Gaussian 09 GINC-KIMIK2028 CBGUSER 000250019 EM64L-G09RevD.01 10-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 260.0264999999999 0 1 AuxInfo=1/0/N:7,8,9,10,14,11,12,13,15,1,6,3,4,5,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:26BrO1N2NNN2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s7;s7;s8;s3s9s10;s4;s1s12;s6s12;s2s5s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13075.inp" -scrdir="/scratch/" chk=000250019.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 000250019 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 79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 13 15 4 11 12 24 6 15 26 14 8 9 16 17 10 18 19 11 20 21 11 22 23 13 14 15 25 1.8759 1.2104 1.3829 1.3005 1.386 1.029 1.3385 1.4617 1.0308 1.3191 1.5415 1.5386 1.1028 1.105 1.5405 1.1027 1.1049 1.5118 1.1085 1.1068 1.51 1.1077 1.1057 1.3856 1.4619 1.4424 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 12 6 6 15 5 8 8 8 9 9 16 7 7 7 10 10 18 7 7 7 11 11 20 8 8 8 11 11 22 3 3 9 4 4 13 1 1 12 6 6 12 2 2 5 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 12 24 24 15 26 26 14 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 9 10 10 13 14 14 12 15 15 12 25 25 5 13 13 120.611 117.3618 121.6685 120.9697 125.6728 115.3652 118.962 119.3418 106.9121 111.3449 110.5469 111.337 110.4504 106.3023 106.8788 111.3216 110.5402 111.3617 110.4202 106.3706 105.7896 111.5669 112.0033 110.1125 111.5589 105.8996 105.9576 110.8634 111.1105 110.5139 111.7675 106.6973 118.7905 130.3871 110.822 118.9512 123.3119 117.7369 118.9458 118.7614 122.2928 122.172 118.063 119.765 116.3223 130.8939 112.7838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 4 4 3 3 24 24 15 26 6 6 26 26 5 5 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 20 20 21 21 8 8 22 22 23 23 4 4 14 14 4 4 13 13 1 1 12 12 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 4 4 11 11 12 12 12 12 6 6 15 15 15 15 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 12 24 9 10 13 14 13 14 14 14 2 13 2 13 12 25 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 11 22 23 11 22 23 11 22 23 3 10 3 10 3 10 3 9 3 9 3 9 1 15 1 15 6 25 6 25 2 5 2 5 -179.6241 0.4406 179.856 -0.3961 -179.9587 0.0501 -0.0229 179.9859 0.0065 -179.9983 -179.9991 -0.0032 0.0058 -179.9982 -0.0086 -179.9861 -19.6567 -141.4631 100.5452 -141.4683 96.7253 -21.2665 100.606 -21.2004 -139.1922 16.6518 -103.0852 138.3964 138.4684 18.7313 -99.787 -103.6725 136.5904 18.072 14.8206 -105.1158 136.4114 136.6017 16.6653 -101.8075 -105.4582 134.6055 16.1326 172.2268 -7.5678 -67.0854 113.12 50.1968 -129.5978 175.7257 -4.5107 -64.1098 115.6538 54.5578 -125.6785 0.0051 -179.9961 179.9968 -0.0044 179.999 -0.0238 0.0077 179.9849 -0.0038 -179.999 179.9974 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 6216 NPrTT= 31458 LenC2= 5581 LenP2D= 18701. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 1.62D-03 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00456 0.00885 0.01180 0.01316 0.01529 0.01638 0.01752 0.01777 0.01828 0.01875 0.01969 0.02249 0.02269 0.02943 0.03059 0.03756 0.04636 0.04721 0.05121 0.05580 0.05895 0.06062 0.06365 0.06834 0.06920 0.08191 0.08234 0.08964 0.10132 0.11332 0.15796 0.16002 0.16070 0.19947 0.20762 0.21358 0.22109 0.22831 0.23517 0.24564 0.24904 0.24994 0.25630 0.25672 0.27025 0.27195 0.28101 0.30101 0.30485 0.30978 0.31851 0.32812 0.32899 0.32963 0.33138 0.33143 0.33262 0.33381 0.33537 0.33923 0.36165 0.38591 0.42714 0.42963 0.47958 0.48880 0.49864 0.54770 0.60551 0.66689 0.88480 RFO step: Lambda=-1.57559375D-07. 1 2 3 0.00139915 0.00000173 0.00000000 0.00000119 0.00000045 0.00000045 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 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.67677 2.39072 2.64127 2.47892 2.61436 1.94534 2.58549 2.71345 1.93462 2.52092 2.93671 2.93246 2.08476 2.09107 2.93878 2.08463 2.09057 2.87610 2.09585 2.08375 2.89265 2.09927 2.09468 2.64984 2.74970 2.75041 2.05930 2.04237 2.09852 2.12625 2.05842 2.24294 2.01413 2.02611 2.03219 1.80984 1.96686 1.92003 1.96723 1.91942 1.88024 1.81834 1.97184 1.91687 1.96286 1.91540 1.87824 1.80675 1.92346 1.99363 1.91385 1.95572 1.87017 1.81531 1.93245 1.96398 1.91752 1.96926 1.86626 2.11405 2.24423 1.92471 2.13305 2.09552 2.05462 2.10763 2.04130 