Gaussian 09 GINC-KIMIK2070 CBGUSER 000200922 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 292.9962609999999 0 1 AuxInfo=1/0/N:9,10,11,12,14,15,16,13,1,7,8,6,4,5,3,2/E:(1,2,3,4)(5,6)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7s8;s7;s8;s1s14s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8271.inp" -scrdir="/scratch/" chk=000200922.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200922 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 79 31 16 14 14 14 14 14 12 12 12 12 12 12 12 12 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 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 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 (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 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 14 14 15 15 16 3 4 5 6 9 10 11 12 13 25 13 14 13 15 10 17 18 19 20 12 21 22 23 24 16 26 16 27 1.8809 1.4863 1.7604 1.7389 1.7838 1.4964 1.496 1.4925 1.492 1.3837 1.0482 1.3955 1.3477 1.3878 1.3537 1.5138 1.0966 1.0983 1.0949 1.0972 1.5159 1.0975 1.0964 1.0973 1.0945 1.4102 1.1007 1.4044 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 2 2 13 13 13 4 4 10 10 17 4 4 9 9 19 5 5 12 12 21 5 5 11 11 23 6 6 7 7 7 16 8 8 16 1 1 14 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 4 5 6 5 6 6 9 10 11 12 13 25 25 14 15 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 7 8 8 16 26 26 16 27 27 14 15 15 115.7767 114.2774 104.4892 105.5989 104.6089 111.7871 117.3339 118.7562 125.2213 124.6156 126.3493 115.8319 115.0946 117.4224 117.1572 114.6545 121.7985 120.2743 120.6561 111.114 122.4357 114.3866 120.8368 120.1267 110.8769 122.0799 114.288 120.71 120.0376 111.3344 114.4072 122.1 120.3433 120.3753 111.2748 116.7567 119.4246 123.7587 121.5403 116.6378 121.8214 121.8371 116.2691 121.8928 120.7953 120.9394 118.2653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 25 25 14 14 13 13 15 15 13 13 17 17 18 18 21 21 22 22 7 7 26 26 8 8 27 27 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 14 14 14 14 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 14 14 13 13 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 9 10 9 10 9 10 11 12 11 12 11 12 13 25 13 25 13 25 17 18 19 20 21 22 23 24 7 8 7 8 6 8 16 26 6 7 16 27 19 20 19 20 23 24 23 24 1 15 1 15 1 14 1 14 0.2587 -69.6699 127.7666 57.838 -114.1345 175.9369 172.1418 -111.3082 43.7365 120.2865 -69.4423 7.1077 -166.8177 -6.5488 -44.71 115.5589 69.0837 -130.6474 138.6948 0.0246 -2.3106 -141.0474 4.5713 -134.3602 133.107 -5.9191 158.8539 -23.855 -1.5405 175.7506 178.2449 1.0829 0.1519 179.9199 -178.7463 -1.6559 1.0068 -179.3685 -145.4665 0.2529 0.7223 146.4417 -146.3139 -0.1716 0.0181 146.1604 179.3361 -0.7303 -0.4198 179.5138 -179.9465 0.12 0.4498 -179.4837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 7381 NPrTT= 36668 LenC2= 6878 LenP2D= 22389. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.27D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00562 0.01031 0.01507 0.01847 0.01990 0.02066 0.02069 0.02116 0.02154 0.02192 0.02240 0.02331 0.03389 0.03474 0.03599 0.03967 0.04158 0.04258 0.04511 0.04641 0.04974 0.07827 0.08972 0.09174 0.10355 0.12003 0.12140 0.12302 0.12915 0.14590 0.15546 0.15956 0.16001 0.16102 0.16131 0.17608 0.17826 0.18261 0.19807 0.20315 0.23184 0.23656 0.24427 0.24971 0.25001 0.26576 0.26863 0.28172 0.28895 0.29729 0.30245 0.30564 0.31244 0.32633 0.33606 0.33687 0.33843 0.33872 0.33980 0.34005 0.34062 0.34087 0.34272 0.34358 0.39293 0.40996 0.43038 0.43720 0.45842 0.46876 0.48954 0.52193 0.54759 0.64897 RFO step: Lambda=-1.99419048D-07. 1 2 3 0.00168825 0.00000161 0.00000000 0.00000109 0.00000046 0.00000046 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 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 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 3.68358 3.02212 3.37288 3.29594 3.38519 2.87172 2.87393 2.83782 2.83065 2.61060 1.93894 2.60933 2.56572 2.59610 2.57146 2.86551 2.06628 2.07392 2.07276 2.06675 2.88407 2.06897 2.06909 2.06746 2.07393 2.67356 2.06891 2.66726 2.06907 2.06631 1.99632 1.82646 1.76150 1.79738 2.01501 2.03513 2.04277 2.24710 2.21521 2.30714 1.96879 1.99942 2.03839 2.03680 1.98628 2.05281 2.09600 2.04172 2.02863 2.06054 1.98452 2.04631 2.09754 2.02186 2.04255 1.98228 2.03971 2.08655 2.04865 2.00258 2.06049 2.10395 2.03894 2.01605 2.01423 2.08125 2.18761 2.12186 2.03894 2.12238 2.12499 2.03991 2.11824 2.11401 2.11309 2.05602 0.35152 -0.83446 2.54380 1.35781 -1.65229 -2.83827 -3.10334 -1.70381 0.94137 2.34091 -0.98195 0.41759 -3.10196 -0.10480 -0.93120 2.06596 0.97076 -2.31526 2.45180 -0.00736 -0.00700 -2.46222 0.16162 -2.31338 2.25299 -0.21720 2.90236 -0.25311 -0.09283 3.03488 -3.13338 0.02305 0.01109 -3.13394 3.11929 -0.03767 0.01835 -3.13293 -2.61571 0.00356 0.00684 