Gaussian 09 GINC-KIMIK2023 CBGUSER 000210948 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 139.95749999999998 0 1 AuxInfo=1/0/N:6,4,5,2,3,1/CRV:3.3,5.3/rA:15BrCC3CC3CHHHHHHHHH/rB:;s1s2;s2;s3;s5;s2;s2;s4;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28557.inp" -scrdir="/scratch/" chk=000210948.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 000210948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 2 3 4 4 4 5 5 6 6 6 3 3 4 7 8 5 9 10 11 6 12 13 14 15 1.9306 1.4942 1.5278 1.1126 1.1119 1.3352 1.0985 1.0954 1.0964 1.4873 1.0947 1.0965 1.102 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 1 1 2 2 2 2 9 9 10 3 3 6 5 5 5 13 13 14 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 4 7 8 7 8 8 2 5 5 9 10 11 10 11 11 6 12 12 13 14 15 14 15 15 111.6755 110.2067 110.0859 109.8322 109.7103 105.127 114.0961 120.1937 125.7095 111.4631 111.194 111.5676 107.4729 107.122 107.8053 124.8026 119.9889 115.2085 112.4254 111.4588 111.401 107.4293 107.4377 106.3783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 8 8 3 3 3 7 7 7 8 8 8 1 1 2 2 3 3 3 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 1 5 1 5 1 5 9 10 11 9 10 11 9 10 11 6 12 6 12 13 14 15 13 14 15 -72.6667 107.0406 49.6983 -130.5944 165.2084 -15.0843 62.3993 -177.7009 -57.308 -60.1801 59.7196 -179.8875 -175.2602 -55.3604 65.0325 -0.2848 179.7198 -179.9757 0.0289 -179.5998 -58.9102 59.7408 0.3957 121.0854 -120.2636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 1431 NPrTT= 6808 LenC2= 1414 LenP2D= 5325. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 79 RedAO= T EigKep= 2.80D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00399 0.00938 0.01717 0.01891 0.02881 0.04082 0.05214 0.05568 0.05635 0.07267 0.07336 0.09740 0.12645 0.13145 0.15907 0.16000 0.16002 0.16008 0.16062 0.16111 0.17880 0.20685 0.22153 0.24291 0.25367 0.30033 0.32231 0.32425 0.33257 0.33456 0.33553 0.33927 0.34078 0.34151 0.34200 0.34966 0.36075 0.61017 RFO step: Lambda=-1.68130961D-07. 1 2 3 0.00165215 0.00000142 0.00000000 0.00000135 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.76756 2.85719 2.92804 2.09251 2.09442 2.56153 2.08590 2.08821 2.08707 2.85744 2.08021 2.08349 2.09056 2.09074 1.99335 1.91096 1.87127 1.90665 1.91055 1.86673 1.98621 2.06983 2.22715 1.93593 1.92442 1.93544 1.88731 1.88695 1.89233 2.22766 2.00739 2.04814 1.93774 1.94096 1.94184 1.89000 1.89022 1.86026 -1.17950 1.96264 0.96465 -2.17639 2.98386 -0.15718 1.06450 -3.12854 -1.03244 -1.08200 1.00815 3.10425 -3.12068 -1.03053 1.06557 0.00538 -3.13642 -3.13678 0.00460 -3.13682 -1.03112 1.03978 0.00498 2.11069 -2.10160 -0.00009 0.00006 -0.00005 0.00001 0.00000 0.00010 0.00002 0.00002 0.00002 0.00006 -0.00002 0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00005 0.00008 -0.00014 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00007 -0.00009 0.00009 0.00005 0.00003 0.00009 0.00003 0.00008 0.00015 -0.00007 0.00005 0.00011 0.00010 0.00033 -0.00004 0.00023 -0.00002 -0.00006 -0.00049 0.00002 0.00027 -0.00030 0.00025 0.00023 -0.00001 -0.00017 -0.00017 -0.00015 -0.00009 0.00056 -0.00047 0.00019 0.00024 0.00031 -0.00027 -0.00029 -0.00023 0.00102 0.00095 0.00120 0.00113 0.00073 0.00065 0.00030 0.00040 0.00035 0.00013 0.00023 0.00018 0.00076 0.00086 0.00081 -0.00026 -0.00074 -0.00018 -0.00067 -0.00051 -0.00055 -0.00048 -0.00001 -0.00005 0.00001 -0.00049 0.00016 -0.00018 0.00002 -0.00002 0.00011 -0.00003 0.00002 -0.00001 0.00003 -0.00004 0.00002 -0.00003 -0.00006 0.00017 -0.00021 -0.00024 -0.00006 0.00021 