Gaussian 09 GINC-KIMIK2027 CBGUSER 000283468 EM64L-G09RevD.01 27-Mar-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 318.03939999999983 0 1 AuxInfo=1/0/N:15,16,13,10,17,14,18,9,11,19,12,1,8,6,7,5,4,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,15.2,16.1/rA:33BrOOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s2s3;s4s10;s6s11;s12;s12;s1s14;s7s17;s5s8s18;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15745.inp" -scrdir="/scratch/" chk=000283468.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283468 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 16 16 16 16 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 18 17 9 12 10 12 11 13 19 7 14 31 18 19 32 33 10 11 20 13 21 14 22 15 16 23 24 17 25 26 27 28 29 30 18 19 1.8535 1.43 1.4594 1.4333 1.4581 1.4528 1.4553 1.2173 1.3486 1.3994 1.0155 1.3714 1.3916 1.0064 1.0084 1.556 1.5478 1.1077 1.5347 1.1057 1.4923 1.118 1.514 1.5113 1.1051 1.1004 1.4012 1.097 1.0966 1.1012 1.1003 1.0973 1.0974 1.4313 1.4898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 10 11 7 7 14 6 19 19 32 2 2 2 10 10 11 3 3 3 9 9 13 4 4 4 9 9 14 2 2 2 3 3 15 4 4 4 10 10 23 6 6 11 12 12 12 25 25 26 12 12 12 28 28 29 1 1 14 7 7 17 5 5 8 2 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 12 12 13 14 31 31 18 32 33 33 10 11 20 11 20 20 9 13 21 13 21 21 9 14 22 14 22 22 3 15 16 15 16 16 10 23 24 23 24 24 11 17 17 25 26 27 26 27 27 28 29 30 29 30 30 14 18 18 17 19 19 8 18 18 110.2853 110.1333 110.3679 112.1101 122.0998 125.7843 106.366 122.8485 119.4486 116.9113 105.1201 110.1207 105.1488 105.5892 116.1227 114.3394 104.9773 111.0649 104.8358 105.7077 115.8006 114.1383 107.4045 107.732 104.4986 113.4059 111.8257 111.4063 104.0285 110.2166 107.5286 110.4147 107.5493 116.3426 107.8301 104.3969 107.1915 112.7892 113.2399 110.7978 122.1065 105.8512 132.0235 111.2734 111.3533 111.5376 108.1003 107.1818 107.1822 110.8596 111.3147 111.4008 107.3198 107.2281 108.5339 127.5393 126.481 105.9743 109.697 124.2888 125.9988 120.799 123.3794 115.8016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 12 12 12 9 9 9 12 12 12 10 10 10 13 13 13 11 11 11 14 31 7 7 31 31 6 6 32 32 33 33 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 3 3 3 9 9 9 21 21 21 4 4 9 9 22 22 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 15 15 15 6 6 11 11 1 1 14 14 7 7 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 13 13 13 7 7 14 14 14 14 18 18 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 11 20 3 15 16 9 13 21 2 15 16 9 14 22 10 23 24 18 18 11 17 11 17 17 19 5 18 5 18 3 13 21 3 13 21 3 13 21 4 14 22 4 14 22 4 14 22 4 23 24 4 23 24 4 23 24 6 17 6 17 6 17 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 18 1 18 7 19 7 19 5 8 5 8 13.7008 -99.5936 136.7703 -22.6559 95.7133 -136.5373 -15.0436 98.7448 -137.5196 23.1893 -95.0437 137.0559 17.6376 -104.8624 136.5517 -17.8927 -138.0676 104.342 -0.0639 -179.2358 -178.7805 -0.1799 0.3548 178.9554 0.2822 -178.3649 -173.9617 7.6142 -4.473 177.1029 0.8055 -116.6936 115.8759 117.2499 -0.2493 -127.6797 -114.9159 127.5849 0.1545 102.7813 -138.3054 -11.3085 -10.2118 108.7015 -124.3016 -139.1077 -20.1944 106.8025 -102.6942 12.0416 138.8802 10.6347 125.3704 -107.7909 139.0585 -106.2058 20.6329 -5.6767 176.1356 -124.4015 57.4107 108.3819 -69.8058 61.1899 -178.1336 -58.4446 175.5638 -63.7596 55.9294 -61.5272 59.1494 178.8384 53.4575 172.8413 -65.8675 -58.0425 61.3413 -177.3675 177.5675 -63.0487 58.2425 -178.8565 0.336 -0.4522 178.7403 178.8116 -2.57 -0.3921 178.2264 152.7339 -28.8871 -25.6917 152.6873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 10011 NPrTT= 50829 LenC2= 8816 LenP2D= 28878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.19D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00419 0.00564 0.00615 0.00712 0.00862 0.01263 0.01439 0.01505 0.01638 0.01784 0.01807 0.01878 0.02534 0.02599 0.03911 0.04076 0.04690 0.04853 0.04973 0.05009 0.05348 0.05696 0.05820 0.05863 0.05880 0.05893 0.05992 0.06167 0.06398 0.07836 0.08315 0.08708 0.09645 0.10002 0.11069 0.11304 0.14415 0.14926 0.15399 0.15894 0.15994 0.15999 0.16000 0.16010 0.16028 0.16059 0.16137 0.18118 0.19630 0.20665 0.21278 0.22661 0.23953 0.24512 0.24765 0.24973 0.25135 0.25557 0.26126 0.28372 0.31070 0.31180 0.31781 0.32339 0.32856 0.33054 0.33085 0.33159 0.33528 0.33594 0.33642 0.33757 0.33975 0.34005 0.34026 0.34069 0.35183 0.35290 0.35542 0.36745 0.38231 0.38613 0.40614 0.43103 0.45030 0.46253 0.46475 0.46948 0.47432 0.50074 0.52239 0.91114 RFO step: Lambda=-4.26927596D-07. 1 2 3 0.00209021 0.00000201 0.00000000 0.00000143 0.00000068 0.00000068 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.63052 2.76649 2.81858 2.77676 2.81738 2.81351 2.81417 2.39379 2.60052 2.61376 1.92861 2.60106 2.61369 1.92851 1.92393 2.96785 2.94588 2.07804 2.90905 2.08295 2.86157 2.08691 2.90205 2.88272 2.07900 2.09729 2.66189 2.08618 2.08627 2.08453 2.08128 2.08467 2.08463 2.70763 2.82967 1.90577 1.90946 1.85645 1.98473 2.11998 2.17800 1.82216 2.09780 2.07230 2.11309 1.84182 1.97258 1.86545 1.83735 1.99109 1.95499 1.84122 1.98896 1.86378 1.83442 1.97913 1.95586 1.85343 1.89261 1.86416 2.00474 1.90774 1.93427 1.82130 1.93684 1.88292 1.93270 1.88923 1.99210 1.85722 1.87164 1.91876 1.96226 1.92847 1.92331 2.09125 1.83454 2.35556 1.91579 1.91439 1.93678 1.89566 1.90370 1.89694 1.91704 1.92023 1.92010 1.90407 1.90330 1.89882 2.18500 2.23990 1.85766 1.92564 2.08640 2.27114 2.15618 2.14627 1.98074 0.29740 -1.70145 2.42314 -0.43273 1.64955 -2.43933 -0.22500 1.77825 -2.33567 0.40275 -1.68233 2.40490 0.53644 -1.62673 2.57104 -0.58064 -2.68411 1.50806 0.00522 -3.10466 -3.09563 -0.00975 0.01303 3.09890 0.00152 -3.14056 3.14073 -0.00148 0.00128 -3.14093 -0.04398 -2.15148 1.98965 2.04649 -0.06101 -2.20306 -2.08640 2.08928 -0.05277 1.71716 -2.47444 -0.28795 -0.28439 1.80720 -2.28950 -2.45757 -0.36598 1.82050 -1.62070 0.42333 2.58011 0.38656 2.43059 -1.69582 2.54353 -1.69563 0.46115 -0.20959 3.00806 -2.27933 0.93832 1.83127 -1.23426 1.07360 -3.12808 -1.03191 3.08776 -1.11392 0.98225 -1.05834 1.02316 3.11933 0.97577 3.07203 -1.11946 -0.98551 1.11075 -3.08074 3.13701 -1.04991 1.04178 -3.09595 0.00991 -0.02269 3.08316 3.09701 -0.04403 -0.00735 3.13479 3.12624 -0.01474 -0.01595 3.12626 -0.00003 -0.00006 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00004 0.00005 0.00005 -0.00002 0.00005 -0.00005 -0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00007 -0.00007 0.00001 -0.00001 -0.00001 0.00012 -0.00009 -0.00003 -0.00020 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 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0.00002 -0.00002 0.00002 -0.00002 0.00005 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00005 0.00002 -0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00002 0.00008 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00001 0.00006 0.00003 -0.00005 -0.00003 -0.00001 -0.00003 0.00007 -0.00003 0.00007 0.00003 0.00002 -0.00004 -0.00003 -0.00006 0.00015 -0.00002 -0.00006 0.00001 -0.00003 -0.00011 0.00019 0.00001 -0.00008 0.00000 -0.00006 0.00008 0.00003 0.00003 -0.00012 0.00004 -0.00002 -0.00017 0.00012 -0.00017 0.00014 0.00011 -0.00008 0.00003 0.00008 -0.00012 0.00008 0.00001 -0.00004 0.00001 0.00003 0.00004 0.00004 -0.00005 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00006 0.00006 -0.00001 -0.00002 0.00009 -0.00006 0.00026 0.00033 0.00026 -0.00034 -0.00064 -0.00053 -0.00011 -0.00017 -0.00010 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-0.00013 0.00035 -0.00005 -0.00016 -0.00017 0.00011 0.00031 -0.00003 0.00002 0.00000 -0.00006 0.00004 0.00003 -0.00002 0.00001 -0.00005 -0.00001 0.00026 -0.00035 0.00009 0.00015 -0.00025 0.00009 0.00191 0.00185 0.00183 -0.00047 -0.00073 -0.00062 0.00238 0.00210 0.00225 -0.00128 -0.00133 -0.00135 0.00024 0.00026 0.00040 -0.00139 -0.00159 -0.00167 0.00168 0.00034 -0.00063 -0.00043 0.00076 0.00097 -0.00226 -0.00074 0.00018 0.00086 -0.00143 -0.00075 -0.00259 -0.00202 -0.00236 -0.00232 -0.00175 -0.00209 -0.00239 -0.00182 -0.00216 0.00105 0.00087 0.00122 0.00093 0.00075 0.00110 0.00099 0.00081 0.00116 0.00219 0.00212 0.00246 0.00197 0.00190 0.00224 0.00213 0.00206 0.00240 -0.00124 -0.00149 -0.00113 -0.00138 -0.00159 -0.00184 -0.00086 -0.00086 -0.00111 -0.00094 -0.00093 -0.00118 -0.00086 -0.00086 -0.00111 0.00014 0.00020 0.00013 0.00012 0.00017 0.00011 0.00031 0.00036 0.00029 0.00046 -0.00098 0.00068 -0.00076 0.00058 -0.00115 0.00208 0.00035 -0.00196 -0.00263 -0.00009 -0.00077 3.63052 2.76627 2.81861 2.77683 2.81760 2.81358 2.81423 2.39390 2.60059 2.61387 1.92861 2.60113 2.61360 1.92853 1.92387 2.96768 2.94606 2.07807 2.90882 2.08302 2.86155 2.08695 2.90204 2.88272 2.07898 2.09724 2.66180 2.08616 2.08624 2.08447 2.08125 2.08465 2.08462 2.70752 2.82961 1.90564 1.90956 1.85619 1.98497 2.11994 2.17784 1.82180 2.09758 2.07228 2.11332 1.84185 1.97283 1.86528 1.83727 1.99110 1.95497 1.84128 1.98846 1.86394 1.83437 1.97915 1.95614 1.85339 1.89244 1.86393 2.00482 1.90799 1.93434 1.82130 1.93700 1.88279 1.93241 1.88941 1.99217 1.85695 1.87158 1.91870 1.96258 1.92839 1.92343 2.09104 1.83441 2.35591 1.91574 1.91422 1.93661 1.89577 1.90401 1.89691 1.91706 1.92022 1.92004 1.90411 1.90334 1.89880 2.18501 2.23984 1.85764 1.92590 2.08605 2.27123 2.15634 2.14602 1.98083 0.29931 -1.69960 2.42497 -0.43320 1.64882 -2.43995 -0.22262 1.78035 -2.33342 0.40148 -1.68366 2.40355 0.53668 -1.62647 2.57144 -0.58203 -2.68569 1.50639 0.00690 -3.10431 -3.09626 -0.01018 0.01379 3.09987 -0.00074 -3.14130 3.14091 -0.00062 -0.00016 3.14150 -0.04658 -2.15350 1.98729 2.04417 -0.06276 -2.20515 -2.08880 2.08746 -0.05493 1.71821 -2.47357 -0.28674 -0.28345 1.80795 -2.28840 -2.45658 -0.36517 1.82166 -1.61851 0.42545 2.58256 0.38853 2.43249 -1.69358 2.54567 -1.69356 0.46356 -0.21083 3.00657 -2.28046 0.93694 1.82969 -1.23610 1.07274 -3.12894 -1.03302 3.08683 -1.11485 0.98106 -1.05921 1.02230 3.11822 0.97591 3.07222 -1.11933 -0.98539 1.11092 -3.08063 3.13732 -1.04955 1.04207 -3.09549 0.00893 -0.02202 3.08240 3.09759 -0.04518 -0.00527 3.13514 3.12428 -0.01738 -0.01604 3.12549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000032 0.008215 0.002090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.783607e-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 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 18 17 9 12 10 12 11 13 19 7 14 31 18 19 32 33 10 11 20 13 21 14 22 15 16 23 24 17 25 26 27 28 29 30 18 19 1.9212 1.464 1.4915 1.4694 1.4909 1.4888 1.4892 1.2667 1.3761 1.3831 1.0206 1.3764 1.3831 1.0205 1.0181 1.5705 1.5589 1.0997 1.5394 1.1022 1.5143 1.1043 1.5357 1.5255 1.1002 1.1098 1.4086 1.104 1.104 1.1031 1.1014 1.1032 1.1031 1.4328 1.4974 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 10 11 7 7 14 6 19 19 32 2 2 2 10 10 11 3 3 3 9 9 13 4 4 4 9 9 14 2 2 2 3 3 15 4 4 4 10 10 23 6 6 11 12 12 12 25 25 26 12 12 12 28 28 29 1 1 14 7 7 17 5 5 8 2 3 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 12 12 13 14 31 31 18 32 33 33 10 11 20 11 20 20 9 13 21 13 21 21 9 14 22 14 22 22 3 15 16 15 16 16 10 23 24 23 24 24 11 17 17 25 26 27 26 27 27 28 29 30 29 30 30 14 18 18 17 19 19 8 18 18 109.1923 109.4038 106.3668 113.7165 121.4658 124.7903 104.4021 120.195 118.7338 121.071 105.5286 113.0203 106.8827 105.2722 114.0812 112.0125 105.4943 113.9593 106.7868 105.1046 113.396 112.0623 106.1936 108.4384 106.8084 114.863 109.3054 110.8257 104.3527 110.9726 107.8832 110.7358 108.2449 114.1391 106.4109 107.2372 109.9369 112.4294 110.4929 110.1974 119.82 105.1112 134.9634 109.7667 109.6863 110.969 108.6134 109.0737 108.6868 109.8386 110.021 110.0137 109.0954 109.0513 108.7945 125.1911 128.3366 106.4358 110.331 119.542 130.127 123.5402 122.972 113.4878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 12 12 12 9 9 9 12 12 12 10 10 10 13 13 13 11 11 11 14 31 7 7 31 31 6 6 32 32 33 33 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 3 3 3 9 9 9 21 21 21 4 4 9 9 22 22 2 2 2 3 3 3 16 16 16 2 2 2 3 3 3 15 15 15 6 6 11 11 1 1 14 14 