2.62610 -2.62726 -0.02355 0.01902 2.62273 3.12635 -0.02771 -0.01164 3.11748 3.14135 0.01222 0.00988 -3.11926 -0.00006 -0.00022 -0.00008 -0.00005 -0.00004 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00006 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00005 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00004 -0.00044 -0.00048 -0.00037 -0.00012 -0.00017 0.00002 -0.00013 -0.00001 0.00007 0.00007 -0.00002 0.00008 0.00000 0.00015 -0.00001 0.00000 -0.00001 -0.00003 0.00029 0.00003 -0.00006 -0.00004 -0.00002 -0.00005 0.00002 -0.00007 0.00001 -0.00012 0.00017 -0.00035 0.00003 0.00000 0.00028 0.00017 0.00020 -0.00007 0.00024 -0.00038 0.00025 0.00003 0.00002 0.00001 0.00005 -0.00002 0.00003 -0.00020 0.00012 -0.00009 0.00002 -0.00005 -0.00001 0.00009 -0.00026 0.00013 -0.00033 0.00010 0.00026 0.00004 -0.00015 0.00012 -0.00036 0.00023 0.00011 -0.00002 -0.00009 0.00002 -0.00010 0.00008 0.00003 -0.00009 0.00006 0.00002 -0.00001 0.00000 0.00084 0.00057 0.00101 0.00074 0.00133 0.00106 -0.00070 -0.00038 -0.00068 -0.00036 -0.00081 -0.00049 0.00082 0.00003 0.00052 -0.00027 0.00068 -0.00011 -0.00020 -0.00046 0.00020 0.00013 0.00074 0.00045 -0.00005 -0.00031 -0.00126 -0.00116 -0.00048 -0.00038 -0.00011 -0.00021 0.00003 0.00007 0.00009 0.00020 -0.00001 0.00006 -0.00008 0.00001 -0.00013 -0.00004 -0.00022 -0.00017 -0.00008 -0.00002 0.00002 0.00013 -0.00003 0.00009 -0.00003 -0.00015 -0.00010 -0.00022 -0.00003 -0.00025 -0.00011 -0.00005 0.00012 -0.00016 -0.00003 -0.00004 -0.00010 0.00000 -0.00004 -0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 -0.00008 -0.00003 0.00010 0.00006 0.00009 -0.00015 0.00015 0.00028 0.00017 0.00049 -0.00025 0.00004 0.00025 -0.00001 -0.00001 0.00014 -0.00012 -0.00012 0.00012 -0.00002 0.00029 0.00020 -0.00025 -0.00008 -0.00001 -0.00011 -0.00010 -0.00007 0.00011 0.00009 0.00006 0.00009 0.00000 -0.00012 0.00000 0.00015 -0.00017 0.00002 0.00003 0.00003 -0.00006 0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00005 0.00140 0.00121 0.00135 0.00116 0.00125 0.00106 -0.00089 -0.00040 -0.00081 -0.00032 -0.00090 -0.00041 0.00027 0.00070 0.00026 0.00070 0.00033 0.00076 -0.00008 -0.00008 0.00052 -0.00013 0.00067 0.00079 -0.00011 -0.00031 0.00025 0.00020 -0.00018 -0.00023 0.00000 0.00005 0.00011 0.00010 -0.00019 -0.00024 0.00027 -0.00017 0.00069 -0.00002 0.00063 -0.00008 -0.00003 -0.00026 0.00027 0.00003 0.00002 -0.00006 0.00003 -0.00006 -0.00022 -0.00014 0.00023 0.00032 -0.00040 -0.00028 -0.00055 -0.00053 -0.00025 -0.00028 -0.00021 -0.00002 -0.00023 -0.00002 0.00003 0.00002 -0.00003 0.00010 -0.00002 0.00015 -0.00003 0.00001 -0.00001 0.00000 0.00029 0.00001 -0.00007 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00021 0.00014 -0.00025 0.00009 0.00010 0.00014 0.00033 0.00048 0.00010 0.00073 -0.00062 0.00029 0.00029 0.00001 0.00000 0.00020 -0.00014 -0.00009 -0.00008 0.00010 0.00021 0.00022 -0.00030 -0.00009 0.00008 -0.00037 0.00003 -0.00040 0.00021 0.00035 0.00010 -0.00007 0.00012 -0.00047 0.00023 0.00026 -0.00019 -0.00007 0.00006 -0.00008 0.00002 0.00005 -0.00008 0.00003 0.00005 0.00000 -0.00005 0.00224 0.00178 0.00236 0.00191 0.00258 0.00212 -0.00160 -0.00079 -0.00149 -0.00068 -0.00171 -0.00090 0.00108 0.00073 0.00079 0.00043 0.00100 0.00065 -0.00029 -0.00054 0.00072 0.00000 0.00141 0.00124 -0.00016 -0.00062 -0.00102 -0.00096 -0.00066 -0.00060 -0.00011 -0.00017 0.00014 0.00017 -0.00010 -0.00004 0.00027 -0.00010 0.00061 -0.00001 0.00050 -0.00012 -0.00025 -0.00043 0.00019 0.00001 0.00004 0.00007 0.00001 0.00004 -0.00026 -0.00029 0.00013 0.00010 3.68318 3.02184 3.37234 3.29541 3.38494 2.87143 2.87373 2.83780 2.83043 2.61058 1.93897 2.60935 2.56569 2.59620 2.57144 2.86565 2.06625 2.07394 2.07275 2.06676 2.88437 2.06898 2.06902 2.06743 2.07392 2.67354 2.06894 2.66723 2.06910 2.06610 1.99646 1.82621 1.76158 1.79748 2.01515 2.03546 2.04325 2.24720 2.21595 2.30652 1.96908 1.99971 2.03841 2.03680 1.98648 2.05267 2.09591 2.04164 2.02873 2.06074 1.98474 2.04601 2.09745 2.02194 2.04219 1.98231 2.03930 2.08676 2.04901 2.00268 2.06043 2.10407 2.03847 2.01628 2.01449 2.08106 2.18754 2.12192 2.03887 2.12240 2.12504 2.03983 2.11827 2.11405 2.11310 2.05597 0.35376 -0.83269 2.54616 1.35972 -1.64971 -2.83615 -3.10494 -1.70459 0.93988 2.34023 -0.98366 0.41669 -3.10087 -0.10406 -0.93042 2.06639 0.97176 -2.31461 2.45151 -0.00790 -0.00628 -2.46222 0.16303 -2.31214 2.25283 -0.21783 2.90134 -0.25407 -0.09349 3.03428 -3.13349 0.02289 0.01123 -3.13377 3.11920 -0.03770 0.01861 -3.13303 -2.61510 0.00354 0.00734 2.62598 -2.62750 -0.02398 0.01921 2.62274 3.12639 -0.02764 -0.01164 3.11752 3.14110 0.01193 0.01001 -3.11915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000027 0.007746 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.495119e-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 