0.00012 0.00020 0.00007 -0.00027 0.00000 -0.00012 0.00015 0.00003 -0.00006 0.00000 -0.00006 -0.00007 0.00014 -0.00009 -0.00013 -0.00007 0.00008 0.00015 0.00008 0.00174 0.00153 0.00163 0.00142 0.00153 0.00133 0.00081 0.00077 0.00079 0.00100 0.00096 0.00098 0.00076 0.00072 0.00075 -0.00025 -0.00018 -0.00003 0.00004 -0.00121 -0.00125 -0.00129 -0.00128 -0.00133 -0.00136 -0.00056 0.00009 -0.00026 0.00011 0.00003 0.00014 0.00006 0.00005 0.00008 0.00018 -0.00011 0.00007 0.00008 0.00004 0.00050 -0.00025 -0.00002 -0.00007 0.00015 -0.00037 0.00022 0.00035 -0.00057 0.00025 0.00011 0.00014 -0.00014 -0.00023 -0.00015 -0.00015 0.00049 -0.00034 0.00010 0.00012 0.00024 -0.00018 -0.00014 -0.00015 0.00276 0.00248 0.00283 0.00255 0.00226 0.00198 0.00110 0.00116 0.00114 0.00112 0.00118 0.00116 0.00152 0.00159 0.00156 -0.00051 -0.00092 -0.00021 -0.00063 -0.00172 -0.00181 -0.00177 -0.00129 -0.00138 -0.00134 3.76701 2.85728 2.92778 2.09262 2.09445 2.56167 2.08596 2.08827 2.08714 2.85762 2.08010 2.08356 2.09063 2.09078 1.99385 1.91071 1.87125 1.90657 1.91070 1.86636 1.98643 2.07018 2.22658 1.93618 1.92454 1.93557 1.88717 1.88672 1.89218 2.22751 2.00788 2.04780 1.93784 1.94107 1.94208 1.88981 1.89008 1.86011 -1.17674 1.96512 0.96749 -2.17384 2.98612 -0.15520 1.06560 -3.12738 -1.03130 -1.08088 1.00933 3.10541 -3.11916 -1.02895 1.06713 0.00488 -3.13734 -3.13700 0.00397 -3.13854 -1.03292 1.03801 0.00369 2.10931 -2.10295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000033 0.007336 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.314029e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 2 3 4 4 4 5 5 6 6 6 3 3 4 7 8 5 9 10 11 6 12 13 14 15 1.9937 1.512 1.5495 1.1073 1.1083 1.3555 1.1038 1.105 1.1044 1.5121 1.1008 1.1025 1.1063 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 4 4 7 1 1 2 2 2 2 9 9 10 3 3 6 5 5 5 13 13 14 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 4 7 8 7 8 8 2 5 5 9 10 11 10 11 11 6 12 12 13 14 15 14 15 15 114.2107 109.4899 107.2159 109.2427 109.4666 106.9556 113.8013 118.5923 127.6064 110.9208 110.2614 110.8923 108.1349 108.114 108.4225 127.6355 115.0148 117.3497 111.0244 111.2086 111.2595 108.289 108.3016 106.5851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4 4 7 7 8 8 3 3 3 7 7 7 8 8 8 1 1 2 2 3 3 3 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 1 5 1 5 1 5 9 10 11 9 10 11 9 10 11 6 12 6 12 13 14 15 13 14 -67.5803 112.4512 55.2707 -124.6978 170.9626 -9.0059 60.9912 -179.2521 -59.1542 -61.994 57.7627 177.8606 -178.802 -59.0452 61.0527 0.3084 -179.7036 -179.7245 0.2635 -179.7266 -59.0785 59.5749 0.2856 120.9337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 139.95749999999998 AuxInfo=1/0/N:6,4,5,2,3,1/CRV:3.3,5.3/rA:15BrCC3CC3CHHHHHHHHH/rB:;s1s2;s2;s3;s5;s2;s2;s4;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.883591 0.000000 1.930551 1.494206 0.000000 3.425502 1.527754 2.500594 0.000000 2.846482 2.518785 1.335182 3.485142 0.000000 3.186568 3.907370 2.502350 4.767264 1.487338 0.000000 2.987787 1.112617 2.149195 2.173781 3.286768 4.564864 0.000000 3.854008 1.111919 2.147135 2.171691 2.670334 4.151806 1.766343 0.000000 3.035318 2.183784 2.795733 1.098511 3.934644 5.014557 2.529720 3.096057 0.000000 4.391772 2.178053 3.454550 1.095384 4.409377 5.768950 2.521153 2.491547 1.768948 0.000000 3.845938 2.183482 2.757166 1.096396 3.393792 4.587897 3.097983 2.559501 1.765780 1.770996 0.000000 3.871484 2.767198 2.107627 3.712461 1.094665 2.190287 3.622791 2.467298 4.407919 4.473164 3.490365 0.000000 4.280753 