Gaussian 09 GINC-KIMIK2027 CBGUSER 000249356 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.01639999999986 0 1 AuxInfo=1/0/N:10,11,8,9,12,6,7,13,1,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s1s6;s6;s7;s8;s9s10;s2s6;s3s4s5;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25798.inp" -scrdir="/scratch/" chk=000249356.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 000249356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 3 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 7 3 12 13 13 19 20 13 21 22 7 8 12 9 10 14 11 15 11 16 17 18 1.9124 1.3774 1.304 1.3339 1.4259 1.0149 1.0205 1.4173 1.0189 1.0122 1.4033 1.4053 1.4803 1.3958 1.3968 1.0916 1.3988 1.0909 1.3986 1.0896 1.0892 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 13 13 19 13 13 21 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 2 2 6 3 3 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 19 20 20 21 22 22 8 12 12 6 9 9 10 14 14 11 15 15 11 16 16 10 17 17 6 18 18 4 5 5 115.8638 116.9714 115.3002 113.9051 110.9661 115.0703 117.3231 112.1937 118.5791 120.8402 120.5701 119.967 118.5916 121.4377 120.3711 119.2318 120.3966 119.2518 120.6947 120.0534 120.2257 119.8063 119.9679 120.132 119.7322 120.1356 117.9157 126.3854 115.6984 116.9662 128.0975 114.8545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 2 2 19 19 20 20 21 21 22 22 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 14 14 7 7 15 15 8 8 16 16 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 12 12 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 6 18 4 5 3 5 3 5 3 4 3 4 1 9 1 9 10 14 10 14 2 18 2 18 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 165.1526 176.9132 -2.8096 166.1856 -17.2971 134.7181 -42.2619 4.7443 -172.2357 18.7276 -164.6932 154.051 -29.3698 178.8385 -0.4521 -2.3385 178.3708 0.5375 -179.2038 -178.2888 1.9699 131.2405 -49.0071 -49.96 129.7924 -179.2703 0.6422 0.0298 179.9424 -0.2061 179.8719 179.5321 -0.3899 0.3133 -179.8204 -179.5998 0.2665 -0.2265 179.9078 179.6954 -0.1704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 132 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4177 LenP2D= 14255. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 7.91D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00414 0.01454 0.01595 0.01718 0.01943 0.02036 0.02055 0.02073 0.02104 0.02108 0.02116 0.02119 0.02125 0.02202 0.02514 0.02748 0.03495 0.04821 0.12535 0.15614 0.15819 0.16000 0.16003 0.16008 0.16039 0.16085 0.16128 0.18009 0.21168 0.22044 0.22603 0.22769 0.24131 0.24934 0.25468 0.25703 0.27082 0.30193 0.33492 0.34656 0.34730 0.34879 0.34928 0.35982 0.40798 0.41392 0.42609 0.43248 0.43874 0.44436 0.44805 0.45225 0.45526 0.45625 0.46375 0.46716 0.51207 0.64792 0.67227 RFO step: Lambda=-6.45165453D-08. 1 2 3 0.00135058 0.00000118 0.00000000 0.00000906 0.00000903 0.00000903 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.73722 2.66363 2.49696 2.55304 2.60932 1.91873 1.92291 2.60031 1.93364 1.91793 2.69308 2.70397 2.77117 2.66354 2.65407 2.06830 2.66907 2.06697 2.67707 2.07019 2.06933 2.07895 1.98805 1.93309 2.13868 2.03085 2.09200 1.98338 2.16064 2.12138 2.02913 2.14406 2.11000 2.11382 2.03072 2.13864 2.12924 2.04064 2.11331 2.08648 2.09398 2.10272 2.09568 2.09279 2.09471 2.08720 2.08768 2.10831 2.11674 2.09424 2.07220 2.04006 2.16131 2.08182 3.12630 3.13947 -0.00277 