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 14 14 15 15 16 3 4 5 6 9 10 11 12 13 25 13 14 13 15 10 17 18 19 20 12 21 22 23 24 16 26 16 27 1.9493 1.5992 1.7849 1.7441 1.7914 1.5196 1.5208 1.5017 1.4979 1.3815 1.026 1.3808 1.3577 1.3738 1.3608 1.5164 1.0934 1.0975 1.0969 1.0937 1.5262 1.0949 1.0949 1.0941 1.0975 1.4148 1.0948 1.4115 1.0949 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 2 2 2 13 13 13 4 4 10 10 17 4 4 9 9 19 5 5 12 12 21 5 5 11 11 23 6 6 7 7 7 16 8 8 16 1 1 14 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 4 5 6 5 6 6 9 10 11 12 13 25 25 14 15 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 7 8 8 16 26 26 16 27 27 14 15 15 118.3906 114.3808 104.6485 100.9263 102.9822 115.4518 116.6045 117.042 128.7494 126.9224 132.1894 112.8032 114.5585 116.7914 116.7001 113.8056 117.6172 120.0919 116.9817 116.232 118.0601 113.7045 117.2451 120.1802 115.8439 117.0298 113.5765 116.8665 119.5506 117.3793 114.7393 118.0576 120.5476 116.8229 115.5109 115.407 119.247 125.3407 121.5736 116.8227 121.6034 121.7532 116.8782 121.3662 121.1237 121.0713 117.8011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 25 25 14 14 13 13 15 15 13 13 17 17 18 18 21 21 22 22 7 7 26 26 8 8 27 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 14 14 14 14 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 14 14 13 13 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 9 10 9 10 9 10 11 12 11 12 11 12 13 25 13 25 13 25 17 18 19 20 21 22 23 24 7 8 7 8 6 8 16 26 6 7 16 27 19 20 19 20 23 24 23 24 1 15 1 15 1 14 1 20.1408 -47.8113 145.7489 77.7968 -94.669 -162.6211 -177.8085 -97.6209 53.9364 134.1241 -56.2616 23.926 -177.729 -6.0043 -53.3541 118.3706 55.6205 -132.6548 140.4775 -0.4217 -0.4013 -141.0748 9.2601 -132.5469 129.0868 -12.4449 166.2929 -14.5022 -5.319 173.8858 -179.5295 1.3209 0.6352 -179.5617 178.7224 -2.1581 1.0513 -179.5036 -149.8689 0.2038 0.3917 150.4644 -150.5308 -1.3491 1.0897 150.2713 179.1268 -1.5876 -0.667 178.6187 179.9862 0.7001 0.5658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 292.9962609999999 AuxInfo=1/0/N:9,10,11,12,14,15,16,13,1,7,8,6,4,5,3,2/E:(1,2,3,4)(5,6)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7s8;s7;s8;s1s14s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.222923 0.000000 8.470494 1.486345 0.000000 6.983218 1.760402 2.753896 0.000000 7.523541 1.738920 2.712643 2.787325 0.000000 5.992241 1.783760 2.591854 2.804429 2.916877 0.000000 4.137158 4.046685 4.879581 4.428960 4.973071 2.366525 0.000000 4.141949 3.178052 4.550063 3.261405 3.421874 2.393177 2.454712 0.000000 8.106436 2.785241 3.093907 1.496435 3.974613 3.875316 5.433981 4.656325 0.000000 8.139377 2.805552 3.473712 1.496035 3.297839 4.219101 5.910499 4.496175 1.513824 0.000000 6.897224 2.871403 4.111509 3.289048 1.492480 3.667525 5.211101 3.096957 4.637407 3.663274 0.000000 7.063540 2.863132 3.844101 3.980607 1.491990 3.281429 4.903401 3.293186 5.319119 4.646018 1.515916 0.000000 4.609159 2.832339 3.910373 3.276446 3.622471 1.383679 1.395460 1.387793 4.483475 4.724303 3.846753 3.656820 0.000000 2.870908 5.155736 6.135109 5.294532 5.888949 3.588487 1.347745 2.787765 6.339176 6.711333 5.825662 5.651484 2.344366 0.000000 2.868126 4.518885 5.883051 4.377848 4.680110 3.607918 2.781665 1.353666 5.693216 5.524285 4.084287 4.360280 2.339508 2.415894 0.000000 1.880877 5.388355 6.602314 5.306238 5.806910 4.111404 2.406931 2.410472 6.483416 6.576245 5.390347 5.461253 2.728325 1.410163 1.404390 0.000000 7.956428 3.661990 4.024492 2.193361 4.913137 4.412935 5.552899 4.961582 1.096576 2.273304 5.418630 6.168745 4.790369 6.322804 5.812165 6.464252 0.000000 8.903052 2.951619 2.697149 2.275485 4.261483 4.098170 5.841377 5.356603 1.098349 2.278949 5.201084 5.661922 4.962216 6.887343 6.485020 7.204119 1.810131 0.000000 8.958485 2.995299 3.418729 2.279070 3.109316 4.660554 6.604240 5.119042 2.278121 1.094935 3.611324 4.525918 5.344086 7.481253 6.230151 7.353599 3.186465 2.635143 0.000000 8.009640 3.687305 4.528735 2.190277 3.952061 4.925601 6.335403 4.695129 2.272155 1.097160 3.919466 5.141636 5.171654 6.951230 5.518544 6.619916 2.617336 3.189948 1.805229 0.000000 5.979373 3.118477 4.539889 3.097775 2.274195 3.601026 4.731952 2.382079 4.521905 3.616001 1.097520 2.280764 3.417750 5.161642 3.193082 4.560529 5.116626 5.265128 3.865206 3.661602 0.000000 7.715721 3.699029 4.795876 3.930898 2.185332 4.716476 6.292477 4.100087 5.118514 3.902843 1.096384 2.272439 4.926195 6.860616 4.967574 6.324636 5.922156 5.680472 3.637981 4.011971 1.811673 0.000000 7.970397 3.688454 4.396559 4.913174 2.187013 4.196136 5.848690 4.355922 6.158458 5.417208 2.276539 1.097276 4.669004 6.603025 5.356960 6.427930 7.077123 6.396740 5.109127 5.935848 3.192953 2.619055 0.000000 