Gaussian 09 GINC-KIMIK2068 CBGUSER 000220792 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 157.95289999999994 0 1 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,7.1/rA:15BrO1NCCC3CHHHHHHHH/rB:;;s3;s4;s2s3;s1s6;s4;s4;s3;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12213.inp" -scrdir="/scratch/" chk=000220792.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 14 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 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 3 3 3 4 4 4 5 5 5 6 7 7 7 6 4 6 10 5 8 9 11 12 13 7 14 15 1.9417 1.22 1.4879 1.3863 1.0162 1.526 1.1186 1.1133 1.0956 1.098 1.0972 1.5154 1.1065 1.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 3 5 5 8 4 4 4 11 11 12 2 2 3 1 1 1 6 6 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 6 10 10 5 8 9 8 9 9 11 12 13 12 13 13 3 7 7 6 14 15 14 15 15 119.8184 115.421 123.5983 111.4168 109.1805 107.9913 110.3117 110.783 107.024 112.4287 111.5411 110.7661 107.4703 107.3189 107.0527 122.8822 121.1882 115.9066 111.2884 109.0432 108.6182 110.9034 109.8487 107.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 10 10 10 4 4 10 10 3 3 3 8 8 8 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 8 9 5 8 9 2 7 2 7 11 12 13 11 12 13 11 12 13 1 14 15 1 14 15 -109.8815 12.2072 128.2399 58.239 -179.6723 -63.6397 -3.9147 177.8158 -171.0168 10.7137 -59.9465 60.8572 179.9914 178.6207 -60.5756 58.5586 60.301 -178.8953 -59.7611 -156.3014 82.1203 -35.9741 22.0 -99.5784 142.3273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 1653 NPrTT= 8031 LenC2= 1630 LenP2D= 6081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 5.07D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00409 0.00503 0.00994 0.01884 0.03569 0.04181 0.05358 0.05522 0.05680 0.06544 0.07154 0.09450 0.12762 0.14059 0.14980 0.15982 0.16001 0.16004 0.16076 0.16772 0.21910 0.22041 0.23394 0.24759 0.27769 0.29807 0.31939 0.32234 0.32563 0.32952 0.33663 0.33944 0.34040 0.34320 0.37656 0.44729 0.47952 0.87077 RFO step: Lambda=-1.30972055D-07. 1 2 3 0.00245893 0.00000331 0.00000000 0.00000339 0.00000241 0.00000241 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 3.86445 2.40517 2.78703 2.58562 1.93557 2.91512 2.08499 2.09151 2.08955 2.08558 2.08834 2.89358 2.07839 2.07900 2.13895 2.08055 2.06278 1.96190 1.85960 1.89998 1.92949 1.92586 1.88425 1.94668 1.93134 1.92069 1.89063 1.88268 1.89016 2.17852 2.02415 2.08048 2.04223 1.83688 1.83568 1.91171 1.91306 1.92051 -1.93382 0.18224 2.21022 1.16127 -3.00586 -0.97788 -0.02620 3.12477 -3.12173 0.02924 -1.04373 1.06228 -3.13256 -3.11930 -1.01329 1.07506 1.08074 -3.09643 -1.00808 3.11376 1.02625 -1.08244 -0.03640 -2.12390 2.05059 -0.00009 -0.00003 -0.00006 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00006 0.00006 0.00000 0.00002 -0.00004 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00051 0.00000 0.00007 0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00001 -0.00002 0.00004 0.00021 0.00002 0.00002 -0.00001 0.00008 -0.00012 0.00014 0.00020 -0.00007 -0.00014 -0.00013 0.00000 -0.00004 -0.00010 0.00006 0.00007 0.00002 0.00000 -0.00011 0.00016 -0.00004 0.00006 0.00005 0.00011 -0.00015 -0.00007 0.00002 0.00154 0.00158 0.00165 0.00087 0.00091 0.00099 -0.00020 -0.00005 0.00044 0.00059 -0.00020 -0.00020 -0.00023 -0.00044 -0.00045 -0.00047 -0.00028 -0.00028 -0.00031 -0.00212 -0.00211 -0.00199 -0.00227 -0.00225 -0.00214 -0.00051 -0.00004 -0.00028 -0.00005 -0.00001 0.00012 -0.00002 0.00003 -0.00002 0.00002 -0.00004 0.00018 0.00001 -0.00001 -0.00010 0.00015 -0.00003 -0.00001 -0.00017 -0.00014 -0.00009 0.00023 0.00018 0.00004 0.00007 -0.00021 0.00005 0.00006 -0.00001 0.00003 -0.00014 0.00010 0.00030 0.00017 0.00037 -0.00030 -0.00034 -0.00019 0.00355 0.00333 0.00337 0.00390 0.00367 0.00372 0.00020 0.00027 -0.00015 -0.00007 -0.00062 -0.00048 -0.00058 -0.00034 -0.00020 -0.00031 -0.00065 -0.00051 -0.00062 -0.00046 -0.00065 -0.00002 -0.00052 -0.00072 -0.00009 -0.00103 -0.00004 -0.00021 -0.00003 0.00002 0.00013 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00039 0.00003 0.00001 -0.00010 0.00024 -0.00015 0.00013 0.00003 -0.00021 -0.00023 0.00010 0.00018 0.00000 -0.00003 -0.00015 0.00012 0.00008 -0.00001 -0.00008 0.00002 0.00006 0.00036 0.00022 0.00048 -0.00046 -0.00041 -0.00017 0.00508 0.00490 0.00502 0.00477 0.00459 0.00471 -0.00001 0.00022 0.00029 0.00052 -0.00081 -0.00068 -0.00081 -0.00078 -0.00065 -0.00078 -0.00093 -0.00079 -0.00092 -0.00258 -0.00276 -0.00201 -0.00279 -0.00298 -0.00223 3.86342 2.40512 2.78682 2.58559 1.93559 2.91525 2.08499 2.09149 2.08952 2.08559 2.08834 2.89397 2.07842 2.07902 2.13885 2.08079 2.06263 1.96203 1.85964 1.89976 1.92926 1.92596 1.88443 1.94668 1.93131 1.92054 1.89075 1.88276 1.89015 2.17844 2.02416 2.08054 2.04259 1.83710 1.83616 1.91125 1.91266 1.92034 -1.92874 0.18714 2.21524 1.16604 -3.00127 -0.97317 -0.02621 3.12500 -3.12144 0.02976 -1.04454 1.06160 -3.13337 -3.12008 -1.01393 1.07428 1.07982 -3.09722 -1.00901 3.11118 1.02349 -1.08445 -0.03919 -2.12688 2.04836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000027 0.009043 0.002459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.530501e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 6 4 6 10 5 8 9 11 12 13 7 14 15 2.045 1.2728 1.4748 1.3682 1.0243 1.5426 1.1033 1.1068 1.1057 1.1036 1.1051 1.5312 1.0998 1.1002 -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 = 0.0001|-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 4 4 6 3 3 3 5 5 8 4 4 4 11 11 12 2 2 3 1 1 1 6 6 14 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 6 10 10 5 8 9 8 9 9 11 12 13 12 13 13 3 7 7 6 14 15 14 15 15 122.553 119.2068 118.1885 112.4084 106.5475 108.8606 110.5517 110.3438 107.9597 111.5366 110.6575 110.0475 108.3252 107.8695 108.2982 124.82 115.9751 119.2029 117.0114 105.2452 105.1767 109.5327 109.6104 110.0371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 6 6 6 10 10 10 4 4 10 10 3 3 3 8 8 8 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 5 8 9 5 8 9 2 7 2 7 11 12 13 11 12 13 11 12 13 1 14 15 1 14 -110.7997 10.4417 126.6362 66.5356 -172.223 -56.0285 -1.5011 179.0362 -178.8622 1.6751 -59.8014 60.8641 -179.4822 -178.7225 -58.057 61.5966 61.9221 -177.4124 -57.7588 178.4051 58.8001 -62.0193 -2.0855 -121.6906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 157.95289999999994 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,7.1/rA:15BrO1NCCC3CHHHHHHHH/rB:;;s3;s4;s2s3;s1s6;s4;s4;s3;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.994405 0.000000 2.937889 2.290528 0.000000 4.382833 2.802260 1.487884 0.000000 5.219864 3.792306 2.490073 1.525960 0.000000 2.864135 1.220009 1.386254 2.487318 3.479035 0.000000 1.941678 2.387429 2.460473 3.849091 4.709366 1.515436 0.000000 4.967262 2.354314 2.135109 