2.13425 2.15138 2.04412 2.08769 2.09018 2.24201 1.95099 3.14089 0.00095 -3.13492 -0.01673 -3.13859 0.00290 0.00141 -3.14028 -0.00013 3.14158 3.14133 0.00026 -0.00039 -3.14146 -0.00012 -3.14149 -0.66642 -2.80201 1.38411 -2.79898 1.34861 -0.74846 1.38569 -0.74990 -2.84697 0.58178 -1.46379 2.71315 2.71409 0.66853 -1.43772 -1.47075 2.76686 0.66062 0.48125 -1.57753 2.61824 2.62273 0.56395 -1.52346 -1.57029 2.65412 0.56670 2.83354 -0.28856 -1.39736 1.76373 0.67706 -2.44503 3.04317 -0.11977 -1.17095 1.94928 0.90967 -2.25328 0.00017 3.14143 -3.14132 -0.00006 -3.14129 0.00008 0.00021 3.14158 0.00012 3.14113 -3.14115 -0.00014 0.00005 0.00001 0.00005 0.00010 -0.00002 0.00001 -0.00010 0.00005 0.00002 0.00009 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00006 -0.00002 -0.00002 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00006 -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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00006 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00005 0.00003 0.00011 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00008 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00007 0.00004 -0.00005 -0.00002 -0.00003 -0.00001 0.00005 -0.00002 -0.00001 -0.00004 0.00001 0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00009 0.00008 -0.00004 0.00011 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00011 -0.00009 0.00012 -0.00007 0.00003 -0.00001 0.00042 0.00042 0.00045 0.00041 0.00041 0.00044 0.00046 0.00046 0.00049 -0.00043 -0.00047 -0.00045 -0.00042 -0.00046 -0.00043 -0.00047 -0.00051 -0.00048 -0.00024 -0.00022 -0.00021 -0.00024 -0.00022 -0.00021 -0.00027 -0.00025 -0.00024 0.00041 0.00029 0.00049 0.00037 0.00044 0.00032 -0.00017 -0.00003 -0.00018 -0.00004 -0.00019 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00014 0.00007 -0.00014 0.00008 0.00033 -0.00008 0.00009 0.00014 -0.00001 0.00002 -0.00027 0.00018 0.00006 0.00014 0.00008 0.00003 0.00004 -0.00008 0.00005 0.00004 -0.00007 -0.00017 0.00000 0.00002 0.00011 -0.00004 0.00008 -0.00009 -0.00004 -0.00004 -0.00001 0.00014 0.00003 0.00010 -0.00013 0.00015 0.00023 -0.00039 -0.00002 -0.00002 -0.00012 0.00011 -0.00009 0.00012 0.00001 0.00020 -0.00009 0.00001 -0.00012 0.00008 -0.00007 -0.00004 -0.00015 0.00017 0.00005 -0.00005 0.00002 0.00015 0.00028 -0.00018 0.00000 -0.00011 -0.00011 0.00014 -0.00013 -0.00002 0.00002 -0.00001 -0.00001 -0.00010 -0.00004 0.00014 -0.00006 0.00004 0.00002 -0.00010 0.00030 -0.00021 0.00030 0.00028 0.00126 0.00085 0.00002 0.00018 0.00004 0.00021 0.00003 0.00002 0.00010 -0.00012 0.00011 -0.00011 0.00005 -0.00008 0.00059 0.00065 0.00080 0.00077 0.00084 0.00098 0.00077 0.00083 0.00097 0.00056 0.00060 0.00057 0.00036 0.00039 0.00037 0.00039 0.00043 0.00040 -0.00147 -0.00169 -0.00162 -0.00152 -0.00173 -0.00166 -0.00163 -0.00185 -0.00177 -0.00190 -0.00156 -0.00207 -0.00173 -0.00205 -0.00170 0.00227 0.00190 0.00267 0.00230 0.00246 0.00209 0.00005 0.00009 -0.00011 -0.00007 -0.00019 -0.00006 -0.00003 0.00010 -0.00007 0.00017 -0.00011 0.00013 0.00029 -0.00009 0.00008 0.00012 -0.00001 0.00001 -0.00027 0.00021 0.00005 0.00011 0.00010 0.00004 0.00002 -0.00005 0.00004 0.00003 -0.00005 -0.00016 0.00000 0.00001 0.00007 -0.00004 0.00007 -0.00006 -0.00004 -0.00005 -0.00001 0.00018 0.00001 0.00009 -0.00010 0.00013 0.00021 -0.00034 0.00001 0.00009 -0.00015 0.00010 -0.00012 0.00010 -0.00001 0.00028 -0.00012 0.00001 -0.00014 0.00007 -0.00008 0.00003 -0.00011 0.00012 0.00003 -0.00007 0.00000 0.00019 0.00026 -0.00020 -0.00003 -0.00011 -0.00010 0.00010 -0.00012 0.00002 0.00003 -0.00003 0.00000 -0.00007 -0.00006 0.00012 -0.00007 0.00005 0.00002 -0.00008 0.00028 -0.00019 0.00040 0.00036 0.00122 0.00096 0.00000 0.00017 0.00004 0.00020 0.00007 0.00004 0.00021 -0.00020 0.00023 -0.00018 0.00008 -0.00009 0.00102 0.00107 0.00125 0.00118 0.00124 0.00141 0.00123 0.00129 0.00146 0.00013 0.00013 0.00013 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00008 -0.00171 -0.00191 -0.00182 -0.00175 -0.00195 -0.00187 -0.00190 -0.00210 -0.00201 -0.00148 -0.00127 -0.00158 -0.00136 -0.00161 -0.00139 0.00210 0.00187 0.00250 0.00226 0.00227 0.00204 0.00003 0.00007 -0.00014 -0.00010 -0.00022 -0.00005 -0.00006 0.00011 -0.00021 0.00024 -0.00025 0.00021 3.67706 2.39063 2.64135 