3.09075 -0.05304 2.91491 -0.22460 -0.00396 3.13972 0.02525 -3.11858 2.96747 -0.17637 3.14148 0.00068 -0.00190 3.14050 -0.00116 3.13898 -3.14101 -0.00087 3.12661 -0.01434 -0.01685 3.12539 -3.14078 0.00073 0.00005 3.14156 0.00090 -3.14158 -3.13917 0.00153 -0.00035 -3.14155 3.14133 0.00013 -0.00011 3.14108 -3.14081 0.00038 0.00000 0.00008 -0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00019 0.00004 -0.00006 0.00008 0.00003 0.00002 0.00007 -0.00003 0.00005 -0.00002 0.00003 -0.00004 0.00005 -0.00007 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00007 0.00002 -0.00006 -0.00005 -0.00020 0.00021 -0.00022 -0.00031 -0.00001 -0.00010 0.00011 0.00012 -0.00009 -0.00003 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00003 -0.00004 0.00007 -0.00003 0.00002 0.00009 -0.00011 0.00002 0.00014 -0.00015 -0.00009 -0.00022 0.00017 -0.00033 -0.00046 -0.00088 -0.00075 0.00016 0.00029 0.00056 0.00042 -0.00062 -0.00076 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00036 -0.00002 0.00033 -0.00005 0.00001 0.00005 0.00002 0.00007 0.00004 0.00008 0.00003 0.00007 -0.00002 0.00000 -0.00007 -0.00005 -0.00001 -0.00003 -0.00005 -0.00007 -0.00001 0.00000 -0.00003 -0.00012 -0.00008 -0.00003 -0.00002 -0.00004 -0.00007 0.00000 0.00003 -0.00002 0.00000 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00015 0.00006 0.00010 0.00020 0.00017 -0.00006 0.00005 0.00004 -0.00009 0.00010 -0.00003 -0.00007 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00003 0.00000 0.00002 0.00004 -0.00005 -0.00009 0.00006 0.00003 -0.00001 0.00006 -0.00006 0.00136 -0.00017 -0.00004 0.00011 0.00030 0.00211 0.00193 0.00051 0.00033 -0.00046 -0.00027 0.00128 0.00148 0.00000 -0.00003 0.00018 0.00015 0.00011 0.00013 -0.00008 -0.00005 0.00070 0.00056 0.00089 0.00076 -0.00007 -0.00005 -0.00004 -0.00003 -0.00011 -0.00004 -0.00013 -0.00006 0.00004 0.00000 0.00003 -0.00002 0.00003 0.00008 -0.00004 0.00001 -0.00007 0.00019 0.00001 -0.00018 0.00000 0.00000 0.00000 0.00004 -0.00011 0.00005 0.00001 0.00001 -0.00004 0.00010 -0.00007 0.00002 -0.00006 0.00001 0.00008 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00013 0.00005 -0.00007 0.00045 -0.00002 -0.00033 0.00005 -0.00007 0.00002 0.00023 -0.00012 -0.00010 0.00002 -0.00003 0.00001 0.00007 -0.00004 -0.00002 0.00000 0.00004 -0.00003 -0.00003 0.00010 -0.00008 -0.00007 0.00015 -0.00008 0.00001 0.00020 -0.00021 0.00126 -0.00039 0.00013 -0.00021 -0.00016 0.00123 0.00118 0.00067 0.00062 0.00010 0.00015 0.00066 0.00071 0.00002 -0.00003 0.00017 0.00013 0.00007 0.00010 -0.00008 -0.00005 0.00106 0.00055 0.00122 0.00071 -0.00006 0.00000 -0.00002 0.00004 -0.00007 0.00004 -0.00010 0.00001 0.00002 -0.00001 -0.00004 -0.00007 0.00002 0.00005 -0.00008 -0.00006 3.73715 2.66382 2.49697 2.55286 2.60932 1.91872 1.92291 2.60035 1.93353 1.91797 2.69309 2.70398 2.77114 2.66364 2.65399 2.06832 2.66901 2.06698 2.67715 2.07020 2.06932 2.07895 1.98802 1.93309 2.13881 2.03090 2.09193 1.98383 2.16062 2.12105 2.02918 2.14399 2.11001 2.11405 2.03060 2.13854 2.12925 2.04061 2.11332 2.08655 2.09394 2.10269 2.09568 2.09283 2.09468 2.08717 2.08778 2.10823 2.11667 2.09440 2.07213 2.04007 2.16151 2.08161 3.12756 3.13908 -0.00264 3.09053 -0.05320 2.91613 -0.22342 -0.00329 3.14034 0.02535 -3.11843 2.96813 -0.17565 3.14149 0.00066 -0.00172 3.14062 -0.00109 3.13907 -3.14109 -0.00093 3.12767 -0.01380 -0.01562 3.12610 -3.14084 0.00073 0.00003 -3.14159 0.00083 -3.14154 -3.13927 0.00154 -0.00033 -3.14156 3.14129 0.00006 -0.00009 3.14113 -3.14090 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.004557 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.849443e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 7 3 12 13 13 19 20 13 21 22 7 8 12 9 10 14 11 15 11 16 17 18 1.9777 1.4095 1.3213 1.351 1.3808 1.0153 1.0176 1.376 1.0232 1.0149 1.4251 1.4309 1.4664 1.4095 1.4045 1.0945 1.4124 1.0938 1.4166 1.0955 1.095 1.1001 -DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 2 13 13 19 13 13 21 7 7 8 1 1 6 6 6 10 7 7 11 8 8 11 9 9 10 2 2 6 3 3 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 19 20 20 21 22 22 8 12 12 6 9 9 10 14 14 11 15 15 11 16 16 10 17 17 6 18 18 4 5 5 113.9071 110.7578 122.5373 116.3593 119.8627 113.6393 123.7953 121.5458 116.2605 122.8456 120.8938 121.1132 116.3517 122.535 121.9964 116.92 121.0835 119.5467 119.9765 120.4768 120.0736 119.9083 120.0181 119.5877 119.6152 120.7971 121.2802 119.9914 118.7284 116.8867 123.8338 119.2794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 3 3 2 2 19 19 20 20 21 21 22 22 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 14 14 7 7 15 15 8 8 16 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 12 12 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 13 6 18 4 5 3 5 3 5 3 4 3 4 1 9 1 9 10 14 10 14 2 18 2 18 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 179.124 179.8786 -0.1588 177.0867 -3.0389 167.0119 -12.8685 -0.2268 179.8928 1.447 -178.6814 170.0234 -10.1051 179.9933 0.0391 -0.1087 179.9371 -0.0663 179.85 -179.9665 -0.0501 179.1414 -0.8217 -0.9652 179.0717 -179.9534 0.0417 0.0028 -180.0021 0.0516 -179.9994 -179.8613 0.0876 -0.0201 -179.9976 179.9849 0.0073 -0.0065 179.9708 -179.9554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.01639999999986 AuxInfo=1/0/N:10,11,8,9,12,6,7,13,1,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s1s6;s6;s7;s8;s9s10;s2s6;s3s4s5;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.167414 0.000000 4.943124 1.377425 0.000000 7.098497 3.597131 2.353182 0.000000 6.363511 2.857069 2.474064 2.396069 0.000000 2.882249 2.387217 3.637818 5.958729 5.045220 0.000000 1.912355 3.536477 4.697213 7.016197 6.026571 1.403316 0.000000 4.188225 2.977981 4.280244 6.449066 5.397785 1.405272 2.414710 0.000000 2.856613 4.734331 5.983571 8.291075 7.123489 2.441487 1.395811 2.803922 0.000000 4.695077 4.325861 5.656794 7.812615 6.595155 2.431173 2.782944 1.396776 2.424202 0.000000 4.168232 5.048015 6.382425 8.637336 7.368898 2.811347 2.411011 2.423607 1.398778 1.398591 0.000000 3.141722 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0.02963 0.01204 0.02098 1.15984 0.83026 0.89731 0.76474 0.88588 1.11247 0.89164 -0.04325 0.28485 0.29224 1.15975 0.83034 0.88702 0.75023 0.85128 1.03793 1.02997 -0.04535 0.30025 0.32473 1.15925 0.83116 0.83678 0.75792 0.96040 1.11895 1.02423 0.19680 0.44586 0.26590 1.15920 0.83124 0.83364 0.74255 1.00154 1.03143 1.08442 0.20300 0.31211 0.39383 1.17433 0.81390 0.75900 0.38279 0.90648 0.89634 0.81594 -0.11004 -0.17281 0.04532 1.17445 0.81385 0.74107 0.73528 0.94029 0.78413 0.83772 0.14526 0.01838 0.20764 1.17438 0.81400 0.75674 0.53262 0.92772 0.88385 0.80720 0.14538 0.09960 0.22239 1.17436 0.81406 0.75649 0.49782 0.90754 0.90086 