Gaussian 09 GINC-KIMIK2025 CBGUSER 000200783 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.0069609999999 0 1 AuxInfo=1/0/N:17,9,10,11,12,16,15,14,13,1,8,7,6,4,5,3,2/E:(2,3,4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.4/rA:30BrP4O1NNNN2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29798.inp" -scrdir="/scratch/" chk=000200783.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 000200783 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 79 31 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 17 17 17 14 3 4 5 6 9 10 11 12 13 26 13 16 15 16 10 18 19 20 21 12 22 23 24 25 14 15 17 27 28 29 30 1.8748 1.4883 1.7607 1.7395 1.7836 1.4964 1.4962 1.4924 1.4917 1.3789 1.0472 1.3822 1.3612 1.3714 1.3629 1.5139 1.0964 1.0983 1.0949 1.0971 1.5161 1.0977 1.0962 1.0972 1.0943 1.4252 1.4039 1.4852 1.1034 1.1023 1.1035 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 2 2 13 13 15 4 4 10 10 18 4 4 9 9 20 5 5 12 12 22 5 5 11 11 24 6 6 7 1 1 13 8 8 14 7 7 8 15 15 15 28 28 29 2 2 2 2 2 2 4 4 5 5 6 6 6 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 5 6 5 6 6 9 10 11 12 13 26 26 16 16 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 7 14 14 13 15 15 14 17 17 8 27 27 28 29 30 29 30 30 115.6194 113.9368 103.9337 105.5414 105.0401 112.5942 117.1334 118.3923 125.1533 124.8697 126.0911 114.7178 118.0215 116.9913 117.7806 114.634 121.818 120.2736 120.5958 111.154 122.4795 114.359 120.8223 120.1273 110.8798 121.9974 114.3201 120.6709 120.0566 111.382 114.3706 122.1697 120.3149 120.3725 111.2779 119.3089 120.7976 119.863 117.5884 123.0283 119.3806 120.0634 117.6824 122.2542 125.896 116.8727 117.2305 111.3783 112.2036 111.2716 107.4281 106.9441 107.3475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 2 2 26 26 16 16 13 13 16 16 15 15 18 18 19 19 22 22 23 23 6 6 7 7 1 1 13 13 8 8 8 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 10 10 11 11 12 12 13 13 13 13 13 13 16 16 15 15 16 16 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 9 10 9 10 9 10 11 12 11 12 11 12 13 26 13 26 13 26 18 19 20 21 22 23 24 25 7 14 7 14 6 14 8 27 14 17 7 27 20 21 20 21 24 25 24 25 1 15 1 15 8 17 8 17 28 29 30 28 29 30 2.2893 -67.434 129.1881 59.4647 -111.6255 178.6511 171.0045 -112.3173 43.0901 119.7683 -70.9554 5.7227 -170.6719 -3.3587 -48.8038 118.5095 65.5468 -127.14 139.0382 0.2974 -2.3635 -141.1266 4.9423 -134.0078 133.2746 -5.8016 -18.2074 163.8041 174.8538 -3.1348 -179.9122 -1.9045 1.2449 -179.0966 -0.3676 179.6706 -0.0911 -179.7484 -145.432 0.2675 0.7292 146.4288 -146.4391 -0.3499 -0.0385 146.0506 -1.084 179.4958 -179.0614 1.5183 -179.7278 0.2322 -0.3406 179.6194 -120.6906 -0.2144 120.0835 59.3485 179.8247 -59.8774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 8646 NPrTT= 42866 LenC2= 7937 LenP2D= 25598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 1.65D-03 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00361 0.00963 0.01128 0.01400 0.01538 0.01850 0.01915 0.02052 0.02068 0.02165 0.02197 0.02262 0.02403 0.03375 0.03470 0.03625 0.03940 0.04100 0.04329 0.04662 0.04896 0.05475 0.07388 0.07537 0.07573 0.08671 0.09075 0.10231 0.12002 0.12158 0.12239 0.12560 0.14720 0.15517 0.15948 0.16001 0.16014 0.16055 0.16109 0.16388 0.17523 0.17619 0.19045 0.19679 0.20363 0.23162 0.24444 0.24954 0.24996 0.25435 0.26379 0.26968 0.27996 0.28682 0.29590 0.29858 0.30065 0.31208 0.32451 0.32708 0.33308 0.33349 0.33415 0.33556 0.33848 0.33882 0.33920 0.34001 0.34062 0.34092 0.34242 0.34327 0.34865 0.40705 0.42525 0.45338 0.46085 0.47435 0.49872 0.50395 0.50642 0.53311 0.58647 RFO step: Lambda=-1.32904327D-07. 1 2 3 0.00231866 0.00000350 0.00000000 0.00000216 0.00000008 0.00000008 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 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 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 3.71557 3.02366 3.37390 3.29133 3.39728 2.87160 2.87533 2.83460 2.82886 2.60451 1.94078 2.59622 2.56749 2.61309 2.56735 2.86523 2.06625 2.07402 2.07287 2.06669 2.88421 2.06874 2.06884 2.06739 2.07358 2.70710 2.66677 2.84797 2.06854 2.08906 2.07845 2.08888 2.06120 1.99931 1.81183 1.76497 1.79982 2.02725 2.03327 2.04009 2.25016 2.22879 2.28530 1.94683 2.04654 2.04444 2.03827 1.98576 2.05290 2.09608 2.04088 2.02916 2.06084 1.98416 2.04521 2.09771 2.02264 2.03954 1.98360 2.03289 2.08986 2.05201 2.00326 2.05908 2.10589 2.03242 2.01989 2.07050 2.13359 2.07903 2.08451 2.10246 2.09621 2.08663 2.04060 2.15595 2.22161 2.02942 2.03215 1.94128 1.89980 1.94090 1.90841 1.86405 1.90891 0.36732 -0.81670 2.56306 1.37904 -1.61752 -2.80154 3.12870 -1.74205 0.89227 2.30471 -1.04071 0.37172 3.14025 -0.10819 -0.98340 2.05135 0.92921 -2.31924 2.45383 -0.00567 -0.00660 -2.46309 0.18623 -2.29240 2.24955 -0.22660 -0.23639 2.91851 3.01702 -0.11126 3.13353 -0.02095 0.01670 -3.13029 -0.01032 3.13623 -0.00059 -3.13678 -2.61534 0.00383 0.00688 2.62606 -2.62830 -0.02499 0.01853 2.62184 -0.00390 3.13930 -3.13211 0.01108 -3.13482 0.00147 0.00515 3.14144 -2.09648 0.00729 2.11145 1.05029 -3.12912 -1.02497 0.00001 -0.00013 0.00009 0.00005 0.00004 0.00003 0.00004 0.00005 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00005 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00023 -0.00012 -0.00030 0.00000 0.00011 0.00014 0.00014 -0.00012 -0.00008 0.00001 0.00003 0.00005 0.00009 -0.00004 0.00007 -0.00003 0.00002 -0.00002 -0.00001 0.00017 0.00001 -0.00006 -0.00002 0.00000 0.00004 -0.00007 -0.00010 0.00002 0.00001 0.00001 0.00001 -0.00013 0.00015 -0.00022 -0.00012 0.00006 0.00028 -0.00016 -0.00034 -0.00001 0.00044 -0.00009 -0.00004 0.00020 -0.00003 0.00000 0.00000 -0.00009 0.00001 -0.00022 0.00019 -0.00004 -0.00001 -0.00006 -0.00013 0.00016 -0.00029 0.00004 -0.00040 0.00005 0.00041 0.00008 -0.00008 0.00007 -0.00030 0.00014 -0.00010 0.00005 0.00005 -0.00006 0.00010 -0.00005 0.00004 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00004 0.00010 0.00006 -0.00009 -0.00004 -0.00008 0.00246 0.00265 0.00247 0.00266 0.00275 0.00293 -0.00053 -0.00014 -0.00037 0.00002 -0.00048 -0.00009 -0.00107 -0.00025 -0.00128 -0.00046 -0.00128 -0.00046 0.00033 0.00012 0.00002 -0.00019 0.00100 0.00063 0.00002 -0.00025 0.00054 0.00047 -0.00030 -0.00038 0.00003 0.00010 -0.00007 0.00009 -0.00001 0.00000 0.00002 -0.00014 -0.00001 -0.00004 -0.00002 -0.00004 -0.00011 -0.00026 0.00013 -0.00002 0.00000 -0.00002 -0.00007 -0.00009 0.00002 0.00002 0.00004 0.00004 0.00012 0.00011 0.00011 0.00012 0.00011 0.00011 0.00009 -0.00004 0.00029 0.00012 0.00018 0.00002 0.00004 0.00005 0.00000 -0.00004 -0.00003 -0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00007 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00003 0.00016 -0.00001 -0.00005 -0.00008 -0.00013 -0.00010 -0.00008 0.00034 -0.00007 0.00001 0.00012 -0.00002 0.00001 -0.00013 -0.00002 0.00002 0.00015 -0.00004 -0.00011 -0.00010 0.00002 0.00007 0.00005 0.00004 -0.00010 -0.00017 0.00008 0.00010 -0.00008 0.00005 -0.00004 0.00005 -0.00001 -0.00005 0.00001 0.00003 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00004 0.00095 0.00105 0.00093 0.00103 0.00082 0.00092 -0.00156 -0.00143 -0.00148 -0.00135 -0.00138 -0.00126 -0.00065 0.00007 -0.00069 0.00003 -0.00076 -0.00004 -0.00002 0.00026 -0.00019 0.00001 0.00067 0.00058 0.00019 0.00025 0.00077 0.00123 0.00002 0.00048 0.00033 -0.00011 0.00008 -0.00011 0.00006 -0.00011 -0.00005 0.00014 -0.00031 -0.00001 -0.00005 0.00024 0.00007 0.00008 0.00010 0.00011 -0.00011 -0.00033 0.00035 0.00013 -0.00032 -0.00014 -0.00010 0.00008 0.00004 0.00005 0.00006 -0.00013 -0.00012 -0.00011 -0.00021 -0.00027 0.00016 -0.00018 0.00018 0.00012 0.00018 0.00019 -0.00012 -0.00012 -0.00002 0.00002 0.00008 0.00007 -0.00007 0.00007 -0.00002 0.00000 -0.00001 -0.00001 0.00010 -0.00001 -0.00006 0.00000 0.00000 0.00006 -0.00003 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00020 0.00017 -0.00006 -0.00013 0.00001 0.00019 -0.00029 -0.00044 -0.00009 0.00078 -0.00016 -0.00003 0.00032 -0.00006 0.00001 -0.00013 -0.00011 0.00003 -0.00008 0.00015 -0.00015 -0.00011 -0.00005 -0.00006 0.00021 -0.00025 -0.00006 -0.00057 0.00013 0.00051 0.00001 -0.00003 0.00003 -0.00025 0.00013 -0.00015 0.00006 0.00008 -0.00003 0.00012 -0.00009 0.00005 -0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00003 0.00007 0.00004 -0.00005 -0.00004 -0.00005 0.00341 0.00369 0.00340 0.00369 0.00357 0.00386 -0.00209 -0.00157 -0.00185 -0.00133 -0.00186 -0.00134 -0.00173 -0.00018 -0.00197 -0.00043 -0.00204 -0.00050 0.00031 0.00038 -0.00017 -0.00019 0.00167 0.00121 0.00021 0.00000 0.00131 0.00169 -0.00028 0.00010 0.00036 -0.00001 0.00001 -0.00001 0.00005 -0.00011 -0.00003 -0.00001 -0.00032 -0.00005 -0.00007 0.00020 -0.00004 -0.00017 0.00023 0.00009 -0.00011 -0.00035 0.00028 0.00004 -0.00030 -0.00012 -0.00006 0.00012 0.00016 0.00016 0.00017 -0.00001 -0.00002 -0.00001 3.71536 3.02339 3.37406 3.29115 3.39745 2.87173 2.87551 2.83479 2.82874 2.60439 1.94076 2.59624 2.56757 2.61316 2.56728 2.86530 2.06623 2.07403 2.07286 2.06668 2.88431 2.06873 2.06878 2.06739 2.07358 2.70716 2.66674 2.84792 2.06854 2.08908 2.07846 2.08889 2.06100 1.99948 1.81177 1.76484 1.79983 2.02744 2.03298 2.03965 2.25007 2.22957 2.28514 1.94680 2.04686 2.04438 2.03828 1.98563 2.05279 2.09611 2.04081 2.02931 2.06069 1.98404 2.04516 2.09765 2.02285 2.03929 1.98353 2.03232 2.08999 2.05252 2.00326 2.05905 2.10592 2.03217 2.02002 2.07035 2.13365 2.07911 2.08448 2.10258 2.09612 2.08667 2.04058 2.15592 2.22161 2.02937 2.03219 1.94131 1.89987 1.94095 1.90836 1.86401 1.90886 0.37073 -0.81300 2.56647 1.38273 -1.61395 -2.79768 3.12661 -1.74363 0.89042 2.30337 -1.04257 0.37038 3.13853 -0.10837 -0.98537 2.05092 0.92717 -2.31973 2.45414 -0.00528 -0.00677 -2.46328 0.18790 -2.29119 2.24976 -0.22660 -0.23508 2.92021 3.01674 -0.11116 3.13389 -0.02096 0.01670 -3.13030 -0.01027 3.13612 -0.00062 -3.13679 -2.61566 0.00379 0.00681 2.62626 -2.62834 -0.02517 0.01876 2.62193 -0.00401 3.13895 -3.13184 0.01112 -3.13512 0.00134 0.00510 3.14156 -2.09632 0.00745 2.11161 1.05028 -3.12914 -1.02497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000021 0.008757 0.002318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.003177e-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 1 2 2 2 2 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 17 17 17 14 3 4 5 6 9 10 11 12 13 26 13 16 15 16 10 18 19 20 21 12 22 23 24 25 14 15 17 27 28 29 30 1.9662 1.6001 1.7854 1.7417 1.7978 