6.305075 3.104911 4.113980 4.279841 2.271462 2.882427 4.121085 2.798942 5.677137 5.219447 2.274628 1.094512 3.032963 4.812536 3.770736 4.702475 6.423995 6.034758 5.277475 5.711128 2.629867 3.183745 1.809282 0.000000 6.489046 2.431059 2.662308 3.519305 3.716285 1.048232 2.474522 3.309263 4.306051 4.909207 4.636191 4.077982 2.060010 3.816516 4.397566 4.639234 4.789977 4.306006 5.320722 5.703659 4.641004 5.665566 4.867267 3.619343 0.000000 3.030877 6.099073 6.952876 6.251891 6.920190 4.452527 2.087651 3.888148 7.186190 7.683698 6.912509 6.665792 3.333120 1.100733 3.430848 2.199330 7.087156 7.675619 8.478141 7.934511 6.261675 7.953793 7.579996 5.777861 4.479313 0.000000 3.029704 5.100482 6.543386 4.797270 4.973345 4.477955 3.881208 2.088121 6.127276 5.720498 4.065559 4.583613 3.324694 3.431406 1.099937 2.194183 6.243963 7.009910 6.387265 5.531866 3.070622 4.766081 5.518373 4.144496 5.354605 4.371839 0.000000 0.7846335 0.1588214 0.1559702 -14.02714 -14.02453 -10.02860 -9.97598 -9.97508 -9.97470 -9.94809 -9.94805 -9.94509 -9.94176 -6.46436 -4.68063 -4.68015 -4.67922 -0.95201 -0.93728 -0.89918 -0.89595 -0.84920 -0.84093 -0.79828 -0.70497 -0.67413 -0.62669 -0.61208 -0.60228 -0.57689 -0.57130 -0.53332 -0.51981 -0.50258 -0.48438 -0.46102 -0.44670 -0.44338 -0.43462 -0.41356 -0.40034 -0.39696 -0.35725 -0.35087 -0.34617 -0.34503 -0.34150 -0.33085 -0.31508 -0.31046 -0.30707 -0.28264 -0.27921 -0.27831 -0.25924 -0.24769 -0.22795 -0.21905 -0.21411 -0.21120 -0.09476 -0.07078 -0.04522 -0.01108 0.01737 0.02930 0.03295 0.03750 0.03947 0.05022 0.05278 0.06068 0.07214 0.07823 0.08113 0.09779 0.10500 0.11271 0.12419 0.12612 0.13117 0.14567 0.15294 0.17328 0.18437 0.19802 0.20384 0.21934 0.22420 0.22564 0.23413 0.24203 0.24950 0.25283 0.25605 0.26540 0.27563 0.28261 0.29156 0.29737 0.30836 0.31427 0.32618 0.33213 0.34174 0.35116 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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 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 -76.48882 -18.72275 -14.03955 -14.02898 -14.02730 -14.02714 -14.02453 -10.02860 -9.97598 -9.97508 -9.97470 -9.94809 -9.94805 -9.94509 -9.94176 -6.46436 -4.68063 -4.68015 -4.67922 -0.95201 -0.93728 -0.89918 -0.89595 -0.84920 -0.84093 -0.79828 -0.70497 -0.67413 -0.62669 -0.61208 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0.88890 0.97402 0.16185 0.26887 0.08195 1.17430 0.81434 0.75160 0.59917 0.90788 0.81717 0.91653 0.17556 0.08195 0.16870 1.17429 0.81435 0.75211 0.59519 0.89069 0.87516 0.87843 0.14958 0.13364 0.11068 1.17430 0.81430 0.75461 0.60144 0.94546 0.85261 0.84222 0.18270 0.14712 0.07374 1.17431 0.81433 0.75398 0.59723 0.93454 0.80918 0.89489 0.18800 0.10056 0.12558 1.17444 0.81440 0.78437 0.23922 0.86506 0.79909 0.85669 -0.03273 0.18631 0.19471 1.17444 0.81409 0.77344 0.47668 0.91111 0.76528 0.90329 0.11889 0.17613 0.12469 1.17443 0.81408 0.77249 0.46676 0.86982 0.77779 0.93671 0.05780 0.17910 0.17223 1.17437 0.81412 0.74867 0.57758 0.81977 0.86417 0.91364 -0.07014 0.25345 0.02073 0.51354 0.24292 0.50582 0.21708 0.51079 0.23165 0.51370 0.24903 0.50356 0.20851 0.51496 0.25223 0.51321 0.24031 0.51032 0.23178 0.46710 0.15941 0.50971 0.22801 0.51091 0.23165 -1.6467 0.7703 -3.0617 3.5607 -120.2354 -101.9746 -109.5111 -0.0869 -11.6593 1.9436 -9.6617 8.5991 1.0626 -0.0869 -11.6593 1.9436 -4.5372 -26.0231 -64.9651 41.0557 -8.9248 -52.6465 8.5688 -0.2479 -19.1332 11.6713 -5181.2618 -1075.7386 -857.9441 345.6562 -149.9085 345.0708 33.7716 -13.4086 20.6597 -1018.5489 -1006.1506 -339.7075 17.5372 6.1007 121.6201 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 0 292.9962609999999 AuxInfo=1/0/N:9,10,11,12,14,15,16,13,1,7,8,6,4,5,3,2/E:(1,2,3,4)(5,6)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7s8;s7;s8;s1s14s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.398202 0.000000 8.698944 1.599238 0.000000 7.298987 1.784854 2.908211 0.000000 7.692095 1.744138 2.811123 2.721736 0.000000 6.051020 1.791365 2.686170 2.798434 2.989385 0.000000 4.218958 4.077607 4.939793 4.567321 5.030101 2.334930 0.000000 4.220129 3.273783 4.721554 3.437716 3.514439 2.377027 2.447127 0.000000 8.187199 2.815024 3.262193 1.519646 4.055018 3.674745 5.275131 4.668994 0.000000 8.696345 2.822554 3.425008 1.520821 3.415471 4.204988 6.066567 4.889472 1.516362 0.000000 7.067210 2.928469 4.252853 3.340844 1.501709 3.716621 5.264887 3.190646 4.830346 4.078306 0.000000 7.404879 2.902532 3.864691 4.039996 1.497916 3.487622 5.120700 3.558813 5.444964 4.879319 1.526186 0.000000 4.670274 2.905409 4.045160 3.417972 3.706638 1.381469 1.380800 1.373794 4.391255 4.935075 3.914845 3.897097 0.000000 2.941460 5.220592 6.231401 5.490101 5.968323 3.568676 1.357719 2.789061 6.240150 6.992520 5.904915 5.901340 2.332394 0.000000 2.937981 4.627282 