0.82113 0.06920 0.05447 0.20521 1.17438 0.81414 0.75599 0.50245 0.90771 0.91129 0.80485 -0.00970 0.17516 0.19173 1.17439 0.81415 0.75759 0.50642 0.93056 0.88820 0.80123 0.14906 0.04311 0.16410 1.17437 0.81407 0.76650 0.51378 0.88312 0.92014 0.79162 0.06188 0.22023 0.22579 1.17454 0.81455 0.79281 0.20663 0.87186 0.80953 0.80779 0.02925 0.15699 0.14689 0.51421 0.22381 0.51451 0.23607 0.51825 0.24810 0.51789 0.24507 0.50769 0.23424 0.50118 0.20291 0.49204 0.18928 0.48844 0.17554 0.49960 0.19403 -2.4152 -2.1260 -0.5183 3.2591 -56.0058 -79.7014 -87.7448 -2.7314 4.3828 2.3662 18.4782 -5.2174 -13.2608 -2.7314 4.3828 2.3662 -128.0843 -63.4673 39.9206 -22.8854 -22.9432 -20.1772 -10.8280 -18.6934 12.1083 -19.6242 -2918.3176 -920.2245 -390.4510 -221.4634 140.7010 -80.5201 123.4296 54.8386 142.0518 -719.6351 -735.6285 -205.9748 107.3389 56.1153 -21.7365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.01639999999986 AuxInfo=1/0/N:10,11,8,9,12,6,7,13,1,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s1s6;s6;s7;s8;s9s10;s2s6;s3s4s5;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.590156 0.000000 5.227214 1.409534 0.000000 7.470064 3.552713 2.327885 0.000000 7.204314 2.623383 2.406000 2.378758 0.000000 2.975695 2.430748 3.674872 5.953622 4.877859 0.000000 1.977651 3.737764 4.826491 7.151139 6.270816 1.425118 0.000000 4.283213 2.888944 4.294200 6.362859 4.776854 1.430877 2.425458 0.000000 2.893503 4.916166 6.118503 8.422896 7.307830 2.485600 1.409485 2.817856 0.000000 4.782931 4.293292 5.697553 7.752870 6.057003 2.479842 2.806954 1.404472 2.444928 0.000000 4.231845 5.140879 6.486166 8.688659 7.218467 2.872570 2.438232 2.444071 1.412410 1.416644 0.000000 3.275026 1.321335 2.289598 4.611972 3.944047 1.466442 2.539368 2.520437 3.837894 3.817486 4.338904 0.000000 6.549309 2.271972 1.351012 1.380791 1.376025 4.702397 5.978223 5.005979 7.187335 6.387992 7.364485 3.461483 0.000000 5.134274 2.521985 3.893531 5.718298 3.885609 2.159496 3.408552 1.094499 3.912159 2.181223 3.443722 2.694201 4.339421 0.000000 2.951388 5.876042 6.999709 9.323477 8.336228 3.468378 2.173390 3.911603 1.093794 3.440904 2.181373 4.711555 8.134487 5.005827 0.000000 5.878303 4.940086 6.344848 8.233859 6.313645 3.466557 3.902439 2.169558 3.438758 1.095497 2.181690 4.689215 6.854766 2.515807 4.349501 0.000000 5.064616 6.214216 7.571142 9.754127 8.203984 3.967586 3.429229 3.440463 2.173165 2.189638 1.095043 5.433942 8.418157 4.357282 2.508328 2.525366 0.000000 2.765581 2.099878 2.465453 4.713635 4.586784 2.216218 2.777977 3.501360 4.183720 4.692259 4.970659 1.100134 3.800368 3.786295 4.871763 5.642959 6.048231 0.000000 8.446450 4.375300 3.261206 1.015346 2.632378 6.802293 8.049353 7.082488 9.284431 8.446723 9.462509 5.515124 2.108464 6.340754 10.215029 8.836531 10.508660 5.685954 0.000000 7.225410 3.846711 2.461085 1.017561 3.276939 6.115386 7.180297 6.732576 8.520051 8.136830 8.944170 4.686059 2.046872 6.224164 9.344131 8.724459 10.030204 4.547171 1.759331 0.000000 6.702626 2.179218 2.545396 3.262841 1.023237 4.134210 5.554777 3.848586 6.485579 5.081363 6.289030 3.441692 2.017327 2.902906 7.541661 5.298095 7.246953 4.272630 3.633847 4.057420 0.000000 8.210757 3.625697 3.329600 2.646602 1.014924 5.836308 7.242345 5.618077 8.235202 6.832131 8.058939 4.946939 2.115922 4.652246 9.279495 6.972667 9.007893 5.585150 2.518488 3.649289 1.778690 0.000000 0.8803493 0.2782228 0.2114587 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4560 NPrTT= 23076 LenC2= 4170 LenP2D= 14259. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 8.21D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -541.696457029958 -541.740336786899 -0.043879756941 -541.883658578042 -0.143321791143 -541.882152177058 0.001506400984 -541.898164410917 -0.016012233859 -541.900255677108 -0.002091266191 -541.900347064722 -0.000091387614 -541.900355502003 -0.000008437281 -541.900357276074 -0.000001774070 -541.900357424444 -0.000000148370 -541.900357454323 -0.000000029879 -541.900357455610 -0.000000001287 -541.900357455782 -0.000000000172 -541.900357455812 -0.000000000030 -541.900357455816 -0.000000000004 -541.900357456 15 5.307779728442e+02 -2.615285874996e+03 8.636250556208e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.50200330e-01 -8.36438870e-01 -2.03897115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003023386 0.018257325 -0.008550910 0.000983915 -0.016108060 -0.009170588 -0.022865305 0.010188174 0.009483763 0.016693540 0.001803361 -0.010424452 0.007693837 0.006192333 0.019898352 -0.014505944 0.007578322 0.002239971 0.005430613 -0.004790754 0.004613288 -0.003543396 -0.008106499 0.002297281 0.009195693 0.005050689 -0.005291741 0.000840593 -0.010747136 0.004305456 0.009389318 -0.004047882 -0.001092539 0.015254305 -0.000134380 -0.000158724 -0.012224795 -0.001495055 -0.004112849 -0.002466696 0.000706561 0.000873272 0.000940471 0.001676696 -0.001448840 0.001058532 -0.003522646 0.001619387 0.003933081 -0.001034598 -0.000729073 -0.008557992 0.000662725 -0.001479845 -0.008057519 -0.004689574 -0.007302976 0.005864653 -0.001744427 0.006130104 0.009198902 0.005986961 -0.002086403 -0.011232419 -0.001682135 0.000388067 0.022865305 0.007941323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.919204229489 -541.919214050369 -0.000009820880 -541.919213794843 0.000000255526 -541.919214133693 -0.000000338850 -541.919214155445 -0.000000021751 -541.919214160802 -0.000000005358 -541.919214160921 -0.000000000119 -541.919214160943 -0.000000000021 -541.919214160933 0.000000000010 -541.919214161 9 5.304786099985e+02 -2.610285529443e+03 8.613679206933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 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 O O O O O O O O O O O O O O O O O O O O O O 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 -14.027383 -14.021207 -14.014999 -13.989815 -10.012390 -9.956658 -9.925228 -9.918164 -9.913904 -9.911286 -9.908566 -9.906900 -0.925060 -0.864586 -0.814134 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21385 0.78455 1.37369 0.93462 1.35288 0.54677 0.18988 0.56053 0.02846 0.00625 0.02180 1.15985 0.83022 0.89224 0.78852 0.89142 1.13607 0.84836 -0.01084 0.28738 0.31215 1.15987 0.83023 0.89375 0.78168 0.82888 1.06813 0.98400 -0.02492 0.28360 0.34697 1.15904 0.83141 0.82079 0.71765 0.95390 0.99238 1.21418 0.16383 0.22568 0.54397 1.15903 0.83144 0.82056 0.71205 1.01235 0.94667 1.20511 0.22633 0.16704 0.54092 1.17437 0.81393 0.75776 0.41834 0.90988 0.90966 0.78471 -0.15495 -0.31373 0.20051 1.17454 0.81387 0.74306 0.73686 0.94859 0.73987 0.82602 0.10583 -0.00906 0.28150 1.17439 0.81402 0.75467 0.54969 0.94778 0.90645 0.75298 0.12696 0.09824 0.23303 1.17439 0.81409 0.75694 0.50972 