1.118600 2.182859 2.560158 4.065651 0.000000 4.649777 3.617427 2.115786 1.113313 2.184866 3.240385 4.485488 1.794420 0.000000 2.507803 3.208785 1.016196 2.131792 2.764907 2.124480 2.668875 3.024791 2.498853 0.000000 5.095115 4.529624 2.779511 2.191939 1.095592 3.954880 4.951255 3.112825 2.556450 2.639725 0.000000 5.360940 3.597407 2.774285 2.182780 1.097996 3.406210 4.557412 2.541895 3.107062 3.117606 1.768671 0.000000 6.249983 4.506099 3.443280 2.172453 1.097171 4.388776 5.714319 2.516985 2.529122 3.777546 1.766290 1.765200 0.000000 2.529133 2.885103 3.063015 4.387462 4.943214 2.171980 1.106515 4.621475 5.170743 3.167422 5.135278 4.569118 5.979040 0.000000 2.525446 2.605077 3.308315 4.588665 5.602622 2.161124 1.109851 4.603644 5.161490 3.643131 5.945533 5.452446 6.545062 1.781834 0.000000 3.1362243 0.8384644 0.6973190 -9.89346 -0.98228 -0.85029 -0.78026 -0.69425 -0.65202 -0.57660 -0.54131 -0.47145 -0.43470 -0.42280 -0.40155 -0.38314 -0.36904 -0.35612 -0.33731 -0.33088 -0.31195 -0.26732 -0.25724 -0.22468 -0.21377 -0.05409 -0.01802 0.02414 0.03923 0.05005 0.07799 0.10152 0.10762 0.13010 0.14539 0.15383 0.15687 0.16073 0.17283 0.17899 0.20136 0.23192 0.25077 0.26003 0.27131 0.27477 0.28634 0.30470 0.32008 0.34886 0.39125 0.40672 0.41673 0.43312 0.45157 0.48273 0.49806 0.53385 0.58028 0.60837 0.64107 0.69112 0.76883 0.82480 0.84826 0.87591 0.91060 0.95169 0.99386 1.01965 1.06299 1.07314 1.08664 1.10291 1.19947 1.23500 1.38224 1.64232 6.74895 22.38150 22.50997 22.57990 22.62417 31.46427 41.53833 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 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 -18.74431 -14.02601 -10.01231 -9.96154 -9.93751 -9.89346 -0.98228 -0.85029 -0.78026 -0.69425 -0.65202 -0.57660 -0.54131 -0.47145 -0.43470 -0.42280 -0.40155 -0.38314 -0.36904 -0.35612 -0.33731 -0.33088 -0.31195 -0.26732 -0.25724 -0.22468 -0.21377 -0.05409 -0.01802 0.02414 0.03923 0.05005 0.07799 0.10152 0.10762 0.13010 0.14539 0.15383 0.15687 0.16073 0.17283 0.17899 0.20136 0.23192 0.25077 0.26003 0.27131 0.27477 0.28634 0.30470 0.32008 0.34886 0.39125 0.40672 0.41673 0.43312 0.45157 0.48273 0.49806 0.53385 0.58028 0.60837 0.64107 0.69112 0.76883 0.82480 0.84826 0.87591 0.91060 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2.895521 1.474831 0.000000 5.297386 3.901200 2.507856 1.542613 0.000000 3.061186 1.272760 1.368249 2.493763 3.516682 0.000000 2.044981 2.381530 2.502226 3.887965 4.786607 1.531218 0.000000 5.220917 2.414615 2.078307 1.103328 2.189058 2.535089 4.059462 0.000000 5.012655 3.702000 2.110791 1.106781 2.189003 3.235363 4.514949 1.787560 0.000000 2.587041 3.231617 1.024262 2.167599 2.895711 2.060396 2.635320 3.005091 2.507983 0.000000 5.085832 4.626854 2.794631 2.203328 1.105742 3.974541 5.015745 3.115458 2.564050 2.777888 0.000000 5.333417 3.685232 2.788420 2.190639 1.103643 3.448758 4.642132 2.526641 3.106725 3.262143 1.791108 0.000000 6.367318 4.623245 3.454875 2.183959 1.105103 4.429740 5.791867 2.540693 2.514718 3.892642 1.787130 1.790285 0.000000 2.564064 2.681170 3.223134 4.514809 5.178448 2.163425 1.099839 4.607061 5.298583 3.399936 5.433359 4.800758 6.194908 0.000000 2.563257 2.704032 3.199676 4.505686 5.610581 2.164660 1.100161 4.542964 4.987965 3.374636 5.898186 5.550854 6.551824 1.802542 0.000000 2.8991863 0.7805151 0.6422088 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= 87 87 87 87 87 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 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= 1653 NPrTT= 8031 LenC2= 1629 LenP2D= 6041. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 5.49D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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= 87 87 87 87 87 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -300.027003491759 -299.801861520423 0.225141971336 -300.109054903212 -0.307193382789 -300.172492922495 -0.063438019283 -300.200306542146 -0.027813619651 -300.212880621301 -0.012574079156 -300.213803197010 -0.000922575708 -300.213853201056 -0.000050004046 -300.213854522875 -0.000001321820 -300.213854645681 -0.000000122806 -300.213854674829 -0.000000029147 -300.213854677321 -0.000000002492 -300.213854677343 -0.000000000023 -300.213854677345 -0.000000000002 -300.213854677 14 2.902115780117e+02 -1.263184189808e+03 3.889118948196e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8278313. IVT= 42331 IEndB= 42331 NGot= 402653184 MDV= 395282148 LenX= 395282148 LenY= 395274138 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.88662154e-01 -4.46235548e-01 -5.47664299e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 8 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.010428023 -0.030160472 -0.008884051 -0.007913175 0.062163491 0.030278706 0.016276105 0.019980894 0.008747422 -0.005551441 -0.001691336 0.008858933 0.004547079 0.004446315 -0.002511647 0.014626070 -0.058515263 -0.023103991 -0.013792620 0.021499193 -0.001343443 -0.002382969 -0.008519539 -0.007103274 -0.000267925 0.002463114 -0.002339395 -0.006400380 -0.004521366 -0.000928243 0.001146633 -0.006442584 -0.003153297 -0.003112560 0.003155874 -0.001770304 0.004645172 0.001063248 0.003274475 0.002081843 -0.002583356 0.000684212 0.006526192 -0.002338212 -0.000706102 0.062163491 0.016355929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -300.226314730718 -300.226427863247 -0.000113132530 -300.226424644727 0.000003218521 -300.226428796087 -0.000004151360 -300.226428841242 -0.000000045155 -300.226428888964 -0.000000047723 -300.226428889896 -0.000000000932 -300.226428889922 -0.000000000026 -300.226428889926 -0.000000000004 -300.226428890 9 2.899306220266e+02 -1.253119062052e+03 3.839954074801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8278313. IVT= 42331 IEndB= 42331 NGot= 402653184 MDV= 395282148 LenX= 395282148 LenY= 395274138 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= 3828 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 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 -18.747716 -14.040488 -10.019161 -9.968585 -9.944584 -9.899614 -0.959875 -0.858710 -0.763198 -0.700545 -0.655436 -0.585322 -0.544452 -0.473467 -0.436855 -0.426698 -0.405268 -0.378734 -0.367829 -0.349994 -0.340310 -0.326805 -0.318500 -0.267232 -0.257216 -0.228367 -0.219005 -0.070766 -0.034078 0.024667 0.039665 0.042767 0.075033 0.097904 0.100809 0.127168 0.140982 0.150060 0.156181 0.159030 0.169986 0.179564 0.192387 0.217476 0.245158 0.256698 0.269920 0.275703 0.281515 0.296668 0.319116 0.343999 0.389622 0.396872 0.421554 0.429242 0.448558 0.484950 0.496107 0.499821 0.576332 0.588311 0.648028 0.670898 0.769624 0.823305 0.848719 0.862611 0.904475 0.955585 1.003089 1.010498 1.060083 1.069639 1.078887 1.103215 1.167610 1.229193 1.376394 1.641486 