6.062836 4.597870 4.780073 3.596816 2.785696 1.360757 5.734176 6.005146 4.190295 4.636753 2.327851 2.420028 0.000000 1.949264 5.488230 6.754325 5.536775 5.907984 4.101913 2.420029 2.421853 6.470070 6.998961 5.494902 5.740910 2.721049 1.414786 1.411451 0.000000 7.939829 3.691869 4.264345 2.201431 4.909343 4.209800 5.386330 4.869934 1.093431 2.271031 5.477366 6.227648 4.654801 6.188272 5.738041 6.367675 0.000000 8.735889 2.895628 2.787012 2.249445 4.357303 3.704803 5.400569 5.196104 1.097473 2.239171 5.386792 5.731922 4.650139 6.504887 6.331135 6.945653 1.860340 0.000000 9.520313 2.915347 3.102093 2.255074 3.333014 4.551227 6.642478 5.526889 2.241719 1.096859 4.236699 4.820118 5.485909 7.674365 6.738843 7.753639 3.167007 2.516442 0.000000 8.821254 3.700114 4.478286 2.201448 3.980835 4.990600 6.667759 5.226943 2.272206 1.093678 4.292723 5.356117 5.512292 7.444732 6.194731 7.265726 2.614413 3.167644 1.856099 0.000000 6.050725 3.120379 4.640438 3.228891 2.224458 3.477917 4.628197 2.324795 4.739737 4.210074 1.094853 2.244593 3.315711 5.096015 3.185229 4.541281 5.198619 5.406752 4.627326 4.339046 0.000000 7.864558 3.727235 4.929904 3.885623 2.183865 4.743926 6.325529 4.159744 5.289604 4.265358 1.094913 2.275163 4.967762 6.919470 5.045321 6.406300 5.930968 5.912565 4.331487 4.275758 1.870859 0.000000 8.367686 3.701324 4.359401 4.902750 2.193705 4.435724 6.112040 4.637840 6.240147 5.536252 2.285493 1.094051 4.938860 6.904451 5.666579 6.755442 7.096263 6.456087 5.291798 6.003106 3.175693 2.622326 0.000000 6.680764 3.101606 4.064957 4.368454 2.234879 3.081880 4.364646 3.088489 5.752852 5.452899 2.246173 1.097478 3.293947 5.095392 4.079925 5.019450 6.460140 5.984303 5.505676 5.992192 2.516291 3.169766 1.853549 0.000000 6.522993 2.384629 2.665287 3.491556 3.745482 1.026041 2.422865 3.267758 4.048510 4.778932 4.643357 4.212595 2.034567 3.775205 4.360931 4.605283 4.584345 3.808561 5.026415 5.666916 4.482826 5.660588 5.049774 3.736271 0.000000 3.085225 6.148453 7.018755 6.442031 6.987970 4.427009 2.093681 3.883369 7.057952 7.928372 6.980874 6.899028 3.317159 1.094820 3.429526 2.196280 6.944904 7.238334 8.608472 8.407337 6.187092 8.004755 7.871586 6.039976 4.435957 0.000000 3.076424 5.223878 6.749422 5.028236 5.081957 4.469572 3.880245 2.097055 6.237190 6.303542 4.188045 4.857199 3.312570 3.428656 1.094907 2.190846 6.209318 6.956210 7.058012 6.320875 3.124041 4.864430 5.825260 4.438886 5.318645 4.363563 0.000000 0.7762801 0.1510199 0.1461176 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7381 NPrTT= 36668 LenC2= 6844 LenP2D= 22149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.32D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 186 186 186 186 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1013.59680072754 -1013.28286219959 0.313938527953 -1013.78967731579 -0.506815116202 -1013.92209319474 -0.132415878948 -1013.97183618783 -0.049742993095 -1013.97754423554 -0.005708047707 -1013.97880447645 -0.001260240911 -1013.97910166059 -0.000297184134 -1013.97912630521 -0.000024644622 -1013.97913768556 -0.000011380347 -1013.97913900213 -0.000001316570 -1013.97913948932 -0.000000487195 -1013.97913950982 -0.000000020504 -1013.97913951535 -0.000000005526 -1013.97913951569 -0.000000000339 -1013.97913951571 -0.000000000024 -1013.97913951573 -0.000000000013 -1013.97913952 17 1.001611641136e+03 -4.808005353641e+03 1.575611338979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 402653184 MDV= 234409230 LenX= 234409230 LenY= 234372308 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.47855312e-01 3.03059513e-01 -1.20456384e+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 35 15 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.024707118 0.003890335 -0.009710637 -0.066681101 0.032549710 -0.054731001 0.080052715 -0.037114170 0.078591703 -0.005191177 0.006305472 -0.000190424 -0.003967282 -0.003836117 -0.002954622 -0.012479524 -0.007420829 0.006418944 0.019123427 -0.001452764 0.000644481 0.010374915 -0.006102509 0.011750318 0.000668559 -0.017301341 -0.001316768 0.003181130 -0.004389171 -0.017328053 -0.000111931 0.007709507 -0.018173971 0.003135827 0.015591543 0.000870235 -0.017352446 0.006335367 0.000993014 -0.002835109 -0.000784179 0.002628361 0.003614501 0.001080361 -0.004077854 0.010694522 -0.002607157 0.005019800 -0.001916100 0.002878576 -0.003066282 0.001957936 0.009347307 0.000917851 0.001536455 0.001283630 0.008790745 -0.002944668 -0.001749467 0.001481266 -0.000759755 -0.002397861 0.011086857 0.004337704 0.002157148 0.002850070 0.002028216 -0.001874591 -0.002677794 -0.003474973 -0.008309662 -0.001052957 0.000865058 0.006001673 -0.017071241 0.002068632 0.001226818 -0.002550850 -0.001218413 -0.001017627 0.002858810 0.080052715 0.018196514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.99987457279 -1013.99992868835 -0.000054115557 -1013.99991924187 0.000009446474 -1013.99993013141 -0.000010889533 -1013.99993039528 -0.000000263878 -1013.99993044456 -0.000000049272 -1013.99993044753 -0.000000002971 -1013.99993044766 -0.000000000136 -1013.99993044772 -0.000000000051 -1013.99993045 9 1.001119004394e+03 -4.768670112306e+03 1.556270605209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 402653184 MDV= 234409230 LenX= 234409230 LenY= 234372308 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= 18336 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 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 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 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0.51096 0.23931 0.47805 0.14768 0.51165 0.22276 0.51224 0.22567 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 Br P O N N N N N C C C C C C C C H H H H H H H H H H H 0.037439 1.281729 -0.601498 -0.418554 -0.434949 -0.725877 -0.056122 -0.068296 -0.396274 -0.370332 -0.384605 -0.391641 0.113203 -0.231343 -0.217508 -0.109353 0.250637 0.268522 0.262126 0.248439 0.297815 0.241962 0.252799 0.249731 0.374267 0.265595 0.262088 0.00000 -7.30340689e-01 2.70056690e-01 -1.05974154e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8563 0.6864 -2.6936 3.3425 -120.4411 -100.4192 -111.0618 0.1067 -11.6766 1.5737 -9.8004 10.2215 -0.4211 0.1067 -11.6766 1.5737 9.6957 -26.2509 -62.4988 46.9628 -9.2394 -52.6188 8.4128 -1.8576 -20.5690 12.7825 -5522.0150 -1161.1503 -813.3280 341.9789 -93.8257 362.7768 37.7018 34.7679 24.8923 -1079.4981 -1053.1359 -331.1989 18.0225 24.5591 115.1963 0 -1013.9999304 9.444E-9 4.447E-5 -7.2863479,7.5994301,-0.3130821,0.0793603,-8.6812899,1.1699809 C01 [X(C8H11Br1N5O1P1)] -0.7303407 0.2700567 -1.0597415 @ 0.000056918 -0.000015558 0.000020777 0.000074748 -0.000019732 -0.000007622 -0.000149837 0.000044959 -0.000162602 0.000064149 0.000017191 0.000081103 -0.000050497 -0.000013336 0.000143750 0.000033069 -0.000047331 0.000015013 -0.000029114 0.000003158 -0.000018572 -0.000011574 0.000017777 -0.000046081 -0.000052681 -0.000017879 -0.000002503 0.000012245 0.000051195 -0.000021973 -0.000014600 0.000011407 -0.000164917 0.000056622 0.000014633 0.000031219 0.000038207 -0.000015754 0.000063924 0.000025744 -0.000003035 -0.000009343 0.000004815 -0.000028633 0.000012386 -0.000065384 0.000009561 -0.000009229 0.000018749 0.000008042 -0.000007569 0.000005999 0.000019971 0.000002543 0.000000087 -0.000017752 -0.000005052 -0.000002675 -0.000007315 -0.000004620 -0.000007439 -0.000005413 0.000056130 0.000002455 -0.000004760 0.000024550 -0.000006483 -0.000000487 -0.000001735 -0.000016953 -0.000011897 -0.000024304 0.000014921 0.000008663 0.000022389 -0.000001346 -0.000005041 0.000012130 -0.000000146 0.000007363 0.000000207 292.9962609999999 AuxInfo=1/0/N:9,10,11,12,14,15,16,13,1,7,8,6,4,5,3,2/E:(1,2,3,4)(5,6)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7s8;s7;s8;s1s14s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000200922 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H11BrN5OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.9962609999999 0 1 AuxInfo=1/0/N:9,10,11,12,14,15,16,13,1,7,8,6,4,5,3,2/E:(1,2,3,4)(5,6)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7s8;s7;s8;s1s14s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8990.inp" -scrdir="/scratch/" chk=000200922-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200922 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 79 31 16 14 14 14 14 14 12 12 12 12 12 12 12 12 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 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 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 (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 0.000064 0.090285 0.028583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.541440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.2805718543 191 435 191 62 62 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 27 27 27 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 0 292.9962609999999 AuxInfo=1/0/N:9,10,11,12,14,15,16,13,1,7,8,6,4,5,3,2/E:(1,2,3,4)(5,6)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7s8;s7;s8;s1s14s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.398202 0.000000 8.698943 1.599238 0.000000 7.298986 1.784853 2.908211 0.000000 7.692094 1.744138 2.811123 2.721736 0.000000 6.051020 1.791364 2.686170 2.798433 2.989384 0.000000 4.218957 4.077608 4.939793 4.567321 5.030101 2.334931 0.000000 4.220129 3.273783 4.721554 3.437715 3.514438 2.377027 2.447128 0.000000 8.187198 2.815024 3.262194 1.519646 4.055017 3.674744 5.275131 4.668993 0.000000 8.696345 2.822554 3.425009 1.520822 3.415472 4.204988 6.066568 4.889472 1.516361 