7 7 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 9 9 9 12 12 12 10 10 10 12 12 12 11 11 11 13 13 13 7 7 14 14 14 14 18 18 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 11 20 3 15 16 9 13 21 2 15 16 9 14 22 10 23 24 18 18 11 17 11 17 17 19 5 18 5 18 3 13 21 3 13 21 3 13 21 4 14 22 4 14 22 4 14 22 4 23 24 4 23 24 4 23 24 6 17 6 17 6 17 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 18 1 18 7 19 7 19 5 8 5 17.0397 -97.486 138.8354 -24.7937 94.5124 -139.7632 -12.8914 101.8862 -133.8239 23.076 -96.3904 137.7907 30.736 -93.2046 147.3098 -33.2683 -153.7879 86.4052 0.2993 -177.8838 -177.3665 -0.5589 0.7464 177.554 0.0869 -179.9408 179.9506 -0.0848 0.0732 180.0378 -2.5201 -123.2709 113.9988 117.2553 -3.4956 -126.2259 -119.5422 119.707 -3.0233 98.3858 -141.7749 -16.4986 -16.2941 103.5452 -131.1785 -140.8086 -20.9692 104.307 -92.8592 24.255 147.8292 22.1481 139.2623 -97.1635 145.7336 -97.1522 26.422 -12.0085 172.3493 -130.5962 53.7616 104.9243 -70.7179 61.5127 -179.226 -59.1243 176.9157 -63.823 56.2786 -60.6386 58.6227 178.7244 55.9073 176.0142 -64.1405 -56.4655 63.6414 -176.5133 179.7374 -60.1557 59.6896 -177.3849 0.5676 -1.3003 176.6521 177.4455 -2.5229 -0.4211 179.6104 179.1202 -0.8446 -0.9138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 318.03939999999983 AuxInfo=1/0/N:15,16,13,10,17,14,18,9,11,19,12,1,8,6,7,5,4,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,15.2,16.1/rA:33BrOOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s2s3;s4s10;s6s11;s12;s12;s1s14;s7s17;s5s8s18;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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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 H 1S|2S|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 1.21263 0.81637 1.39046 0.99461 1.29325 0.49452 0.21550 0.45156 0.02988 0.01618 0.02161 1.13234 0.85933 0.94170 0.92053 0.97699 1.11750 1.34440 0.17172 0.34668 0.44491 1.13234 0.85934 0.94316 0.91146 1.06369 1.06625 1.30839 0.29550 0.26183 0.41588 1.13233 0.85942 0.94121 0.90001 1.21028 1.06897 1.15473 0.38516 0.25865 0.36764 1.13243 0.85924 0.97072 0.84480 1.31632 1.04839 1.04810 0.43933 0.29933 0.25571 1.15922 0.83102 0.83848 0.74357 0.94597 1.03758 1.10139 0.12234 0.26515 0.36283 1.15993 0.83012 0.89773 0.80456 0.87856 1.06066 0.91701 0.04148 0.23269 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0.22273 0.50452 0.21267 0.51041 0.23489 0.51935 0.26042 0.50991 0.26054 0.51015 0.26345 0.51093 0.22099 0.50820 0.24854 0.50961 0.26711 0.50965 0.26696 0.48388 0.15716 0.49545 0.17281 0.49486 0.17653 -2.3931 -3.0381 2.5854 4.6520 -113.5463 -117.5813 -124.6867 -9.8924 9.2660 2.7483 5.0585 1.0235 -6.0820 -9.8924 9.2660 2.7483 62.8926 -66.3254 107.5578 -21.7643 -44.8561 92.6321 -32.7517 -23.1537 38.8517 7.4085 -5701.1217 -1186.3511 -740.4159 -238.2600 303.5137 178.9168 176.7712 276.8997 217.9317 -1344.0277 -1361.7527 -313.6705 95.0692 80.5719 12.5309 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 0 318.03939999999983 AuxInfo=1/0/N:15,16,13,10,17,14,18,9,11,19,12,1,8,6,7,5,4,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,15.2,16.1/rA:33BrOOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s2s3;s4s10;s6s11;s12;s12;s1s14;s7s17;s5s8s18;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.306298 0.000000 6.049285 2.355818 0.000000 5.045277 3.302538 3.251549 0.000000 3.333025 7.333659 8.625380 6.853519 0.000000 4.087839 4.966713 5.467171 2.695205 4.604437 0.000000 4.177279 6.075488 6.695384 4.068622 3.649516 1.376137 0.000000 4.972719 8.214612 9.083274 6.739545 2.335311 4.078484 2.728283 0.000000 3.672173 1.463962 2.420464 2.437488 6.315157 3.716839 4.798832 6.987840 0.000000 5.042032 2.416774 1.469397 2.425454 7.315971 4.174229 5.329898 7.672215 1.570521 0.000000 3.620495 2.521553 3.442571 1.488845 5.810461 2.507824 3.722184 6.138470 1.558890 2.487258 0.000000 5.756322 1.491528 1.490891 3.492597 8.659637 5.739482 6.982501 9.329198 2.409040 2.416091 3.338106 0.000000 5.546633 3.476365 2.523100 1.489195 7.319382 3.389217 4.640772 7.212489 2.469070 1.539405 2.384093 3.388002 0.000000 2.965529 3.778072 4.696373 2.436357 4.432261 1.383144 2.310407 4.625750 2.590017 3.459238 1.514277 4.765672 3.167732 0.000000 6.455971 2.494531 2.490461 3.318275 9.216031 5.825481 7.153378 9.659313 3.262289 3.284979 3.527804 1.535697 3.630881 5.041133 0.000000 6.595273 2.439076 2.444155 5.014141 9.687355 7.172363 8.361469 10.578273 3.611554 3.609631 4.748035 1.525470 4.782113 6.109647 2.569338 0.000000 1.921191 4.458013 5.691423 3.829163 3.110436 2.216550 2.306062 3.797584 3.368258 4.437583 2.700342 5.682404 4.419754 1.408611 6.138815 6.861170 0.000000 3.026357 5.811855 6.799205 4.579092 2.431338 2.174979 1.376421 2.409571 4.617397 5.444613 3.780792 6.943156 5.133596 2.275797 7.304947 8.189882 1.432815 0.000000 3.608210 7.098800 8.173400 6.075495 1.266737 3.603244 2.483782 1.383107 5.949082 6.804818 5.233311 8.310828 6.569228 3.748308 8.741859 9.479487 2.657182 1.497395 0.000000 2.931292 2.070618 3.198649 3.322247 5.636695 3.891311 4.720315 6.573015 1.099650 2.255022 2.219096 3.239236 3.248649 2.666718 4.273063 4.162214 2.979084 4.266883 5.436388 0.000000 5.231277 3.151878 2.075964 3.336595 7.315455 4.601505 5.583594 7.714508 2.248617 1.102249 3.306622 3.218453 2.204407 3.947800 4.285822 4.117161 4.710418 5.623830 6.862754 2.457486 0.000000 3.760366 2.537946 3.928515 2.094554 6.141985 3.142603 4.280431 6.586923 2.188155 3.305412 1.104347 3.399633 3.265723 2.168341 3.292073 4.736293 3.130930 4.254579 5.644848 2.847523 4.221620 0.000000 6.615204 4.085106 2.622924 2.097390 8.381177 4.255308 5.520492 8.143967 3.358463 2.207371 3.291215 3.593300 1.100162 4.180435 3.579123 4.909550 5.482133 6.141830 7.582942 4.226498 2.822834 4.000430 0.000000 5.550773 4.285196 3.408955 2.139293 6.859476 3.024622 4.090266 6.554461 3.038989 2.190378 2.858918 4.382747 1.109836 3.104895 4.730778 5.720703 4.224510 4.683728 6.036475 3.526583 2.388937 3.879493 1.812514 