6.519343 22.369703 22.507290 22.560061 22.611740 31.456632 41.529157 29.117934 22.045773 15.958552 15.957031 15.959446 15.957370 2.447369 2.111986 0.787352 1.425208 1.355822 1.457154 1.558660 1.273661 1.075933 1.453712 1.040037 1.205405 1.409574 1.675897 1.285511 1.481652 1.123820 0.820587 0.752281 1.990407 2.237178 1.447163 2.093081 0.453638 0.260108 0.539860 1.352028 1.016964 0.973268 1.506542 1.012206 0.969264 1.077736 1.475572 0.940992 1.270852 1.305124 1.566337 1.096523 1.438068 1.299648 1.523070 1.232895 1.553359 1.601354 1.846916 2.206629 2.684633 1.630385 1.710135 1.048479 2.545451 2.039711 1.812836 2.426114 2.149090 2.100417 2.292755 2.655414 2.889531 2.798076 2.926650 2.866556 3.024141 2.822671 2.660575 2.539998 2.604836 2.610358 2.619530 2.553165 2.925656 3.438949 5.110794 3.107476 57.405251 57.407043 57.382189 57.379573 80.074214 105.846507 2.899306220266D+02 PT419.600S Tue Dec 5 10:59:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O N C C C C H H H H H H H H 0.015651 -0.229373 -0.372411 -0.337261 -0.665535 0.314114 -0.793885 0.255218 0.218693 0.310386 0.209488 0.236587 0.225126 0.301933 0.311269 0.00000 -9.89961 -0.95988 -0.85871 -0.76320 -0.70054 -0.65544 -0.58532 -0.54445 -0.47347 -0.43685 -0.42670 -0.40527 -0.37873 -0.36783 -0.34999 -0.34031 -0.32680 -0.31850 -0.26723 -0.25722 -0.22837 -0.21900 -0.07077 -0.03408 0.02467 0.03967 0.04277 0.07503 0.09790 0.10081 0.12717 0.14098 0.15006 0.15618 0.15903 0.16999 0.17956 0.19239 0.21748 0.24516 0.25670 0.26992 0.27570 0.28152 0.29667 0.31912 0.34400 0.38962 0.39687 0.42155 0.42924 0.44856 0.48495 0.49611 0.49982 0.57633 0.58831 0.64803 0.67090 0.76962 0.82330 0.84872 0.86261 0.90448 0.95558 1.00309 1.01050 1.06008 1.06964 1.07889 1.10322 1.16761 1.22919 1.37639 1.64149 6.51934 22.36970 22.50729 22.56006 22.61174 31.45663 41.52916 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 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 -18.74772 -14.04049 -10.01916 -9.96859 -9.94458 -9.89961 -0.95988 -0.85871 -0.76320 -0.70054 -0.65544 -0.58532 -0.54445 -0.47347 -0.43685 -0.42670 -0.40527 -0.37873 -0.36783 -0.34999 -0.34031 -0.32680 -0.31850 -0.26723 -0.25722 -0.22837 -0.21900 -0.07077 -0.03408 0.02467 0.03967 0.04277 0.07503 0.09790 0.10081 0.12717 0.14098 0.15006 0.15618 0.15903 0.16999 0.17956 0.19239 0.21748 0.24516 0.25670 0.26992 0.27570 0.28152 0.29667 0.31912 0.34400 0.38962 0.39687 0.42155 0.42924 0.44856 0.48495 0.49611 0.49982 0.57633 0.58831 0.64803 0.67090 0.76962 0.82330 0.84872 0.86261 0.90448 0.95558 1.00309 1.01050 1.06008 1.06964 1.07889 1.10322 1.16761 1.22919 1.37639 1.64149 6.51934 22.36970 22.50729 22.56006 22.61174 31.45663 41.52916 -0.00007 -0.00007 -0.00028 -0.00003 -0.00013 -0.00008 0.01183 0.03323 0.48319 0.20356 -0.29721 0.05693 0.04218 0.04149 -0.02772 0.07539 -0.00217 0.05810 -0.04997 0.07283 -0.00024 0.00143 -0.00661 -0.00845 -0.00026 0.00009 -0.01544 -0.17539 -0.00557 -0.00021 -0.00357 -0.02507 0.08176 -0.00055 0.02278 0.01799 0.02612 -0.02928 0.01606 0.01982 0.03085 -0.00752 0.00557 -0.00785 0.01459 -0.00230 -0.03248 0.00552 0.02099 -0.03392 0.14499 0.01357 -0.03666 0.05880 -0.06104 0.05059 0.00051 -0.01187 0.02416 0.05364 -0.09316 0.00747 -0.04428 0.01432 0.01158 0.04812 -0.01465 -0.06158 -0.09269 0.01791 0.00850 0.01617 0.01142 -0.01218 -0.00894 0.03147 -0.05083 -0.00449 -0.02391 0.00285 -2.21357 