0.92157 0.92395 0.76909 0.08320 0.01417 0.22782 1.17440 0.81415 0.75407 0.52246 0.91258 0.93948 0.75719 -0.04123 0.14747 0.24898 1.17442 0.81417 0.75712 0.51934 0.93672 0.90682 0.75841 0.12069 -0.00017 0.24711 1.17436 0.81409 0.76464 0.52165 0.87998 0.94570 0.77372 0.06174 0.21181 0.22150 1.17449 0.81457 0.79663 0.14253 0.88054 0.84765 0.78582 0.01860 0.10164 0.17090 0.51291 0.23370 0.51277 0.23929 0.51565 0.25685 0.51497 0.25138 0.50753 0.24487 0.49343 0.19415 0.48526 0.17449 0.47402 0.16863 0.49351 0.19999 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 Br N N N N C C C C C C C C H H H H H H H H H -0.013283 -0.135367 -0.152172 -0.622831 -0.621508 0.499523 -0.361069 -0.358217 -0.194947 -0.229535 -0.234631 -0.369191 0.266623 0.253393 0.247943 0.227506 0.233651 0.247598 0.312422 0.340252 0.357342 0.306497 0.00000 -1.74389855e+00 -1.46137374e+00 2.73903375e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4325 -3.7144 0.0696 5.7835 -45.5388 -78.6215 -92.0804 2.3025 0.2154 -0.5319 26.5415 -6.5413 -20.0002 2.3025 0.2154 -0.5319 -223.7090 -95.4414 5.8640 -39.4118 -59.4887 -1.6273 -15.5533 -22.5678 4.1370 1.5679 -2600.1643 -1185.2434 -107.7285 -150.4579 51.7866 -185.3751 14.5319 33.2363 20.8411 -764.0064 -783.4540 -249.8446 -1.5478 2.9658 -61.8158 0 -541.9192142 4.402E-9 3.185E-5 19.7329285,-4.8632686,-14.86966,1.7118633,0.1601322,-0.3954511 C01 [X(C8H9Br1N4)] -1.7438986 -1.4613737 0.0273903 @ 0.000010979 0.000000667 -0.000001870 0.000081435 -0.000027443 0.000001599 -0.000146188 -0.000024747 -0.000002279 0.000012184 -0.000031435 0.000010366 0.000033858 0.000038461 -0.000011745 0.000016272 -0.000028903 0.000015896 -0.000050763 0.000054263 0.000000274 0.000002700 0.000005138 -0.000001635 0.000023708 -0.000037114 -0.000001361 -0.000030018 -0.000019974 0.000005306 0.000030895 0.000035662 -0.000000893 -0.000012166 0.000001978 -0.000019329 0.000089991 0.000092031 -0.000007131 -0.000007539 -0.000003679 0.000000206 0.000000599 0.000004953 -0.000001061 0.000004104 -0.000002403 0.000004177 -0.000003516 -0.000008437 0.000002816 0.000006549 0.000002833 0.000000970 -0.000007692 -0.000001163 0.000003346 -0.000004434 0.000003766 -0.000011323 -0.000041491 -0.000028301 0.000005902 -0.000009468 -0.000026152 0.000007767 232.01639999999986 AuxInfo=1/0/N:10,11,8,9,12,6,7,13,1,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s1s6;s6;s7;s8;s9s10;s2s6;s3s4s5;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000249356 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9BrN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.01639999999986 0 1 AuxInfo=1/0/N:10,11,8,9,12,6,7,13,1,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s1s6;s6;s7;s8;s9s10;s2s6;s3s4s5;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22380.inp" -scrdir="/scratch/" chk=000249356-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 000249356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 3 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000133 0.000038 0.017068 0.004216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.801583e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.5197948625 149 343 149 46 46 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 22 22 22 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 0 232.01639999999986 