0.000000 7.067209 2.928469 4.252853 3.340843 1.501709 3.716620 5.264887 3.190646 4.830345 4.078307 0.000000 7.404879 2.902532 3.864690 4.039996 1.497916 3.487622 5.120700 3.558813 5.444963 4.879320 1.526186 0.000000 4.670273 2.905410 4.045161 3.417972 3.706638 1.381470 1.380800 1.373794 4.391255 4.935076 3.914844 3.897098 0.000000 2.941460 5.220592 6.231400 5.490101 5.968323 3.568677 1.357719 2.789062 6.240149 6.992520 5.904914 5.901340 2.332394 0.000000 2.937982 4.627282 6.062835 4.597870 4.780072 3.596815 2.785695 1.360757 5.734175 6.005147 4.190294 4.636753 2.327850 2.420028 0.000000 1.949264 5.488230 6.754324 5.536774 5.907983 4.101913 2.420029 2.421854 6.470069 6.998961 5.494902 5.740911 2.721048 1.414786 1.411451 0.000000 7.939829 3.691869 4.264345 2.201431 4.909343 4.209799 5.386330 4.869934 1.093430 2.271032 5.477366 6.227649 4.654802 6.188272 5.738041 6.367675 0.000000 8.735889 2.895628 2.787013 2.249446 4.357303 3.704802 5.400569 5.196104 1.097474 2.239171 5.386792 5.731922 4.650140 6.504887 6.331135 6.945653 1.860340 0.000000 9.520312 2.915345 3.102093 2.255074 3.333014 4.551225 6.642477 5.526888 2.241718 1.096859 4.236698 4.820118 5.485909 7.674364 6.738842 7.753638 3.167007 2.516442 0.000000 8.821254 3.700113 4.478287 2.201449 3.980835 4.990599 6.667759 5.226943 2.272206 1.093677 4.292723 5.356117 5.512292 7.444732 6.194731 7.265726 2.614413 3.167644 1.856098 0.000000 6.050725 3.120380 4.640439 3.228891 2.224458 3.477917 4.628198 2.324795 4.739737 4.210075 1.094852 2.244593 3.315712 5.096016 3.185229 4.541281 5.198620 5.406752 4.627325 4.339046 0.000000 7.864558 3.727235 4.929904 3.885623 2.183865 4.743926 6.325529 4.159744 5.289603 4.265358 1.094914 2.275163 4.967762 6.919470 5.045321 6.406301 5.930969 5.912565 4.331486 4.275758 1.870859 0.000000 8.367686 3.701325 4.359401 4.902750 2.193705 4.435724 6.112041 4.637840 6.240147 5.536253 2.285494 1.094051 4.938860 6.904451 5.666578 6.755442 7.096263 6.456088 5.291797 6.003106 3.175692 2.622326 0.000000 6.680764 3.101606 4.064956 4.368453 2.234878 3.081879 4.364647 3.088489 5.752851 5.452899 2.246173 1.097477 3.293947 5.095392 4.079924 5.019450 6.460140 5.984303 5.505675 5.992192 2.516291 3.169766 1.853549 0.000000 6.522993 2.384630 2.665287 3.491556 3.745483 1.026042 2.422866 3.267758 4.048510 4.778933 4.643357 4.212595 2.034567 3.775205 4.360931 4.605283 4.584346 3.808562 5.026414 5.666916 4.482827 5.660588 5.049774 3.736271 0.000000 3.085225 6.148453 7.018755 6.442030 6.987969 4.427009 2.093681 3.883369 7.057952 7.928373 6.980874 6.899029 3.317159 1.094820 3.429526 2.196280 6.944905 7.238334 8.608471 8.407337 6.187092 8.004756 7.871586 6.039976 4.435956 0.000000 3.076424 5.223879 6.749422 5.028236 5.081957 4.469572 3.880245 2.097056 6.237189 6.303543 4.188044 4.857199 3.312570 3.428657 1.094908 2.190846 6.209318 6.956210 7.058011 6.320875 3.124041 4.864430 5.825260 4.438886 5.318645 4.363564 0.000000 C8H11BrN5OP 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 0 292.9962609999999 AuxInfo=1/0/N:9,10,11,12,14,15,16,13,1,7,8,6,4,5,3,2/E:(1,2,3,4)(5,6)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7s8;s7;s8;s1s14s15;s9;s9;s10;s10;s11;s11;s12;s12;s6;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7762801 0.1510199 0.1461176 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= 7381 NPrTT= 36668 LenC2= 6844 LenP2D= 22149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 2.32D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1013.61583560275 -1013.11571402038 0.500121582371 -1013.74328927633 -0.627575255951 -1013.95968872791 -0.216399451583 -1013.98917148571 -0.029482757796 -1013.99837356398 -0.009202078269 -1013.99955429659 -0.001180732616 -1013.99988275726 -0.000328460667 -1013.99993004551 -0.000047288251 -1013.99995592191 -0.000025876397 -1013.99996060909 -0.000004687181 -1013.99996193644 -0.000001327357 -1013.99996198421 -0.000000047764 -1013.99996200205 -0.000000017840 -1013.99996200274 -0.000000000690 -1013.99996200282 -0.000000000084 -1013.99996200281 0.000000000011 -1013.99996200 17 1.001118950760e+03 -4.768670165744e+03 1.556270681127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783115. IVT= 130651 IEndB= 130651 NGot= 402653184 MDV= 234408918 LenX= 234408918 LenY= 234371996 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652719 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171660770. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.52D-15 1.19D-09 XBig12= 4.22D+02 7.46D+00. AX will form 84 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.52D-15 1.19D-09 XBig12= 1.09D+02 1.66D+00. 81 vectors produced by pass 2 Test12= 9.52D-15 1.19D-09 XBig12= 9.56D-01 2.86D-01. 81 vectors produced by pass 3 Test12= 9.52D-15 1.19D-09 XBig12= 2.02D-03 8.68D-03. 