526461 7.692800 4.342939 2.530852 2.517101 0.000000 2.549639 6.463375 3.770620 3.225681 9.054656 9.009688 2.707538 8.355128 4.903211 4.075720 4.717026 6.283314 6.022921 4.995788 6.880312 6.344276 6.732658 6.823175 2.203584 7.999874 8.071104 8.594572 1.101447 7.056390 4.846252 7.146933 2.514400 6.636139 8.644726 8.778199 9.624085 0.000000 2.557626 7.852223 5.206812 2.538768 9.307824 9.672956 3.372174 8.825915 5.818924 4.647219 6.002506 7.084967 7.431422 5.129651 7.374150 6.528378 8.202191 8.230137 2.152729 9.534336 9.555664 10.143736 1.096851 8.002357 4.610690 7.119154 3.642374 7.939202 10.185315 10.240489 11.203555 1.819904 0.000000 0.2349721 0.1272121 0.0888288 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= 243 244 244 244 244 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 64401 LenC2= 10664 LenP2D= 33994. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 3.34D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 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= 243 243 243 243 243 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1099.31372959143 -1098.60095510565 0.712774485778 -1096.98139605914 1.619559046512 -1099.56286100179 -2.581464942650 -1099.74628505076 -0.183424048971 -1099.77604075520 -0.029755704439 -1099.79379717249 -0.017756417287 -1099.80277469671 -0.008977524224 -1099.80521194251 -0.002437245796 -1099.80534310307 -0.000131160557 -1099.80541892966 -0.000075826593 -1099.80542770492 -0.000008775262 -1099.80543199811 -0.000004293193 -1099.80543250247 -0.000000504360 -1099.80543267695 -0.000000174476 -1099.80543268605 -0.000000009101 -1099.80543268706 -0.000000001006 -1099.80543268731 -0.000000000254 -1099.80543268728 0.000000000034 -1099.80543268731 -0.000000000035 -1099.80543269 20 1.087749115688e+03 -6.183997209277e+03 2.188241261794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 210631 IEndB= 210631 NGot= 402653184 MDV= 402522446 LenX= 402522446 LenY= 402459004 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.31610446e+00 1.53362103e+00 1.66910752e+00 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 35 9 8 8 8 8 7 7 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 0.008399147 0.013889953 -0.024855928 0.008079407 0.022212522 -0.032145693 0.024041795 0.046835386 -0.016578085 0.029179011 -0.037211002 0.005777552 0.032387230 -0.040052723 0.006823620 -0.052176680 0.007414625 -0.011257163 0.001515010 0.000323907 0.008479301 0.000906885 -0.000699780 -0.000982463 -0.047992988 0.025149707 0.001190461 0.049252621 0.009294754 0.006492951 0.005315292 -0.022677993 0.003206500 -0.007441337 -0.018254494 -0.004468025 0.011179330 -0.012926874 -0.003151358 0.006928734 -0.029682436 0.001134016 0.007172171 0.015223080 0.000847589 0.012543831 -0.001794856 0.003475838 -0.021383335 -0.010056833 0.024814476 -0.010864395 -0.006847694 0.014692458 -0.024801046 0.023694031 0.001492897 -0.007441052 0.010409478 -0.008899799 -0.001644530 -0.007468371 0.011674017 -0.008056509 0.000538068 0.001508048 -0.006759022 0.000248417 0.015902169 -0.004254377 -0.001641697 0.000796781 0.006342762 0.009961488 0.001325048 -0.002454561 -0.005961005 -0.000778595 -0.004635196 0.006301842 -0.008978023 0.006457339 -0.002749241 -0.001447752 -0.002075663 0.004161599 -0.004209059 -0.001688746 -0.003158348 0.004409157 -0.005726318 0.001035217 0.000822675 -0.003814213 0.005796093 0.001502396 0.003509404 -0.001306820 0.001383995 0.052176680 0.016118059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.84311919011 -1099.84313181539 -0.000012625282 -1099.84313117757 0.000000637822 -1099.84313189229 -0.000000714721 -1099.84313196274 -0.000000070448 -1099.84313199945 -0.000000036709 -1099.84313200419 -0.000000004741 -1099.84313200443 -0.000000000245 -1099.84313200442 0.000000000016 -1099.84313200445 -0.000000000034 -1099.84313200 10 1.086023322798e+03 -6.119352769576e+03 2.157033876411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 210631 IEndB= 210631 NGot= 402653184 MDV= 402522446 LenX= 402522446 LenY= 402459004 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.295271 -18.809171 -18.808700 -18.797557 -18.782373 -14.220521 -14.071201 -10.048691 -10.035778 -10.022182 -10.010712 -9.990163 -9.979960 -9.970744 -9.963057 -9.960820 -9.959557 -9.951376 -9.948488 -9.945435 -9.945102 -9.941473 -1.126541 -1.118153 -0.996252 -0.990254 -0.962865 -0.902237 -0.835613 -0.821251 -0.778868 -0.760800 -0.744775 -0.724916 -0.712458 -0.690258 -0.651613 -0.637175 -0.615550 -0.595247 -0.581112 -0.555488 -0.546952 -0.515379 -0.503998 -0.495115 -0.478687 -0.476880 -0.473503 -0.467186 -0.459250 -0.441634 -0.440794 -0.433790 -0.427477 -0.424654 -0.422514 -0.412612 -0.405705 -0.402838 -0.392380 -0.384742 -0.370983 -0.370313 -0.360380 -0.356840 -0.351556 -0.341988 -0.332451 -0.314709 -0.282591 -0.274307 -0.271543 -0.269280 -0.266355 -0.261083 -0.254406 -0.249534 -0.247545 -0.243491 -0.237510 -0.150071 -0.140974 -0.106444 -0.086490 -0.069257 -0.063984 -0.033590 -0.021680 0.024277 0.038350 0.042755 0.047817 0.052168 0.056746 0.078406 0.083933 0.092218 0.096592 0.106928 0.111911 0.116154 0.121978 0.124557 0.130047 0.133874 0.143340 0.148164 0.155348 0.168625 0.174306 0.176849 0.182333 0.193083 0.204742 0.208964 0.219803 0.225422 0.235709 0.237746 0.244952 0.249674 0.257984 0.262369 0.267880 0.276683 0.279262 0.284873 0.289972 0.302051 0.310744 0.313470 0.318750 0.321107 0.327820 0.329958 0.333697 0.340434 0.348815 0.353567 0.358819 0.364538 0.365785 0.371497 0.376216 0.379092 0.385067 0.392557 0.395492 0.408555 0.412109 0.422169 0.430946 0.438488 0.440346 0.457188 0.461222 0.468125 0.474336 0.480153 0.487049 0.498733 0.511083 0.520019 0.527783 0.531662 0.541481 0.559143 0.573568 0.578119 0.584052 0.591899 0.599534 0.606229 0.609172 0.617527 0.641428 0.650339 0.669698 0.672709 0.681551 0.695882 0.730329 0.735289 0.741195 0.753370 0.785230 0.819134 0.827180 0.840417 0.844844 0.867547 0.879400 0.887647 0.897592 0.912974 0.919592 0.934787 0.941398 0.948845 0.969046 0.987868 0.994863 1.023490 1.036953 1.060835 1.062718 1.078921 1.092493 1.094096 1.131329 1.150723 1.165046 1.181575 1.199288 1.250341 1.255201 1.277896 1.309460 1.354080 1.415582 1.437841 1.457152 1.545232 1.660474 1.672585 1.750776 1.918557 6.185856 22.217684 22.371462 22.374897 22.478129 22.514146 22.532541 22.548064 22.558450 22.583172 22.618663 22.636354 22.649518 22.691012 22.735103 22.742767 31.337072 31.481761 