0.000000 6.516115 2.757987 3.443096 3.997122 9.400602 6.296533 7.574316 9.981528 3.786972 4.166572 3.948090 2.173428 4.559459 5.421691 1.103957 2.830991 6.400428 7.619677 9.008738 4.701218 5.163881 3.413179 4.605006 5.632864 0.000000 7.513369 3.446159 2.770806 3.997262 10.224987 6.636190 7.993409 10.568414 4.161014 3.834453 4.472089 2.172433 4.082909 5.970288 1.104007 2.814207 7.130420 8.245790 9.704184 5.174909 4.747079 4.323993 3.735984 5.186427 1.793201 0.000000 6.170245 2.757001 2.730160 2.395469 8.660791 4.950934 6.304357 8.890221 3.060418 3.077852 2.874401 2.188059 2.980180 4.337391 1.103084 3.519988 5.557733 6.599761 8.070601 4.144789 4.164365 2.676847 2.948491 4.053479 1.797610 1.793318 0.000000 6.384738 2.645039 2.656203 5.430177 9.463979 7.337174 8.431604 10.487857 3.641957 3.630846 5.012815 2.163427 5.017861 6.219542 3.511129 1.101365 6.813184 8.145782 9.348539 3.924316 3.858081 5.151311 5.269668 5.816190 3.825786 3.815889 4.337517 0.000000 7.632197 3.405838 2.718920 5.508068 10.653507 7.860692 9.103736 11.422730 4.439882 4.110790 5.500992 2.167098 5.142981 6.908087 2.828327 1.103162 7.767542 9.047419 10.379381 5.074962 4.578318 5.525496 5.038027 6.108190 3.199741 2.623994 3.826438 1.795805 0.000000 6.673197 2.716661 3.409543 5.527159 9.890393 7.601016 8.764460 10.909728 4.109678 4.439484 5.104266 2.166987 5.548267 6.463360 2.824587 1.103138 7.127352 8.506616 9.758800 4.610361 5.027160 4.862799 5.728605 6.513674 2.638319 3.168608 3.834493 1.795293 1.793882 0.000000 5.026722 5.226073 5.391673 2.371830 5.579031 1.020576 2.097987 4.804759 4.030182 4.195488 2.759804 5.754914 3.083587 2.136707 5.650991 7.248773 3.204794 3.150009 4.516185 4.427877 4.706414 3.372192 3.745911 2.739479 6.201283 6.342103 4.678289 7.516625 7.819247 7.729605 0.000000 5.442364 8.225985 8.902554 6.362330 3.239755 3.671655 2.303317 1.020523 6.948896 7.489197 5.977018 9.222943 6.838222 4.499373 9.445463 10.551562 3.969642 2.541108 2.091472 6.674517 7.577301 6.464984 7.689338 6.136888 9.825925 10.296410 8.600481 10.531722 11.330934 10.933180 4.228901 0.000000 5.639504 9.123740 10.037083 7.753570 2.577613 5.096496 3.744779 1.018097 7.916552 8.621216 7.117223 10.277275 8.203750 5.604520 10.641296 11.490803 4.682371 3.351518 2.074465 7.435872 8.613491 7.542282 9.139948 7.521739 10.941092 11.562947 9.888870 11.359645 12.356294 11.804385 5.813680 1.774947 0.000000 0.6068058 0.1701761 0.1414593 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= 212 212 212 212 213 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 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= 10011 NPrTT= 50829 LenC2= 8773 LenP2D= 28691. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.30D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 211 212 213 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -904.630080164383 -904.265911000865 0.364169163518 -904.706678423297 -0.440767422432 -904.880591534640 -0.173913111344 -904.917564052041 -0.036972517401 -904.952499379520 -0.034935327478 -904.954103055880 -0.001603676360 -904.954426211105 -0.000323155225 -904.954473067416 -0.000046856311 -904.954474694046 -0.000001626630 -904.954475354361 -0.000000660315 -904.954475410519 -0.000000056158 -904.954475414161 -0.000000003642 -904.954475414407 -0.000000000246 -904.954475414502 -0.000000000095 -904.954475414529 -0.000000000027 -904.954475415 16 8.929503760714e+02 -5.047862346091e+03 1.781528540576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665112. IVT= 165127 IEndB= 165127 NGot= 939524096 MDV= 649182875 LenX= 649182875 LenY= 649134473 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.41520699e-01 -1.19527296e+00 1.01715549e+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 8 8 8 8 7 7 7 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 -0.006445370 0.026398716 -0.009713389 -0.002307592 0.024854545 -0.003139296 -0.023461114 -0.004917081 -0.008068313 -0.000409677 -0.002538070 0.019276939 0.001927442 0.044916729 -0.056316753 -0.016593837 0.022473248 -0.006127195 0.032319615 -0.009753888 -0.002098127 -0.006650423 -0.004465765 0.002533689 0.012043875 0.004352699 -0.003216043 0.002835226 -0.014068865 -0.004698189 0.008427548 0.004927597 0.007030463 -0.005470056 0.004735627 -0.002189659 0.000455617 -0.012454323 0.002553362 0.005304653 -0.003510869 0.001561227 -0.002224991 -0.000684164 0.013516208 -0.008089479 0.006968518 -0.004329048 0.005112503 -0.024944844 0.007909988 -0.008312544 -0.001575117 0.003613522 0.009434202 -0.041879317 0.050236877 0.001276352 -0.007589349 0.004813098 0.006829683 -0.000321603 0.003575302 0.002007596 0.000492820 -0.011386630 -0.001846291 -0.003182765 -0.008709687 -0.001819880 -0.005501880 -0.005719009 -0.000290871 0.005201922 -0.000019268 -0.005287020 -0.001068840 -0.001025601 0.002354947 -0.001399146 -0.000648829 0.003106372 -0.002270732 -0.000497370 -0.003474961 -0.002119039 0.002689452 0.000274836 0.003090021 0.003627523 -0.001606910 -0.001826369 0.002087050 -0.006344559 -0.007159741 0.009942061 0.006925109 0.004819323 -0.007064356 0.056316753 0.013058236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.975781858190 -904.975830317721 -0.000048459531 -904.975829873300 0.000000444421 -904.975830715373 -0.000000842073 -904.975830806951 -0.000000091578 -904.975830831649 -0.000000024698 -904.975830832547 -0.000000000898 -904.975830832659 -0.000000000112 -904.975830832682 -0.000000000023 -904.975830832698 -0.000000000016 -904.975830833 10 8.920680946910e+02 -5.013241797887e+03 1.764743502806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665112. IVT= 165127 IEndB= 165127 NGot= 939524096 MDV= 649182875 LenX= 649182875 LenY= 649134473 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= 24090 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801090 -18.784236 -18.782476 -18.732746 -14.098485 -14.053509 -14.016279 -10.016092 -10.011250 -9.991293 -9.982511 -9.982244 -9.976586 -9.970920 -9.969809 -9.956689 -9.893219 -9.891887 -1.002937 -0.995022 -0.966669 -0.944181 -0.914064 -0.829035 -0.786089 -0.784355 -0.751985 -0.725679 -0.692165 -0.682838 -0.636895 -0.620533 -0.591914 -0.571001 -0.551839 -0.537217 -0.525057 -0.506834 -0.487556 -0.473857 -0.458181 -0.450204 -0.439768 -0.426433 -0.418189 -0.410939 -0.408487 -0.398207 -0.391665 -0.389885 -0.369271 -0.358056 -0.354108 -0.347495 -0.345635 -0.343993 -0.326932 -0.315958 -0.309192 -0.298983 -0.290485 -0.279303 -0.257318 -0.252620 -0.249634 -0.236417 -0.227303 -0.224183 -0.219933 -0.202235 -0.074227 -0.048742 -0.037441 0.008446 0.023758 0.039701 0.043534 0.054830 0.056491 0.061639 0.068661 0.068857 0.073620 0.092727 0.099921 0.105833 0.112490 0.114600 0.114937 0.121868 0.123608 0.134428 0.141761 0.152906 0.157004 0.162211 0.171176 0.183100 0.185571 0.188237 0.191420 0.194282 0.202703 0.210493 0.212298 0.226302 0.237230 0.253845 0.257366 0.264992 0.275812 0.279173 0.284081 0.291974 0.297480 0.309643 0.315819 0.323354 0.326435 0.334217 0.335748 0.347295 0.352755 0.365078 0.370949 0.381168 0.384437 0.388503 0.392754 0.400116 0.405136 0.410718 0.419728 0.429156 0.435803 0.439440 0.461236 0.474924 0.475839 0.487638 0.501929 0.508571 0.515569 0.524758 0.527232 0.542873 0.557008 0.563583 0.587231 0.617985 0.634350 0.647221 0.656946 0.660412 0.699772 0.754277 0.780403 0.788357 0.799264 0.809821 0.820531 0.838836 0.859594 0.875460 0.895341 0.903816 0.921380 0.938880 0.943344 0.962798 0.977511 0.986871 1.006257 1.008047 1.018086 1.021155 1.044336 1.059890 1.077312 1.082069 1.093489 1.102442 1.109419 1.126786 1.150263 1.154430 1.192150 1.196201 1.235309 1.256359 1.319514 1.322693 1.370332 1.384380 1.470588 1.521877 1.673705 1.709546 1.797054 1.809507 8.664121 22.307854 22.426195 22.480513 22.494535 22.555909 22.578390 22.617903 22.623959 22.635190 22.645308 22.731435 31.404643 31.456034 31.533885 41.490659 41.549483 41.558969 41.566061 29.118121 29.116530 29.116696 29.117539 22.044530 22.047709 22.045766 15.962554 15.957473 15.957103 15.957779 15.958046 15.954094 15.955293 15.957473 15.952935 15.954857 15.954968 2.155239 1.974714 2.437741 2.499318 2.748163 2.113388 1.145655 1.982870 1.603821 1.350689 1.663862 1.735846 1.363088 1.674584 1.690811 1.672069 1.606671 1.639284 1.769603 1.395952 1.381048 1.454363 1.618405 1.430433 1.514316 1.434455 1.374081 1.443278 1.339427 1.576543 1.245321 1.272910 1.283375 1.439672 1.160367 2.362480 1.318341 1.457944 1.342226 2.058007 1.758091 1.052634 2.404976 1.736417 1.256567 1.961461 1.836048 2.225757 1.760010 1.669528 2.155411 2.357320 2.083719 1.520318 1.782569 1.991150 1.755106 1.907019 0.683780 1.228176 1.264307 1.262986 2.084903 1.652160 1.361191 1.846990 1.229100 1.231142 1.443287 1.541600 1.754899 1.189142 1.288964 1.662220 1.639355 1.451976 1.441610 2.014564 1.253190 1.470883 1.299783 1.450187 1.565454 1.559077 1.645908 1.387024 1.686073 2.160253 1.901722 1.578485 1.528385 1.752977 1.421698 1.914499 2.015269 1.699714 1.546244 2.002742 1.280026 2.012285 2.002889 1.740383 1.832168 1.903358 1.800011 2.166723 1.988185 1.858221 2.158698 1.945721 1.952551 1.959959 1.788323 2.078966 2.420831 1.988209 2.089442 2.148798 1.351396 2.367917 2.124935 1.689310 2.383838 2.129869 2.462686 1.919429 1.978137 2.338114 2.046070 1.872168 1.965622 2.119003 2.125507 2.477104 2.186433 2.194197 2.169991 2.551876 2.478031 2.622498 2.658186 2.727275 2.920058 2.729492 2.740727 2.878187 3.016469 2.774136 2.920737 2.891087 3.007592 2.937776 2.909820 2.912536 2.779458 2.880545 2.970831 2.782823 2.929727 2.866249 2.800030 2.795006 3.002502 2.861126 2.846280 2.752375 2.693872 2.771127 2.844949 2.875718 2.891534 2.975408 2.956305 3.407912 3.224704 3.623806 3.660346 3.811219 5.151049 5.158515 5.434222 5.074562 3.679976 57.416451 57.408631 57.411415 57.412361 57.402325 57.391439 57.380108 57.381724 57.394433 57.394205 57.370942 80.091430 80.074061 80.047358 105.847303 105.843213 105.842358 105.844114 8.920680946910D+02 PT3017.800S 2018-03-27T09:21:36.000+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 O O O O N N N 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 0.063426 -0.256109 -0.257845 -0.278403 -0.214369 -0.407558 -0.054790 -0.625711 -0.187640 -0.148583 -0.164630 0.362200 -0.366675 0.506630 -0.714804 -0.712360 -0.532647 0.090011 0.162927 0.282707 0.263249 0.282811 0.254696 0.220230 0.229548 0.226398 0.268078 0.243258 0.223271 0.223382 0.358952 0.331742 0.328608 0.00000 -14.05351 -14.01628 -10.01609 -10.01125 -9.99129 -9.98251 -9.98224 -9.97659 -9.97092 -9.96981 -9.95669 -9.89322 -9.89189 -1.00294 -0.99502 -0.96667 -0.94418 -0.91406 -0.82904 -0.78609 -0.78435 -0.75199 -0.72568 -0.69217 -0.68284 -0.63690 -0.62053 -0.59191 -0.57100 -0.55184 -0.53722 -0.52506 -0.50683 -0.48756 -0.47386 -0.45818 -0.45020 -0.43977 -0.42643 -0.41819 -0.41094 -0.40849 -0.39821 -0.39167 -0.38989 -0.36927 -0.35806 -0.35411 -0.34749 -0.34564 -0.34399 -0.32693 -0.31596 -0.30919 -0.29898 -0.29048 -0.27930 -0.25732 -0.25262 -0.24963 -0.23642 -0.22730 -0.22418 -0.21993 -0.20224 -0.07423 -0.04874 -0.03744 0.00845 0.02376 0.03970 0.04353 0.05483 0.05649 0.06164 0.06866 0.06886 0.07362 0.09273 0.09992 0.10583 0.11249 0.11460 0.11494 0.12187 0.12361 0.13443 0.14176 0.15291 0.15700 0.16221 0.17118 0.18310 0.18557 0.18824 0.19142 0.19428 0.20270 0.21049 0.21230 0.22630 0.23723 0.25384 0.25737 0.26499 0.27581 0.27917 0.28408 0.29197 0.29748 0.30964 0.31582 0.32335 0.32643 0.33422 0.33575 0.34729 0.35275 0.36508 0.37095 0.38117 0.38444 0.38850 0.39275 0.40012 0.40514 0.41072 0.41973 0.42916 0.43580 0.43944 0.46124 0.47492 0.47584 0.48764 0.50193 0.50857 0.51557 0.52476 0.52723 0.54287 0.55701 0.56358 0.58723 0.61799 0.63435 0.64722 0.65695 0.66041 0.69977 0.75428 0.78040 0.78836 0.79926 0.80982 0.82053 0.83884 0.85959 0.87546 0.89534 0.90382 0.92138 0.93888 0.94334 0.96280 0.97751 0.98687 1.00626 1.00805 1.01809 1.02116 1.04434 1.05989 1.07731 1.08207 1.09349 1.10244 1.10942 1.12679 1.15026 1.15443 1.19215 1.19620 1.23531 1.25636 1.31951 1.32269 1.37033 1.38438 1.47059 1.52188 