1.5196 1.5216 1.5 1.497 1.3782 1.027 1.3739 1.3587 1.3828 1.3586 1.5162 1.0934 1.0975 1.0969 1.0936 1.5263 1.0947 1.0948 1.094 1.0973 1.4325 1.4112 1.5071 1.0946 1.1055 1.0999 1.1054 -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 = 0.0001|-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 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 3 3 3 4 4 5 2 2 2 2 2 2 13 13 15 4 4 10 10 18 4 4 9 9 20 5 5 12 12 22 5 5 11 11 24 6 6 7 1 1 13 8 8 14 7 7 8 15 15 15 28 28 29 2 2 2 2 2 2 4 4 5 5 6 6 6 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 5 6 5 6 6 9 10 11 12 13 26 26 16 16 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 7 14 14 13 15 15 14 17 17 8 27 27 28 29 30 29 30 30 118.0983 114.552 103.8103 101.1252 103.1219 116.153 116.4976 116.8887 128.9249 127.7 130.9381 111.5453 117.258 117.1375 116.7841 113.7756 117.6226 120.0963 116.9339 116.2624 118.0773 113.6837 117.1819 120.19 115.8886 116.8569 113.6516 116.4763 119.7401 117.5715 114.7782 117.9767 120.6586 116.4492 115.7311 118.6307 122.2456 119.1194 119.4338 120.4621 120.104 119.5548 116.9179 123.5266 127.2886 116.2771 116.4336 111.2273 108.8507 111.2057 109.3438 106.8022 109.3724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 2 2 26 26 16 16 13 13 16 16 15 15 18 18 19 19 22 22 23 23 6 6 7 7 1 1 13 13 8 8 8 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 10 10 11 11 12 12 13 13 13 13 13 13 16 16 15 15 16 16 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 9 10 9 10 9 10 11 12 11 12 11 12 13 26 13 26 13 26 18 19 20 21 22 23 24 25 7 14 7 14 6 14 8 27 14 17 7 27 20 21 20 21 24 25 24 25 1 15 1 15 8 17 8 17 28 29 30 28 29 21.0461 -46.7933 146.8526 79.0132 -92.6769 -160.5163 179.2613 -99.8124 51.1236 132.0499 -59.6284 21.298 179.9233 -6.1987 -56.3445 117.5335 53.2396 -132.8824 140.594 -0.3246 -0.3781 -141.1249 10.6699 -131.3447 128.8898 -12.9831 -13.5444 167.2184 172.8624 -6.3749 179.5383 -1.2002 0.9566 -179.3524 -0.5915 179.6928 -0.0336 -179.7242 -149.8481 0.2196 0.3943 150.462 -150.5905 -1.432 1.0616 150.2202 -0.2233 179.8685 -179.457 0.6349 -179.6119 0.0839 0.2953 179.9912 -120.1195 0.4177 120.977 60.1772 -179.2855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.0069609999999 AuxInfo=1/0/N:17,9,10,11,12,16,15,14,13,1,8,7,6,4,5,3,2/E:(2,3,4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.4/rA:30BrP4O1NNNN2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749253 0.000000 5.075968 1.488253 0.000000 5.414710 1.760737 2.753396 0.000000 5.921315 1.739548 2.709556 2.787029 0.000000 3.037269 1.783617 2.583521 2.812714 2.931114 0.000000 4.131700 3.142921 4.517740 3.256001 3.385785 2.382778 0.000000 4.159397 5.413998 6.647582 5.367203 5.781315 4.169509 2.426115 0.000000 6.100146 2.782575 3.087185 1.496415 3.983311 3.856998 4.644280 6.554435 0.000000 6.891016 2.800732 3.447481 1.496184 3.306527 4.224568 4.514089 6.648353 1.513888 0.000000 6.520833 2.871013 4.107897 3.282034 1.492389 3.697902 3.082563 5.345571 4.639968 3.675167 0.000000 5.948500 2.866728 3.850717 3.978167 1.491677 3.307829 3.248382 5.388741 5.323331 4.655867 1.516097 0.000000 2.832122 2.824925 3.902836 3.310084 3.604790 1.378898 1.382160 2.790669 4.502767 4.764173 3.847584 3.624951 0.000000 1.874839 4.116517 4.973278 4.532072 4.993951 2.438186 2.429620 2.404330 5.541210 6.015369 5.215777 4.877060 1.425153 0.000000 2.890533 5.254702 6.266410 5.423088 5.923500 3.707994 2.802425 1.371437 6.481341 6.842616 5.827155 5.627339 2.442369 1.403895 0.000000 4.583535 4.494464 5.862961 4.389005 4.641014 3.604077 1.361242 1.362912 5.703878 5.563445 4.055493 4.295012 2.339050 2.709992 2.341098 0.000000 3.233850 6.609649 7.491322 6.780504 7.359637 4.967815 4.286757 2.445213 7.717363 8.211756 7.299867 7.022242 3.824155 2.530239 1.485171 3.691507 0.000000 6.229014 3.661331 4.027831 2.192996 4.917307 4.397746 4.953241 6.551022 1.096444 2.273246 5.412808 6.166692 4.819552 5.671968 6.478856 5.829100 7.610206 0.000000 6.182755 2.947417 2.687625 2.275650 4.276535 4.059034 5.327738 7.262199 1.098318 2.278321 5.210584 5.671788 4.957375 5.934886 7.022001 6.477630 8.200509 1.810431 0.000000 7.497294 2.987968 3.375449 2.279654 3.127724 4.661310 5.135638 7.413826 2.278005 1.094916 3.641378 4.548125 5.372948 6.696606 7.600376 6.266292 9.002302 3.186164 2.633951 0.000000 7.518146 3.683754 4.504957 2.190047 3.954615 4.944854 4.736323 6.707986 2.272184 1.097117 3.925340 5.146949 5.232515 6.449679 7.087904 5.584779 8.453449 2.617311 3.189408 1.805210 0.000000 6.249759 3.116188 4.536325 3.086214 2.273374 3.636958 2.389066 4.526727 4.516176 3.627724 1.097690 2.280639 3.437876 4.741646 5.164796 3.182976 6.639726 5.101046 5.263808 3.894959 3.671986 0.000000 7.610572 3.697366 4.786889 3.923065 2.185514 4.744025 4.094030 6.277369 5.124554 3.915059 1.096231 2.272688 4.930269 6.298739 6.858152 4.948391 8.330946 5.918779 5.696841 3.672984 4.014186 1.812201 0.000000 6.751481 3.691728 4.402036 4.911217 2.186247 4.216972 4.309895 6.340569 6.165912 5.426086 2.276334 1.097208 4.629382 5.810561 6.563100 5.286005 7.907357 7.078484 6.412410 5.130519 5.938049 3.192970 2.618969 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8.028587 5.848912 4.788717 2.546620 8.432278 