41.440664 41.504975 41.518200 41.552387 52.971737 37.167484 29.116762 29.116845 29.116482 29.117046 22.046751 22.043300 15.957987 15.955189 15.956413 15.955682 15.953426 15.956415 15.952915 15.952213 15.952490 15.953757 15.954569 15.955937 15.953270 15.954177 15.955635 3.659087 2.492958 2.460569 2.589939 2.815635 2.111993 1.634569 1.583447 1.086773 1.624050 1.631086 1.666335 1.797962 1.563608 1.770650 1.703754 1.538344 1.612512 1.826508 1.532019 1.781717 1.527253 2.178415 1.968876 1.680477 1.666625 1.761989 1.549547 1.641309 1.621702 2.018660 1.447038 1.379727 1.371999 1.370930 1.983326 1.694434 1.669936 1.495658 2.131554 1.561502 1.810260 1.563212 1.550847 1.424981 1.575314 2.455398 1.677691 1.625912 2.157708 1.477341 1.223839 2.113177 0.806733 1.823548 1.952259 2.580848 1.690446 2.252932 2.285509 2.023052 1.751540 1.446443 1.632991 1.676752 1.865468 1.889321 2.432014 0.578848 0.777621 2.499213 0.662468 1.617053 1.952455 1.676824 1.741270 1.531757 1.298393 1.572264 1.313650 1.301903 1.514743 1.939643 1.505928 2.016305 2.433523 1.945504 1.928554 1.461087 1.709626 1.263729 1.618099 1.578057 1.283525 1.911811 1.588890 1.714341 1.682478 1.644790 1.622715 1.393626 1.337816 1.656599 2.076953 1.463443 1.579994 1.422689 1.483785 1.789542 1.603332 1.575228 1.995322 1.942300 1.783066 1.644136 1.762466 2.028882 1.724692 1.731749 1.779097 1.815556 2.327733 2.099749 2.107149 1.857546 2.018350 2.201825 1.763831 1.770987 1.706737 1.697860 1.659669 2.196268 1.931656 1.727715 2.089304 2.754158 2.005253 2.314042 1.792241 2.076801 2.240658 2.642825 2.306567 1.932423 2.591879 2.520717 2.534655 2.529171 2.745982 2.126248 2.456692 2.095270 1.913965 2.450223 2.609154 2.436604 2.568931 2.410046 2.569188 2.317099 2.480716 2.546325 2.537361 2.517785 2.329868 2.471780 2.613372 2.659513 2.594271 2.908526 2.940625 2.741953 2.988933 2.897090 2.794602 2.902417 2.848413 3.046703 2.966115 2.983091 3.008425 2.897192 2.883498 3.097702 2.923738 2.810320 2.797835 2.938597 2.761033 2.758723 3.055955 2.972179 2.824227 2.855434 2.909793 3.189232 3.521990 3.200897 2.924620 3.747219 4.811135 5.010060 5.183485 5.363463 6.423969 3.053492 57.410394 57.404106 57.400570 57.409299 57.410594 57.408046 57.402482 57.382726 57.406116 57.394563 57.398812 57.398106 57.396138 57.382584 57.384116 80.066927 80.071942 105.851670 105.845872 105.842844 105.837953 135.434815 1.086023322798D+03 PT8180.400S 2017-07-29T01:23:28.000+02:00 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 Br F O O O O N N 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 0.080697 -0.132199 -0.226523 -0.188060 -0.198188 -0.205069 -0.421404 0.020303 0.207978 0.312490 0.056844 -0.535938 0.137008 -0.316845 0.410895 -0.441065 0.215136 -0.324501 0.264626 -0.386018 -0.245431 -0.188358 -0.874796 0.330219 0.324561 0.297180 0.369834 0.276381 0.266900 0.248135 0.250120 0.287090 0.327998 0.00000 -14.22052 -14.07120 -10.04869 -10.03578 -10.02218 -10.01071 -9.99016 -9.97996 -9.97074 -9.96306 -9.96082 -9.95956 -9.95138 -9.94849 -9.94543 -9.94510 -9.94147 -1.12654 -1.11815 -0.99625 -0.99025 -0.96287 -0.90224 -0.83561 -0.82125 -0.77887 -0.76080 -0.74478 -0.72492 -0.71246 -0.69026 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0.44035 