4.676738 3.401216 5.538818 2.158415 1.096495 5.397483 4.705239 5.908949 6.488384 5.233146 2.371986 0.000000 3.086178 4.279603 2.851086 5.306381 2.150805 1.102046 4.697677 4.603328 5.449736 6.295029 5.320065 2.938716 1.772203 0.000000 3.092560 4.281818 2.855149 4.836857 2.150155 1.102132 4.990183 4.705470 4.904175 5.903251 4.548294 2.933896 1.772368 1.764705 0.000000 2.3385310 1.9974746 1.1686914 -0.78318 -0.70697 -0.69478 -0.61722 -0.55662 -0.48105 -0.42749 -0.41426 -0.37769 -0.36528 -0.35855 -0.33942 -0.32066 -0.30502 -0.29995 -0.27245 -0.24759 -0.20872 -0.02714 -0.02321 0.03859 0.04419 0.05453 0.10955 0.11468 0.12777 0.13627 0.15050 0.17493 0.17746 0.18312 0.19645 0.19758 0.20793 0.22676 0.26263 0.26697 0.27451 0.28891 0.29842 0.32098 0.33480 0.35760 0.37234 0.38158 0.42744 0.43878 0.44244 0.45644 0.47005 0.50047 0.54780 0.60901 0.67404 0.73354 0.87897 0.91608 0.95414 0.98542 1.04357 1.06708 1.08025 1.08509 1.10608 1.11351 1.16247 1.28173 1.32773 7.63872 22.36704 22.56492 22.61082 22.65338 22.72540 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 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 -9.94511 -9.90887 -9.90787 -9.88878 -9.88307 -0.78318 -0.70697 -0.69478 -0.61722 -0.55662 -0.48105 -0.42749 -0.41426 -0.37769 -0.36528 -0.35855 -0.33942 -0.32066 -0.30502 -0.29995 -0.27245 -0.24759 -0.20872 -0.02714 -0.02321 0.03859 0.04419 0.05453 0.10955 0.11468 0.12777 0.13627 0.15050 0.17493 0.17746 0.18312 0.19645 0.19758 0.20793 0.22676 0.26263 0.26697 0.27451 0.28891 0.29842 0.32098 0.33480 0.35760 0.37234 0.38158 0.42744 0.43878 0.44244 0.45644 0.47005 0.50047 0.54780 0.60901 0.67404 0.73354 0.87897 0.91608 0.95414 0.98542 1.04357 1.06708 1.08025 1.08509 1.10608 1.11351 1.16247 1.28173 1.32773 7.63872 22.36704 22.56492 22.61082 22.65338 22.72540 0.00007 -0.00029 -0.00029 -0.00018 -0.00005 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1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21231 0.78766 1.36591 0.98604 1.32573 0.52293 0.20865 0.53487 0.03794 0.01862 0.02709 1.17426 0.81424 0.72640 0.64351 0.85818 0.92721 0.89433 0.08182 0.20971 0.12639 1.17456 0.81395 0.75679 0.51471 0.93643 0.75967 0.82904 0.05576 -0.08420 0.24238 1.17423 0.81438 0.72740 0.66969 0.89917 0.93419 0.88593 0.17177 0.23307 0.15285 1.17439 0.81415 0.75236 0.45960 0.90073 0.91700 0.79142 0.07009 0.11800 0.22071 1.17418 0.81435 0.72697 0.69654 0.88206 0.93268 0.92712 0.14663 0.22010 0.22227 0.50821 0.26089 0.50959 0.26868 0.51193 0.25074 0.51494 0.26256 0.51338 0.25988 0.51357 0.24444 0.51452 0.26196 0.50652 0.24143 0.50666 0.24316 0.1991 1.7812 -0.2947 1.8164 -44.1208 -47.0841 -48.2638 -0.7367 -1.1116 -0.5603 2.3688 -0.5945 -1.7742 -0.7367 -1.1116 -0.5603 1.7523 42.0113 -9.2807 -0.4305 15.9654 -3.9752 2.7062 13.1333 -3.3963 -0.3865 -703.1071 -414.4777 -125.6426 -8.4699 4.1802 -7.4807 10.1125 4.0278 20.8763 -190.5269 -141.0674 -95.0210 6.9290 2.4371 -0.3074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.95749999999998 AuxInfo=1/0/N:6,4,5,2,3,1/CRV:3.3,5.3/rA:15BrCC3CC3CHHHHHHHHH/rB:;s1s2;s2;s3;s5;s2;s2;s4;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.948547 0.000000 1.993708 1.511961 0.000000 3.474537 1.549453 2.570660 0.000000 2.898092 2.573855 1.355505 3.627299 0.000000 3.279963 3.998343 2.574295 4.942340 1.512092 0.000000 3.076059 1.107307 2.151586 2.181247 3.294756 4.620119 0.000000 3.905953 1.108319 2.122815 2.184897 2.672461 4.182867 1.780536 0.000000 3.053169 2.200141 2.856207 1.103810 4.058661 5.181842 2.544218 3.107906 0.000000 4.442758 