2.47904 2.61434 1.94535 2.58522 2.71367 1.93466 2.52103 2.93681 2.93251 2.08479 2.09101 2.93883 2.08466 2.09052 2.87594 2.09585 2.08376 2.89273 2.09923 2.09476 2.64978 2.74966 2.75036 2.05929 2.04255 2.09853 2.12634 2.05832 2.24307 2.01434 2.02577 2.03220 1.80993 1.96670 1.92013 1.96711 1.91953 1.88023 1.81862 1.97172 1.91688 1.96272 1.91547 1.87816 1.80678 1.92335 1.99374 1.91388 1.95565 1.87017 1.81551 1.93271 1.96378 1.91749 1.96915 1.86615 2.11415 2.24411 1.92473 2.13307 2.09549 2.05462 2.10756 2.04125 2.13437 2.15131 2.04417 2.08771 2.09010 2.24229 1.95080 3.14129 0.00131 -3.13371 -0.01578 -3.13859 0.00307 0.00145 -3.14007 -0.00007 -3.14156 3.14154 0.00006 -0.00016 3.14155 -0.00004 -3.14158 -0.66540 -2.80094 1.38535 -2.79780 1.34985 -0.74704 1.38692 -0.74862 -2.84551 0.58191 -1.46366 2.71327 2.71403 0.66846 -1.43779 -1.47083 2.76679 0.66054 0.47954 -1.57944 2.61642 2.62098 0.56200 -1.52533 -1.57219 2.65202 0.56469 2.83205 -0.28982 -1.39894 1.76237 0.67546 -2.44642 3.04528 -0.11791 -1.16846 1.95154 0.91194 -2.25124 0.00020 3.14150 -3.14146 -0.00016 -3.14151 0.00002 0.00015 -3.14150 -0.00009 3.14137 -3.14141 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000022 0.007956 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.723994e-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 1 2 3 3 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 14 13 15 4 11 12 24 6 15 26 14 8 9 16 17 10 18 19 11 20 21 11 22 23 13 14 15 25 1.9457 1.2651 1.3977 1.3118 1.3835 1.0294 1.3682 1.4359 1.0238 1.334 1.554 1.5518 1.1032 1.1065 1.5551 1.1031 1.1063 1.522 1.1091 1.1027 1.5307 1.1109 1.1085 1.4022 1.4551 1.4555 1.0897 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 4 3 3 12 6 6 15 5 8 8 8 9 9 16 7 7 7 10 10 18 7 7 7 11 11 20 8 8 8 11 11 22 3 3 9 4 4 13 1 1 12 6 6 12 2 2 5 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 12 24 24 15 26 26 14 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 9 10 10 13 14 14 12 15 15 12 25 25 5 13 13 117.0192 120.2364 121.8249 117.9387 128.5111 115.4012 116.0877 116.4358 103.6963 112.6925 110.0096 112.7138 109.9749 107.7298 104.1834 112.9779 109.8286 112.4639 109.7445 107.615 103.5194 110.2061 114.2263 109.6558 112.0545 107.1531 104.0099 110.7213 112.5275 109.8658 112.8303 106.9285 121.1262 128.5851 110.2776 122.2146 120.0643 117.7211 120.7585 116.958 122.2836 123.2648 117.1195 119.6157 119.7585 128.4578 111.7837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 11 11 4 4 3 3 24 24 15 26 6 6 26 26 5 5 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 7 7 20 20 21 21 8 8 22 22 23 23 4 4 14 14 4 4 13 13 1 1 12 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 4 4 11 11 12 12 12 12 6 6 15 15 15 15 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 12 24 9 10 13 14 13 14 14 14 2 13 2 13 12 25 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 11 22 23 11 22 23 11 22 23 3 10 3 10 3 10 3 9 3 9 3 9 1 15 1 15 6 25 6 25 2 5 2 179.96 0.0545 -179.6178 -0.9587 -179.8281 0.1664 0.081 -179.9245 -0.0076 -180.0004 179.9848 0.0148 -0.0224 180.0076 -0.007 -179.9941 -38.183 -160.5435 79.3035 -160.37 77.2696 -42.8835 79.3941 -42.9663 -163.1194 33.3333 -83.8691 155.4519 155.5061 38.3037 -82.3752 -84.268 158.5296 37.8506 27.5737 -90.3858 150.0142 150.2716 32.3121 -87.2878 -89.9709 152.0696 32.4697 162.3496 -16.5331 -80.063 101.0544 38.7927 -140.09 174.3611 -6.8625 -67.0908 111.6856 52.1204 -129.1032 0.01 179.991 -179.9846 -0.0036 -179.9824 0.0043 0.0123 -180.001 0.0068 179.9735 -179.9749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.0264999999999 AuxInfo=1/0/N:7,8,9,10,14,11,12,13,15,1,6,3,4,5,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:26BrO1N2NNN2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s7;s7;s8;s3s9s10;s4;s1s12;s6s12;s2s5s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.221100 0.000000 4.371858 5.988137 0.000000 2.995271 4.797951 1.382939 0.000000 4.174589 2.273955 4.927407 4.140353 0.000000 4.687056 3.527287 4.143503 3.705886 1.338522 0.000000 7.330372 9.546085 3.656731 4.752107 8.574644 7.697522 0.000000 6.557373 9.142037 3.715982 4.435339 8.526177 7.850245 1.541455 0.000000 6.571452 8.410861 2.422913 3.714014 7.229384 6.268494 1.538554 2.474482 0.000000 5.035090 7.620257 2.552722 2.983413 