Gaussian 09 GINC-KIMIK2064 CBGUSER 000257461 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 395.94739999999985 0 1 AuxInfo=1/0/N:18,19,20,9,11,10,13,12,14,15,16,17,2,1,8,7,6,3,4,5/E:(1,2)(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:36BrBrOOOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s7s8;s3;s4;s5;s9;s9;s11;s11;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4263.inp" -scrdir="/scratch/" chk=000257461.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257461 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 79 79 16 16 16 16 14 14 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 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 14 15 18 18 18 19 19 19 20 20 20 12 13 14 18 15 19 16 20 17 11 17 25 17 35 36 10 11 21 22 12 13 23 24 15 14 16 16 26 27 28 29 30 31 32 33 34 1.897 1.904 1.3603 1.4549 1.3745 1.4574 1.3907 1.4602 1.2197 1.4834 1.4184 1.0202 1.4199 1.0081 1.0149 1.5001 1.5422 1.1109 1.1153 1.4073 1.4039 1.1144 1.1185 1.4071 1.4156 1.413 1.4115 1.0928 1.0971 1.0955 1.0955 1.0942 1.0961 1.0925 1.0943 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 16 11 11 17 17 17 35 10 10 10 11 11 21 9 9 12 7 7 7 9 9 23 1 1 10 2 2 10 3 3 13 4 4 12 5 5 14 6 6 7 3 3 3 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 17 25 25 35 36 36 11 21 22 21 22 22 12 13 13 9 23 24 23 24 24 10 15 15 10 14 14 13 16 16 12 16 16 14 15 15 7 8 8 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 119.1183 116.105 112.5434 117.4206 114.1788 118.3582 120.165 115.0897 113.1655 110.4526 110.9446 111.5601 111.0729 109.3509 103.2599 120.8739 120.5758 118.5379 112.4556 107.253 109.0782 110.7633 109.5745 107.568 120.827 118.4189 120.7423 120.6033 117.9465 121.4487 113.9567 126.7194 119.3227 116.5187 122.9159 120.3755 119.7966 120.8293 119.3242 123.6669 120.9821 115.3453 109.4974 101.0935 110.7605 111.9686 111.1342 111.9624 111.6033 108.3121 101.554 111.5763 111.9996 111.3325 109.9604 102.1071 109.9865 111.7817 111.0546 111.6051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 19 19 15 15 15 20 20 16 16 16 17 17 17 25 25 25 11 11 25 25 35 35 36 36 11 11 21 21 22 22 10 10 10 21 21 21 22 22 22 9 9 13 13 9 9 12 12 1 1 10 10 2 2 10 10 3 3 13 13 4 4 12 12 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 18 18 18 15 15 19 19 19 16 16 20 20 20 11 11 11 11 11 11 17 17 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 13 16 26 27 28 12 16 29 30 31 14 15 32 33 34 9 23 24 9 23 24 6 8 6 8 6 7 6 7 12 13 12 13 12 13 7 23 24 7 23 24 7 23 24 1 15 1 15 2 14 2 14 4 16 4 16 3 16 3 16 5 15 5 15 5 14 5 14 -175.0613 4.5391 -72.2405 169.4759 50.6657 130.7505 -54.2476 52.2502 -70.9576 171.7348 109.2445 -73.3428 -62.4641 178.7411 60.1382 -81.5937 156.3991 40.1778 63.4401 -58.5671 -174.7884 -14.0944 166.7638 -157.6449 23.2133 -153.8389 25.328 -13.0762 166.0907 -90.3725 88.3255 146.0103 -35.2916 31.4715 -149.8304 -163.1682 -43.1738 75.3429 -39.6252 80.3691 -161.1141 73.6937 -166.312 -47.7952 3.9198 -177.3498 -174.8042 3.9262 -3.5561 176.8942 175.1719 -4.3778 -5.8222 179.0409 175.4175 0.2805 0.6741 -178.9585 -179.7647 0.6027 1.5239 -175.9279 -178.895 3.6533 3.6528 -178.9224 178.4685 -4.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 216 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 36 36 36 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= 11325 NPrTT= 56383 LenC2= 9824 LenP2D= 31270. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 1.77D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00272 0.00289 0.00454 0.00648 0.00779 0.00836 0.00904 0.01023 0.01255 0.01432 0.01515 0.01613 0.01817 0.01946 0.01977 0.02023 0.02054 0.02099 0.02162 0.02523 0.03372 0.04174 0.04258 0.05253 0.05373 0.05467 0.09081 0.09319 0.10098 0.10133 0.10267 0.10605 0.10653 0.10988 0.12702 0.12764 0.15677 0.15788 0.15892 0.15949 0.15985 0.16008 0.16019 0.16074 0.16137 0.16408 0.16835 0.17254 0.18090 0.18446 0.21905 0.22136 0.22278 0.23528 0.24581 0.24772 0.24924 0.25004 0.25023 0.25082 0.25130 0.25177 0.25920 0.26948 0.28380 0.30179 0.31855 0.32090 0.32205 0.32226 0.32576 0.33195 0.33958 0.34029 0.34114 0.34177 0.34216 0.34244 0.34344 0.34368 0.34493 0.34856 0.35565 0.37453 0.39348 0.39889 0.41111 0.42001 0.42640 0.43283 0.44377 0.45349 0.45493 0.46192 0.46567 0.46949 0.47780 0.49381 0.53149 0.66889 0.89537 RFO step: Lambda=-6.74154432D-08. 1 2 3 0.00175832 0.00000238 0.00000000 0.00000199 0.00000033 0.00000033 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 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 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 3.69345 3.71215 2.64021 2.80273 2.65282 2.80485 2.66613 2.81037 2.39799 2.76879 2.63938 1.92834 2.64118 1.92273 1.92059 2.86714 2.94954 2.08624 2.08366 2.69106 2.68833 2.08924 2.08424 2.67413 2.68013 2.68429 2.68294 2.08377 2.07878 2.09056 2.08728 2.08936 2.07882 2.08835 2.07946 2.08654 2.03150 2.00171 1.98187 2.11568 2.06236 2.09991 2.16531 2.03544 2.08056 1.94926 1.91443 1.93048 1.89770 1.88265 1.88785 2.12896 2.12394 2.02968 1.96491 1.90297 1.87570 1.91347 1.90757 1.89788 2.10278 2.04541 2.13487 2.10094 2.03197 2.15025 2.08989 2.12239 2.06717 2.10543 2.09076 2.08453 2.08235 2.10145 2.09934 2.14598 2.12936 2.00783 1.92966 1.83067 1.91682 1.93269 1.93284 1.91869 1.92747 1.91772 1.83643 1.93178 1.92988 1.91841 1.91683 1.84038 1.92085 1.92362 1.93090 1.92932 -2.12429 1.11157 -1.03037 -3.11441 1.10773 1.93564 -1.28176 1.02808 -1.10783 3.11099 1.85780 -1.29459 -1.08466 3.12627 1.04519 -1.64888 2.50679 0.45253 1.38326 -0.74425 -2.79852 -0.02852 3.11835 -3.05833 0.08854 -3.07495 0.06142 0.00012 