2.192667 3.514064 1.105036 4.542250 5.935973 2.507570 2.519735 1.788521 0.000000 3.900181 2.200245 2.842167 1.104428 3.579117 4.806019 3.105072 2.541904 1.787792 1.792270 0.000000 3.905554 2.750934 2.076310 3.811028 1.100800 2.242232 3.546560 2.388969 4.493294 4.560788 3.652297 0.000000 4.376492 4.738922 3.450076 5.703262 2.167540 1.102536 5.414819 4.698036 6.072973 6.642350 5.451917 2.413927 0.000000 3.181702 4.377996 2.930170 5.463376 2.172690 1.106276 4.762140 4.665028 5.588508 6.440283 5.516635 2.983839 1.790236 0.000000 3.194543 4.378438 2.933827 5.022510 2.173401 1.106373 5.073234 4.724745 5.100001 6.088643 4.765420 2.981830 1.790457 1.773875 0.000000 2.2411285 1.9200238 1.1126620 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= 79 79 79 79 79 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1431 NPrTT= 6808 LenC2= 1412 LenP2D= 5295. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 79 RedAO= T EigKep= 2.79D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 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= 79 79 79 79 79 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -208.828658260425 -208.879692518422 -0.051034257997 -209.001984727462 -0.122292209040 -209.001004771627 0.000979955835 -209.004423773656 -0.003419002029 -209.004728033224 -0.000304259568 -209.004735856454 -0.000007823230 -209.004735956418 -0.000000099963 -209.004735985723 -0.000000029306 -209.004735986319 -0.000000000596 -209.004735986326 -0.000000000006 -209.004735986329 -0.000000000003 -209.004735986 12 1.992339739954e+02 -8.979857343248e+02 2.803599164382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5931587. IVT= 38251 IEndB= 38251 NGot= 939524096 MDV= 934491466 LenX= 934491466 LenY= 934484784 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= 3160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.83280829e-02 7.00782310e-01 -1.15940234e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.002899654 -0.016721274 0.004183617 0.008055078 0.000719699 -0.011673593 0.013938001 0.007103073 -0.010445711 0.008127571 -0.001766548 0.005473225 -0.015269183 0.011345082 0.001258748 -0.014558601 -0.002610426 0.005158832 -0.000756896 0.000718226 0.002888469 -0.003557439 -0.001310827 0.003216656 -0.000145499 -0.003957491 0.000926325 0.006118967 0.001577774 -0.002329988 -0.002527052 0.004295666 0.002910322 0.007041207 0.000750063 -0.002569499 -0.001601321 0.004230190 -0.000418591 -0.001294367 -0.002593627 -0.001446304 -0.000670811 -0.001779580 0.002867493 0.016721274 0.006321133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -209.008812903750 -209.008852687088 -0.000039783338 -209.008852711569 -0.000000024481 -209.008852728708 -0.000000017139 -209.008852753027 -0.000000024319 -209.008852753855 -0.000000000828 -209.008852753923 -0.000000000068 -209.008852753930 -0.000000000006 -209.008852753931 -0.000000000002 -209.008852754 9 1.989673914339e+02 -8.905316398620e+02 2.767863315948e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5931587. IVT= 38251 IEndB= 38251 NGot= 939524096 MDV= 934491466 LenX= 934491466 LenY= 934484784 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= 3160 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 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 -9.953574 -9.915786 -9.914606 -9.895749 -9.888689 -0.770360 -0.702764 -0.690951 -0.618970 -0.558704 -0.477835 -0.421454 -0.413635 -0.376224 -0.365825 -0.356179 -0.338790 -0.322011 -0.307565 -0.301722 -0.267950 -0.245204 -0.210499 -0.039192 -0.028722 0.039288 