8.827922 7.785815 7.607011 4.601357 3.450979 2.159184 3.907078 1.103488 8.271880 9.007137 9.648575 8.952716 7.036518 8.763169 8.487010 6.688566 6.046639 4.559948 1.778003 0.000000 3.137172 6.830285 7.595208 6.873504 7.799097 5.205978 4.813226 3.184917 7.622384 8.296460 7.859139 7.647601 4.195329 2.860249 2.147011 4.347062 1.102607 7.396504 8.054102 9.144129 8.555266 7.190530 8.900409 8.575397 6.784694 5.172620 5.237683 1.771766 1.777356 0.000000 0.5257280 0.2227975 0.1929941 -14.02116 -14.01109 -10.01366 -9.97844 -9.97697 -9.97389 -9.94652 -9.94647 -9.94353 -9.93980 -9.90359 -6.46265 -4.67888 -4.67850 -4.67752 -0.94825 -0.92844 -0.89755 -0.89431 -0.86954 -0.82385 -0.79626 -0.72097 -0.68100 -0.66393 -0.61022 -0.60561 -0.58467 -0.57464 -0.56977 -0.53142 -0.50824 -0.50122 -0.48272 -0.45948 -0.44216 -0.43327 -0.42600 -0.42240 -0.41886 -0.38024 -0.37424 -0.35544 -0.35108 -0.34882 -0.34362 -0.34053 -0.33797 -0.32664 -0.31444 -0.31076 -0.30540 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0.50515 0.22979 0.50565 0.24367 -1.2416 0.7096 -1.6772 2.2041 -118.9215 -110.1878 -117.3610 6.4951 -17.4721 4.7177 -3.4314 5.3023 -1.8709 6.4951 -17.4721 4.7177 -36.2101 59.6641 -140.1806 20.6444 17.3961 -67.4099 -4.8648 29.0030 -49.1042 13.9268 -4260.8587 -1291.1620 -1273.5182 173.7224 93.1902 114.9123 165.4359 254.5454 124.3951 -946.8121 -997.3558 -420.5320 109.4540 82.3085 71.2803 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 0 305.0069609999999 AuxInfo=1/0/N:17,9,10,11,12,16,15,14,13,1,8,7,6,4,5,3,2/E:(2,3,4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.4/rA:30BrP4O1NNNN2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.898350 0.000000 5.214467 1.600050 0.000000 5.567323 1.785393 2.904950 0.000000 6.146920 1.741696 2.812402 2.724179 0.000000 3.181456 1.797761 2.676826 2.806587 3.004277 0.000000 4.229853 3.232246 4.678734 3.439231 3.450582 2.366787 0.000000 4.236131 5.520499 6.814613 5.582401 5.862229 4.190000 2.434801 0.000000 5.881241 2.813838 3.256940 1.519587 4.061862 3.658252 4.671410 6.544392 0.000000 6.931177 2.821340 3.409615 1.521559 3.431037 4.206041 4.897788 7.043930 1.516215 0.000000 6.740855 2.926851 4.253492 3.322233 1.500004 3.761380 3.160933 5.425874 4.813084 4.064279 0.000000 6.339687 2.909167 3.891550 4.032510 1.496970 3.513489 3.455360 5.627686 5.444145 4.887157 1.526257 0.000000 2.947266 2.894579 4.029562 3.427696 3.689256 1.378248 1.373863 2.812027 4.387938 4.943869 3.933028 3.867389 0.000000 1.966195 4.188988 5.085299 4.653078 5.094980 2.461422 2.419740 2.414258 5.362957 6.154839 5.313073 5.151817 1.432536 0.000000 2.944614 5.351508 6.406380 5.602190 6.026426 3.737010 2.809023 1.382788 6.372765 7.104988 5.928800 5.904228 2.464056 1.411195 0.000000 4.657291 4.585516 6.024237 4.600085 4.696133 3.590854 1.358659 1.358585 5.749481 6.016530 4.121693 4.492092 2.331583 2.691158 2.334737 0.000000 3.269919 6.730916 7.646561 6.978075 7.493577 5.031739 4.314750 2.463796 7.594508 8.460942 7.426357 7.332923 3.873295 2.571403 1.507082 3.701908 0.000000 6.012415 3.691333 4.262462 2.201000 4.912555 4.195556 4.888157 6.455896 1.093410 2.270930 5.455106 6.217887 4.658233 5.456488 6.311306 5.774855 7.437188 0.000000 5.659599 2.893429 2.782799 2.249495 4.365221 3.671064 5.181057 7.027902 1.097525 2.238527 5.374545 5.738910 4.630478 5.500893 6.658223 6.331765 7.801401 1.860673 0.000000 7.376068 2.913045 3.078893 2.255983 3.356808 4.546983 5.521511 7.791373 2.240905 1.096916 4.232260 4.843766 5.486342 6.741365 7.794841 6.734568 9.165071 3.166343 2.514453 0.000000 7.701716 3.699389 4.462761 2.201828 3.995481 5.000960 5.253395 7.303470 2.272153 1.093643 4.274449 5.358182 5.533201 6.742973 7.537221 6.223258 8.902478 2.614473 3.167186 1.856571 0.000000 6.287207 3.119301 4.643042 3.197111 2.220839 3.536288 2.328673 4.482083 4.706100 4.179049 1.094730 2.240024 3.357802 4.667715 5.112531 3.141916 6.608343 5.157820 5.380475 4.607512 4.301283 0.000000 7.812774 3.720089 4.916485 3.868518 2.183153 4.784626 4.151103 6.339835 5.272530 4.249627 1.094781 2.277231 4.992205 6.375145 6.941065 4.999957 8.439475 5.911273 5.898210 4.322079 4.257360 1.872547 0.000000 7.207606 3.705180 4.383092 4.901762 2.193294 4.449518 4.530550 6.624556 6.248697 5.555293 2.286747 1.094016 4.898802 6.136571 6.895258 5.511891 8.287072 7.096282 6.471858 5.328208 6.017727 3.173122 2.627279 0.000000 5.576942 3.114863 4.113552 4.352795 2.232959 3.111624 2.942540 4.874077 5.743972 5.452840 2.241737 1.097291 3.244832 4.373140 5.071727 3.886702 6.440294 6.437906 5.988138 5.525408 5.982550 2.503176 3.167597 1.855604 0.000000 2.641288 2.375455 2.629288 3.482692 3.748086 1.027017 3.279803 4.762010 4.008335 4.750708 4.683130 4.245311 2.061774 2.632557 4.032216 4.389241 5.120235 4.553163 3.744053 4.985996 5.650103 4.542273 5.690106 5.066420 3.793614 0.000000 5.751908 5.156722 6.684713 5.010921 4.961493 4.452205 2.088295 2.089973 6.241079 6.297864 4.070220 4.662889 3.310368 3.785781 3.316686 1.094623 4.552924 6.240922 6.945377 7.033355 6.335351 3.028760 4.773693 5.619117 4.197929 5.332008 0.000000 3.168935 7.045077 7.816063 7.538292 7.787709 5.280983 4.839296 3.205482 8.177820 9.038730 7.815487 7.507749 4.252280 