1.67371 1.70955 1.79705 1.80951 8.66412 22.30785 22.42619 22.48051 22.49453 22.55591 22.57839 22.61790 22.62396 22.63519 22.64531 22.73143 31.40464 31.45603 31.53388 41.49066 41.54948 41.55897 41.56606 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 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2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 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 H 1S|2S|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 1.21489 0.80703 1.38883 1.01845 1.25232 0.50623 0.25711 0.43715 0.02907 0.01537 0.02084 1.13243 0.85927 0.94722 0.93271 0.95799 1.10653 1.33730 0.18495 0.36224 0.45137 1.13243 0.85928 0.94797 0.92449 1.03144 1.06696 1.30372 0.29134 0.29102 0.42423 1.13245 0.85931 0.94881 0.92036 1.24827 1.03167 1.11166 0.42985 0.24789 0.35439 1.13253 0.85917 0.97414 0.86547 1.28797 1.05837 1.02633 0.43635 0.29051 0.31862 1.15924 0.83100 0.83698 0.75831 0.94096 1.04978 1.08671 0.14123 0.27993 0.34628 1.16001 0.83003 0.90155 0.82495 0.85511 1.03849 0.93922 0.04594 0.25003 0.23335 1.15912 0.83131 0.82627 0.72825 0.98942 1.04087 1.11333 0.22066 0.29598 0.41851 1.17446 0.81391 0.74656 0.57360 0.83877 0.79135 0.91777 0.07259 0.07865 0.15915 1.17447 0.81399 0.74808 0.54717 0.71683 0.88299 0.94871 0.04393 0.07850 0.16925 1.17443 0.81385 0.73959 0.62828 0.85097 0.82254 0.88809 0.00345 0.10505 0.13645 1.17475 0.81380 0.77778 0.41463 0.78186 0.71034 0.90579 -0.00629 0.03489 0.05178 1.17444 0.81409 0.74848 0.62357 0.92564 0.86675 0.79391 0.20112 0.10431 0.10111 1.17432 0.81403 0.75668 0.31423 0.91799 0.81863 0.84648 -0.21067 -0.01776 0.06085 1.17421 0.81429 0.72686 0.69183 0.93838 0.93545 0.85539 0.21947 0.21685 0.11503 1.17421 0.81426 0.72842 0.69023 0.89496 0.91306 0.92037 0.16636 0.18273 0.20811 1.17434 0.81395 0.71513 0.89157 0.90633 0.81752 0.85741 0.14188 0.01152 0.18989 1.17435 0.81397 0.76786 0.37854 0.92143 0.83273 0.83765 -0.02801 0.03861 0.13329 1.17452 0.81401 0.79011 0.23358 0.88110 0.82010 0.79083 0.15648 0.06642 0.12243 0.51362 0.21491 0.51550 0.23341 0.50854 0.20742 0.51061 0.23026 0.51366 0.27244 0.50737 0.27149 0.50739 0.27294 0.50776 0.22251 0.50764 0.24983 0.50727 0.27254 0.50709 0.27117 0.48101 0.15729 0.48419 0.16553 0.48854 0.17795 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 O O O O N N N 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 0.052718 -0.272002 -0.272878 -0.284658 -0.249449 -0.430421 -0.078677 -0.623723 -0.166817 -0.123926 -0.162692 0.340657 -0.353422 0.525221 -0.687769 -0.692701 -0.519538 0.129567 0.150418 0.271466 0.251086 0.284037 0.259131 0.213903 0.221138 0.219667 0.269728 0.242524 0.220184 0.221738 0.361698 0.350281 0.333509 0.00000 -1.07400795e+00 -1.55164865e+00 8.72929015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7299 -3.9439 2.2188 5.2848 -120.9209 -117.5549 -123.6287 -16.0326 7.7331 3.5340 -0.2194 3.1466 -2.9272 -16.0326 7.7331 3.5340 0.2087 -84.7560 106.7502 -16.7732 -81.2112 88.9591 -29.2091 -25.8085 41.3783 11.8430 -6242.0049 -1184.7589 -767.5776 -411.7001 295.4545 185.8373 196.7631 259.3880 225.5177 -1357.8311 -1414.5040 -316.0681 140.1292 78.6518 32.2091 0 -904.9758308 4.503E-9 6.837E-5 -0.1631138,2.3393878,-2.176274,-11.9198808,5.749352,2.6274299 C01 [X(C11H14Br1N3O4)] -1.0740079 -1.5516486 0.872929 @ -0.000003643 -0.000024803 0.000021787 0.000033817 -0.000061723 -0.000090390 0.000018677 -0.000043746 -0.000020138 0.000042073 0.000023591 0.000007967 -0.000047385 0.000052233 -0.000014263 0.000036111 0.000164518 -0.000022841 0.000176180 -0.000314985 -0.000034991 0.000023309 0.000022540 0.000013468 -0.000076552 -0.000047967 0.000010652 0.000137950 0.000026722 0.000012057 -0.000029019 0.000024044 -0.000047645 -0.000035800 0.000072796 0.000141929 -0.000109874 0.000005350 -0.000056456 -0.000099890 0.000056154 0.000013257 0.000025419 -0.000020424 -0.000002952 0.000037757 -0.000019809 0.000009583 0.000043419 -0.000089545 -0.000096779 -0.000162898 0.000268651 0.000089753 0.000032923 -0.000196868 0.000054981 0.000004443 0.000035670 -0.000008968 -0.000048752 -0.000012198 -0.000020428 0.000010685 -0.000021062 0.000053512 0.000031007 -0.000002284 0.000037364 -0.000000201 0.000037689 0.000019181 0.000000217 0.000003367 -0.000020123 0.000009751 0.000013131 -0.000015041 -0.000022127 0.000012194 -0.000012042 -0.000007775 0.000004528 -0.000000259 0.000005043 0.000009739 -0.000007542 -0.000011376 -0.000005882 -0.000009920 0.000039434 0.000010889 0.000007712 -0.000017375 0.000012615 -0.000002707 -0.000035547 0.000004873 -0.000009718 318.03939999999983 AuxInfo=1/0/N:15,16,13,10,17,14,18,9,11,19,12,1,8,6,7,5,4,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,15.2,16.1/rA:33BrOOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s2s3;s4s10;s6s11;s12;s12;s1s14;s7s17;s5s8s18;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000283468 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14BrN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.03939999999983 0 1 AuxInfo=1/0/N:15,16,13,10,17,14,18,9,11,19,12,1,8,6,7,5,4,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,15.2,16.1/rA:33BrOOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s2s3;s4s10;s6s11;s12;s12;s1s14;s7s17;s5s8s18;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16400.inp" -scrdir="/scratch/" chk=000283468-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283468 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 16 16 16 16 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000370 0.000095 0.052909 0.013786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.017524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.4543283091 219 507 219 70 70 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 0 318.03939999999983 AuxInfo=1/0/N:15,16,13,10,17,14,18,9,11,19,12,1,8,6,7,5,4,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,15.2,16.1/rA:33BrOOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s2s3;s4s10;s6s11;s12;s12;s1s14;s7s17;s5s8s18;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.306298 