0.045622 0.053450 0.106722 0.107476 0.122422 0.134201 0.144545 0.169361 0.175265 0.182906 0.188501 0.194726 0.202604 0.226447 0.259448 0.268359 0.272500 0.283310 0.295730 0.314795 0.325205 0.342655 0.370013 0.382229 0.416315 0.430001 0.432734 0.442574 0.470679 0.495317 0.544671 0.586285 0.667061 0.736247 0.874824 0.911804 0.954727 0.976179 1.027002 1.061438 1.080988 1.084588 1.096855 1.105188 1.158434 1.262391 1.313744 7.336604 22.358316 22.561187 22.602243 22.641491 22.704305 15.958098 15.956802 15.957930 15.956954 15.957713 1.069163 0.981691 1.402383 1.414951 1.418202 1.173887 1.022747 0.965427 1.060092 1.009471 1.001082 1.181466 1.106555 1.167051 1.046159 0.847958 0.750006 1.077908 1.383821 1.397560 0.380828 0.288707 0.360312 0.985262 1.070012 0.982759 1.051120 1.117902 0.911931 0.911432 1.016467 1.088337 1.007487 1.132945 1.100420 1.305818 1.245221 1.259735 0.872142 1.354574 1.408065 1.634237 1.617364 1.794041 1.254976 1.660659 2.032822 2.210544 1.586781 1.059207 1.951577 1.503829 3.103499 1.960447 1.931747 3.101507 3.081636 3.103630 3.133271 2.645905 2.510418 2.580059 2.496327 2.579960 2.672079 2.551741 2.574184 2.631067 3.331680 57.400402 57.409971 57.392459 57.376544 57.389211 1.989673914339D+02 PT272.400S 2017-11-20T09:54:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br C C C C C H H H H H H H H H -0.027761 -0.456051 0.000912 -0.662679 -0.218459 -0.742896 0.230899 0.221729 0.237333 0.222501 0.226741 0.241987 0.223516 0.252051 0.250178 0.00000 -0.77036 -0.70276 -0.69095 -0.61897 -0.55870 -0.47784 -0.42145 -0.41363 -0.37622 -0.36582 -0.35618 -0.33879 -0.32201 -0.30757 -0.30172 -0.26795 -0.24520 -0.21050 -0.03919 -0.02872 0.03929 0.04562 0.05345 0.10672 0.10748 0.12242 0.13420 0.14455 0.16936 0.17526 0.18291 0.18850 0.19473 0.20260 0.22645 0.25945 0.26836 0.27250 0.28331 0.29573 0.31479 0.32521 0.34266 0.37001 0.38223 0.41631 0.43000 0.43273 0.44257 0.47068 0.49532 0.54467 0.58628 0.66706 0.73625 0.87482 0.91180 0.95473 0.97618 1.02700 1.06144 1.08099 1.08459 1.09686 1.10519 1.15843 1.26239 1.31374 7.33660 22.35832 22.56119 22.60224 22.64149 22.70430 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 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 -9.95357 -9.91579 -9.91461 -9.89575 -9.88869 -0.77036 -0.70276 -0.69095 -0.61897 -0.55870 -0.47784 -0.42145 -0.41363 -0.37622 -0.36582 -0.35618 -0.33879 -0.32201 -0.30757 -0.30172 -0.26795 -0.24520 -0.21050 -0.03919 -0.02872 0.03929 0.04562 0.05345 0.10672 0.10748 0.12242 0.13420 0.14455 0.16936 0.17526 0.18291 0.18850 0.19473 0.20260 0.22645 0.25945 0.26836 0.27250 0.28331 0.29573 0.31479 0.32521 0.34266 0.37001 0.38223 0.41631 0.43000 0.43273 0.44257 0.47068 0.49532 0.54467 0.58628 0.66706 0.73625 0.87482 0.91180 0.95473 0.97618 1.02700 1.06144 1.08099 1.08459 1.09686 1.10519 1.15843 1.26239 1.31374 7.33660 22.35832 22.56119 22.60224 22.64149 22.70430 0.00012 -0.00027 -0.00029 -0.00019 -0.00003 0.35844 0.45412 -0.05131 0.11858 0.00140 -0.16301 -0.00187 0.06914 -0.02655 0.02954 -0.04817 -0.00058 0.01929 0.01121 -0.03954 0.00062 -0.00078 0.00009 -0.19453 -0.00520 -0.02130 0.01024 0.00144 0.03117 0.00257 0.03306 0.02651 0.00413 -0.01225 0.02292 0.04292 -0.02416 0.03774 0.02190 0.12944 0.02410 0.02865 -0.01403 -0.05045 0.02695 -0.00156 -0.00272 -0.01238 0.04415 0.16487 0.02671 0.07074 -0.04349 -0.00219 -0.00114 0.03283 -0.01392 0.00527 0.13919 -0.06031 0.02147 -0.01505 0.00792 -0.01635 0.04315 0.00602 -0.02122 0.01680 0.01057 0.00232 -0.02928 -0.02098 -0.03127 -2.29646 0.02169 -0.00257 0.02191 0.02796 0.03585 -0.00024 0.00103 0.00125 0.00078 -0.00011 0.19953 0.32150 -0.03740 0.11719 -0.00251 -0.16565 -0.00776 0.06757 -0.02889 0.03437 -0.05596 -0.00904 0.02056 0.00683 -0.04566 0.00011 -0.00717 -0.00054 -0.53638 -0.02131 -0.06630 0.05481 -0.08683 0.14214 -0.03275 0.00509 -0.05261 -0.01231 -0.00166 0.17467 0.29619 -0.24615 0.26274 0.18502 0.67234 0.25212 0.08522 -0.07554 0.00932 0.14647 -0.00987 -0.21714 -0.64031 0.11413 1.33129 -0.04785 0.19675 -0.18925 0.13229 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-0.02529 0.05873 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21351 0.78264 1.36136 0.98621 1.31808 0.53726 0.23139 0.54137 0.03906 0.01783 0.02818 1.17428 0.81425 0.72739 0.64499 0.84774 0.92614 0.89441 0.08200 0.19372 0.13872 1.17468 0.81392 0.76124 0.52609 0.92885 0.72808 0.81577 0.04250 -0.03334 0.23624 1.17426 0.81440 0.72641 0.68140 0.88622 0.93221 0.88255 0.16388 0.23186 0.15743 1.17444 0.81418 0.75338 0.47582 0.89391 0.90458 0.78530 0.06711 0.11367 0.22976 1.17422 0.81438 0.72672 0.70374 0.86748 0.93119 0.92592 0.14716 0.21146 0.22181 0.50969 0.25649 0.51057 0.27310 0.50922 0.25282 0.51079 0.27063 0.51015 0.26701 0.51103 0.26154 0.51154 0.26682 0.50458 0.24337 0.50471 0.24453 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br C C C C C H H H H H H H H H -0.056905 -0.443635 0.005968 -0.650615 -0.212138 -0.724074 0.233815 0.216331 0.237954 0.218583 0.222839 0.227428 0.221642 0.252048 0.250759 0.00000 8.03233186e-02 7.96504099e-01 -1.64762019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2042 2.0245 -0.4188 2.0774 -43.4994 -47.5596 -48.4802 -0.7479 -1.1364 -0.5462 3.0137 -1.0465 -1.9672 -0.7479 -1.1364 -0.5462 0.6516 44.2440 -13.3467 -0.3720 16.6243 -5.2740 2.4592 13.7083 -4.9191 -0.2055 -739.1836 -428.6933 -127.7066 -6.5133 1.5748 -5.0451 17.8190 2.1140 30.5365 -199.3506 -148.3433 -97.2926 9.9165 2.5962 0.5660 0 -209.0088528 3.441E-9 6.658E-5 2.2406129,-0.7780817,-1.4625313,-0.5560507,-0.8448902,-0.4060914 C01 [X(C5H9Br1)] 0.0803233 0.7965041 -0.164762 @ 0.000019816 0.000087925 -0.000000358 0.000086046 0.000111911 0.000088423 -0.000049977 -0.000307458 0.000034804 -0.000061743 -0.000022926 -0.000099208 0.000062425 0.000182308 -0.000081730 -0.000006179 -0.000009400 0.000028795 -0.000012826 -0.000010938 -0.000011683 -0.000004089 -0.000007929 -0.000017858 0.000012499 -0.000024141 0.000020396 0.000023715 0.000002953 0.000005161 0.000001751 -0.000004520 0.000030880 -0.000024383 -0.000014725 0.000011474 -0.000012289 0.000025232 0.000008551 -0.000020741 0.000002629 -0.000017538 -0.000014024 -0.000010921 -0.000000109 139.95749999999998 AuxInfo=1/0/N:6,4,5,2,3,1/CRV:3.3,5.3/rA:15BrCC3CC3CHHHHHHHHH/rB:;s1s2;s2;s3;s5;s2;s2;s4;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000210948 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H9Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 139.95749999999998 0 1 AuxInfo=1/0/N:6,4,5,2,3,1/CRV:3.3,5.3/rA:15BrCC3CC3CHHHHHHHHH/rB:;s1s2;s2;s3;s5;s2;s2;s4;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5991.inp" -scrdir="/scratch/" chk=000210948-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 000210948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 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 (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| 0.000250 0.000065 0.060660 0.018720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.022473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 205.7690607198 79 175 79 23 