0.45719 0.46122 0.46813 0.47434 0.48015 0.48705 0.49873 0.51108 0.52002 0.52778 0.53166 0.54148 0.55914 0.57357 0.57812 0.58405 0.59190 0.59953 0.60623 0.60917 0.61753 0.64143 0.65034 0.66970 0.67271 0.68155 0.69588 0.73033 0.73529 0.74119 0.75337 0.78523 0.81913 0.82718 0.84042 0.84484 0.86755 0.87940 0.88765 0.89759 0.91297 0.91959 0.93479 0.94140 0.94884 0.96905 0.98787 0.99486 1.02349 1.03695 1.06084 1.06272 1.07892 1.09249 1.09410 1.13133 1.15072 1.16505 1.18157 1.19929 1.25034 1.25520 1.27790 1.30946 1.35408 1.41558 1.43784 1.45715 1.54523 1.66047 1.67259 1.75078 1.91856 6.18586 22.21768 22.37146 22.37490 22.47813 22.51415 22.53254 22.54806 22.55845 22.58317 22.61866 22.63635 22.64952 22.69101 22.73510 22.74277 31.33707 31.48176 41.44066 41.50497 41.51820 41.55239 52.97174 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.29527 -18.80917 -18.80870 -18.79756 -18.78237 -14.22052 -14.07120 -10.04869 -10.03578 -10.02218 -10.01071 -9.99016 -9.97996 -9.97074 -9.96306 -9.96082 -9.95956 -9.95138 -9.94849 -9.94543 -9.94510 -9.94147 -1.12654 -1.11815 -0.99625 -0.99025 -0.96287 -0.90224 -0.83561 -0.82125 -0.77887 -0.76080 -0.74478 -0.72492 -0.71246 -0.69026 -0.65161 -0.63717 -0.61555 -0.59525 -0.58111 -0.55549 -0.54695 -0.51538 -0.50400 -0.49512 -0.47869 -0.47688 -0.47350 -0.46719 -0.45925 -0.44163 -0.44079 -0.43379 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.21623 0.77059 1.37118 1.27847 0.99082 0.55200 0.49072 0.23399 0.02325 0.02172 0.02173 1.13099 0.86130 1.02797 0.91610 1.37692 1.31705 1.22096 0.46627 0.45111 0.40362 1.13252 0.85916 0.96919 0.89871 1.26278 1.12031 0.98719 0.38464 0.27003 0.37072 1.13254 0.85915 0.97710 0.86506 1.18342 1.18658 0.99947 0.33159 0.31934 0.36967 1.13277 0.85882 0.99194 0.92961 1.22730 1.00942 1.04784 0.37472 0.25680 0.37288 1.13276 0.85882 0.99142 0.92885 0.87385 1.36702 1.04487 0.18741 0.45191 0.37148 1.15915 0.83104 0.82590 0.76375 0.99638 1.01466 1.10982 0.11052 0.17689 0.44137 1.15966 0.83047 0.89331 0.64941 0.95838 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0.20031 0.14983 1.17439 0.81416 0.75408 0.53146 0.90871 0.83165 0.87149 0.01777 0.16718 0.16737 1.17444 0.81413 0.75948 0.53491 0.94750 0.80813 0.83881 0.13563 0.11842 0.05677 1.17442 0.81407 0.72315 0.89014 0.98707 0.85907 0.76473 0.31351 0.13714 0.15085 0.50440 0.17457 0.50175 0.17573 0.50504 0.20038 0.45735 0.14705 0.51399 0.21956 0.50809 0.22666 0.51364 0.24240 0.51367 0.24159 0.50571 0.19364 0.50435 0.17592 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 Br F O O O O N N 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 0.029306 -0.172287 -0.255249 -0.223926 -0.202096 -0.208398 -0.429484 0.015405 0.154076 0.318276 0.106462 -0.478708 0.147660 -0.317532 0.397342 -0.389307 0.193236 -0.323714 0.272963 -0.367928 -0.238248 -0.188214 -0.814144 0.321030 0.322524 0.294584 0.395603 0.266451 0.265244 0.243951 0.244743 0.300654 0.319727 0.00000 -1.04242879e+00 1.04611275e+00 1.31731594e+00 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AuxInfo=1/0/N:21,22,18,20,16,14,12,23,15,13,9,17,10,19,11,1,2,7,8,4,3,5,6/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:33BrFO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s3s9;s9;s11;s10;s8s12;s14s15;s2s13;s13;s4s7;s17;s18;s20s21;s1s19;s12;s14;s16;s7;s18;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000104088 