0.03127 0.01419 -0.00577 -0.00221 0.00658 0.00775 0.00002 0.00072 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0.00286 -0.00109 -0.00013 0.00021 0.00147 0.00389 0.00031 0.00041 -0.01275 -0.00427 -0.01247 -0.00263 0.01016 -0.01592 -0.01504 -0.03468 0.08633 0.01533 0.02195 0.00284 -0.08988 0.06386 -0.00254 -0.05676 -0.00998 0.05322 -0.12938 -0.03825 0.01003 -0.02775 -0.34327 -0.16923 0.15284 0.34611 -0.30443 -0.00978 -0.03333 -0.23262 -1.60546 -0.33809 0.62376 0.14792 0.47202 1.58432 0.00669 0.12859 -0.03369 0.15099 -0.37102 -0.15359 -0.84580 -0.26743 -0.17191 0.05151 0.38583 0.47055 -0.49051 -0.09594 0.34790 -0.20197 0.10933 0.41110 -0.42800 0.22585 -0.00954 0.33144 -0.13288 0.27926 0.40190 -0.72770 -0.85188 0.63737 -0.92175 -0.18095 1.08028 1.74493 1.09033 -0.10083 1.13344 0.15965 -0.15904 0.15826 -0.06735 -0.14039 -0.02579 -0.12004 -0.01437 -0.01108 0.00894 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 80 81 82 83 84 85 86 87 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21457 0.76884 1.34830 1.00547 1.30123 0.57216 0.25524 0.51664 0.01678 0.02225 0.02282 1.13255 0.85917 0.97540 0.86385 1.26706 1.02804 1.07257 0.44674 0.24352 0.37659 1.15917 0.83118 0.82902 0.68609 0.97295 1.01693 1.11961 0.12278 0.19435 0.41201 1.17431 0.81433 0.73344 0.62240 0.79002 0.95108 0.89364 0.04396 0.19669 0.11918 1.17425 0.81440 0.72728 0.67516 0.89137 0.92307 0.89213 0.16368 0.21391 0.17177 1.17455 0.81426 0.79476 0.20391 0.87048 0.84230 0.77139 0.07232 0.03441 0.12725 1.17450 0.81405 0.73500 0.84690 0.93158 0.72853 0.92920 0.20137 0.13257 0.23643 0.50763 0.23479 0.51390 0.26520 0.48662 0.19976 0.51020 0.28055 0.50895 0.25537 0.50861 0.26977 0.50463 0.18730 0.50452 0.18648 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O N C C C C H H H H H H H H -0.044300 -0.265487 -0.344102 -0.339047 -0.647033 0.294374 -0.730124 0.257575 0.220902 0.313619 0.209254 0.235675 0.221619 0.308074 0.309002 0.00000 7.86198230e-01 -5.78386633e-01 -5.81603105e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9983 -1.4701 -0.1478 2.4852 -47.1347 -58.2006 -53.4374 -1.6742 0.8867 -3.6840 5.7895 -5.2764 -0.5132 -1.6742 0.8867 -3.6840 38.9426 89.3871 45.9030 26.2458 37.5589 19.5877 15.0017 34.3068 12.1442 6.9422 -1006.7000 -637.6351 -286.0148 -194.9020 -120.2116 -191.7253 -140.3087 -120.0404 -153.0729 -300.4335 -220.2599 -153.4006 -60.8189 -41.8861 -66.7962 0 -300.2264289 9.468E-9 4.808E-5 4.30438,-3.9228517,-0.3815282,-1.2447414,0.6592439,-2.7389877 C01 [X(C4H8Br1N1O1)] 0.7861982 -0.5783866 -0.0581603 @ -0.000019974 0.000090985 0.000030721 0.000003536 -0.000025894 -0.000022505 0.000092413 0.000055139 0.000001156 -0.000085174 -0.000009089 0.000014364 0.000035864 0.000011357 -0.000045652 0.000063957 0.000039046 0.000051438 -0.000063994 -0.000202507 -0.000092980 0.000008733 0.000004139 0.000001647 -0.000002484 -0.000021206 -0.000017591 -0.000039214 -0.000020677 0.000039959 -0.000005059 -0.000000289 0.000013328 -0.000002936 -0.000003163 0.000003110 -0.000006861 0.000003110 0.000007440 0.000002513 0.000029997 0.000003652 0.000018679 0.000049052 0.000011913 157.95289999999994 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,7.1/rA:15BrO1NCCC3CHHHHHHHH/rB:;;s3;s4;s2s3;s1s6;s4;s4;s3;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000220792 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.95289999999994 0 1 