23 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.95749999999998 AuxInfo=1/0/N:6,4,5,2,3,1/CRV:3.3,5.3/rA:15BrCC3CC3CHHHHHHHHH/rB:;s1s2;s2;s3;s5;s2;s2;s4;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.948547 0.000000 1.993708 1.511961 0.000000 3.474538 1.549453 2.570661 0.000000 2.898092 2.573855 1.355505 3.627299 0.000000 3.279963 3.998343 2.574295 4.942341 1.512093 0.000000 3.076060 1.107307 2.151586 2.181247 3.294756 4.620119 0.000000 3.905954 1.108319 2.122815 2.184897 2.672461 4.182867 1.780536 0.000000 3.053169 2.200141 2.856206 1.103811 4.058661 5.181841 2.544219 3.107906 0.000000 4.442758 2.192667 3.514063 1.105035 4.542249 5.935972 2.507570 2.519734 1.788522 0.000000 3.900181 2.200245 2.842167 1.104427 3.579116 4.806018 3.105072 2.541904 1.787792 1.792269 0.000000 3.905554 2.750933 2.076310 3.811028 1.100800 2.242233 3.546559 2.388969 4.493294 4.560787 3.652297 0.000000 4.376491 4.738922 3.450076 5.703262 2.167541 1.102536 5.414818 4.698036 6.072973 6.642349 5.451917 2.413927 0.000000 3.181702 4.377996 2.930170 5.463376 2.172691 1.106276 4.762140 4.665028 5.588508 6.440283 5.516635 2.983839 1.790236 0.000000 3.194543 4.378439 2.933829 5.022511 2.173402 1.106373 5.073235 4.724746 5.100001 6.088643 4.765420 2.981831 1.790457 1.773875 0.000000 C5H9Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.95749999999998 AuxInfo=1/0/N:6,4,5,2,3,1/CRV:3.3,5.3/rA:15BrCC3CC3CHHHHHHHHH/rB:;s1s2;s2;s3;s5;s2;s2;s4;s4;s4;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 2.2411286 1.9200233 1.1126619 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= 1431 NPrTT= 6808 LenC2= 1412 LenP2D= 5295. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 79 RedAO= T EigKep= 2.79D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 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= 79 79 79 79 79 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -208.848983555189 -208.894758296194 -0.045774741005 -209.004579446533 -0.109821150339 -209.003763632571 0.000815813962 -209.008382636601 -0.004619004030 -209.008814178492 -0.000431541891 -209.008823058896 -0.000008880403 -209.008823212726 -0.000000153830 -209.008823246078 -0.000000033353 -209.008823247182 -0.000000001104 -209.008823247274 -0.000000000092 -209.008823247276 -0.000000000002 -209.008823247 12 1.989675048641e+02 -8.905318140726e+02 2.767864252414e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5931719. IVT= 38383 IEndB= 38383 NGot= 939524096 MDV= 934491334 LenX= 934491334 LenY= 934484652 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= 3160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523863 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5914344. 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= 3160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 46 vectors produced by pass 0 Test12= 2.68D-15 2.08D-09 XBig12= 1.26D+02 6.18D+00. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.68D-15 2.08D-09 XBig12= 2.18D+01 1.65D+00. 45 vectors produced by pass 2 Test12= 2.68D-15 2.08D-09 XBig12= 6.24D-02 3.50D-02. 45 vectors produced by pass 3 Test12= 2.68D-15 2.08D-09 XBig12= 1.23D-05 5.73D-04. 19 vectors produced by pass 4 Test12= 2.68D-15 2.08D-09 XBig12= 5.82D-10 3.83D-06. 3 vectors produced by pass 5 Test12= 2.68D-15 2.08D-09 XBig12= 1.25D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 203 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.990 -3.505 86.059 -3.432 -1.687 44.872 114.488 -9.140 159.061 -9.155 -3.055 66.