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H10BrFN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.0739031999998 0 1 AuxInfo=1/0/N:21,22,18,20,16,14,12,23,15,13,9,17,10,19,11,1,2,7,8,4,3,5,6/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:33BrFO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s3s9;s9;s11;s10;s8s12;s14s15;s2s13;s13;s4s7;s17;s18;s20s21;s1s19;s12;s14;s16;s7;s18;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21937.inp" -scrdir="/scratch/" chk=000104088-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104088 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 79 19 16 16 16 16 14 14 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 78.9183361 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000044 0.146476 0.029331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.502837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.4524235078 251 587 251 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 33 33 33 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 0 371.0739031999998 AuxInfo=1/0/N:21,22,18,20,16,14,12,23,15,13,9,17,10,19,11,1,2,7,8,4,3,5,6/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:33BrFO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s3s9;s9;s11;s10;s8s12;s14s15;s2s13;s13;s4s7;s17;s18;s20s21;s1s19;s12;s14;s16;s7;s18;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303923 0.000000 4.314659 2.903850 0.000000 3.842268 7.589601 4.949922 0.000000 9.382669 8.074838 7.225380 6.965755 0.000000 9.363614 6.532169 6.338499 7.670680 2.283687 0.000000 3.396803 5.266270 2.609195 2.363581 6.412233 6.401665 0.000000 8.714014 6.845042 6.148105 6.664233 1.291862 1.293181 5.698835 0.000000 5.443113 4.113473 2.418886 4.423885 4.818736 4.184138 2.450243 3.789728 0.000000 4.640156 5.182810 2.927869 2.992307 5.034186 5.037980 1.401098 4.299295 1.452371 0.000000 5.296043 2.881157 1.281619 5.209573 6.139015 5.098410 2.898884 4.997584 1.491747 2.569647 0.000000 6.736003 4.653211 3.677885 5.385315 3.639246 2.767944 3.734123 2.483203 1.416231 2.467281 2.515737 0.000000 6.646900 2.431101 2.395191 6.670683 6.480222 4.953955 4.385673 5.225783 2.594467 3.923375 1.501525 2.966066 0.000000 5.468630 6.430461 4.350505 2.884712 4.179545 4.808077 2.475515 3.780600 2.487853 1.427259 3.864830 2.835576 5.072210 0.000000 7.289045 5.988577 4.856878 5.296504 2.374147 2.377418 4.221613 1.477754 2.445483 2.821670 3.806557 1.403322 4.362561 2.431230 0.000000 6.755046 6.773138 5.140974 4.223199 2.779822 3.656782 3.747124 2.499130 2.855953 2.455712 4.347513 2.458170 5.252330 1.400338 1.414834 0.000000 7.035468 1.402313 2.998864 7.703100 7.518379 5.805937 5.354305 6.241020 3.770729 5.051323 2.540829 4.102754 1.416261 6.246381 5.493262 6.433295 0.000000 7.786008 3.708932 3.537878 7.276087 6.262972 4.615039 5.159726 5.027877 3.188441 4.512499 2.551596 3.157856 1.422403 5.453268 4.401318 5.412957 2.422097 0.000000 2.948654 6.516122 3.823928 1.264087 7.200877 7.524853 1.398992 6.676719 3.792445 2.518642 4.279565 4.979883 