0.000000 6.049285 2.355819 0.000000 5.045277 3.302539 3.251549 0.000000 3.333025 7.333659 8.625380 6.853519 0.000000 4.087839 4.966713 5.467171 2.695205 4.604437 0.000000 4.177279 6.075488 6.695385 4.068622 3.649515 1.376138 0.000000 4.972719 8.214612 9.083274 6.739545 2.335311 4.078484 2.728283 0.000000 3.672172 1.463963 2.420464 2.437489 6.315156 3.716839 4.798832 6.987840 0.000000 5.042032 2.416775 1.469398 2.425455 7.315971 4.174229 5.329898 7.672216 1.570521 0.000000 3.620495 2.521553 3.442571 1.488846 5.810461 2.507824 3.722184 6.138470 1.558890 2.487258 0.000000 5.756321 1.491528 1.490891 3.492597 8.659637 5.739482 6.982501 9.329199 2.409040 2.416091 3.338106 0.000000 5.546633 3.476366 2.523100 1.489196 7.319383 3.389217 4.640772 7.212489 2.469070 1.539404 2.384094 3.388002 0.000000 2.965529 3.778072 4.696374 2.436357 4.432260 1.383144 2.310406 4.625750 2.590017 3.459239 1.514277 4.765672 3.167733 0.000000 6.455971 2.494531 2.490461 3.318275 9.216030 5.825480 7.153378 9.659313 3.262289 3.284979 3.527803 1.535697 3.630880 5.041133 0.000000 6.595273 2.439076 2.444155 5.014142 9.687356 7.172364 8.361469 10.578274 3.611555 3.609631 4.748036 1.525471 4.782113 6.109648 2.569339 0.000000 1.921191 4.458012 5.691423 3.829163 3.110436 2.216550 2.306062 3.797584 3.368258 4.437583 2.700342 5.682404 4.419754 1.408611 6.138814 6.861170 0.000000 3.026357 5.811855 6.799205 4.579092 2.431338 2.174979 1.376421 2.409572 4.617396 5.444613 3.780792 6.943155 5.133596 2.275796 7.304946 8.189882 1.432815 0.000000 3.608209 7.098800 8.173401 6.075495 1.266736 3.603244 2.483782 1.383107 5.949081 6.804818 5.233311 8.310827 6.569229 3.748308 8.741858 9.479487 2.657182 1.497395 0.000000 2.931292 2.070619 3.198649 3.322247 5.636695 3.891310 4.720315 6.573014 1.099650 2.255023 2.219096 3.239236 3.248650 2.666718 4.273063 4.162215 2.979083 4.266882 5.436387 0.000000 5.231277 3.151878 2.075964 3.336595 7.315455 4.601505 5.583594 7.714509 2.248617 1.102249 3.306623 3.218453 2.204407 3.947801 4.285822 4.117161 4.710418 5.623830 6.862754 2.457486 0.000000 3.760366 2.537947 3.928516 2.094554 6.141985 3.142603 4.280431 6.586923 2.188156 3.305413 1.104347 3.399633 3.265724 2.168341 3.292072 4.736293 3.130930 4.254579 5.644848 2.847523 4.221620 0.000000 6.615204 4.085106 2.622924 2.097389 8.381176 4.255308 5.520491 8.143967 3.358463 2.207371 3.291215 3.593299 1.100161 4.180435 3.579122 4.909550 5.482133 6.141829 7.582941 4.226497 2.822834 4.000430 0.000000 5.550773 4.285196 3.408956 2.139293 6.859475 3.024622 4.090265 6.554461 3.038989 2.190378 2.858919 4.382748 1.109837 3.104895 4.730778 5.720704 4.224509 4.683727 6.036475 3.526583 2.388937 3.879494 1.812514 0.000000 6.516114 2.757986 3.443096 3.997123 9.400601 6.296532 7.574316 9.981528 3.786972 4.166573 3.948090 2.173427 4.559459 5.421691 1.103957 2.830992 6.400428 7.619677 9.008738 4.701219 5.163881 3.413178 4.605006 5.632865 0.000000 7.513368 3.446158 2.770807 3.997263 10.224987 6.636190 7.993409 10.568414 4.161014 3.834453 4.472089 2.172433 4.082909 5.970288 1.104007 2.814208 7.130420 8.245790 9.704184 5.174910 4.747079 4.323993 3.735984 5.186428 1.793201 0.000000 6.170245 2.757001 2.730160 2.395469 8.660791 4.950934 6.304357 8.890221 3.060418 3.077852 2.874401 2.188059 2.980180 4.337391 1.103083 3.519989 5.557733 6.599761 8.070601 4.144789 4.164365 2.676847 2.948491 4.053480 1.797610 1.793318 0.000000 6.384738 2.645039 2.656202 5.430177 9.463979 7.337174 8.431603 10.487857 3.641957 3.630846 5.012815 2.163427 5.017860 6.219542 3.511129 1.101364 6.813183 8.145782 9.348539 3.924316 3.858081 5.151311 5.269667 5.816190 3.825786 3.815888 4.337517 0.000000 7.632196 3.405838 2.718919 5.508068 10.653506 7.860692 9.103736 11.422730 4.439882 4.110790 5.500992 2.167098 5.142981 6.908087 2.828328 1.103162 7.767542 9.047419 10.379381 5.074962 4.578317 5.525496 5.038027 6.108190 3.199742 2.623993 3.826438 1.795804 0.000000 6.673197 2.716660 3.409543 5.527159 9.890393 7.601016 8.764460 10.909728 4.109678 4.439484 5.104266 2.166987 5.548267 6.463360 2.824587 1.103138 7.127351 8.506616 9.758799 4.610361 5.027160 4.862799 5.728604 6.513674 2.638319 3.168607 3.834492 1.795293 1.793882 0.000000 5.026722 5.226073 5.391674 2.371830 5.579030 1.020576 2.097986 4.804759 4.030182 4.195489 2.759804 5.754914 3.083588 2.136706 5.650990 7.248774 3.204794 3.150008 4.516184 4.427877 4.706414 3.372192 3.745911 2.739479 6.201284 6.342104 4.678290 7.516625 7.819248 7.729605 0.000000 5.442364 8.225985 8.902555 6.362330 3.239754 3.671656 2.303317 1.020522 6.948896 7.489197 5.977018 9.222943 6.838223 4.499373 9.445462 10.551563 3.969642 2.541108 2.091472 6.674516 7.577301 6.464985 7.689338 6.136888 9.825925 10.296410 8.600481 10.531722 11.330934 10.933180 4.228901 0.000000 5.639504 9.123739 10.037083 7.753569 2.577612 5.096496 3.744779 1.018097 7.916551 8.621216 7.117222 10.277275 8.203750 5.604519 10.641295 11.490803 4.682371 3.351518 2.074465 7.435872 8.613492 7.542282 9.139947 7.521738 10.941091 11.562947 9.888869 11.359644 12.356293 11.804385 5.813679 1.774947 0.000000 C11H14BrN3O4 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 0 318.03939999999983 AuxInfo=1/0/N:15,16,13,10,17,14,18,9,11,19,12,1,8,6,7,5,4,3,2/E:(1,2)/CRV:5.3,6.3,7.3,10.3,15.2,16.1/rA:33BrOOOO1NN2NCCCCCC3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s2;s3s9;s4s9;s2s3;s4s10;s6s11;s12;s12;s1s14;s7s17;s5s8s18;s9;s10;s11;s13;s13;s15;s15;s15;s16;s16;s16;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6068058 0.1701761 0.1414593 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= 10011 NPrTT= 50829 LenC2= 8773 LenP2D= 28691. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.30D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 211 211 211 211 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -904.658473809559 -904.056870063845 0.601603745714 -904.666368610841 -0.609498546996 -904.962728987866 -0.296360377025 -904.969500886849 -0.006771898983 -904.975195948756 -0.005695061907 -904.975614157055 -0.000418208298 -904.975689182264 -0.000075025209 -904.975738733547 -0.000049551283 -904.975769672621 -0.000030939074 -904.975776673918 -0.000007001297 -904.975777243966 -0.000000570048 -904.975777472027 -0.000000228061 -904.975777486814 -0.000000014787 -904.975777488244 -0.000000001430 -904.975777488391 -0.000000000147 -904.975777488415 -0.000000000024 -904.975777488 17 8.920684146353e+02 -5.013242596928e+03 1.764744076496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295665472. IVT= 165487 IEndB= 165487 NGot= 939524096 MDV= 649182515 LenX= 649182515 LenY= 649134113 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523543 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295509981. 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 100 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.96D+02 6.16D+00. AX will form 100 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.92D+02 3.15D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.02D+00 1.23D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 7.83D-04 3.11D-03. 80 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.40D-07 3.42D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.23D-11 3.26D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.77D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.368 8.495 171.649 9.304 -0.113 103.183 306.567 2.622 356.790 18.263 -5.155 171.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2550S 2018-03-27T09:32:29.000+02:00 -18.80108 -18.78420 -18.78247 -18.73274 -14.09849 -14.05350 -14.01628 -10.01608 -10.01125 -9.99129 -9.98250 -9.98224 -9.97657 -9.97091 -9.96981 -9.95668 -9.89322 -9.89189 -1.00293 -0.99502 -0.96666 -0.94418 -0.91406 -0.82903 -0.78608 -0.78435 -0.75199 -0.72567 -0.69216 -0.68284 -0.63690 -0.62053 -0.59191 -0.57100 -0.55184 -0.53721 -0.52505 -0.50683 -0.48755 -0.47386 -0.45818 -0.45020 -0.43976 -0.42643 -0.41819 -0.41093 -0.40849 -0.39820 -0.39166 -0.38988 -0.36927 -0.35806 -0.35411 -0.34749 -0.34563 -0.34399 -0.32693 -0.31595 -0.30919 -0.29898 -0.29048 -0.27929 -0.25731 -0.25261 -0.24963 -0.23641 -0.22730 -0.22418 -0.21992 -0.20223 -0.07422 -0.04873 -0.03743 0.00845 0.02377 0.03971 0.04357 0.05485 0.05650 0.06167 0.06866 0.06886 0.07364 0.09274 0.09991 0.10584 0.11250 0.11460 0.11494 0.12188 0.12361 0.13445 0.14176 0.15292 0.15699 0.16221 0.17119 0.18311 0.18557 0.18824 0.19142 0.19428 0.20271 0.21049 0.21229 0.22627 0.23726 0.25384 0.25738 0.26499 0.27581 0.27918 0.28408 0.29197 0.29744 0.30966 0.31583 0.32337 0.32641 0.33424 0.33576 0.34730 0.35274 0.36507 0.37094 0.38118 0.38444 0.38851 0.39275 0.40012 0.40515 0.41073 0.41972 0.42917 0.43581 0.43943 0.46123 0.47491 0.47587 0.48761 0.50193 0.50857 0.51558 0.52474 0.52726 0.54288 0.55703 0.56359 0.58727 0.61800 0.63440 0.64721 0.65696 0.66043 0.69981 0.75426 0.78040 0.78835 0.79926 0.80981 0.82053 0.83883 0.85960 0.87545 0.89533 0.90382 0.92138 0.93887 0.94336 0.96279 0.97749 0.98688 1.00627 1.00802 1.01809 1.02116 1.04433 1.05990 1.07733 1.08207 1.09349 1.10244 1.10942 1.12680 1.15026 1.15444 1.19216 1.19621 1.23531 1.25636 1.31949 1.32268 1.37032 1.38436 1.47059 1.52188 1.67370 1.70952 1.79707 1.80950 8.66414 22.30786 22.42620 22.48052 22.49454 22.55592 22.57839 22.61791 22.62396 22.63519 22.64531 22.73145 31.40464 31.45604 31.53389 41.49067 41.54949 41.55900 41.56606 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 O O O O N N N 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 0.052775 -0.272208 -0.272909 -0.284590 -0.249422 -0.430466 -0.078716 -0.623649 -0.166300 -0.124230 -0.162996 0.340993 -0.353554 0.525425 -0.687739 -0.692833 -0.519690 0.129636 0.150405 0.271364 0.251122 0.284042 0.259191 0.213906 0.221130 0.219659 0.269737 0.242529 0.220182 0.221743 0.361695 0.350266 0.333502 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 Br O O O O N N N C C C C C C C C C C C 0.052775 -0.272208 -0.272909 -0.284590 -0.249422 -0.068771 -0.078716 0.060119 0.105064 0.126891 0.121046 0.340993 0.119543 0.525425 0.022786 -0.008380 -0.519690 0.129636 0.150405 0.00000 -1.11434966e+00 1.75407528e+00 6.38533000e-02 2.12367780e+02 8.49533243e+00 1.71648914e+02 9.30437196e+00 -1.13209805e-01 1.03183005e+02 -14.0857 -0.7550 -0.0006 -0.0004 -0.0002 6.9286 23.7922 32.4457 50.1924 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 22.3236 32.2923 50.1869 59.2212 72.1041 103.8609 116.2781 131.4742 161.7900 165.8358 220.1393 248.3633 252.0160 269.0095 273.4080 306.7460 314.8595 341.5980 376.3015 383.0453 407.2320 482.6177 488.6638 537.1609 551.3624 581.3330 604.0696 621.1747 635.6689 645.0777 665.6090 698.5365 715.7899 729.1212 746.9562 772.2839 801.1490 826.6856 849.3216 855.6250 883.1488 924.1467 936.6888 962.8271 977.6959 986.5109 1003.0154 1019.6872 1049.0993 1066.0143 1066.5236 1080.5690 1138.3824 1139.8182 1180.8646 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1.0973 1.1010 1.0450 1.0819 1.1045 0.0014 0.0036 0.0119 0.0144 0.0141 0.0239 0.0722 0.0676 0.0189 0.0611 0.0965 0.2234 0.0420 0.1986 0.2491 0.4194 0.2562 0.1938 0.2436 0.3502 0.2998 0.5544 1.2784 0.2355 0.8045 1.0340 0.2633 1.0842 0.9917 0.9076 1.5846 1.4395 1.5023 2.0419 0.4015 2.0849 2.1447 1.5880 2.4572 1.6099 1.3748 0.8316 1.5289 1.2279 2.7348 0.7589 3.3010 2.2949 1.7070 1.3405 2.8088 2.1290 2.1126 1.6986 1.1358 1.1861 2.2265 1.3001 1.3405 2.9393 2.5884 1.2090 4.4505 1.2543 1.4668 1.3480 2.5535 1.4417 1.3895 6.7882 1.3067 1.3619 1.4922 4.7723 1.3643 1.3606 7.5593 2.0336 7.6457 5.5498 5.4606 5.5187 5.9053 6.0042 6.1269 6.2085 6.2339 6.2669 6.2580 6.3206 7.5872 8.1806 8.7906 0.5227 0.0072 8.4750 1.6072 0.2444 3.8077 0.3499 10.8933 0.3421 3.5833 4.5467 6.7093 0.4930 0.6133 2.7980 13.8179 5.7982 3.0933 0.3108 3.3377 4.7497 13.3056 8.9672 120.2793 1.2855 2.2128 145.7576 5.0505 2.9243 13.8004 11.8279 28.1675 15.7852 7.6611 103.6504 1.1104 48.4027 41.1261 2.5223 11.9864 7.0341 3.7430 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