Gaussian 09 GINC-KIMIK2029 CBGUSER 000070684 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 163.93429999999995 0 1 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10BrOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16970.inp" -scrdir="/scratch/" chk=000070684.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000070684 1 2 3 4 5 6 7 8 9 10 79 16 16 16 12 12 12 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 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 1 2 2 3 4 5 5 5 6 5 7 10 6 7 6 8 9 7 1.9382 1.3391 0.9809 1.2217 1.2144 1.5019 1.0916 1.0917 1.5021 estimate D2E/DX2|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 7 1 1 1 6 6 8 3 3 5 2 2 4 2 5 5 5 5 5 5 6 6 6 7 7 7 10 6 8 9 8 9 9 5 7 7 4 6 6 112.2775 109.2987 107.1136 107.2487 110.7275 110.7079 111.5931 127.2494 116.6114 116.1357 127.8834 109.9759 122.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 1 1 8 8 9 9 3 3 5 5 2 2 5 5 5 5 5 5 6 6 6 6 7 7 6 6 6 6 6 6 7 7 7 7 4 6 3 7 3 7 3 7 2 4 2 4 1.2047 178.501 0.8889 -178.4057 118.6557 -60.6389 -117.0316 63.6738 0.0007 177.4822 179.3727 -3.1458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 100 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 10 10 10 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= 1128 NPrTT= 5706 LenC2= 1110 LenP2D= 4327. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 3.97D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00662 0.00740 0.02486 0.03110 0.05021 0.06995 0.07229 0.14204 0.16025 0.16313 0.17375 0.22401 0.23007 0.24690 0.25526 0.27711 0.32080 0.33151 0.34624 0.34671 0.47044 0.51827 0.90444 0.95390 RFO step: Lambda=-1.94504439D-07. 1 2 3 0.00177810 0.00000160 0.00000000 0.00000416 0.00000401 0.00000401 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.76526 2.60612 1.88341 2.35038 2.36779 2.88307 2.08376 2.08406 2.93511 1.92462 1.97513 1.87700 1.87614 1.92596 1.92457 1.88177 2.20669 2.13066 1.94583 2.17374 1.95717 2.15228 -0.00080 3.14045 0.00931 -3.13439 2.11345 -1.03025 -2.09273 1.04676 -0.01424 3.12701 3.12934 -0.01258 -0.00004 0.00019 -0.00003 0.00019 -0.00020 0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00043 0.00045 0.00003 -0.00001 -0.00007 -0.00008 0.00007 0.00006 -0.00022 -0.00069 0.00006 0.00005 0.00014 -0.00008 0.00001 -0.00018 0.00008 -0.00003 -0.00002 -0.00020 -0.00012 0.00034 -0.00017 0.00032 -0.00074 -0.00061 -0.00069 -0.00056 -0.00096 -0.00083 0.00074 0.00123 0.00062 0.00111 0.00005 0.00020 -0.00004 0.00020 -0.00021 0.00016 0.00004 -0.00003 -0.00005 0.00028 0.00017 -0.00011 0.00004 -0.00025 0.00004 0.00011 -0.00020 0.00014 0.00006 0.00013 -0.00012 0.00000 0.00022 0.00010 -0.00168 -0.00116 -0.00189 -0.00136 -0.00188 -0.00135 0.00236 0.00224 0.00187 0.00174 -0.00038 0.00065 -0.00002 0.00018 -0.00027 0.00009 0.00011 0.00002 -0.00028 -0.00042 0.00023 -0.00006 0.00018 -0.00033 0.00005 -0.00007 -0.00013 0.00010 0.00003 -0.00008 -0.00025 0.00033 0.00005 0.00042 -0.00242 -0.00176 -0.00258 -0.00192 -0.00284 -0.00219 0.00311 0.00347 0.00248 0.00284 3.76488 2.60677 1.88339 2.35056 