2.908410 2.167913 4.356793 1.105485 8.127792 8.273322 9.649348 9.569219 7.096353 8.863626 8.382427 6.533794 5.224738 5.234760 0.000000 4.363637 7.480667 8.519352 7.613346 8.092168 5.860236 4.752468 2.495878 8.297168 9.084612 7.836139 7.844423 4.596127 3.449023 2.133577 3.851690 1.099868 8.076032 8.609159 9.842896 9.421978 6.941498 8.794548 8.795155 6.958940 6.067183 4.491154 1.799249 0.000000 3.146336 6.961583 7.774564 7.066540 7.931822 5.272004 4.844316 3.210282 7.466898 8.490288 7.980950 7.956010 4.246025 2.898921 2.167567 4.362829 1.105387 7.203270 7.618443 9.229286 8.944656 7.163347 8.990963 8.943691 7.125934 5.246906 5.243817 1.774952 1.799487 0.000000 0.5012151 0.2154226 0.1833437 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8646 NPrTT= 42866 LenC2= 7896 LenP2D= 25345. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 1.74D-03 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 199 199 199 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1052.81580733596 -1052.53659529843 0.279212037538 -1053.02052883621 -0.483933537788 -1053.19618057721 -0.175651740998 -1053.23160327555 -0.035422698342 -1053.23804531937 -0.006442043813 -1053.23904003116 -0.000994711796 -1053.23932615090 -0.000286119736 -1053.23934086064 -0.000014709740 -1053.23934679633 -0.000005935693 -1053.23934802724 -0.000001230910 -1053.23934830382 -0.000000276576 -1053.23934832955 -0.000000025735 -1053.23934833176 -0.000000002206 -1053.23934833206 -0.000000000302 -1053.23934833206 0.000000000002 -1053.23934833 16 1.040725853898e+03 -5.162347187951e+03 1.719912496048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 939524096 MDV= 716444782 LenX= 716444782 LenY= 716402316 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.88472167e-01 2.79186449e-01 -6.59865225e-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 35 15 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010896828 -0.018849327 0.027012143 -0.048644356 0.049698210 -0.058347154 0.056117740 -0.060670267 0.082223011 -0.005214658 0.006415104 0.000176051 -0.003233390 -0.002571747 -0.004905576 -0.003873701 -0.003175438 0.000150894 0.000830750 -0.003928068 0.003212938 0.001461048 0.006494959 -0.010090423 0.000267639 -0.016538277 -0.005353663 0.007571220 -0.000926248 -0.016499540 0.004461698 0.011391638 -0.014941886 0.003445385 0.014623478 0.005373644 -0.001242607 0.006941817 -0.002743941 0.009083442 0.012103904 -0.019326499 0.002518498 0.002863678 -0.002895541 -0.000930753 -0.002980579 0.004228552 -0.017209402 -0.001035288 0.001071007 -0.000878133 0.003619235 -0.002732046 0.002213144 0.008590833 0.003676094 -0.000831504 -0.000896914 0.009012093 -0.003343447 -0.001625472 0.000207986 -0.003656186 -0.004638093 0.009717748 0.003638461 0.001031833 0.004225667 0.002625669 -0.001350363 -0.002455732 -0.003381410 -0.007456609 -0.003984862 0.004791353 0.008447376 -0.014446206 -0.001285671 -0.003394996 0.005052806 0.000093225 -0.000499195 0.003183817 0.005384396 0.000989039 -0.001378901 0.000118376 -0.002674222 0.001577519 0.082223011 0.017150963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.26172432080 -1053.26176800293 -0.000043682132 -1053.26176735060 0.000000652325 -1053.26176832288 -0.000000972275 -1053.26176834643 -0.000000023548 -1053.26176837246 -0.000000026037 -1053.26176837328 -0.000000000820 -1053.26176837333 -0.000000000048 -1053.26176837335 -0.000000000016 -1053.26176837 9 1.040140419990e+03 -5.118151897120e+03 1.698166264133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 939524096 MDV= 716444782 LenX= 716444782 LenY= 716402316 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00512 -0.00608 -0.01090 -0.00135 0.00219 -0.00470 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 19 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|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 1.21574 0.79458 1.36516 1.18033 1.11344 0.52181 0.39791 0.34047 0.02306 0.01837 0.01563 0.74224 1.22733 0.95403 1.02719 1.02728 0.28978 1.82740 1.83115 1.83111 0.16649 0.16519 0.16479 0.53020 0.57947 0.58403 0.31292 0.27124 0.19236 1.13271 0.85906 0.96377 1.00330 1.15171 1.12064 1.04393 0.45953 0.45847 0.40917 1.15991 0.83022 0.86789 0.92808 0.98554 0.91529 0.98352 0.27379 0.17508 0.29582 1.15965 0.83053 0.84438 0.90147 1.13573 0.86691 0.95727 0.43509 0.08315 0.22158 1.15920 0.83105 0.80532 0.86439 0.94627 1.11210 1.04187 0.26668 0.40770 0.33244 1.15972 0.83030 0.88406 0.75062 1.11649 0.90644 0.91902 0.23348 0.17630 0.10444 1.15983 0.83023 0.89546 0.75139 1.06444 0.91226 0.93508 0.13211 0.20404 0.16703 1.17433 0.81432 0.75331 0.60519 0.88499 0.77890 0.96853 0.12715 0.05961 0.22650 1.17434 0.81432 0.75439 0.60297 0.83207 0.84112 0.95613 0.08468 0.11007 0.20286 1.17435 0.81426 0.75860 0.60729 0.98081 0.79628 0.84938 0.21130 0.12175 0.06786 1.17434 0.81433 0.75498 0.60229 0.95912 0.78067 0.88970 0.20978 0.10440 0.10010 1.17440 0.81411 0.77857 0.19374 0.88974 0.82311 0.83785 -0.05035 0.06950 0.02449 1.17445 0.81386 0.73171 0.76963 0.92115 0.82456 0.80699 0.08661 0.17179 0.13379 1.17450 0.81399 0.77625 0.32097 0.93542 0.78678 0.80825 -0.05327 0.09640 0.05857 1.17444 0.81420 0.78384 0.46665 0.85170 0.83883 0.87467 0.20704 0.18292 