3.13649 -1.57828 1.52459 2.59973 -0.58059 0.51877 -2.66155 -3.03560 -0.91404 1.16462 -0.92068 1.20087 -3.00365 1.12270 -3.03892 -0.96026 0.00381 3.12793 -3.10103 0.02309 0.01289 -3.13481 3.11785 -0.02985 -0.08962 3.12751 3.06890 0.00285 0.09561 -3.13728 -3.04010 0.01019 -0.08636 3.06602 -3.13487 0.01751 0.06195 -3.09054 3.12864 -0.02385 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00014 -0.00011 0.00005 -0.00003 0.00003 -0.00005 -0.00004 -0.00002 -0.00011 -0.00004 -0.00002 -0.00007 0.00011 -0.00003 0.00000 -0.00006 0.00004 0.00003 0.00000 0.00002 -0.00005 -0.00001 -0.00005 0.00005 -0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00031 -0.00005 0.00006 -0.00014 -0.00008 0.00016 0.00017 -0.00010 0.00001 -0.00013 0.00007 0.00007 0.00000 -0.00005 0.00003 0.00001 0.00008 -0.00009 0.00006 -0.00006 0.00008 -0.00001 -0.00011 0.00004 -0.00007 -0.00003 0.00010 -0.00002 -0.00002 0.00004 0.00008 -0.00008 0.00000 0.00001 0.00006 -0.00007 -0.00009 0.00006 0.00002 -0.00010 -0.00006 0.00016 -0.00020 0.00007 -0.00002 0.00005 0.00011 -0.00002 0.00006 -0.00005 0.00003 0.00006 -0.00012 0.00002 -0.00003 -0.00004 0.00003 0.00000 0.00003 0.00000 0.00008 0.00007 0.00092 0.00092 0.00091 -0.00027 -0.00022 -0.00077 -0.00085 -0.00086 0.00101 0.00081 -0.00043 -0.00039 -0.00039 0.00095 0.00096 0.00091 0.00038 0.00039 0.00033 0.00060 0.00051 0.00120 0.00111 -0.00021 -0.00012 0.00106 0.00115 -0.00010 -0.00010 -0.00007 -0.00007 -0.00020 -0.00020 -0.00027 -0.00031 -0.00033 -0.00025 -0.00030 -0.00032 -0.00024 -0.00029 -0.00031 0.00002 0.00005 0.00001 0.00005 0.00012 0.00001 0.00013 0.00002 -0.00003 -0.00008 -0.00006 -0.00011 -0.00013 -0.00012 -0.00002 -0.00002 -0.00022 -0.00003 -0.00024 -0.00005 0.00025 0.00006 0.00030 0.00011 0.00001 -0.00002 0.00001 0.00010 0.00004 -0.00004 -0.00006 -0.00001 0.00002 0.00008 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00002 0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00017 0.00017 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00005 0.00003 0.00009 -0.00003 -0.00006 0.00001 0.00012 -0.00012 -0.00001 0.00009 -0.00016 0.00021 -0.00005 -0.00011 0.00003 0.00007 -0.00006 -0.00003 -0.00007 0.00004 0.00003 0.00001 0.00004 -0.00002 0.00017 -0.00017 0.00004 -0.00009 0.00009 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00005 -0.00005 -0.00011 0.00013 -0.00003 -0.00007 0.00000 0.00014 0.00003 -0.00008 -0.00001 -0.00003 -0.00006 0.00003 0.00000 0.00002 0.00003 0.00057 0.00029 0.00009 0.00020 0.00028 -0.00157 -0.00107 -0.00033 -0.00033 -0.00039 0.00083 0.00049 -0.00032 -0.00027 -0.00029 0.00163 0.00175 0.00168 0.00174 0.00186 0.00179 0.00032 0.00045 0.00020 0.00033 -0.00007 -0.00019 0.00062 0.00050 -0.00016 -0.00037 -0.00011 -0.00032 -0.00020 -0.00041 0.00058 0.00040 0.00034 0.00056 0.00038 0.00032 0.00053 0.00035 0.00029 0.00007 -0.00035 0.00028 -0.00015 0.00007 0.00037 -0.00013 0.00017 0.00008 -0.00041 0.00049 -0.00001 -0.00003 0.00024 -0.00032 -0.00004 -0.00017 0.00016 -0.00045 -0.00012 -0.00002 -0.00036 0.00048 0.00014 0.00001 0.00000 0.00003 0.00009 -0.00010 -0.00014 -0.00001 -0.00003 0.00005 0.00004 -0.00006 -0.00001 -0.00009 -0.00002 0.00000 -0.00012 0.00015 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00005 -0.00034 -0.00021 0.00023 -0.00013 -0.00007 0.00015 0.00019 -0.00009 0.00000 -0.00017 0.00010 0.00017 -0.00003 -0.00011 0.00005 0.00013 -0.00004 -0.00010 0.00015 -0.00022 0.00029 -0.00007 -0.00022 0.00007 0.00001 -0.00009 0.00008 -0.00009 0.00002 0.00006 0.00009 -0.00005 -0.00002 0.00018 -0.00012 -0.00003 -0.00017 0.00015 0.00002 -0.00011 -0.00004 0.00015 -0.00011 0.00002 -0.00006 -0.00006 0.00024 -0.00005 -0.00002 -0.00005 0.00017 0.00009 -0.00020 0.00001 -0.00006 -0.00010 0.00007 -0.00001 0.00006 0.00004 0.00065 0.00035 0.00100 0.00112 0.00119 -0.00184 -0.00129 -0.00111 -0.00118 -0.00126 0.00183 0.00131 -0.00075 -0.00066 -0.00068 0.00258 0.00271 0.00259 0.00212 0.00225 0.00213 0.00092 0.00096 0.00140 0.00144 -0.00027 -0.00031 0.00168 0.00164 -0.00026 -0.00047 -0.00018 -0.00039 -0.00040 -0.00061 0.00031 0.00010 0.00000 0.00031 0.00009 0.00000 0.00029 0.00007 -0.00002 0.00009 -0.00029 0.00029 -0.00010 0.00019 0.00038 0.00000 0.00019 0.00005 -0.00049 0.00043 -0.00012 -0.00016 0.00012 -0.00034 -0.00006 -0.00039 0.00013 -0.00069 -0.00017 0.00023 -0.00030 0.00078 0.00025 3.69346 3.71215 2.64024 2.80282 2.65272 2.80471 2.66612 2.81034 2.39804 2.76883 2.63932 1.92834 2.64109 1.92271 1.92059 2.86702 2.94970 2.08622 2.08365 2.69104 2.68838 2.08924 2.08423 2.67415 2.68008 2.68432 2.68289 2.08378 2.07877 2.09057 2.08731 2.08934 2.07883 2.08833 2.07946 2.08649 2.03116 2.00150 1.98210 2.11556 2.06229 2.10006 2.16550 2.03535 2.08057 1.94909 1.91453 1.93064 1.89768 1.88254 1.88789 2.12910 2.12389 2.02959 1.96506 1.90275 1.87598 1.91340 1.90735 1.89794 2.10279 2.04532 2.13495 2.10085 2.03200 2.15032 2.08998 2.12235 2.06714 2.10561 2.09064 2.08450 2.08218 2.10160 2.09936 2.14587 2.12932 2.00798 1.92955 1.83069 1.91676 1.93263 1.93308 1.91864 1.92746 1.91767 1.83659 1.93188 1.92968 1.91842 1.91677 1.84028 1.92092 1.92361 1.93096 1.92935 -2.12364 1.11193 -1.02936 -3.11329 1.10892 1.93380 -1.28305 1.02698 -1.10901 3.10974 1.85964 -1.29328 -1.08542 3.12561 1.04451 -1.64630 2.50950 0.45511 1.38538 -0.74200 -2.79639 -0.02760 3.11930 -3.05693 0.08998 -3.07522 0.06111 0.00180 3.13813 -1.57854 1.52413 2.59955 -0.58097 0.51837 -2.66215 -3.03529 -0.91395 1.16462 -0.92037 1.20096 -3.00365 1.12299 -3.03886 -0.96029 0.00390 3.12764 -3.10074 0.02299 0.01308 -3.13443 3.11785 -0.02966 -0.08957 3.12702 3.06933 0.00273 0.09545 -3.13716 -3.04044 0.01013 -0.08675 3.06615 -3.13556 0.01734 0.06218 -3.09084 3.12943 -0.02360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.008899 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.322471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 14 15 18 18 18 19 19 19 20 20 20 12 13 14 18 15 19 16 20 17 11 17 25 17 35 36 10 11 21 22 12 13 23 24 15 14 16 16 26 27 28 29 30 31 32 33 34 1.9545 1.9644 1.3971 1.4831 1.4038 1.4843 1.4109 1.4872 1.269 1.4652 1.3967 1.0204 1.3977 1.0175 1.0163 1.5172 1.5608 1.104 1.1026 1.424 1.4226 1.1056 1.1029 1.4151 1.4183 1.4205 1.4198 1.1027 1.1 1.1063 1.1045 1.1056 1.1001 1.1051 1.1004 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 16 11 11 17 17 17 35 10 10 10 11 11 21 9 9 12 7 7 7 9 9 23 1 1 10 2 2 10 3 3 13 4 4 12 5 5 14 6 6 7 3 3 3 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 20 17 25 25 35 36 36 11 21 22 21 22 22 12 13 13 9 23 24 23 24 24 10 15 15 10 14 14 13 16 16 12 16 16 14 15 15 7 8 8 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.3965 114.6893 113.553 121.2197 118.1647 120.3157 124.063 116.6218 119.2075 111.6844 109.6886 110.6082 108.7304 107.8681 108.1657 121.9807 121.6925 116.2922 112.581 109.0322 107.4694 109.6335 109.2955 108.7404 120.4804 117.1934 122.319 120.3751 116.4236 123.2004 119.7418 121.604 118.44 120.6323 119.7915 119.435 119.3097 120.404 120.2834 122.9558 122.0033 115.0402 110.5612 104.8894 109.8258 110.735 110.7438 109.9328 110.436 109.8775 105.2196 110.683 110.5739 109.9167 109.8261 105.4459 110.0565 110.2154 110.6327 110.5418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 14 19 19 15 15 15 20 20 16 16 16 17 17 17 25 25 25 11 11 25 25 35 35 36 36 11 11 21 21 22 22 10 10 10 21 21 21 22 22 22 9 9 13 13 9 9 12 12 1 1 10 10 2 2 10 10 3 3 13 13 4 4 12 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 14 14 18 18 18 15 15 19 19 19 16 16 20 20 20 11 11 11 11 11 11 17 17 17 17 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 13 16 26 27 28 12 16 29 30 31 14 15 32 33 34 9 23 24 9 23 24 6 8 6 8 6 7 6 7 12 13 12 13 12 13 7 23 24 7 23 24 7 23 24 1 15 1 15 2 14 2 14 4 16 4 16 3 16 3 16 5 15 5 15 5 14 5 -121.713 63.6884 -59.0356 -178.4423 63.4684 110.9042 -73.4394 58.9047 -63.4742 178.2468 106.4442 -74.1744 -62.1466 179.1218 59.8851 -94.4739 143.6287 25.9278 79.2551 -42.6424 -160.3432 -1.6343 178.6681 -175.2295 5.0729 -176.1817 3.5191 0.0069 179.7077 -90.4286 87.3528 148.9534 -33.2652 29.7232 -152.4954 -173.9271 -52.3709 66.7277 -52.7512 68.805 -172.0964 64.3263 -174.1175 -55.019 0.2183 179.2173 -177.6762 1.3228 0.7384 -179.6113 178.6394 -1.7102 -5.135 179.1933 175.8349 0.1632 5.4782 -179.753 -174.1849 0.5838 -4.9479 175.6699 -179.6146 1.0033 3.5495 -177.0752 179.2581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.94739999999985 AuxInfo=1/0/N:18,19,20,9,11,10,13,12,14,15,16,17,2,1,8,7,6,3,4,5/E:(1,2)(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:36BrBrOOOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s7s8;s3;s4;s5;s9;s9;s11;s11;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.748796 0.000000 6.064421 2.893765 0.000000 2.959957 6.073776 4.918209 0.000000 5.280222 5.275863 2.919835 2.872394 0.000000 4.299327 6.216753 8.158959 7.087716 8.719435 0.000000 4.856805 4.307890 6.646068 7.025665 7.891478 2.327550 0.000000 6.296586 6.367646 8.871445 8.887374 10.060559 2.299335 2.398401 0.000000 3.169215 3.156787 4.846137 4.891173 5.729529 3.442793 2.515218 4.382227 0.000000 2.883639 2.884090 3.640034 3.667409 4.230744 4.707599 3.804756 5.850370 1.500126 0.000000 3.685626 3.634196 5.505898 5.599151 6.478669 2.808335 1.483368 3.743076 1.542187 2.499105 0.000000 1.897050 4.186556 4.169593 2.365667 3.720177 5.086813 4.737713 6.651637 2.529314 1.407279 3.345682 0.000000 4.180922 1.904002 2.327681 4.170414 3.712542 5.861674 4.509095 6.681510 2.522708 1.403938 3.320667 2.416454 0.000000 4.711887 2.855770 1.360294 3.717055 2.425567 7.107467 5.864235 8.070961 3.831951 2.459423 4.588858 2.816511 1.415597 0.000000 2.849503 4.701165 3.727313 1.374489 2.436877 6.464938 6.030393 8.034597 3.823666 2.446424 4.592769 1.407141 2.798650 2.437738 0.000000 4.180032 4.182044 2.478978 2.447496 1.390666 7.370268 6.524353 8.672874 4.339547 2.840294 5.121429 2.445653 2.441222 1.412985 1.411538 0.000000 4.966995 5.576792 7.835610 7.539472 8.804504 1.219686 1.418374 1.419948 3.243582 4.645553 2.479920 5.342216 5.590279 6.932854 6.720252 7.425634 0.000000 6.979439 4.316723 1.454903 5.252099 2.623952 9.469334 8.030685 10.288628 6.196160 4.880423 6.829047 5.121804 3.681189 2.427602 4.321856 2.917923 9.211648 0.000000 4.065500 6.887641 5.350861 1.457391 2.907877 8.076555 7.955238 9.927098 6.016872 4.739305 6.488598 3.527078 5.038902 4.343708 2.403345 3.008105 8.538057 5.372131 0.000000 5.723747 6.123491 3.829756 3.161011 1.460173 9.409232 8.755634 10.775800 6.402947 4.962324 7.381149 4.347552 4.567494 3.383591 3.082252 2.371299 9.556400 3.447550 3.379522 0.000000 4.172403 2.735563 4.873051 5.704112 6.190689 3.927204 2.656299 4.295745 1.110901 2.162384 2.201007 3.387415 2.703627 4.078706 4.554666 4.832192 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3.465120 5.055899 4.448050 2.431949 3.136560 8.200877 5.618794 0.000000 5.819950 6.173857 3.692907 3.150260 1.487184 9.475105 8.888167 11.011946 6.536386 5.059947 7.501811 4.415034 4.606522 3.411954 3.140983 2.424684 9.714559 4.087460 3.732077 0.000000 4.242798 2.749562 5.001783 5.825386 6.259242 4.257155 2.711334 4.656754 1.103988 2.156246 2.182119 3.417369 2.718998 4.112785 4.605904 4.875891 3.741559 6.169222 6.833220 6.920703 