69 vectors produced by pass 4 Test12= 9.52D-15 1.19D-09 XBig12= 2.81D-07 7.28D-05. 11 vectors produced by pass 5 Test12= 9.52D-15 1.19D-09 XBig12= 4.69D-11 1.33D-06. 2 vectors produced by pass 6 Test12= 9.52D-15 1.19D-09 XBig12= 8.95D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 409 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.707 1.773 133.509 8.921 13.264 129.184 401.812 6.364 230.139 45.791 58.431 261.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1555.200S Sat Nov 4 15:03:31 2017 -76.49120 -18.73017 -14.04090 -14.03356 -14.03188 -14.02666 -14.02626 -10.03176 -9.98270 -9.98095 -9.97981 -9.95013 -9.94617 -9.94507 -9.94224 -6.46166 -4.67855 -4.67749 -4.67700 -0.95063 -0.91703 -0.89058 -0.87126 -0.84744 -0.84343 -0.78780 -0.71068 -0.67619 -0.63215 -0.60910 -0.60315 -0.57248 -0.56894 -0.53522 -0.52247 -0.50106 -0.47784 -0.45810 -0.44970 -0.44753 -0.43424 -0.41863 -0.40063 -0.39787 -0.35757 -0.34961 -0.34848 -0.34343 -0.34198 -0.32598 -0.31333 -0.30998 -0.30520 -0.28692 -0.27866 -0.27828 -0.25237 -0.23408 -0.22702 -0.22306 -0.21515 -0.21107 -0.10071 -0.07278 -0.06621 -0.02520 0.01344 0.02246 0.03041 0.03410 0.03943 0.04647 0.05221 0.05337 0.06471 0.07763 0.08259 0.09629 0.10290 0.10422 0.11554 0.12241 0.12621 0.14263 0.14580 0.17104 0.18126 0.19016 0.20281 0.20715 0.21827 0.22740 0.23191 0.23849 0.24220 0.25538 0.25833 0.25933 0.27227 0.28424 0.28846 0.29396 0.30039 0.30591 0.32126 0.32340 0.34142 0.34509 0.35267 0.35949 0.36918 0.37426 0.37891 0.38076 0.39374 0.40215 0.40553 0.40835 0.43033 0.44810 0.45066 0.45825 0.48566 0.49514 0.50345 0.52698 0.53665 0.53890 0.56988 0.58527 0.59524 0.60716 0.62191 0.63019 0.64852 0.67618 0.69516 0.72519 0.73565 0.75944 0.77371 0.79646 0.79894 0.81344 0.82980 0.87515 0.87671 0.89089 0.90668 0.91107 0.92433 0.93000 0.96284 0.97562 1.01578 1.05150 1.09197 1.09791 1.11026 1.16387 1.18299 1.21415 1.21972 1.24485 1.27487 1.29977 1.35254 1.40467 1.46122 1.51779 1.64472 4.69182 4.72674 4.75646 6.25388 7.45069 22.31037 22.39378 22.43021 22.45513 22.52540 22.57283 22.58220 22.63106 31.43012 31.46134 31.49276 31.50925 31.53806 41.53314 166.62157 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 Br P O N N N N N C C C C C C C C H H H H H H H H H H H 0.037433 1.281206 -0.601346 -0.418512 -0.434908 -0.725760 -0.056190 -0.068289 -0.396197 -0.370298 -0.384513 -0.391647 0.113294 -0.231354 -0.217505 -0.109395 0.250628 0.268506 0.262123 0.248432 0.297810 0.241923 0.252819 0.249724 0.374285 0.265624 0.262107 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 Br P O N N N N N C C C C C C C C 0.037433 1.281206 -0.601346 -0.418512 -0.434908 -0.351475 -0.056190 -0.068289 0.122938 0.140257 0.155219 0.110897 0.113294 0.034270 0.044602 -0.109395 0.00000 7.72870038e-01 3.94414912e-01 9.88165137e-01 2.37706558e+02 1.77253479e+00 1.33509176e+02 8.92128433e+00 1.32636363e+01 1.29184022e+02 -4.1789 -0.0012 -0.0003 0.0014 2.3766 7.5470 23.4910 32.5644 44.5746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2663 32.5483 44.5477 57.3959 72.7439 88.5579 110.5221 154.0860 163.8470 190.4284 207.5018 217.7282 255.0152 281.5914 301.2754 331.0115 351.3792 376.3396 406.6495 458.1323 503.5817 512.9877 594.8590 611.8255 663.7992 676.7447 750.1216 793.0960 794.6375 810.9768 812.2249 841.5831 884.3918 891.3068 913.2971 921.2580 941.6935 957.5306 995.9870 1003.9709 1019.6729 1074.2272 1084.7835 1095.9372 1112.0363 1115.0588 1120.4348 1141.7011 1150.7349 1152.6204 1159.3739 1238.4689 1265.1375 1273.1539 1335.6601 1345.5198 1387.2610 1443.7364 1449.5721 1464.1510 1466.8080 1472.4463 1495.1364 1539.1903 3075.5807 3077.3460 3080.7813 3084.4396 3150.9202 3154.9460 3183.2829 3187.1973 3200.0273 3204.2061 3518.1928 5.1866 3.3665 5.1483 4.4149 5.2399 6.0060 3.4934 4.9461 3.5367 8.7639 4.8058 5.9594 5.4374 6.6586 8.9847 8.0365 5.1904 5.1728 4.2476 8.0510 3.3314 4.5165 4.4211 9.7481 9.9649 1.4329 6.1101 8.9208 9.0512 1.1116 1.0781 8.5199 4.5136 5.1438 4.8312 1.5137 1.3684 8.5681 1.0599 1.1360 6.4174 1.2635 1.2637 2.7011 1.3224 1.3219 1.2983 1.2704 1.4054 1.4126 3.2869 3.3516 4.3698 3.7766 1.4246 1.9401 1.8188 1.2339 1.0757 2.0369 1.1669 1.4492 5.0441 6.2799 1.0495 1.0497 1.0589 1.0603 1.0935 1.0944 1.1179 1.1180 1.1183 1.1177 1.0752 0.0017 0.0021 0.0060 0.0086 0.0163 0.0278 0.0251 0.0692 0.0559 0.1872 0.1219 0.1664 0.2083 0.3111 0.4805 0.5188 0.3776 0.4317 0.4138 0.9956 0.4978 0.7003 0.9217 2.1499 2.5870 0.3866 2.0257 3.3060 3.3674 0.4308 0.4191 3.5553 2.0800 2.4076 2.3743 0.7569 0.7150 4.6285 0.6195 0.6746 3.9313 0.8590 0.8762 1.9114 0.9635 0.9684 0.9603 0.9757 1.0964 1.1057 2.6030 3.0288 4.1208 3.6068 1.4973 2.0695 2.0623 1.5153 1.3318 2.5727 1.4792 1.8512 6.6434 8.7657 5.8492 5.8571 5.9215 5.9436 6.3965 6.4181 6.6745 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