AuxInfo=1/0/N:10,11,8,9,12,6,7,13,1,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s1s6;s6;s7;s8;s9s10;s2s6;s3s4s5;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.590156 0.000000 5.227215 1.409534 0.000000 7.470064 3.552714 2.327884 0.000000 7.204313 2.623383 2.405999 2.378759 0.000000 2.975695 2.430747 3.674872 5.953622 4.877858 0.000000 1.977651 3.737764 4.826491 7.151139 6.270815 1.425119 0.000000 4.283213 2.888943 4.294200 6.362859 4.776853 1.430877 2.425458 0.000000 2.893503 4.916165 6.118503 8.422896 7.307829 2.485600 1.409484 2.817856 0.000000 4.782931 4.293292 5.697554 7.752871 6.057002 2.479842 2.806954 1.404472 2.444927 0.000000 4.231846 5.140880 6.486167 8.688659 7.218467 2.872571 2.438233 2.444072 1.412410 1.416643 0.000000 3.275025 1.321335 2.289599 4.611972 3.944047 1.466442 2.539368 2.520436 3.837893 3.817486 4.338904 0.000000 6.549309 2.271973 1.351012 1.380791 1.376024 4.702397 5.978223 5.005979 7.187335 6.387993 7.364486 3.461483 0.000000 5.134274 2.521984 3.893530 5.718298 3.885609 2.159496 3.408552 1.094499 3.912159 2.181223 3.443722 2.694201 4.339421 0.000000 2.951389 5.876042 6.999710 9.323478 8.336228 3.468379 2.173390 3.911603 1.093795 3.440903 2.181373 4.711555 8.134488 5.005827 0.000000 5.878303 4.940086 6.344848 8.233859 6.313645 3.466557 3.902439 2.169558 3.438757 1.095497 2.181689 4.689215 6.854766 2.515807 4.349501 0.000000 5.064615 6.214215 7.571142 9.754127 8.203983 3.967586 3.429228 3.440463 2.173164 2.189637 1.095042 5.433942 8.418157 4.357282 2.508328 2.525365 0.000000 2.765580 2.099878 2.465454 4.713635 4.586783 2.216218 2.777977 3.501360 4.183720 4.692259 4.970659 1.100133 3.800369 3.786295 4.871763 5.642958 6.048231 0.000000 8.446450 4.375301 3.261206 1.015346 2.632378 6.802293 8.049354 7.082488 9.284430 8.446724 9.462510 5.515125 2.108463 6.340754 10.215029 8.836531 10.508659 5.685955 0.000000 7.225409 3.846711 2.461084 1.017561 3.276939 6.115385 7.180297 6.732576 8.520051 8.136830 8.944170 4.686058 2.046872 6.224164 9.344132 8.724459 10.030203 4.547171 1.759331 0.000000 6.702626 2.179218 2.545396 3.262841 1.023236 4.134209 5.554777 3.848586 6.485579 5.081364 6.289030 3.441692 2.017327 2.902905 7.541662 5.298095 7.246953 4.272630 3.633847 4.057420 0.000000 8.210756 3.625697 3.329600 2.646602 1.014924 5.836308 7.242346 5.618077 8.235202 6.832131 8.058939 4.946939 2.115921 4.652246 9.279495 6.972667 9.007893 5.585150 2.518487 3.649289 1.778690 0.000000 C8H9BrN4 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 0 232.01639999999986 AuxInfo=1/0/N:10,11,8,9,12,6,7,13,1,4,5,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2/rA:22BrN2N2NNC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;;;s1s6;s6;s7;s8;s9s10;s2s6;s3s4s5;s8;s9;s10;s11;s12;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8803492 0.2782228 0.2114587 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= 4560 NPrTT= 23076 LenC2= 4170 LenP2D= 14259. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 8.21D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -541.725636955223 -541.760638967259 -0.035002012035 -541.886193840606 -0.125554873347 -541.879880830122 0.006313010484 -541.915511703915 -0.035630873793 -541.918785254095 -0.003273550180 -541.919169716189 -0.000384462094 -541.919195629599 -0.000025913411 -541.919199085137 -0.000003455537 -541.919199310362 -0.000000225225 -541.919199357733 -0.000000047371 -541.919199361397 -0.000000003664 -541.919199361609 -0.000000000212 -541.919199361625 -0.000000000016 -541.919199361637 -0.000000000012 -541.919199362 15 5.304785922579e+02 -2.610285304794e+03 8.613677183120e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 939524096 MDV= 876990968 LenX= 876990968 LenY= 876968326 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523723 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64140078. 