0.000000 2.744502 4.256628 5.830923 5.041121 6.282825 3.205848 2.785969 4.364155 1.102628 2.166891 2.169814 2.726195 3.432690 4.634972 4.121036 4.895796 3.223123 6.940944 6.060639 6.857190 1.787064 0.000000 4.537535 3.211984 5.177584 5.955693 6.303798 3.799468 2.103696 4.414995 2.195024 2.737508 1.105579 3.745037 3.122239 4.303519 4.772089 5.003755 3.321150 5.804816 6.440358 7.406590 2.572884 3.084712 0.000000 3.262944 4.620501 6.114240 5.348187 6.497506 2.447390 2.081691 3.941188 2.188686 2.844511 1.102930 3.260262 3.869181 4.945687 4.464559 5.184632 2.573854 6.780709 5.804837 7.492199 3.087109 2.460942 1.795073 0.000000 5.694016 4.388885 7.047478 7.804300 8.401945 3.248069 1.020435 2.534555 2.980917 4.308079 2.144635 5.400378 4.871300 6.247817 6.668150 7.027967 2.104964 7.883678 8.490465 9.319657 2.793521 3.396700 2.417084 2.981219 0.000000 6.933933 4.917269 2.136439 4.920084 2.326088 9.468131 8.306391 10.647383 6.493312 5.109151 6.934728 5.119225 4.039565 2.740509 4.186719 2.857880 9.418412 1.102682 4.941747 3.431216 6.747831 7.275799 6.344155 7.081128 8.534679 0.000000 8.032700 4.490509 2.061130 6.399894 3.831594 10.087540 8.559397 10.908725 6.883462 5.692534 7.340285 6.103620 4.355696 3.324723 5.443045 4.060192 9.814012 1.100044 6.627250 4.665716 6.856200 7.787291 6.623950 7.731546 8.572499 1.812434 0.000000 7.006286 3.872335 2.129914 5.720062 3.662154 8.730145 7.278640 9.626262 5.871069 4.747779 6.027301 5.171770 3.558018 2.762889 4.680691 3.514821 8.496503 1.106279 5.780902 4.924278 6.019357 6.825093 5.228176 6.310238 7.375147 1.817662 1.806575 0.000000 4.782925 6.843089 4.975376 2.137264 2.514167 8.266894 8.167207 10.163952 6.348833 4.990834 6.728975 3.937928 5.026791 4.168214 2.714387 2.887419 8.770554 4.882289 1.104542 3.287332 7.145501 6.625480 6.638422 6.277934 8.833617 4.085008 5.847050 5.082786 0.000000 3.602181 6.933611 5.825314 2.131063 3.872225 6.873224 7.164483 8.936891 5.664514 4.593213 5.821845 3.401275 5.089670 4.710871 2.740268 3.588910 7.543436 5.928269 1.105640 4.681264 6.635078 5.775701 5.915822 5.138018 7.964839 5.359759 6.993001 5.886976 1.817999 0.000000 4.433461 7.994102 6.428084 2.066506 3.891591 8.248023 8.620688 10.354651 6.828142 5.642959 7.277891 4.312835 6.059143 5.434529 3.320692 4.065842 8.968402 6.565362 1.100063 4.152615 7.726613 6.813361 7.443866 6.668524 9.409719 5.808916 7.529994 6.795179 1.812219 1.805889 0.000000 6.155965 5.789237 3.374045 3.859953 2.132560 9.631754 8.865361 10.992742 6.445205 5.033877 7.545343 4.634767 4.436782 3.305459 3.570732 2.716882 9.758169 4.028565 4.669646 1.105106 6.659516 6.793767 7.445058 7.688290 9.199334 3.611721 4.438715 4.973277 4.290297 5.554248 5.142784 0.000000 6.770449 7.047824 4.327790 3.909404 2.072270 10.462415 9.884002 12.033404 7.579866 6.085141 8.474333 5.418981 5.560057 4.271115 4.080774 3.321950 10.721447 4.408062 4.168922 1.100404 7.970934 7.925953 8.316753 8.428995 10.314121 3.578828 4.853883 5.284088 3.540099 5.168706 4.439425 1.809025 0.000000 5.232673 6.603706 4.471585 2.517539 2.134746 9.136175 8.805343 10.805268 6.429543 5.017147 7.444646 4.133237 4.872577 3.890457 2.887794 2.702853 9.495019 4.997341 3.277242 1.104147 6.911037 6.577610 7.504393 7.334837 9.324950 4.362939 5.668417 5.734940 3.136026 4.288550 3.511809 1.816683 1.811823 0.000000 6.964274 6.700774 9.367526 9.548170 10.537540 3.263180 2.594125 1.017467 4.878691 6.335687 4.057823 7.215939 7.111197 8.494753 8.577089 9.144180 2.140485 10.217220 10.216644 11.394713 4.769614 4.843602 4.566764 4.482159 2.353111 10.828384 10.923890 9.690533 10.709180 9.588246 11.030489 11.304029 12.415819 11.269254 0.000000 6.598917 7.769334 10.151678 9.459965 10.888872 2.531126 3.271165 1.016331 5.328467 6.743297 4.544587 7.319438 7.775607 9.103343 8.702306 9.507969 2.063828 11.006800 10.077306 11.686982 5.505484 4.980564 5.299010 4.586390 3.544840 11.477366 11.820363 10.515187 10.718787 9.382904 10.764477 11.706489 12.709895 11.406028 1.754247 0.000000 0.2477047 0.1630033 0.1034368 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11325 NPrTT= 56383 LenC2= 9800 LenP2D= 31062. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 1.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -902.543037173688 -902.500354313679 0.042682860009 -902.763117181210 -0.262762867531 -902.763613203128 -0.000496021918 -902.853863231905 -0.090250028777 -902.871244378642 -0.017381146738 -902.871964911485 -0.000720532843 -902.872087753217 -0.000122841731 -902.872091886973 -0.000004133756 -902.872093528526 -0.000001641553 -902.872093625450 -0.000000096924 -902.872093640658 -0.000000015208 -902.872093641776 -0.000000001118 -902.872093641902 -0.000000000126 -902.872093641897 0.000000000005 -902.872093641926 -0.000000000029 -902.872093642 16 8.819156035232e+02 -5.163162670419e+03 1.847130779246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675778. IVT= 185698 IEndB= 185698 NGot= 402653184 MDV= 24466227 LenX= 24466227 LenY= 24411030 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.39498790e+00 1.00791639e+00 2.88992341e-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 35 35 8 8 8 8 7 7 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 0.010752830 -0.017476155 -0.002548295 0.006050807 0.018554798 -0.000609871 -0.005120217 0.008593575 0.000291114 -0.006362577 -0.004220117 -0.008613884 -0.005109020 -0.004068907 0.006123595 -0.009857817 -0.064251266 -0.001233264 0.000328455 -0.012523323 -0.007082555 -0.006127086 -0.001403540 0.006832980 0.009308280 -0.002952982 -0.015778026 0.008948892 0.000715898 -0.006383738 0.007961349 0.001577562 