5.760478 3.028361 5.222007 4.426632 6.697039 6.496875 0.000000 8.382516 2.402234 4.333035 9.046555 8.258904 6.307253 6.706148 6.967356 4.994103 6.341531 3.845324 5.095217 2.477578 7.474358 6.443136 7.521414 1.403323 2.830118 8.052390 0.000000 9.026574 4.198389 4.718303 8.681644 7.128867 5.224463 6.547753 5.898600 4.563569 5.915945 3.845254 4.362750 2.466209 6.820092 5.534842 6.663736 2.796512 1.410260 7.883102 2.450812 0.000000 9.289789 3.691572 5.038655 9.476917 8.079846 6.042410 7.213938 6.811773 5.310532 6.701723 4.349299 5.197271 2.851715 7.717636 6.456395 7.617146 2.421863 2.446551 8.570497 1.412713 1.414695 0.000000 2.028275 6.759945 4.117635 2.430589 8.680989 8.846101 2.454059 8.085467 4.866590 3.814894 4.945218 6.186023 6.368516 4.530078 6.613882 5.920163 7.109974 7.222250 1.525769 8.446599 8.538919 9.083211 0.000000 7.477901 4.312607 4.004358 6.434882 3.950171 2.407008 4.630769 2.667636 2.188451 3.469622 2.741928 1.092510 2.607529 3.927259 2.153801 3.435090 3.582204 2.624816 5.943762 4.360668 3.606897 4.365263 7.051846 0.000000 5.297454 7.285051 5.015834 2.141438 4.847834 5.781939 2.705136 4.667810 3.469554 2.172141 4.737359 3.926307 6.036165 1.090833 3.428089 2.171675 7.191599 6.446878 2.710529 8.457809 7.829575 8.733446 4.222722 5.018054 0.000000 7.511487 7.824379 6.220358 4.665025 2.439068 3.982944 4.647527 2.699550 3.948900 3.454293 5.440241 3.438214 6.308092 2.177615 2.171162 1.093337 7.482554 6.386021 5.114783 8.532331 7.583369 8.572846 6.636448 4.318767 2.525420 0.000000 3.166191 4.454226 1.711175 3.278883 7.013123 6.678594 1.047964 6.154246 2.514566 2.046421 2.377339 3.919791 3.828777 3.359445 4.704589 4.498557 4.636245 4.766672 2.118043 5.993651 6.091868 6.611179 2.576338 4.635553 3.726157 5.480436 0.000000 7.822099 4.600542 3.792316 6.788983 5.701381 4.314060 4.882639 4.554340 2.966824 4.127204 2.761089 2.859319 2.177059 4.900689 3.902498 4.813768 3.417902 1.095042 6.145013 3.925033 2.172877 3.437448 7.000425 2.567278 5.861063 5.730992 4.680800 0.000000 8.822570 2.611076 5.029171 9.843717 9.134353 7.144815 7.486802 7.848676 5.892910 7.203902 4.702006 6.019353 3.454757 8.362412 7.356564 8.431889 2.162161 3.923265 8.804448 1.093574 3.453625 2.196424 9.092936 5.276380 9.329304 9.440748 6.711561 5.018219 0.000000 9.908318 5.292491 5.627750 9.264131 7.270900 5.392135 7.254778 6.119034 5.257955 6.551892 4.719858 4.914061 3.452899 7.325870 5.921971 7.058777 3.890592 2.172000 8.549429 3.442921 1.094104 2.181121 9.264428 4.164755 8.322328 7.895847 6.886453 2.497052 4.363630 0.000000 10.333549 4.571587 6.103325 10.560877 8.862556 6.739688 8.304010 7.618956 6.384667 7.782468 5.443519 6.190561 3.946325 8.767709 7.396033 8.603817 3.414904 3.439670 9.655868 2.172595 2.181694 1.094612 10.145459 5.298922 9.792322 9.526461 7.692800 4.342938 2.530852 2.517100 0.000000 2.549639 6.463375 3.770620 3.225681 9.054656 9.009688 2.707538 8.355128 4.903211 4.075720 4.717027 6.283314 6.022921 4.995788 6.880312 6.344277 6.732657 6.823176 2.203585 7.999874 8.071104 8.594572 1.101446 7.056391 4.846253 7.146933 2.514400 6.636140 8.644726 8.778200 9.624085 0.000000 2.557625 7.852223 5.206812 2.538768 9.307824 9.672956 3.372173 8.825915 