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 6.87D-15 1.45D-09 XBig12= 1.11D+03 2.98D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.87D-15 1.45D-09 XBig12= 2.02D+02 2.72D+00. 66 vectors produced by pass 2 Test12= 6.87D-15 1.45D-09 XBig12= 1.26D+00 1.24D-01. 66 vectors produced by pass 3 Test12= 6.87D-15 1.45D-09 XBig12= 6.25D-04 3.68D-03. 54 vectors produced by pass 4 Test12= 6.87D-15 1.45D-09 XBig12= 8.50D-08 2.90D-05. 8 vectors produced by pass 5 Test12= 6.87D-15 1.45D-09 XBig12= 8.91D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.45D-09 XBig12= 1.43D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.392 22.270 163.186 0.058 0.782 50.341 563.079 50.993 320.811 0.474 2.307 72.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT804.900S Sat Feb 3 16:56:49 2018 -14.02738 -14.02121 -14.01501 -13.98982 -10.01239 -9.95666 -9.92523 -9.91817 -9.91391 -9.91129 -9.90857 -9.90690 -0.92506 -0.86459 -0.81413 -0.79429 -0.74213 -0.73793 -0.68185 -0.66362 -0.59069 -0.55986 -0.54143 -0.52390 -0.50829 -0.48839 -0.44934 -0.44342 -0.43351 -0.40086 -0.39434 -0.38020 -0.37529 -0.36973 -0.34672 -0.31794 -0.30831 -0.30495 -0.28554 -0.26988 -0.24527 -0.23905 -0.23613 -0.21485 -0.17924 -0.16982 -0.07642 -0.04051 -0.04002 0.00093 0.02893 0.03759 0.05364 0.06352 0.06401 0.07139 0.09285 0.10875 0.11362 0.12744 0.13091 0.14133 0.16570 0.16957 0.18934 0.19236 0.20466 0.21368 0.23057 0.25909 0.26072 0.27979 0.28605 0.29443 0.30410 0.31470 0.32074 0.33739 0.35140 0.36197 0.36838 0.37187 0.37637 0.37822 0.39113 0.39908 0.40073 0.41305 0.42430 0.42886 0.43502 0.43982 0.45049 0.45761 0.46899 0.47263 0.47713 0.50660 0.51439 0.51634 0.52096 0.54868 0.57475 0.60124 0.61620 0.62158 0.63044 0.64517 0.66894 0.69175 0.69633 0.73455 0.75398 0.77082 0.81710 0.86615 0.89170 0.92048 0.93235 0.95329 0.97845 0.98712 0.99856 1.04534 1.09021 1.11030 1.12655 1.13854 1.20514 1.22644 1.27789 1.31554 1.39101 1.41635 1.46379 1.53945 7.70844 22.28578 22.35938 22.52324 22.56527 22.61249 22.66329 22.68920 22.77757 31.41291 31.46729 31.50592 31.55690 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 Br N N N N C C C C C C C C H H H H H H H H H -0.013338 -0.135317 -0.152155 -0.622791 -0.621470 0.499591 -0.361011 -0.358254 -0.194959 -0.229532 -0.234651 -0.369269 0.266571 0.253398 0.247946 0.227507 0.233653 0.247575 0.312410 0.340246 0.357348 0.306502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N N N C C C C C C C C -0.013338 -0.135317 -0.152155 0.029865 0.042380 0.499591 -0.361011 -0.104855 0.052987 -0.002026 -0.000998 -0.121694 0.266571 0.00000 -2.04725282e+00 9.92514064e-01 3.79516443e-02 2.73392159e+02 2.22701722e+01 1.63185669e+02 5.80957902e-02 7.82237837e-01 5.03406182e+01 -6.2734 -0.0003 0.0004 0.0005 2.3717 5.2045 25.3938 64.7311 66.9329 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 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