0.013495200 -0.010015487 0.011614808 0.001069759 -0.006441766 -0.015664275 -0.000848521 0.015108839 -0.001915267 -0.000752589 0.011287364 0.003263941 -0.004945534 0.014014408 0.004970855 0.003494626 0.011887024 0.061455957 0.002004791 -0.000497600 0.014353472 0.006064244 -0.003072739 -0.012024973 -0.001920474 -0.008435275 -0.003553385 0.006493368 -0.002200987 0.001343903 0.007334798 -0.002927718 0.001332438 0.007663264 0.001364332 -0.002884384 -0.004930043 0.001704138 0.009566855 -0.004252672 0.003222761 0.003770060 0.000394090 -0.008006507 0.000282192 -0.002005184 -0.007926353 0.001662776 0.001094766 -0.003956174 0.000736642 0.002250585 -0.003186283 0.000892779 0.003076923 0.000915717 -0.001709328 0.007940476 -0.004568375 -0.004004518 0.007039505 -0.001048590 0.004381914 -0.007917928 -0.007044723 -0.002614745 -0.006551393 -0.000140978 -0.004901565 -0.004482212 -0.000995024 0.014019729 0.002667927 0.000186100 -0.006921424 -0.004475826 0.064251266 0.011008000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.894858699332 -902.894879461970 -0.000020762638 -902.894879015082 0.000000446888 -902.894879632170 -0.000000617089 -902.894879646685 -0.000000014514 -902.894879654961 -0.000000008276 -902.894879655290 -0.000000000329 -902.894879655330 -0.000000000040 -902.894879655344 -0.000000000015 -902.894879655 9 8.810136962712e+02 -5.118657466526e+03 1.825614200242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675778. IVT= 185698 IEndB= 185698 NGot= 402653184 MDV= 24466227 LenX= 24466227 LenY= 24411030 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.21500 0.79055 1.22100 1.07940 1.34990 0.37709 0.28577 0.54154 0.03705 0.01958 0.02427 1.21335 0.78622 1.32899 0.97374 1.35051 0.47720 0.21620 0.55131 0.03925 0.01527 0.02493 1.13232 0.85941 0.94250 0.90917 1.18360 1.14992 1.09626 0.33073 0.33641 0.33100 1.13233 0.85940 0.94055 0.91976 1.30564 1.05521 1.06711 0.42444 0.26712 0.31288 1.13232 0.85943 0.93825 0.92285 0.98464 1.33655 1.10600 0.21247 0.44612 0.36182 1.13250 0.85924 0.96999 0.85544 1.28014 1.02022 1.08605 0.45158 0.22832 0.41236 1.15911 0.83129 0.82044 0.68313 0.95359 0.96367 1.20693 0.13577 0.12146 0.49741 1.15908 0.83139 0.81964 0.71891 0.95956 0.97834 1.21405 0.21500 0.19279 0.56233 1.17425 0.81409 0.72286 0.69305 0.83994 0.95678 0.88576 0.06933 0.35247 0.13360 1.17437 0.81389 0.75237 0.37938 0.91422 0.88165 0.79144 -0.10479 -0.60609 0.14824 1.17433 0.81426 0.73209 0.63516 0.76559 0.97158 0.89251 0.03331 0.23027 0.12136 1.17446 0.81379 0.72516 0.87149 0.86125 0.82848 0.84996 0.20781 0.14053 0.30569 1.17447 0.81379 0.72729 0.86121 0.90164 0.77369 0.85979 0.30050 0.03584 0.30950 1.17437 0.81389 0.76274 0.31727 0.87365 0.83555 0.84453 -0.17737 -0.04888 0.17742 1.17437 0.81388 0.76194 0.31005 0.91031 0.79516 0.84874 -0.22214 -0.02613 0.17862 1.17436 0.81388 0.75704 0.37353 0.77072 0.92958 0.85585 0.01731 0.01703 0.22280 1.17453 0.81453 0.79503 0.11886 0.84552 0.86415 0.77327 0.11221 0.06666 0.15820 1.17438 0.81429 0.74860 0.69849 0.89494 0.97879 0.75096 0.16334 0.19638 0.10022 1.17438 0.81429 0.74775 0.69999 0.95153 0.94354 0.72862 0.18739 0.18530 0.08914 1.17439 0.81429 0.74784 0.69897 0.88566 0.95279 0.78343 0.16141 0.18620 0.11665 0.51101 0.24663 0.50857 0.21604 0.51497 0.24331 0.50734 0.21835 0.49933 0.21217 0.50839 0.22957 0.51369 0.25203 0.51292 0.26308 0.51004 0.23988 0.51249 0.25222 0.51362 0.25167 0.51205 0.25205 0.51396 0.25730 0.50924 0.23292 0.49476 0.20585 0.48809 0.17183 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 Br Br O O O O N N 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 0.058862 0.023032 -0.271307 -0.284439 -0.300448 -0.295828 -0.372806 -0.651111 -0.642124 0.855306 -0.370453 -0.778623 -0.757735 0.426830 0.455200 0.067904 0.277052 -0.520390 -0.521924 -0.521620 0.242352 0.275386 0.241718 0.274309 0.288501 0.262040 0.234283 0.223997 0.250087 0.235294 0.234717 0.235893 0.228746 0.257832 0.299390 0.340075 0.00000 -4.43890711e-01 1.18930687e+00 5.47186406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1283 3.0229 1.3908 3.5136 -101.9263 -136.6334 -135.2330 25.2076 -7.6477 0.6700 22.6712 -12.0358 -10.6354 25.2076 -7.6477 0.6700 75.9104 -0.0955 15.6106 -18.5961 94.2458 -21.4241 -34.4901 -3.1706 31.3750 -2.3718 -5267.9584 -2991.8726 -481.1953 516.7469 -60.8268 65.7941 -24.9824 37.1231 -1.3049 -1592.0661 -1341.0905 -585.3220 57.1416 -79.9500 -22.2147 0 -902.8948797 6.776E-9 1.629E-5 16.8555172,-8.9483354,-7.9071817,18.7412102,-5.6858535,0.4981082 C01 [X(C12H16Br2N2O4)] -0.4438907 1.1893069 0.5471864 @ -0.000010065 0.000001774 0.000010248 0.000008704 -0.000010669 -0.000001281 0.000017954 0.000016138 -0.000022808 -0.000003201 0.000016402 0.000016848 0.000009991 0.000038545 -0.000011081 -0.000004582 -0.000007136 -0.000000259 0.000034883 -0.000008228 -0.000013829 -0.000015825 0.000003613 0.000031948 -0.000067932 -0.000014327 -0.000020840 0.000045019 -0.000011574 0.000001814 0.000026684 -0.000016330 0.000036174 0.000010185 -0.000000412 -0.000003501 -0.000004374 0.000021721 -0.000000171 -0.000026384 0.000005387 0.000012637 -0.000025174 -0.000014917 -0.000009059 0.000005653 -0.000044919 0.000001849 -0.000006706 0.000001733 -0.000005488 -0.000007854 -0.000016891 0.000036020 0.000016454 0.000020191 -0.000007529 0.000001540 -0.000021077 -0.000003166 0.000011349 -0.000010742 -0.000005044 0.000012404 -0.000000150 0.000001786 0.000005096 0.000008145 -0.000009468 -0.000017707 -0.000002423 -0.000002994 -0.000012497 -0.000006004 0.000001970 -0.000001112 0.000015838 -0.000014990 0.000008807 0.000007482 -0.000007577 0.000013052 