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT211.700S 2017-11-20T09:55:33.000+01:00 -9.95356 -9.91578 -9.91461 -9.89575 -9.88869 -0.77035 -0.70276 -0.69095 -0.61897 -0.55870 -0.47783 -0.42145 -0.41363 -0.37622 -0.36583 -0.35618 -0.33879 -0.32201 -0.30756 -0.30172 -0.26795 -0.24519 -0.21050 -0.03918 -0.02872 0.03929 0.04560 0.05345 0.10672 0.10748 0.12244 0.13420 0.14454 0.16937 0.17526 0.18291 0.18851 0.19472 0.20260 0.22645 0.25946 0.26837 0.27249 0.28331 0.29574 0.31479 0.32522 0.34265 0.37003 0.38219 0.41630 0.43003 0.43275 0.44258 0.47064 0.49536 0.54468 0.58629 0.66707 0.73627 0.87482 0.91181 0.95473 0.97618 1.02700 1.06143 1.08099 1.08459 1.09686 1.10519 1.15844 1.26240 1.31375 7.33663 22.35832 22.56119 22.60224 22.64149 22.70431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br C C C C C H H H H H H H H H -0.056971 -0.443571 0.005985 -0.650616 -0.212115 -0.724056 0.233810 0.216317 0.237951 0.218580 0.222836 0.227405 0.221655 0.252043 0.250746 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br C C C C C -0.056971 0.006557 0.005985 0.028752 0.015290 0.000387 0.00000 2.09203093e-01 7.88970613e-01 -4.46316554e-02 7.79897204e+01 -3.50500657e+00 8.60586499e+01 -3.43195452e+00 -1.68687952e+00 4.48719346e+01 -60.5534 -15.9470 -11.6553 -7.6599 -0.0002 0.0004 0.0005 71.4119 157.9142 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 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 -60.4636 71.3883 157.9129 178.1474 201.5067 286.5090 334.4753 442.4930 484.5497 549.1468 772.5819 799.3550 891.2323 969.1449 1031.3255 1055.8924 1066.7460 1108.9863 1128.2548 1235.5733 1291.6624 1316.0835 1388.2111 1397.4272 1451.0663 1465.7782 1468.8884 1472.2321 1485.2451 1677.4930 2979.2252 2979.7918 2987.9053 3034.9793 3057.1068 3082.4675 3086.2074 3094.5394 3102.2984 1.0179 2.3782 3.1010 3.5014 1.2211 2.1152 2.6583 3.8958 4.0182 3.1151 1.1924 1.2061 1.8978 2.1881 1.4647 1.5423 2.0121 2.4038 2.3487 1.1860 1.2057 1.4319 1.1964 1.1959 1.0801 1.0454 1.0535 1.0417 1.0544 8.4206 1.0556 1.0399 1.0359 1.1009 1.0972 1.0911 1.1001 1.1011 1.0965 0.0022 0.0071 0.0456 0.0655 0.0292 0.1023 0.1752 0.4494 0.5559 0.5535 0.4193 0.4541 0.8882 1.2109 0.9179 1.0131 1.3490 1.7418 1.7615 1.0668 1.1852 1.4612 1.3584 1.3760 1.3400 1.3234 1.3393 1.3302 1.3704 13.9610 5.5203 5.4400 5.4488 5.9744 6.0416 6.1080 6.1734 6.2123 6.2177 0.4055 0.3107 1.2929 0.8524 0.4322 1.5863 0.3968 9.0093 16.6861 10.1334 8.2598 27.8544 55.4504 5.9776 0.2419 0.4630 6.3061 3.3081 29.2178 1.5099 20.5113 5.7816 12.1464 10.5463 9.7692 14.6350 12.5219 12.2961 12.0153 17.4610 23.9772 26.2333 30.2681 11.4999 17.9965 17.6263 40.0761 26.6066 33.5528 35 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.05 0.12 0.03 0.53 -0.13 0.48 -0.32 -0.01 -0.52 -0.29 0.03 0.03 0.03 -0.02 0.08 0.05 -0.02 0.05 0.05 0.03 -0.23 -0.10 -0.06 0.01 -0.01 -0.08 -0.05 -0.11 -0.08 0.30 -0.11 -0.01 0.15 0.31 0.05 -0.31 -0.40 0.01 -0.14 -0.11 0.07 -0.50 0.08 -0.10 0.03 0.01 -0.13 -0.07 -0.14 0.00 -0.07 -0.15 -0.13 -0.05 -0.12 0.06 0.01 0.01 -0.04 -0.02 -0.06 -0.06 0.01 -0.16 -0.25 -0.13 0.09 -0.04 0.03 -0.12 0.02 0.08 0.14 0.05 0.00 -0.04 0.04 -0.01 0.02 -0.27 -0.16 -0.07 -0.19 -0.05 0.33 -0.46 -0.24 0.12 -0.03 0.01 -0.21 0.07 0.10 0.22 -0.15 0.09 0.26 0.19 0.11 0.18 -0.04 0.09 0.01 0.09 -0.04 -0.04 0.08 0.02 -0.09 -0.01 -0.05 0.05 0.01 -0.05 -0.06 0.07 -0.34 0.06 0.12 -0.08 0.00 0.15 -0.05 -0.06 -0.13 -0.02 0.11 0.03 -0.17 0.10 -0.01 0.03 0.00 -0.14 0.00 -0.07 -0.13 -0.45 0.14 0.13 -0.43 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