5.818923 4.647219 6.002506 7.084966 7.431421 5.129651 7.374150 6.528377 8.202191 8.230137 2.152729 9.534336 9.555664 10.143736 1.096851 8.002357 4.610690 7.119154 3.642374 7.939202 10.185315 10.240489 11.203554 1.819903 0.000000 C15H10BrFN2O4 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 0 371.0739031999998 AuxInfo=1/0/N:21,22,18,20,16,14,12,23,15,13,9,17,10,19,11,1,2,7,8,4,3,5,6/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1,23.1/rA:33BrFO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s6;;s7s9;s3s9;s9;s11;s10;s8s12;s14s15;s2s13;s13;s4s7;s17;s18;s20s21;s1s19;s12;s14;s16;s7;s18;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2349721 0.1272121 0.0888288 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= 64401 LenC2= 10664 LenP2D= 33994. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 251 RedAO= T EigKep= 3.34D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 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= 243 243 243 243 243 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1099.35085582531 -1098.53480645630 0.816049369018 -1095.41661476122 3.118191695072 -1099.48360773990 -4.066992978680 -1099.76196997952 -0.278362239615 -1099.77420465291 -0.012234673390 -1099.81962231691 -0.045417664005 -1099.83796171784 -0.018339400928 -1099.84271746923 -0.004755751385 -1099.84295424541 -0.000236776186 -1099.84306525494 -0.000111009528 -1099.84307685487 -0.000011599926 -1099.84308419499 -0.000007340118 -1099.84308603977 -0.000001844784 -1099.84308647429 -0.000000434519 -1099.84308655010 -0.000000075810 -1099.84308655638 -0.000000006283 -1099.84308655731 -0.000000000929 -1099.84308655740 -0.000000000085 -1099.84308655739 0.000000000004 -1099.84308656 20 1.086023468288e+03 -6.119352679819e+03 2.157033701466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 211039 IEndB= 211039 NGot= 402653184 MDV= 402522038 LenX= 402522038 LenY= 402458596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652599 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 9.96D+02 2.30D+01. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 6.67D+02 4.88D+00. 99 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.15D+00 2.41D-01. 99 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.13D-03 4.92D-03. 92 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 5.83D-07 5.85D-05. 23 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 6.70D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.50D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 516 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.685 -1.985 258.372 -5.971 13.289 126.805 616.652 2.599 565.620 -25.891 49.741 241.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4469.300S 2017-07-29T01:42:19.000+02:00 -24.29527 -18.80917 -18.80869 -18.79756 -18.78239 -14.22052 -14.07121 -10.04870 -10.03578 -10.02217 -10.01072 -9.99017 -9.97996 -9.97075 -9.96306 -9.96082 -9.95956 -9.95137 -9.94848 -9.94543 -9.94509 -9.94147 -1.12654 -1.11815 -0.99626 -0.99026 -0.96286 -0.90224 -0.83561 -0.82123 -0.77887 -0.76080 -0.74478 -0.72492 -0.71246 -0.69026 -0.65162 -0.63718 -0.61555 -0.59525 -0.58111 -0.55549 -0.54695 -0.51537 -0.50400 -0.49511 -0.47869 -0.47688 -0.47350 -0.46719 -0.45925 -0.44164 -0.44080 -0.43379 -0.42748 -0.42466 -0.42251 -0.41261 -0.40571 -0.40284 -0.39238 -0.38475 -0.37098 -0.37031 -0.36038 -0.35684 -0.35156 -0.34199 -0.33245 -0.31471 -0.28259 -0.27431 -0.27154 -0.26928 -0.26635 -0.26109 -0.25440 -0.24954 -0.24754 -0.24350 -0.23752 -0.15007 -0.14098 -0.10645 -0.08649 -0.06926 -0.06399 -0.03359 -0.02169 0.02429 0.03822 0.04265 0.04779 0.05213 0.05673 0.07840 0.08393 0.09221 0.09660 0.10693 0.11190 0.11615 0.12199 0.12455 0.13002 0.13387 0.14333 0.14816 0.15532 0.16861 0.17429 0.17684 0.18233 0.19308 0.20474 0.20896 0.21980 0.22541 0.23569 0.23773 0.24497 0.24968 0.25801 0.26237 0.26788 0.27668 0.27926 0.28488 0.28995 0.30204 0.31074 0.31347 0.31873 0.32110 0.32783 0.32995 0.33371 0.34044 0.34886 0.35359 0.35880 0.36453 0.36581 0.37151 0.37624 0.37911 0.38508 0.39256 0.39548 0.40856 0.41208 0.42215 0.43092 0.43847 0.44034 0.45712 0.46127 0.46813 0.47435 0.48017 0.48705 0.49868 0.51107 0.52002 0.52781 0.53166 0.54149 0.55914 0.57358 0.57812 0.58406 0.59189 0.59953 0.60618 0.60913 0.61756 0.64143 0.65035 0.66969 0.67272 0.68154 0.69587 0.73032 0.73530 0.74120 0.75337 0.78520 0.81911 0.82716 0.84044 0.84484 0.86754 0.87939 0.88766 0.89758 0.91298 0.91959 0.93479 0.94139 0.94886 0.96904 0.98788 0.99488 1.02353 1.03693 1.06083 1.06272 1.07888 1.09246 1.09406 1.13133 1.15072 1.16505 1.18162 1.19928 1.25032 1.25517 1.27790 1.30943 1.35405 1.41559 1.43786 1.45716 1.54522 1.66046 1.67260 1.75080 1.91853 6.18588 22.21769 22.37146 22.37489 22.47813 22.51415 22.53255 22.54806 22.55845 22.58317 22.61867 22.63635 22.64951 22.69101 22.73511 22.74276 31.33707 31.48175 41.44067 41.50496 41.51819 41.55239 52.97174 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 Br F O O O O N N 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 0.029279 -0.172292 -0.255277 -0.223894 -0.202086 -0.208406 -0.429519 0.015449 0.154007 0.318280 0.106444 -0.478523 0.147695 -0.317462 0.397139 -0.389325 0.193242 -0.323683 0.272966 -0.367949 -0.238275 -0.188200 -0.814159 0.321010 0.322531 0.294610 0.395627 0.266480 0.265233 0.243959 0.244727 0.300657 0.319713 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 F O O O O N N C C C C C C C C C C C C C C C 0.029279 -0.172292 -0.255277 -0.223894 -0.202086 -0.208406 -0.033892 0.015449 0.154007 0.318280 0.106444 -0.157513 0.147695 0.005070 0.397139 -0.094714 0.193242 -0.057203 0.272966 -0.102717 0.005685 0.056527 -0.193788 0.00000 5.02629836e-01 -1.37253485e+00 1.33423421e+00 3.03685433e+02 -1.98529251e+00 2.58371564e+02 -5.97107081e+00 1.32893922e+01 1.26804669e+02 -8.5235 -4.8093 0.0004 0.0005 0.0008 2.3303 10.9798 26.3618 28.6410 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7736 26.2112 28.6046 39.1944 53.2209 58.7761 80.8185 105.5024 113.9228 133.7208 155.5593 177.4903 191.4193 206.3791 236.5440 268.9903 293.2063 331.2924 366.2188 386.5566 398.8377 427.4999 428.6898 455.0551 481.7215 495.4198 513.2742 526.8077 540.8404 568.1715 605.8788 638.5490 670.4168 672.6109 706.1317 713.1484 725.3500 749.4075 769.0554 777.7614 793.7502 809.0736 845.5952 872.9481 884.2476 896.5341 926.0173 947.4823 956.9122 965.4999 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