0.000020140 -0.000011750 -0.000014223 0.000009128 -0.000001944 -0.000001173 0.000001681 -0.000006939 -0.000018034 0.000006806 0.000010024 -0.000001389 0.000004934 0.000005632 0.000000892 0.000008363 0.000004260 -0.000006857 0.000013589 0.000002858 0.000016835 -0.000017082 0.000002684 -0.000000413 -0.000018728 -0.000017031 395.94739999999985 AuxInfo=1/0/N:18,19,20,9,11,10,13,12,14,15,16,17,2,1,8,7,6,3,4,5/E:(1,2)(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:36BrBrOOOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s7s8;s3;s4;s5;s9;s9;s11;s11;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000257461 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H16Br2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.94739999999985 0 1 AuxInfo=1/0/N:18,19,20,9,11,10,13,12,14,15,16,17,2,1,8,7,6,3,4,5/E:(1,2)(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:36BrBrOOOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s7s8;s3;s4;s5;s9;s9;s11;s11;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5387.inp" -scrdir="/scratch/" chk=000257461-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 000257461 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 79 79 16 16 16 16 14 14 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 78.9183361 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000108 0.000024 0.055590 0.013582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.818090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.1346857823 234 534 234 74 74 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 36 36 36 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 0 395.94739999999985 AuxInfo=1/0/N:18,19,20,9,11,10,13,12,14,15,16,17,2,1,8,7,6,3,4,5/E:(1,2)(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:36BrBrOOOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s7s8;s3;s4;s5;s9;s9;s11;s11;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.886185 0.000000 6.179655 3.038269 0.000000 3.072502 6.177698 4.899814 0.000000 5.338517 5.325360 2.845490 2.832261 0.000000 4.201166 6.522346 8.365170 7.037856 8.664032 0.000000 4.828373 4.595377 6.950401 7.098681 7.969750 2.342928 0.000000 6.235185 6.809706 9.274597 8.954006 10.177478 2.333140 2.357256 0.000000 3.243470 3.238327 4.999608 5.020476 5.802301 3.626209 2.517785 4.557575 0.000000 2.944750 2.951063 3.757111 3.764168 4.285136 4.777941 3.849064 5.994769 1.517223 0.000000 3.818266 3.760641 5.696157 5.742182 6.534984 2.852843 1.465181 3.727704 1.560831 2.547191 0.000000 1.954492 4.255668 4.225849 2.448987 3.742057 5.061333 4.751154 6.708889 2.572650 1.424047 3.420658 0.000000 4.246479 1.964386 2.435052 4.214553 3.728547 5.983772 4.651573 6.932804 2.567809 1.422602 3.388177 2.417933 0.000000 4.784853 2.889612 1.397137 3.742014 2.443429 7.165945 5.990838 8.284231 3.888029 2.498968 4.648636 2.831646 1.418263 0.000000 2.889709 4.775263 3.749295 1.403812 2.456358 6.392113 6.061082 8.086749 3.881932 2.486991 4.662257 1.415090 2.812011 2.463208 0.000000 4.229173 4.226540 2.459624 2.442719 1.410855 7.332071 6.587964 8.787445 4.391497 2.874342 5.167158 2.448029 2.438863 1.420468 1.419753 0.000000 4.923396 5.927769 8.143152 7.585849 8.859726 1.268959 1.396697 1.397650 3.398196 4.749847 2.493776 5.374267 5.773027 7.073409 6.737304 7.482320 0.000000 7.022135 4.047433 1.483142 5.423315 3.015722 9.162730 7.770445 10.126965 6.060821 4.802938 6.479960 5.119579 3.552389 2.448300 4.447580 3.106249 8.971708 0.000000 3.919612 6.965979 5.477095 1.484262 3.144965 7.582719 7.742841 9.596395 5.950040 4.711921 6.356237 3.465120 5.055899 4.448051 2.431949 3.136560 8.200876 5.618794 0.000000 5.819950 6.173857 3.692907 3.150260 1.487183 9.475105 8.888167 11.011945 6.536386 5.059948 7.501810 4.415033 4.606522 3.411953 3.140983 2.424684 9.714558 4.087460 3.732077 0.000000 4.242798 2.749562 5.001783 5.825386 6.259243 4.257155 2.711334 4.656753 1.103988 2.156246 2.182118 3.417369 2.718999 4.112786 4.605905 4.875891 3.741559 6.169223 6.833220 6.920703 0.000000 2.744502 4.256627 5.830923 5.041121 6.282825 3.205849 2.785969 4.364155 1.102628 2.166891 2.169814 2.726195 3.432690 4.634972 4.121036 4.895795 3.223123 6.940944 6.060639 6.857190 1.787064 0.000000 4.537535 3.211984 5.177585 5.955693 6.303798 3.799468 2.103697 4.414994 2.195024 2.737508 1.105579 3.745037 3.122239 4.303519 4.772089 5.003755 3.321149 5.804817 6.440358 7.406589 2.572885 3.084712 0.000000 3.262945 4.620501 6.114240 5.348187 6.497507 2.447390 2.081691 3.941187 2.188686 2.844511 1.102930 3.260263 3.869182 4.945688 4.464559 5.184633 2.573853 6.780709 5.804838 7.492199 3.087109 2.460942 1.795073 0.000000 5.694016 4.388886 7.047479 7.804299 8.401945 3.248069 1.020435 2.534554 2.980917 4.308078 2.144635 5.400378 4.871300 6.247818 6.668150 7.027968 2.104963 7.883679 8.490465 9.319657 2.793521 3.396700 2.417084 2.981219 0.000000 6.933933 4.917269 2.136439 4.920084 2.326088 9.468131 8.306391 10.647383 6.493311 5.109151 6.934727 5.119225 4.039564 2.740508 4.186719 2.857880 9.418411 1.102681 4.941747 3.431216 6.747831 7.275799 6.344154 7.081128 8.534679 0.000000 8.032699 4.490509 2.061130 6.399894 3.831594 10.087540 8.559397 10.908724 6.883461 5.692534 7.340284 6.103619 4.355695 3.324722 5.443045 4.060191 9.814011 1.100043 6.627250 4.665715 6.856200 7.787290 6.623950 7.731546 8.572499 1.812434 0.000000 7.006287 3.872336 2.129915 5.720062 3.662154 8.730146 7.278640 9.626262 5.871069 4.747780 6.027301 5.171770 3.558019 2.762890 4.680692 3.514821 8.496503 1.106279 5.780903 4.924279 6.019358 6.825094 5.228177 6.310239 7.375148 1.817662 1.806574 