0.17730 1.17418 0.81430 0.72485 0.72995 0.86130 0.93821 0.94233 0.14467 0.21543 0.21937 0.51344 0.23608 0.50755 0.22504 0.50921 0.22872 0.51350 0.23720 0.50316 0.19867 0.51413 0.24367 0.51348 0.23471 0.51082 0.23670 0.47761 0.16378 0.51469 0.23640 0.50427 0.24514 0.50645 0.23171 0.50429 0.24479 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 Br P O N N N N N C C C C C C C C C H H H H H H H H H H H H H 0.013483 1.275810 -0.602289 -0.415130 -0.435751 -0.767020 -0.080872 -0.051880 -0.392844 -0.372937 -0.381893 -0.389715 0.444841 -0.434544 0.282141 -0.371611 -0.764577 0.250484 0.267414 0.262070 0.249301 0.298178 0.242200 0.251810 0.252476 0.358605 0.248908 0.250587 0.261840 0.250916 0.00000 -5.13554107e-01 2.30670541e-01 -7.29023477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3053 0.5863 -1.8530 2.3412 -119.4972 -108.5483 -119.4783 6.5128 -16.0173 5.1447 -3.6559 7.2930 -3.6371 6.5128 -16.0173 5.1447 -34.0150 65.4349 -135.7018 24.9012 17.0982 -65.8930 -6.9870 28.9865 -47.1451 15.2614 -4462.1246 -1459.9121 -1212.1983 131.4154 88.9004 81.1515 177.2429 252.4872 158.6108 -996.8217 -1012.0459 -421.3712 123.8505 85.2274 48.1298 0 -1053.2617684 9.131E-9 4.279E-5 -2.7180914,5.4221636,-2.7040722,4.8420774,-11.9084523,3.8249379 C01 [X(C9H13Br1N5O1P1)] -0.5135541 0.2306705 -0.7290235 @ 0.000005138 -0.000001954 0.000013484 0.000109291 -0.000075151 0.000191914 -0.000039086 0.000065561 -0.000102190 -0.000091419 0.000032591 -0.000109895 0.000045271 0.000006421 0.000081828 -0.000131194 -0.000039443 -0.000003820 0.000054426 -0.000011481 0.000018195 0.000029753 0.000020735 -0.000018510 0.000028619 -0.000059112 0.000016714 0.000063904 -0.000025242 0.000007247 -0.000014147 0.000054502 -0.000097300 -0.000031400 0.000007232 -0.000043625 0.000031121 0.000025005 -0.000022601 -0.000009322 -0.000021157 0.000043989 0.000009350 0.000017057 -0.000023607 -0.000062096 -0.000002546 -0.000014255 -0.000001964 -0.000000982 0.000002286 -0.000005837 0.000010586 -0.000002605 -0.000008633 0.000008381 0.000007680 -0.000004502 0.000005942 0.000007180 -0.000012751 -0.000000132 -0.000004782 -0.000018501 -0.000006253 0.000037348 0.000015819 -0.000014900 0.000018889 0.000008028 0.000002525 -0.000003784 -0.000000675 0.000002957 0.000001607 0.000033534 0.000006587 -0.000020488 0.000003799 -0.000003005 0.000008838 -0.000003559 -0.000000589 0.000007852 0.000001449 0.000001224 -0.000001412 -0.000004413 -0.000005360 0.000003823 305.0069609999999 AuxInfo=1/0/N:17,9,10,11,12,16,15,14,13,1,8,7,6,4,5,3,2/E:(2,3,4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.4/rA:30BrP4O1NNNN2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000200783 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H13BrN5OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0069609999999 0 1 AuxInfo=1/0/N:17,9,10,11,12,16,15,14,13,1,8,7,6,4,5,3,2/E:(2,3,4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.4/rA:30BrP4O1NNNN2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10312.inp" -scrdir="/scratch/" chk=000200783-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 000200783 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 79 31 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000198 0.000049 0.054769 0.017495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.502214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.5834116707 205 467 205 66 66 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 30 30 30 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 0 305.0069609999999 AuxInfo=1/0/N:17,9,10,11,12,16,15,14,13,1,8,7,6,4,5,3,2/E:(2,3,4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.4/rA:30BrP4O1NNNN2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.898351 0.000000 5.214468 1.600050 0.000000 5.567323 1.785393 2.904949 0.000000 6.146921 1.741696 2.812401 2.724178 0.000000 3.181456 1.797761 2.676825 2.806586 3.004277 0.000000 4.229854 3.232246 4.678734 3.439231 3.450582 2.366788 0.000000 4.236132 5.520499 6.814614 5.582401 5.862230 4.190001 2.434801 0.000000 5.881242 2.813838 3.256940 1.519587 4.061861 3.658252 4.671410 6.544393 0.000000 6.931178 2.821341 3.409615 1.521559 3.431036 4.206042 4.897788 7.043931 1.516215 0.000000 6.740855 2.926851 4.253492 3.322233 1.500004 3.761381 3.160932 5.425874 4.813084 4.064280 0.000000 6.339688 2.909167 3.891550 4.032510 1.496971 3.513490 3.455361 5.627686 5.444144 4.887158 1.526257 0.000000 2.947267 2.894579 4.029563 3.427696 3.689257 1.378249 1.373863 2.812027 4.387938 4.943870 3.933028 3.867390 0.000000 1.966195 4.188989 5.085299 4.653078 5.094980 2.461423 2.419741 2.414258 5.362957 6.154840 5.313073 5.151818 1.432536 0.000000 2.944614 5.351508 6.406380 5.602190 6.026426 3.737010 2.809024 1.382789 6.372765 7.104989 5.928800 5.904229 2.464056 1.411195 0.000000 4.657292 4.585516 6.024237 4.600084 4.696133 3.590854 1.358658 1.358586 5.749480 6.016530 4.121692 4.492093 2.331582 2.691158 2.334737 0.000000 3.269919 6.730916 7.646562 6.978074 7.493577 5.031739 4.314750 2.463795 7.594508 8.460942 7.426357 7.332924 3.873295 2.571403 1.507082 3.701908 0.000000 6.012416 3.691334 4.262462 2.201001 4.912555 4.195556 4.888157 6.455897 1.093410 2.270930 5.455106 6.217888 