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,7.1/rA:15BrO1NCCC3CHHHHHHHH/rB:;;s3;s4;s2s3;s1s6;s4;s4;s3;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12708.inp" -scrdir="/scratch/" chk=000220792-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 000220792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 14 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 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| 0.000193 0.000047 0.032877 0.017213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 278.9665999810 87 195 87 27 27 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 0 157.95289999999994 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,7.1/rA:15BrO1NCCC3CHHHHHHHH/rB:;;s3;s4;s2s3;s1s6;s4;s4;s3;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.230955 0.000000 3.190349 2.341103 0.000000 4.631535 2.895522 1.474831 0.000000 5.297386 3.901200 2.507855 1.542612 0.000000 3.061186 1.272760 1.368250 2.493763 3.516682 0.000000 2.044981 2.381530 2.502227 3.887965 4.786607 1.531218 0.000000 5.220917 2.414616 2.078307 1.103328 2.189058 2.535089 4.059462 0.000000 5.012655 3.702001 2.110791 1.106780 2.189002 3.235363 4.514950 1.787560 0.000000 2.587041 3.231617 1.024261 2.167598 2.895711 2.060396 2.635321 3.005091 2.507982 0.000000 5.085832 4.626855 2.794631 2.203328 1.105743 3.974541 5.015746 3.115459 2.564049 2.777888 0.000000 5.333418 3.685233 2.788420 2.190640 1.103644 3.448759 4.642133 2.526641 3.106725 3.262143 1.791109 0.000000 6.367318 4.623246 3.454875 2.183959 1.105103 4.429741 5.791867 2.540693 2.514718 3.892642 1.787130 1.790285 0.000000 2.564064 2.681170 3.223134 4.514808 5.178448 2.163425 1.099839 4.607061 5.298583 3.399936 5.433359 4.800758 6.194908 0.000000 2.563256 2.704032 3.199676 4.505685 5.610581 2.164659 1.100160 4.542964 4.987965 3.374635 5.898186 5.550854 6.551824 1.802542 0.000000 C4H8BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.95289999999994 AuxInfo=1/0/N:5,4,7,6,1,3,2/CRV:4.3,7.1/rA:15BrO1NCCC3CHHHHHHHH/rB:;;s3;s4;s2s3;s1s6;s4;s4;s3;s5;s5;s5;s7;s7;/rC:;;;;;;;;;;;;;;; 2.8991860 0.7805152 0.6422089 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= 1653 NPrTT= 8031 LenC2= 1629 LenP2D= 6041. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 5.49D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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= 87 87 87 87 87 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -300.038342888497 -299.636903550662 0.401439337835 -300.038739996860 -0.401836446198 -300.222218321547 -0.183478324687 -300.224716067960 -0.002497746413 -300.225969795775 -0.001253727814 -300.226215636349 -0.000245840574 -300.226394392072 -0.000178755723 -300.226417353198 -0.000022961126 -300.226420352750 -0.000002999551 -300.226420474701 -0.000000121952 -300.226420480315 -0.000000005614 -300.226420480395 -0.000000000080 -300.226420480406 -0.000000000011 -300.226420480408 -0.000000000002 -300.226420480 15 2.899305290674e+02 -1.253118821964e+03 3.839952724355e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8278457. IVT= 42475 IEndB= 42475 NGot= 402653184 MDV= 395282004 LenX= 395282004 LenY= 395273994 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= 3828 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= 402652943 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8264475. 