0.000000 4.782925 6.843089 4.975376 2.137263 2.514167 8.266894 8.167207 10.163951 6.348833 4.990834 6.728975 3.937927 5.026791 4.168213 2.714386 2.887418 8.770553 4.882289 1.104542 3.287331 7.145501 6.625480 6.638421 6.277934 8.833617 4.085008 5.847049 5.082786 0.000000 3.602181 6.933611 5.825314 2.131062 3.872225 6.873223 7.164482 8.936890 5.664514 4.593213 5.821845 3.401275 5.089670 4.710871 2.740267 3.588910 7.543435 5.928269 1.105640 4.681263 6.635078 5.775700 5.915821 5.138018 7.964839 5.359758 6.993000 5.886976 1.817999 0.000000 4.433461 7.994102 6.428084 2.066506 3.891591 8.248024 8.620688 10.354651 6.828142 5.642960 7.277892 4.312836 6.059144 5.434530 3.320692 4.065842 8.968402 6.565362 1.100063 4.152615 7.726614 6.813362 7.443866 6.668524 9.409719 5.808916 7.529994 6.795180 1.812219 1.805889 0.000000 6.155965 5.789236 3.374045 3.859954 2.132559 9.631755 8.865361 10.992742 6.445205 5.033877 7.545343 4.634767 4.436783 3.305459 3.570733 2.716882 9.758169 4.028565 4.669646 1.105106 6.659517 6.793767 7.445058 7.688291 9.199335 3.611721 4.438715 4.973277 4.290296 5.554247 5.142784 0.000000 6.770449 7.047824 4.327790 3.909404 2.072269 10.462415 9.884002 12.033404 7.579866 6.085141 8.474332 5.418981 5.560057 4.271115 4.080774 3.321949 10.721446 4.408062 4.168922 1.100405 7.970934 7.925953 8.316753 8.428995 10.314122 3.578828 4.853883 5.284088 3.540098 5.168706 4.439425 1.809025 0.000000 5.232673 6.603706 4.471585 2.517540 2.134746 9.136175 8.805344 10.805268 6.429543 5.017148 7.444646 4.133237 4.872578 3.890456 2.887794 2.702852 9.495018 4.997340 3.277241 1.104147 6.911037 6.577610 7.504393 7.334838 9.324950 4.362939 5.668416 5.734940 3.136025 4.288550 3.511809 1.816683 1.811822 0.000000 6.964274 6.700774 9.367527 9.548170 10.537541 3.263181 2.594125 1.017468 4.878691 6.335687 4.057823 7.215939 7.111197 8.494753 8.577089 9.144180 2.140485 10.217220 10.216644 11.394713 4.769614 4.843602 4.566764 4.482159 2.353111 10.828384 10.923890 9.690534 10.709180 9.588246 11.030490 11.304029 12.415819 11.269254 0.000000 6.598918 7.769334 10.151679 9.459965 10.888872 2.531126 3.271165 1.016331 5.328467 6.743297 4.544588 7.319438 7.775607 9.103343 8.702306 9.507969 2.063829 11.006801 10.077306 11.686982 5.505484 4.980564 5.299010 4.586390 3.544840 11.477366 11.820362 10.515188 10.718787 9.382904 10.764477 11.706490 12.709895 11.406029 1.754247 0.000000 C12H16Br2N2O4 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 0 395.94739999999985 AuxInfo=1/0/N:18,19,20,9,11,10,13,12,14,15,16,17,2,1,8,7,6,3,4,5/E:(1,2)(7,8)(9,10)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1/rA:36BrBrOOOO1NNCC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s7s9;s1s10;s2s10;s3s13;s4s12;s5s14s15;s6s7s8;s3;s4;s5;s9;s9;s11;s11;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2477047 0.1630033 0.1034368 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= 11325 NPrTT= 56383 LenC2= 9800 LenP2D= 31062. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 234 RedAO= T EigKep= 1.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -902.573634431049 -901.993495241792 0.580139189256 -902.558352597198 -0.564857355406 -902.871073692873 -0.312721095675 -902.876210453808 -0.005136760935 -902.894176226743 -0.017965772935 -902.894671660727 -0.000495433984 -902.894777275836 -0.000105615110 -902.894805633925 -0.000028358089 -902.894829877090 -0.000024243164 -902.894840383770 -0.000010506681 -902.894842406495 -0.000002022724 -902.894842626065 -0.000000219570 -902.894842646567 -0.000000020503 -902.894842650514 -0.000000003947 -902.894842650723 -0.000000000208 -902.894842650791 -0.000000000068 -902.894842650774 0.000000000017 -902.894842651 18 8.810138453810e+02 -5.118657668282e+03 1.825614294468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676162. IVT= 186082 IEndB= 186082 NGot= 402653184 MDV= 24465843 LenX= 24465843 LenY= 24410646 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652586 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500953. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.39D+02 6.69D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.58D+02 1.92D+00. 108 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.36D-01 1.06D-01. 108 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 5.81D-04 1.97D-03. 82 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 8.72D-08 2.41D-05. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 7.44D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.71D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.503 -1.453 240.291 -13.056 -1.888 106.702 393.152 -10.784 458.050 -31.913 -5.346 168.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2953.500S 2018-02-23T04:11:57.000+01:00 -18.79525 -18.79003 -18.78999 -18.71530 -14.01731 -14.01177 -10.01940 -9.98143 -9.97903 -9.97661 -9.96871 -9.96622 -9.94811 -9.94611 -9.94375 -9.94368 -9.93140 -9.90338 -0.98254 -0.96646 -0.95270 -0.94479 -0.84159 -0.81480 -0.80869 -0.76511 -0.74129 -0.71544 -0.68319 -0.66902 -0.64959 -0.62322 -0.61889 -0.58868 -0.54464 -0.54188 -0.52966 -0.50776 -0.48249 -0.47691 -0.47597 -0.45346 -0.44313 -0.42860 -0.41950 -0.40855 -0.40357 -0.39782 -0.39562 -0.39133 -0.38686 -0.38050 -0.37810 -0.35698 -0.35100 -0.34670 -0.33875 -0.33115 -0.31519 -0.31384 -0.30958 -0.29954 -0.28045 -0.26479 -0.26010 -0.25225 -0.23997 -0.23707 -0.22728 -0.21865 -0.21536 -0.20509 -0.20174 -0.19975 -0.06646 -0.05431 -0.05022 -0.03004 0.01303 0.01734 0.02558 0.03445 0.04359 0.05035 0.05061 0.05441 0.06063 0.06211 0.07016 0.07781 0.10399 0.10649 0.11376 0.12360 0.12645 0.13131 0.14142 