7.119014 6.558431 2.475502 1.540490 2.487668 0.000000 5.079502 7.121050 1.300514 2.331417 6.208993 5.442821 2.432769 2.435638 1.511761 1.510022 0.000000 2.820439 3.633677 2.365461 1.385996 2.754372 2.435381 5.986956 5.797790 4.783588 4.367076 3.566168 0.000000 1.875884 2.414858 3.633949 2.387506 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4.186198 7.609451 6.624911 2.197042 2.886222 1.109074 3.100136 2.163791 5.249629 6.530524 5.375403 7.715343 2.455632 3.086882 3.941842 2.851375 0.000000 7.158280 8.696365 2.711091 4.064010 7.264361 6.208543 2.242373 3.417646 1.102674 3.382457 2.189198 5.020155 6.358522 4.990546 7.476060 2.771517 2.473141 4.294395 3.908895 1.779688 0.000000 4.736151 7.388453 2.956679 3.027120 7.022759 6.612086 2.965607 2.207946 3.188201 1.110884 2.175519 4.334528 5.045923 5.348510 6.472731 4.009423 2.952418 2.438015 3.076818 3.993436 3.848611 0.000000 4.473306 7.177830 2.920829 2.873474 6.872742 6.504038 3.400460 2.228902 3.333648 1.108458 2.210992 4.179285 4.842696 5.249637 6.280916 4.261625 3.921391 2.784810 2.423389 3.668614 4.269179 1.783210 0.000000 2.651517 5.017830 2.128557 1.029430 4.722352 4.522256 4.719283 4.092809 4.074489 2.544818 2.553449 2.075622 2.627925 3.381738 4.078278 5.747818 4.954447 4.683959 4.522811 4.567391 4.581826 2.523181 2.290109 0.000000 5.129260 5.203553 2.473919 2.698280 3.281951 2.071827 5.853813 6.160759 4.438572 5.026341 3.731374 2.207253 3.433789 1.089735 3.946712 6.660741 6.086423 7.084013 6.508119 4.648902 4.179776 5.290014 5.241100 3.721429 0.000000 5.002914 2.520376 5.928494 5.146574 1.023756 2.030187 9.561330 9.487426 8.302721 8.048412 7.213522 3.764848 3.323229 3.202707 2.098269 10.488278 9.709450 10.253059 9.825298 8.541464 8.171434 8.036839 7.888624 5.736502 4.090597 0.000000 0.7845445 0.2328787 0.1808033 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6216 NPrTT= 31458 LenC2= 5575 LenP2D= 18689. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 1.70D-03 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -656.008883394715 -655.432950223185 0.575933171529 -655.969566678044 -0.536616454859 -656.206351941690 -0.236785263646 -656.250790135564 -0.044438193874 -656.273601672851 -0.022811537287 -656.277689918662 -0.004088245811 -656.278627872796 -0.000937954134 -656.278753661211 -0.000125788415 -656.278758960171 -0.000005298960 -656.278759933067 -0.000000972896 -656.278760196923 -0.000000263856 -656.278760204860 -0.000000007936 -656.278760206061 -0.000000001201 -656.278760206287 -0.000000000227 -656.278760206302 -0.000000000015 -656.278760206 16 6.449462529279e+02 -3.336879187597e+03 1.129457862807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 939524096 MDV= 826139806 LenX= 826139806 LenY= 826109436 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.65632900e+00 -1.98157316e-02 5.16724374e-03 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 35 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002747228 0.031362802 0.000533135 -0.064091019 0.051050785 0.000848478 -0.003276173 -0.010368746 -0.000357071 0.006522174 -0.012568043 -0.000122542 0.004924527 0.010941328 0.000178152 0.000128569 -0.026121768 -0.000456189 0.009497388 -0.005785635 -0.004489719 0.007249861 0.007979633 0.004337225 0.001559703 -0.010276265 0.000974704 -0.005660834 0.009049244 -0.000887067 0.003073738 -0.003684486 -0.000800606 0.005660996 -0.000363687 -0.000027146 -0.008635044 -0.015400559 -0.000269951 0.021535234 0.007301105 0.000120663 0.036283005 -0.050339273 -0.000827313 0.001150352 -0.000013117 -0.000202348 -0.000951213 0.000350651 -0.000587071 0.000525107 0.000937245 0.000247630 -0.001057392 -0.000410405 0.000539115 -0.000597865 0.001045802 -0.000109246 -0.001478432 0.000778270 0.001573423 -0.001541602 0.000827389 -0.001131791 -0.002322194 0.001841480 0.000614481 -0.004219275 0.000003847 0.000085080 -0.005256366 0.004341828 0.000082518 0.003723984 0.007520574 0.000133457 0.064091019 0.013516601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.293942906538 -656.293984001661 -0.000041095122 -656.293983878420 0.000000123241 -656.293984116147 -0.000000237726 -656.293984187426 -0.000000071280 -656.293984196910 -0.000000009484 -656.293984197300 -0.000000000389 -656.293984197339 -0.000000000039 -656.293984197347 -0.000000000008 -656.293984197 9 6.444183744815e+02 -3.325313998698e+03 1.123917626813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 939524096 MDV= 826139806 LenX= 826139806 LenY= 826109436 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= 15051 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 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 -18.735449 -14.080337 -14.078047 -14.065390 -14.052142 -10.014341 -9.993327 -9.971120 -9.961975 -9.954426 -9.929846 -9.918402 -9.917892 -9.914340 -0.977401 -0.957194 -0.930075 -0.833474 -0.784921 -0.776481 -0.757153 -0.714009 -0.673839 -0.639865 -0.620123 -0.597035 -0.555979 -0.541480 -0.512281 -0.497874 -0.482866 -0.475827 -0.452068 -0.421612 -0.407758 -0.397263 -0.391289 -0.381704 -0.376579 -0.362159 -0.357569 -0.347846 -0.333520 -0.326340 -0.320671 -0.305355 -0.303557 -0.272777 -0.267103 -0.266861 -0.245139 -0.220355 -0.208276 -0.198492 -0.093906 -0.062546 -0.057145 -0.027289 0.018829 0.046989 0.049883 0.060905 0.063474 0.069866 0.073554 0.085306 0.096132 0.113491 0.117198 0.122091 0.125082 0.131227 0.138590 0.158158 0.160282 0.173334 0.173979 0.180051 0.187472 0.196778 0.203937 0.209515 0.232335 0.242499 0.248545 0.262468 0.270286 0.273537 0.277926 0.291079 0.298139 0.305289 0.319526 0.324471 0.338396 0.347463 0.355864 0.364057 0.365497 0.370089 0.383214 0.391282 0.395992 0.417076 0.424095 0.430008 0.433437 0.440156 0.447394 0.454538 0.467864 0.474656 0.485692 0.490835 0.503497 0.513824 0.518974 0.541883 0.560061 0.581805 0.607891 0.617308 0.623915 0.652393 0.670649 0.683710 0.705488 0.774677 0.785886 0.811300 0.821504 0.835695 0.858983 0.875377 0.884548 0.908804 0.927769 0.954706 0.962772 0.989551 1.004347 1.021682 1.046428 1.058827 1.069682 1.081632 1.120196 1.151121 1.182726 1.226928 1.255342 1.297660 1.323432 1.369496 1.410801 1.441288 1.521185 1.729906 8.055473 22.267797 22.418475 22.527056 22.547541 22.573835 22.589093 22.638852 22.645584 22.686852 31.389115 31.475608 31.483662 31.530441 41.575409 29.117533 22.045096 22.045325 22.047689 22.046148 15.957092 15.955606 15.955486 15.955750 15.953740 15.956819 15.958298 15.956746 15.958365 2.068628 2.017033 2.502862 1.737894 1.194348 1.962126 1.400332 1.556942 1.412962 1.609207 1.577497 1.808466 1.600557 1.353708 1.570666 1.474782 1.476980 1.399789 0.938542 1.202036 1.452244 1.040448 1.257234 1.281491 1.305490 1.393379 2.208633 1.398347 1.430500 1.297630 1.278703 1.162991 1.224797 0.864657 1.201769 1.916239 1.846672 1.823574 2.355289 1.694050 1.855834 1.757820 1.485774 2.086608 0.904340 0.228008 0.377217 1.620806 1.474028 2.202469 1.727985 1.017907 0.977199 1.302408 1.185270 2.281980 1.260172 1.374007 1.381607 1.509997 1.340790 1.682921 1.571197 1.104211 1.381353 1.449381 1.739721 1.938535 1.493949 1.588275 1.330879 1.262461 1.371822 1.983897 1.591057 1.328823 1.351494 2.101429 1.456714 1.480997 1.423045 1.947448 1.325386 1.538273 1.491575 1.540224 1.609732 2.429177 2.447256 2.246334 2.217359 2.377827 1.692571 2.401250 2.273235 1.079976 1.984564 1.702498 1.823793 2.021645 2.981705 3.245489 2.632721 1.972023 2.125390 2.033027 2.256978 2.682031 1.978637 2.003197 2.142909 2.007603 2.364961 2.304273 2.637297 2.805225 2.700963 2.510769 2.764024 2.663539 2.911701 2.940048 2.954416 3.003276 3.090211 2.824981 2.653821 2.757588 2.612590 2.707051 2.745441 2.595972 2.663186 2.760827 2.764715 2.656996 2.916570 3.611204 2.905010 2.729361 3.865729 3.929327 3.873461 5.206466 3.552439 57.410222 57.420541 57.400220 57.410593 57.396200 57.410590 57.375217 57.370560 57.378265 80.094251 80.077667 80.054008 80.050311 105.842217 6.444183744815D+02 PT1560.600S 2018-02-10T23:20:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O N N N N C C C C C C C C C H H H H H H H H H H H 0.054032 -0.225882 0.014826 -0.422907 -0.433034 0.075517 -0.438542 -0.441487 -0.492292 -0.532846 0.055974 0.577072 -0.515591 -0.417869 0.294517 0.230704 0.228144 0.231027 0.231006 0.242716 0.248516 0.244991 0.242972 0.299179 0.294514 0.354742 0.00000 -10.01434 -9.99333 -9.97112 -9.96197 -9.95443 -9.92985 -9.91840 -9.91789 -9.91434 -0.97740 -0.95719 -0.93007 -0.83347 -0.78492 -0.77648 -0.75715 -0.71401 -0.67384 -0.63986 -0.62012 -0.59704 -0.55598 -0.54148 -0.51228 -0.49787 -0.48287 -0.47583 -0.45207 -0.42161 -0.40776 -0.39726 -0.39129 -0.38170 -0.37658 -0.36216 -0.35757 -0.34785 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1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21464 0.79273 1.36451 0.93502 1.35620 0.50907 0.17770 0.54555 0.02863 0.00818 0.02385 1.13253 0.85916 0.97380 0.86583 1.10759 1.20736 1.05844 0.28160 0.38643 0.39006 1.15988 0.83008 0.89725 0.78874 0.90066 1.07662 0.89837 -0.03051 0.20987 0.27771 1.15912 0.83111 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0.51379 0.26784 0.50822 0.25726 0.51045 0.23985 0.50652 0.24974 0.50942 0.25459 0.48608 0.20787 0.50644 0.18907 0.48629 0.15675 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 Br O N N N N C C C C C C C C C H H H H H H H H H H H 0.043923 -0.262792 -0.008674 -0.417717 -0.426543 0.062260 -0.422656 -0.428350 -0.495579 -0.527068 0.101931 0.557609 -0.477938 -0.408187 0.280104 0.231926 0.217754 0.230177 0.218362 0.234517 0.249707 0.243738 0.235997 0.306050 0.304498 0.356951 0.00000 2.90579078e+00 -1.91255291e-01 4.32334417e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3858 -0.4861 0.1099 7.4026 -101.3746 -99.9627 -97.7620 13.2923 0.0452 0.1433 -1.6748 -0.2629 1.9377 13.2923 0.0452 0.1433 156.9130 -57.2601 1.6478 33.4415 -88.8956 3.7819 13.1351 -24.7345 0.0537 -2.0579 -5509.5133 -1298.2582 -138.9905 424.5585 -6.5572 62.8940 -3.3190 -12.9071 -3.8422 -1152.6871 -910.5295 -247.2625 -3.1221 -7.8511 31.8718 0 -656.2939842 7.951E-9 4.747E-5 -1.2451972,-0.1954696,1.4406668,9.8825247,0.0336228,0.1065054 C01 [X(C9H11Br1N4O1)] 2.9057908 -0.1912553 0.0432334 @ 0.000017378 0.000051302 0.000005062 -0.000024706 -0.000026584 0.000023889 -0.000057841 -0.000020455 0.000000443 -0.000043074 0.000001988 -0.000025451 0.000145619 -0.000149628 0.000018177 -0.000161847 0.000033578 -0.000000441 0.000027457 -0.000014816 -0.000028720 -0.000012564 0.000020052 0.000032662 -0.000039564 0.000013320 -0.000015584 0.000031330 0.000027929 -0.000042302 0.000124831 -0.000068060 0.000004450 -0.000018733 0.000051373 0.000000852 0.000000571 -0.000158682 0.000016333 0.000094435 0.000046135 -0.000001072 -0.000000835 0.000119956 -0.000049719 -0.000001878 0.000001737 0.000014582 0.000008139 0.000002551 0.000012635 -0.000005851 0.000002631 -0.000015576 0.000006581 0.000008601 -0.000017450 0.000016383 0.000009282 -0.000003660 -0.000020623 -0.000003935 0.000002876 -0.000032315 0.000006281 0.000029485 0.000000786 0.000005083 0.000036759 -0.000016838 0.000009231 0.000000042 -0.000002880 -0.000001093 0.000000721 -0.000033963 0.000032224 0.000001008 260.0264999999999 AuxInfo=1/0/N:7,8,9,10,14,11,12,13,15,1,6,3,4,5,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:26BrO1N2NNN2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s7;s7;s8;s3s9s10;s4;s1s12;s6s12;s2s5s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000250019 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11BrN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.0264999999999 0 1 AuxInfo=1/0/N:7,8,9,10,14,11,12,13,15,1,6,3,4,5,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:26BrO1N2NNN2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s7;s7;s8;s3s9s10;s4;s1s12;s6s12;s2s5s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11246.inp" -scrdir="/scratch/" chk=000250019-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 000250019 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 79 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 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 (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| 0.000188 0.000056 0.019787 0.006891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.790503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.6839812548 173 399 173 54 54 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 26 26 26 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 0 260.0264999999999 AuxInfo=1/0/N:7,8,9,10,14,11,12,13,15,1,6,3,4,5,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:26BrO1N2NNN2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s7;s7;s8;s3s9s10;s4;s1s12;s6s12;s2s5s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.211584 0.000000 4.564881 6.102332 0.000000 3.174655 4.885304 1.397699 0.000000 4.201093 2.337867 4.940441 4.123437 