4.658234 5.456489 6.311306 5.774855 7.437188 0.000000 5.659600 2.893430 2.782799 2.249496 4.365220 3.671063 5.181057 7.027903 1.097526 2.238528 5.374545 5.738910 4.630478 5.500893 6.658224 6.331765 7.801401 1.860674 0.000000 7.376068 2.913044 3.078892 2.255983 3.356807 4.546983 5.521510 7.791373 2.240905 1.096916 4.232259 4.843765 5.486342 6.741366 7.794841 6.734567 9.165071 3.166344 2.514454 0.000000 7.701716 3.699388 4.462760 2.201828 3.995480 5.000959 5.253394 7.303470 2.272152 1.093642 4.274449 5.358182 5.533200 6.742973 7.537221 6.223256 8.902477 2.614473 3.167186 1.856571 0.000000 6.287208 3.119302 4.643042 3.197111 2.220840 3.536289 2.328673 4.482083 4.706100 4.179050 1.094730 2.240024 3.357802 4.667715 5.112532 3.141916 6.608343 5.157820 5.380476 4.607512 4.301282 0.000000 7.812774 3.720089 4.916485 3.868517 2.183153 4.784627 4.151103 6.339835 5.272529 4.249627 1.094781 2.277230 4.992205 6.375145 6.941065 4.999957 8.439474 5.911273 5.898210 4.322078 4.257359 1.872547 0.000000 7.207606 3.705179 4.383091 4.901762 2.193294 4.449518 4.530550 6.624556 6.248696 5.555293 2.286747 1.094015 4.898803 6.136571 6.895258 5.511891 8.287072 7.096282 6.471858 5.328208 6.017726 3.173122 2.627279 0.000000 5.576943 3.114863 4.113551 4.352794 2.232959 3.111624 2.942540 4.874077 5.743972 5.452840 2.241736 1.097291 3.244833 4.373140 5.071727 3.886702 6.440294 6.437906 5.988138 5.525408 5.982549 2.503176 3.167596 1.855604 0.000000 2.641288 2.375455 2.629289 3.482692 3.748086 1.027016 3.279803 4.762010 4.008336 4.750709 4.683130 4.245311 2.061773 2.632557 4.032215 4.389240 5.120235 4.553163 3.744053 4.985996 5.650102 4.542273 5.690106 5.066420 3.793614 0.000000 5.751908 5.156723 6.684713 5.010921 4.961494 4.452205 2.088295 2.089972 6.241079 6.297864 4.070220 4.662890 3.310367 3.785781 3.316686 1.094623 4.552923 6.240923 6.945377 7.033355 6.335351 3.028760 4.773693 5.619117 4.197929 5.332007 0.000000 3.168935 7.045077 7.816063 7.538291 7.787709 5.280983 4.839296 3.205481 8.177819 9.038730 7.815486 7.507750 4.252279 2.908410 2.167913 4.356793 1.105486 8.127793 8.273322 9.649348 9.569218 7.096353 8.863625 8.382426 6.533794 5.224737 5.234759 0.000000 4.363637 7.480667 8.519352 7.613345 8.092168 5.860236 4.752468 2.495877 8.297167 9.084611 7.836138 7.844424 4.596126 3.449023 2.133577 3.851690 1.099868 8.076032 8.609158 9.842896 9.421977 6.941498 8.794547 8.795154 6.958939 6.067182 4.491153 1.799250 0.000000 3.146336 6.961583 7.774564 7.066539 7.931822 5.272004 4.844316 3.210281 7.466898 8.490288 7.980950 7.956010 4.246025 2.898921 2.167567 4.362829 1.105386 7.203271 7.618443 9.229286 8.944655 7.163347 8.990963 8.943690 7.125934 5.246905 5.243816 1.774952 1.799486 0.000000 C9H13BrN5OP 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 0 305.0069609999999 AuxInfo=1/0/N:17,9,10,11,12,16,15,14,13,1,8,7,6,4,5,3,2/E:(2,3,4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,11.2,12.2,16.1,17.4/rA:30BrP4O1NNNN2N2CCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5012151 0.2154225 0.1833437 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= 8646 NPrTT= 42866 LenC2= 7896 LenP2D= 25345. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 1.74D-03 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 199 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1052.83653255613 -1052.34856628415 0.487966271978 -1052.98263160234 -0.634065318193 -1053.20948136060 -0.226849758258 -1053.25061295350 -0.041131592899 -1053.25968622422 -0.009073270725 -1053.26119283510 -0.001506610882 -1053.26164197296 -0.000449137855 -1053.26171111300 -0.000069140042 -1053.26173612808 -0.000025015083 -1053.26174046653 -0.000004338449 -1053.26174102968 -0.000000563150 -1053.26174111470 -0.000000085020 -1053.26174112439 -0.000000009691 -1053.26174112511 -0.000000000716 -1053.26174112516 -0.000000000045 -1053.26174112511 0.000000000050 -1053.26174113 17 1.040140512862e+03 -5.118151979086e+03 1.698166313429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450456. IVT= 147481 IEndB= 147481 NGot= 939524096 MDV= 716444446 LenX= 716444446 LenY= 716401980 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523587 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227312105. 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 9.86D-15 1.08D-09 XBig12= 3.81D+02 8.41D+00. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.86D-15 1.08D-09 XBig12= 1.19D+02 1.95D+00. 90 vectors produced by pass 2 Test12= 9.86D-15 1.08D-09 XBig12= 8.07D-01 1.11D-01. 90 vectors produced by pass 3 Test12= 9.86D-15 1.08D-09 XBig12= 4.15D-04 3.68D-03. 73 vectors produced by pass 4 Test12= 9.86D-15 1.08D-09 XBig12= 5.99D-08 2.41D-05. 10 vectors produced by pass 5 Test12= 9.86D-15 1.08D-09 XBig12= 8.65D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 9.86D-15 1.08D-09 XBig12= 1.24D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.081 -4.195 188.624 4.130 11.303 129.077 347.160 -9.513 398.610 16.384 65.817 224.