0.14388 0.15229 0.15368 0.15802 0.16392 0.16432 0.17060 0.17683 0.18036 0.18361 0.18528 0.19636 0.19996 0.20746 0.21600 0.21869 0.22890 0.23324 0.24444 0.25640 0.25966 0.26611 0.27071 0.27976 0.28460 0.29877 0.30062 0.30673 0.31191 0.31612 0.32116 0.32502 0.34008 0.34704 0.35604 0.36906 0.37553 0.38436 0.38929 0.39474 0.39803 0.40219 0.40730 0.41953 0.42376 0.43176 0.43859 0.45085 0.45437 0.46742 0.47515 0.48216 0.49276 0.49402 0.50137 0.50583 0.51387 0.52949 0.54169 0.54862 0.56348 0.57417 0.59674 0.61091 0.62112 0.63610 0.66723 0.70150 0.72709 0.73698 0.74835 0.77026 0.79267 0.81495 0.81749 0.82411 0.85240 0.85974 0.87480 0.88108 0.89004 0.90338 0.91015 0.92051 0.92440 0.92889 0.94973 0.95540 0.97096 0.99456 1.02939 1.03241 1.05091 1.06364 1.06780 1.07689 1.07938 1.10071 1.10457 1.11866 1.12280 1.13353 1.14801 1.15616 1.16876 1.17434 1.18858 1.19975 1.21855 1.26166 1.31494 1.36716 1.48643 1.69140 1.71661 1.73840 1.77735 7.95195 8.35620 22.26555 22.37699 22.51837 22.52191 22.52531 22.55185 22.55790 22.58921 22.66433 22.67450 22.68448 22.80724 31.44564 31.48083 41.53800 41.55092 41.56563 41.57295 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 Br Br O O O O N N 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 0.058834 0.023010 -0.271317 -0.284446 -0.300450 -0.295819 -0.372759 -0.651112 -0.642125 0.855211 -0.370506 -0.778592 -0.757654 0.426866 0.455227 0.067910 0.277021 -0.520391 -0.521910 -0.521647 0.242350 0.275397 0.241734 0.274321 0.288497 0.262046 0.234284 0.223992 0.250075 0.235293 0.234712 0.235902 0.228752 0.257828 0.299391 0.340075 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 Br O O O O N N C C C C C C C C C C C C 0.058834 0.023010 -0.271317 -0.284446 -0.300450 -0.295819 -0.084262 -0.011646 -0.124378 0.855211 0.145549 -0.778592 -0.757654 0.426866 0.455227 0.067910 0.277021 0.199931 0.198170 0.200835 0.00000 -4.78459607e-01 1.18089342e+00 5.36549647e-01 2.54503058e+02 -1.45293190e+00 2.40291265e+02 -1.30556873e+01 -1.88756798e+00 1.06701777e+02 -7.3573 -5.1864 -0.9903 -0.0003 0.0002 0.0003 17.0301 23.0831 30.6597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8231 23.0239 30.5850 37.6657 49.6798 59.7212 63.4479 71.9392 79.4201 87.5666 105.5239 139.0864 150.2896 152.4900 159.9317 172.9700 186.1395 218.9463 231.6756 237.0173 257.8859 273.9303 278.6657 295.8260 304.9857 322.4449 353.0295 383.4327 413.7398 424.2571 459.4359 469.3195 514.1450 535.4215 584.4984 597.3714 622.8568 664.8937 683.1261 709.3181 715.5064 780.2301 799.7122 825.8578 873.7093 887.0386 909.9528 951.8090 1005.5366 1018.9400 1032.7155 1039.3853 1077.6377 1107.3256 1110.0364 1111.2756 1134.4425 1140.8760 1152.8818 1156.9784 1162.3450 1197.0110 1286.8241 1298.6471 1307.6777 1320.6723 1326.7765 1357.2309 1370.0837 1383.8489 1426.7822 1431.4751 1434.5011 1450.3178 1459.7980 1461.7820 1463.7973 1472.1903 1473.6349 1478.4354 1481.1439 1502.6578 1529.8842 1558.3158 1600.1472 1651.1741 2978.2630 2980.1846 2982.6445 3008.5315 3021.5208 3075.8687 3078.6843 3085.8357 3086.7737 3095.5365 3126.8498 3128.3128 3131.4415 3542.2372 3555.3898 3701.8262 7.7100 7.3250 4.3002 3.6493 3.6422 4.1631 4.1182 3.5521 4.0876 3.5397 5.3302 3.3602 3.8303 1.7038 1.2021 1.3818 2.1136 4.8739 2.2877 1.8850 4.6950 3.0285 7.2362 4.4047 5.6322 5.3398 3.2061 5.7671 7.1669 6.0877 1.1937 3.3782 1.1804 5.6019 5.2433 5.0724 3.9294 10.0098 6.5396 7.9634 9.2805 2.1253 2.7048 8.3703 8.1400 2.8778 7.2545 11.5188 6.1390 2.0701 5.1006 3.1990 2.5754 1.2402 1.2434 1.2407 2.5357 2.9105 1.3525 1.4479 2.1574 1.4797 1.3049 1.4739 6.0185 1.7517 4.4024 3.6705 1.2680 3.3005 1.2901 1.3758 1.2607 1.1179 1.0671 1.0536 1.0628 1.0581 1.1018 1.0549 1.0548 2.1190 7.7797 9.5517 1.3193 3.6294 1.0301 1.0317 1.0294 1.0611 1.0614 1.0990 1.1054 1.1037 1.1039 1.1045 1.1036 1.1028 1.1039 1.0492 1.0736 1.1038 0.0013 0.0023 0.0024 0.0031 0.0053 0.0087 0.0098 0.0108 0.0152 0.0160 0.0350 0.0383 0.0510 0.0233 0.0181 0.0244 0.0431 0.1377 0.0723 0.0624 0.1840 0.1339 0.3311 0.2271 0.3087 0.3271 0.2354 0.4996 0.7228 0.6456 0.1484 0.4384 0.1838 0.9462 1.0554 1.0665 0.8982 2.6072 1.7981 2.3606 2.7993 0.7623 1.0192 3.3636 3.6611 1.3341 3.5391 6.1483 3.6571 1.2663 3.2050 2.0362 1.7622 0.8960 0.9027 0.9027 1.9227 2.2320 1.0592 1.1419 1.7173 1.2491 1.2731 1.4645 6.0638 1.8001 4.5660 3.9837 1.4023 3.7239 1.5474 1.6610 1.5285 1.3854 1.3397 1.3265 1.3417 1.3511 1.4097 1.3585 1.3634 2.8190 10.7283 13.6660 1.9902 5.8300 5.3833 5.3988 5.3955 5.6587 5.7090 6.1263 6.1729 6.1924 6.1972 6.2357 6.3572 6.3586 6.3778 7.7566 7.9957 8.9123 3.1547 2.9961 15.7411 1.5788 5.4690 1.6160 2.2181 5.3730 3.8894 3.2594 4.7240 0.9640 1.6636 0.5176 0.5633 0.8739 2.1722 4.6685 6.4557 8.5661 16.1332 7.2730 1.5636 4.8805 8.3624 0.7660 0.5836 1.1166 2.0053 8.4866 420.0826 19.4704 23.3622 1.1069 5.8180 17.5314 1.8727 5.2250 4.5937 70.9122 18.8484 22.8471 18.5001 4.2465 6.5104 6.2033 53.0183 152.1909 30.3772 10.2936 18.4147 36.8185 56.7155 6.1320 3.4543 2.1315 12.3867 35.1636 3.0937 12.6212 18.2397 42.4949 13.5073 15.7699 124.8634 228.9747 5.2331 153.4782 3.9300 168.9310 15.7317 62.6134 15.7279 29.9732 9.8492 14.2141 1.0428 5.1118 12.5762 19.0608 28.0054 404.4390 0.2714 2.2770 98.8880 252.6933 51.8907 85.7345 54.2406 13.3925 30.8980 0.2145 22.8487 23.7734 19.7589 5.0206 21.8293 22.4482 16.2873 39.1771 7.9593 36.6554 35 35 8 8 8 8 7 7 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 -0.01 0.01 -0.12 -0.03 0.01 -0.06 -0.01 -0.01 0.06 0.00 0.00 0.01 0.02 -0.01 0.12 0.01 0.00 0.45 0.00 -0.02 -0.10 0.02 -0.08 0.14 -0.02 0.02 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