0.000000 4.787480 3.633949 4.150104 3.693579 1.368181 0.000000 7.319159 9.551563 3.651651 4.681191 8.573945 7.741104 0.000000 6.525197 9.101933 3.719551 4.366825 8.469253 7.837898 1.554042 0.000000 6.720371 8.565415 2.470070 3.736867 7.344890 6.404316 1.551792 2.442355 0.000000 5.006331 7.559341 2.562924 2.901903 7.025276 6.507107 2.453127 1.555136 2.504859 0.000000 5.202015 7.194200 1.311787 2.310889 6.213722 5.461562 2.414267 2.431902 1.521967 1.530726 0.000000 2.922749 3.699057 2.411427 1.383459 2.741258 2.454845 5.968606 5.744286 4.881105 4.284610 3.581272 0.000000 1.945663 2.451375 3.710394 2.438965 2.394006 2.841861 7.105005 6.676864 6.150273 5.143589 4.749838 1.402236 0.000000 4.267571 4.114990 2.816726 2.459301 2.297092 1.334015 6.422811 6.506791 5.111351 5.196826 4.127875 1.455078 2.445759 0.000000 2.910582 1.265117 4.913821 3.778111 1.435897 2.525918 8.439414 8.096084 7.383793 6.574349 6.062325 2.502943 1.455453 2.857044 0.000000 8.355052 10.567295 4.580847 5.682751 9.513660 8.617296 1.103210 2.225967 2.224230 3.431159 3.378125 6.949019 8.119312 7.313196 9.437776 0.000000 7.467592 9.683141 3.976244 4.931939 8.733587 7.922225 1.106545 2.194611 2.192184 2.851420 2.861446 6.176426 7.275814 6.631204 8.590627 1.784663 0.000000 6.915145 9.682199 4.623473 5.112833 9.230653 8.683341 2.229444 1.103139 3.424098 2.224045 3.374025 6.492871 7.304850 7.362123 8.747676 2.724204 2.480397 0.000000 6.887748 9.447742 4.144207 4.787331 8.816227 8.181006 2.192088 1.106285 2.837009 2.191969 2.928454 6.129676 7.049449 6.866094 8.451390 2.472302 3.092179 1.783088 0.000000 7.164385 8.905241 2.927115 4.186197 7.609451 6.624912 2.197042 2.886221 1.109073 3.100136 2.163791 5.249629 6.530524 5.375402 7.715343 2.455632 3.086882 3.941842 2.851376 0.000000 7.158280 8.696365 2.711091 4.064010 7.264361 6.208544 2.242373 3.417646 1.102674 3.382457 2.189198 5.020155 6.358523 4.990545 7.476060 2.771518 2.473141 4.294394 3.908895 1.779687 0.000000 4.736150 7.388453 2.956680 3.027120 7.022759 6.612086 2.965607 2.207946 3.188201 1.110884 2.175518 4.334528 5.045923 5.348510 6.472732 4.009423 2.952418 2.438015 3.076819 3.993436 3.848611 0.000000 4.473307 7.177831 2.920829 2.873474 6.872742 6.504038 3.400460 2.228901 3.333648 1.108458 2.210992 4.179285 4.842696 5.249638 6.280916 4.261624 3.921391 2.784810 2.423389 3.668614 4.269179 1.783210 0.000000 2.651517 5.017830 2.128557 1.029430 4.722351 4.522256 4.719284 4.092809 4.074489 2.544818 2.553449 2.075622 2.627925 3.381738 4.078278 5.747818 4.954448 4.683959 4.522811 4.567391 4.581826 2.523181 2.290110 0.000000 5.129260 5.203553 2.473919 2.698280 3.281951 2.071827 5.853813 6.160759 4.438572 5.026342 3.731375 2.207253 3.433790 1.089734 3.946713 6.660742 6.086423 7.084013 6.508119 4.648902 4.179776 5.290014 5.241100 3.721429 0.000000 5.002915 2.520377 5.928495 5.146574 1.023756 2.030186 9.561331 9.487426 8.302721 8.048413 7.213523 3.764848 3.323230 3.202707 2.098270 10.488278 9.709451 10.253059 9.825299 8.541464 8.171434 8.036839 7.888625 5.736503 4.090598 0.000000 C9H11BrN4O 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 0 260.0264999999999 AuxInfo=1/0/N:7,8,9,10,14,11,12,13,15,1,6,3,4,5,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,15.1/rA:26BrO1N2NNN2CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s7;s7;s8;s3s9s10;s4;s1s12;s6s12;s2s5s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7845445 0.2328787 0.1808033 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= 6216 NPrTT= 31458 LenC2= 5575 LenP2D= 18689. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 1.70D-03 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -656.030036939776 -655.364104516530 0.665932423247 -655.979473685508 -0.615369168978 -656.223862320504 -0.244388634996 -656.263475177909 -0.039612857405 -656.288555129135 -0.025079951226 -656.292685455039 -0.004130325904 -656.293729682091 -0.001044227052 -656.293919323368 -0.000189641277 -656.293933330479 -0.000014007111 -656.293934892906 -0.000001562427 -656.293935455813 -0.000000562906 -656.293935495865 -0.000000040052 -656.293935499467 -0.000000003602 -656.293935499698 -0.000000000232 -656.293935499724 -0.000000000025 -656.293935499717 0.000000000006 -656.293935500 17 6.444184663629e+02 -3.325313919030e+03 1.123917535912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=116018500. IVT= 110749 IEndB= 110749 NGot= 402653184 MDV= 289268610 LenX= 289268610 LenY= 289238240 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652747 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=115915660. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.93D-15 1.23D-09 XBig12= 6.55D+02 1.39D+01. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.93D-15 1.23D-09 XBig12= 2.35D+02 3.12D+00. 78 vectors produced by pass 2 Test12= 7.93D-15 1.23D-09 XBig12= 1.15D+00 2.23D-01. 78 vectors produced by pass 3 Test12= 7.93D-15 1.23D-09 XBig12= 1.33D-03 4.50D-03. 56 vectors produced by pass 4 Test12= 7.93D-15 1.23D-09 XBig12= 3.53D-07 5.69D-05. 12 vectors produced by pass 5 Test12= 7.93D-15 1.23D-09 XBig12= 2.39D-11 9.72D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.23D-09 XBig12= 4.11D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.562 -1.229 160.194 -1.419 -0.468 72.629 463.266 16.924 319.356 -5.646 -2.298 116.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1157.500S 2018-02-10T23:25:13.000+01:00 -18.73545 -14.08035 -14.07805 -14.06539 -14.05215 -10.01434 -9.99332 -9.97112 -9.96197 -9.95442 -9.92984 -9.91839 -9.91789 -9.91434 -0.97740 -0.95720 -0.93007 -0.83347 -0.78492 -0.77648 -0.75715 -0.71401 -0.67384 -0.63987 -0.62012 -0.59704 -0.55598 -0.54148 -0.51228 -0.49787 -0.48286 -0.47582 -0.45207 -0.42161 -0.40775 -0.39727 -0.39129 -0.38171 -0.37658 -0.36216 -0.35757 -0.34785 -0.33352 -0.32634 -0.32067 -0.30536 -0.30356 -0.27278 -0.26711 -0.26686 -0.24514 -0.22035 -0.20827 -0.19850 -0.09390 -0.06254 -0.05715 -0.02729 0.01882 0.04701 0.04989 0.06091 0.06348 0.06987 0.07355 0.08530 0.09613 0.11349 0.11720 0.12209 0.12507 0.13122 0.13860 0.15816 0.16028 0.17335 0.17399 0.18006 0.18749 0.19678 0.20393 0.20951 0.23234 0.24249 0.24855 0.26247 0.27036 0.27354 0.27792 0.29108 0.29816 0.30529 0.31953 0.32447 0.33838 0.34748 0.35586 0.36406 0.36550 0.37011 0.38324 0.39128 0.39601 0.41707 0.42409 0.43002 0.43345 0.44015 0.44739 0.45459 0.46786 0.47472 0.48568 0.49084 0.50350 0.51383 0.51898 0.54188 0.56008 0.58181 0.60786 0.61730 0.62391 0.65240 0.67068 0.68369 0.70549 0.77466 0.78590 0.81130 0.82147 0.83569 0.85898 0.87538 0.88455 0.90881 0.92779 0.95470 0.96277 0.98956 1.00436 1.02167 1.04644 1.05884 1.06970 1.08164 1.12020 1.15116 1.18273 1.22694 1.25534 1.29771 1.32344 1.36950 1.41082 1.44128 1.52118 1.72992 8.05547 22.26780 22.41848 22.52706 22.54755 22.57384 22.58909 22.63885 22.64559 22.68685 31.38912 31.47560 31.48366 31.53043 41.57540 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 Br O N N N N C C C C C C C C C H H H H H H H H H H H 0.043927 -0.262799 -0.008616 -0.417828 -0.426622 0.062234 -0.422611 -0.428349 -0.495626 -0.527019 0.101950 0.557685 -0.477984 -0.408184 0.280229 0.231917 0.217737 0.230169 0.218337 0.234504 0.249711 0.243725 0.235983 0.306066 0.304497 0.356967 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 Br O N N N N C C C C C C C C C 0.043927 -0.262799 -0.008616 -0.111762 -0.069655 0.062234 0.027042 0.020157 -0.011412 -0.047311 0.101950 0.557685 -0.477984 -0.103686 0.280229 0.00000 2.90936169e+00 -1.34237825e-01 -2.66620538e-02 2.49562270e+02 -1.22871786e+00 1.60194210e+02 -1.41890485e+00 -4.68077346e-01 7.26289237e+01 -8.7271 -5.7344 -0.0008 -0.0006 -0.0005 4.4896 35.1707 49.4854 54.7560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1130 49.4472 54.7331 82.9365 121.1177 158.6623 183.6922 196.7020 220.1203 246.8739 261.7280 317.8977 324.1100 453.4280 469.1803 510.6959 529.7965 549.5083 566.2194 580.0432 602.7290 638.7326 678.3088 718.5309 735.5019 757.2175 803.5790 837.5423 855.3268 874.9633 898.5016 912.3197 961.0693 977.7837 1007.0202 1010.7046 1051.3076 1078.4400 1100.1160 1133.6620 1154.2845 1202.8433 1207.4188 1222.2489 1239.2088 1272.1470 1289.0061 1299.2030 1314.1881 1317.4206 1380.2495 1421.6900 1428.2639 1447.4118 1449.8288 1473.6707 1482.5330 1513.8273 1597.1654 1622.9948 1637.0473 2957.0818 2978.9505 3001.2017 3003.7610 3017.1558 3071.6054 3074.4207 3086.3711 3211.0689 3410.8786 3534.3382 3.8975 3.6573 6.5433 4.4270 4.3135 7.8847 7.1284 4.4030 2.0040 4.4369 9.0360 4.2452 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