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= 3828 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. 45 vectors produced by pass 0 Test12= 3.38D-15 2.08D-09 XBig12= 1.21D+02 7.36D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 2.84D+01 1.35D+00. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 1.80D-01 1.25D-01. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 1.52D-04 2.46D-03. 24 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 1.22D-08 1.81D-05. 3 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 8.04D-13 1.15D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.536 -7.762 77.259 1.479 4.304 43.013 132.539 -38.933 160.248 0.424 15.732 64.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT228.600S Tue Dec 5 11:00:56 2017 -18.74773 -14.04049 -10.01917 -9.96859 -9.94458 -9.89961 -0.95988 -0.85871 -0.76320 -0.70054 -0.65544 -0.58532 -0.54446 -0.47347 -0.43686 -0.42670 -0.40527 -0.37874 -0.36783 -0.35000 -0.34031 -0.32681 -0.31850 -0.26723 -0.25722 -0.22837 -0.21901 -0.07077 -0.03408 0.02467 0.03974 0.04276 0.07503 0.09791 0.10081 0.12717 0.14098 0.15006 0.15618 0.15903 0.16998 0.17957 0.19239 0.21744 0.24513 0.25670 0.26993 0.27568 0.28151 0.29667 0.31911 0.34398 0.38959 0.39687 0.42157 0.42926 0.44856 0.48492 0.49607 0.49978 0.57634 0.58829 0.64801 0.67088 0.76962 0.82330 0.84872 0.86261 0.90448 0.95558 1.00309 1.01050 1.06008 1.06964 1.07888 1.10321 1.16759 1.22918 1.37639 1.64147 6.51931 22.36969 22.50729 22.56005 22.61174 31.45663 41.52915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O N C C C C H H H H H H H H -0.044297 -0.265414 -0.344072 -0.338970 -0.647005 0.294221 -0.730154 0.257580 0.220875 0.313621 0.209247 0.235666 0.221605 0.308079 0.309017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br O N C C C C -0.044297 -0.265414 -0.030450 0.139485 0.019512 0.294221 -0.113057 0.00000 -2.79349841e-01 -9.19003275e-01 -1.82793234e-01 8.85356239e+01 -7.76209463e+00 7.72593380e+01 1.47855334e+00 4.30401540e+00 4.30126342e+01 -7.0779 -5.7667 -0.0003 -0.0002 0.0004 7.0265 23.5987 59.8017 104.6479 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 23.1403 59.7646 104.6463 143.5346 205.7994 284.2637 329.6169 398.5702 557.6089 587.1718 619.5664 655.2941 776.0389 869.7143 879.5363 932.7689 1077.1016 1112.5073 1141.2022 1147.3785 1225.0548 1250.9053 1284.6369 1355.4552 1390.9094 1412.0017 1469.4361 1472.1513 1481.8058 1513.6215 1608.4626 2985.3420 3001.3241 3068.5485 3070.6996 3087.1393 3099.6657 3153.8596 3504.8235 2.5531 3.9485 3.2673 2.6329 1.4708 2.6043 6.8402 2.7717 3.1541 3.9216 5.1755 1.1442 1.2894 1.7168 2.0864 2.8024 2.9246 2.4563 1.2655 1.5349 1.2194 1.9839 1.1683 1.3107 1.2153 1.0965 1.0537 1.0588 1.0739 1.9413 8.2261 1.0359 1.0647 1.0986 1.0567 1.0984 1.1020 1.1090 1.0776 0.0008 0.0083 0.0211 0.0320 0.0367 0.1240 0.4379 0.2594 0.5778 0.7966 1.1705 0.2895 0.4575 0.7651 0.9510 1.4366 1.9991 1.7912 0.9710 1.1906 1.0783 1.8290 1.1360 1.4188 1.3852 1.2880 1.3404 1.3520 1.3893 2.6205 12.5391 5.4394 5.6508 6.0950 5.8707 6.1678 6.2381 6.4990 7.7988 0.1887 11.6519 5.9257 5.9427 4.8144 2.1587 11.4696 2.9961 7.1702 3.2015 94.7315 99.2429 10.1837 16.3961 7.4790 1.6518 6.9333 9.3890 6.7346 11.0156 34.4848 28.4943 47.3472 2.6501 17.0742 28.2750 27.1894 6.5699 18.8391 193.3691 203.8597 24.7920 39.0605 7.2467 1.8851 34.1404 32.5506 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