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2046.300S Sat Nov 4 19:02:41 2017 -76.49146 -18.73039 -14.04448 -14.02705 -14.02646 -14.02563 -14.01667 -10.02040 -9.98275 -9.98241 -9.98067 -9.94961 -9.94631 -9.94521 -9.94169 -9.90688 -6.46188 -4.67881 -4.67768 -4.67721 -0.93730 -0.91728 -0.89083 -0.87800 -0.86050 -0.82145 -0.78526 -0.72151 -0.68330 -0.66609 -0.61139 -0.60619 -0.58667 -0.57154 -0.56878 -0.53044 -0.51242 -0.50010 -0.47762 -0.45718 -0.44969 -0.43464 -0.42645 -0.41889 -0.41450 -0.38136 -0.37228 -0.35917 -0.35409 -0.34875 -0.34734 -0.34362 -0.33652 -0.32316 -0.31358 -0.30638 -0.30273 -0.28482 -0.26750 -0.26521 -0.25158 -0.23440 -0.22841 -0.21924 -0.21647 -0.21129 -0.08278 -0.07174 -0.06839 -0.02821 0.01092 0.02396 0.02639 0.03396 0.03573 0.04137 0.05256 0.05474 0.06573 0.07888 0.08429 0.09704 0.10253 0.11413 0.12085 0.12479 0.13100 0.13955 0.14484 0.14869 0.17018 0.17849 0.18071 0.18469 0.19934 0.20331 0.21138 0.21860 0.22745 0.23795 0.24187 0.24298 0.24867 0.25824 0.26173 0.27114 0.27654 0.27929 0.28568 0.29864 0.30638 0.30893 0.31956 0.32559 0.33557 0.34401 0.34885 0.35723 0.36628 0.36849 0.37599 0.38473 0.38979 0.39252 0.40448 0.41550 0.41612 0.44525 0.44587 0.45440 0.45909 0.48724 0.50112 0.50811 0.52575 0.53955 0.54546 0.55666 0.57837 0.59727 0.60374 0.61494 0.63658 0.64779 0.68035 0.69000 0.70637 0.72798 0.73793 0.77432 0.78385 0.80431 0.80945 0.84019 0.84448 0.88125 0.89348 0.90992 0.91983 0.92537 0.92936 0.93338 0.95092 0.99693 1.01248 1.05449 1.06149 1.07378 1.09233 1.10383 1.11239 1.12065 1.18039 1.19840 1.21910 1.24728 1.25881 1.28826 1.29516 1.32558 1.39544 1.49507 1.51351 1.64774 4.69076 4.73486 4.76119 6.26791 8.13463 22.30790 22.42877 22.45225 22.46301 22.53765 22.57339 22.58308 22.62331 22.68889 31.44711 31.46410 31.50270 31.52276 31.54673 41.53249 166.63687 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 Br P O N N N N N C C C C C C C C C H H H H H H H H H H H H H 0.013504 1.276178 -0.602343 -0.415177 -0.435862 -0.767197 -0.081038 -0.051891 -0.392808 -0.372963 -0.382102 -0.389708 0.445078 -0.434591 0.282126 -0.371497 -0.764562 0.250472 0.267414 0.262066 0.249285 0.298193 0.242278 0.251809 0.252487 0.358607 0.248896 0.250589 0.261838 0.250918 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 Br P O N N N N N C C C C C C C C C 0.013504 1.276178 -0.602343 -0.415177 -0.435862 -0.408589 -0.081038 -0.051891 0.125078 0.138388 0.158369 0.114588 0.445078 -0.434591 0.282126 -0.122601 -0.001217 0.00000 2.88849564e-01 6.58340485e-01 5.75656047e-01 2.13081198e+02 -4.19459491e+00 1.88623827e+02 4.13003199e+00 1.13034000e+01 1.29076974e+02 -8.2559 -4.4401 0.0008 0.0009 0.0012 6.3973 25.8633 31.8192 38.8566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8039 31.7470 38.8139 58.4614 79.9235 85.3361 99.1620 134.7511 146.1271 159.3618 163.7985 201.0685 220.1951 225.7116 241.9102 254.5274 287.8362 311.1293 351.1186 366.7748 405.8228 453.4282 505.6702 513.4558 533.9442 588.6866 603.9354 658.6193 663.2584 736.5173 769.5498 793.1282 808.3229 809.3054 824.3183 844.1841 883.1718 912.8594 933.9993 937.9281 959.4704 994.9691 1006.0641 1018.2971 1046.1554 1047.0171 1073.2163 1084.7772 1113.7824 1116.4751 1117.4095 1142.7438 1149.0796 1153.6103 1223.2455 1230.5047 1237.7183 1275.9608 1310.5510 1337.9943 1393.7447 1409.2899 1434.3289 1445.1397 1450.1328 1455.9005 1461.9892 1466.0991 1467.1607 1484.4051 1542.6454 2991.7830 3070.2860 3076.9517 3077.2637 3082.4769 3084.4623 3128.8833 3157.6630 3185.2018 3187.3740 3202.3146 3204.2155 3488.0780 6.6285 3.8429 3.5891 3.8996 4.3356 6.0877 4.0296 1.0302 5.4822 3.9269 4.4597 4.3843 5.3071 4.9019 5.7526 4.8684 6.6306 7.9258 5.0480 5.1186 4.3767 6.3653 3.6431 7.0924 6.0802 2.8034 4.1738 2.1726 4.3878 6.7101 7.0022 8.9468 1.0892 1.0994 6.0779 8.8637 4.5251 4.7702 2.9716 1.4736 5.1743 1.0586 1.1897 4.8267 1.5868 2.3637 1.2648 1.2583 1.3114 1.3142 1.3028 1.2690 1.4003 1.3918 6.7499 4.3488 3.3733 3.8085 2.8355 1.6676 1.2229 1.7816 1.3287 1.3717 1.0785 2.7472 1.0454 1.1667 1.2989 2.1934 7.5923 1.0381 1.0966 1.0501 1.0500 1.0579 1.0599 1.0991 1.0920 1.1180 1.1180 1.1184 1.1177 1.0755 0.0026 0.0023 0.0032 0.0079 0.0163 0.0261 0.0233 0.0110 0.0690 0.0588 0.0705 0.1044 0.1516 0.1471 0.1983 0.1858 0.3237 0.4520 0.3667 0.4057 0.4247 0.7711 0.5489 1.1017 1.0213 0.5724 0.8969 0.5553 1.1373 2.1446 2.4432 3.3159 0.4193 0.4243 2.4333 3.7217 2.0795 2.3420 1.5273 0.7638 2.8065 0.6174 0.7095 2.9488 1.0232 1.5267 0.8583 0.8724 0.9585 0.9652 0.9584 0.9764 1.0894 1.0913 5.9508 3.8796 3.0447 3.6532 2.8694 1.7590 1.3996 2.0848 1.6106 1.6879 1.3363 3.4308 1.3165 1.4775 1.6473 2.8476 10.6453 5.4745 6.0907 5.8577 5.8582 5.9221 5.9413 6.3399 6.4150 6.6829 6.6919 6.7576 6.7609 7.7097 0.7809 1.0736 1.3249 3.0819 0.5212 1.0326 1.2421 0.6309 7.0395 6.5628 5.2469 9.7340 1.2532 4.2489 9.5768 1.6000 3.4183 0.2587 5.9907 8.5164 16.0455 49.3727 4.4173 78.8153 2.0451 13.6122 14.3065 85.2225 64.5274 131.0243 25.2739 3.1843 32.6210 30.6519 7.6415 15.2690 167.9711 119.4515 53.7909 7.8082 90.8970 1.2526 15.2865 119.8071 8.3902 16.2554 4.2450 5.3512 5.6430 8.0069 8.6397 7.9464 1.4508 0.3902 64.6959 13.1952 54.7722 84.1453 2.3031 11.7343 29.6054 14.6128 48.0197 17.8009 6.6145 100.2377 17.0347 2.7110 29.4051 0.9495 702.6963 5.4144 9.5044 16.2434 16.9855 45.0656 25.2547 8.1282 13.4707 12.2189 1.1029 4.6694 9.5392 54.7397 35 15 8 7 7 7 7 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