2.36751 2.88316 2.08387 2.08408 2.93483 1.92420 1.97536 1.87694 1.87632 1.92562 1.92462 1.88170 2.20656 2.13076 1.94586 2.17365 1.95693 2.15261 -0.00075 3.14087 0.00689 -3.13615 2.11087 -1.03217 -2.09558 1.04457 -0.01114 3.13048 3.13183 -0.00974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000062 0.006022 0.001778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.810676e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 4 5 5 5 6 5 7 10 6 7 6 8 9 7 1.9925 1.3791 0.9967 1.2438 1.253 1.5257 1.1027 1.1028 1.5532 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 7 1 1 1 6 6 8 3 3 5 2 2 4 2 5 5 5 5 5 5 6 6 6 7 7 7 10 6 8 9 8 9 9 5 7 7 4 6 6 110.2724 113.1664 107.5444 107.4949 110.3491 110.2699 107.8172 126.4341 122.078 111.4878 124.546 112.1377 123.3163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 1 1 8 8 9 9 3 3 5 2 2 5 5 5 5 5 5 6 6 6 7 7 6 6 6 6 6 6 7 7 7 4 6 3 7 3 7 3 7 2 4 2 -0.0461 179.9345 0.5333 -179.5871 121.0915 -59.0289 -119.9048 59.9748 -0.8162 179.1647 179.2982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.93429999999995 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10BrOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 5.128785 0.000000 3.006690 2.512275 0.000000 4.734601 2.294546 3.428859 0.000000 1.938249 3.696661 2.443255 2.827529 0.000000 2.817188 2.328842 1.221732 2.380919 1.501868 0.000000 4.237874 1.339058 2.322248 1.214399 2.549358 1.502058 0.000000 2.488721 4.040624 3.137735 2.843018 1.091635 2.146576 2.830650 0.000000 2.490705 4.060713 3.129638 2.846979 1.091739 2.146409 2.853091 1.805752 0.000000 6.030247 0.980921 3.492752 2.457232 4.468849 3.213275 1.936793 4.708648 4.725667 0.000000 5.4962217 0.7690364 0.6776646 -9.97433 -1.07969 -1.01688 -0.99615 -0.78857 -0.70353 -0.65148 -0.55260 -0.48163 -0.47571 -0.44762 -0.43326 -0.41268 -0.38173 -0.36496 -0.35726 -0.31749 -0.29654 -0.25504 -0.25389 -0.23328 -0.14171 -0.05172 -0.01679 0.01381 0.03735 0.04203 0.05188 0.11968 0.12325 0.15859 0.17683 0.18422 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0.06860 -0.10264 0.05573 0.01397 0.01763 -0.07622 0.04748 0.02832 -0.07176 -0.01263 0.07794 0.01034 -0.03903 -0.00319 -0.01305 -0.06684 -0.05653 -0.06056 -0.09275 0.00944 0.00156 -0.07804 -0.07579 -0.06676 0.02484 -0.07670 0.06428 0.02321 -0.07244 0.00818 0.00257 0.02801 0.00937 0.04565 0.15623 -0.11893 0.02741 -0.00694 -0.00978 -0.10706 -0.13550 -0.21861 -0.12069 -0.07319 -0.24846 -0.30433 0.16683 -1.09973 0.89015 -0.02187 -0.03228 0.03958 0.08903 0.02537 -0.00869 0.00888 0.00224 -0.00187 -0.00174 -0.00010 -0.00018 0.00022 0.00100 0.00074 0.00385 -0.00376 -0.02000 -0.00412 -0.01355 -0.00426 -0.01663 -0.03276 -0.05235 0.04622 0.00694 0.06247 -0.00555 0.07803 -0.05438 0.04490 0.00387 0.00126 -0.14008 0.05672 0.03633 -0.11311 -0.01474 0.35768 0.16906 -0.52913 0.19150 -0.11505 -1.09423 -0.99582 -0.47034 -1.59001 -0.54845 -0.48818 -1.03019 -0.64433 -0.85310 0.20611 -0.16227 1.03757 0.17351 0.05810 -0.35856 0.08973 -0.03656 -0.40987 0.40586 0.18090 -0.08697 -0.31443 0.24225 -0.09051 -0.21478 0.05102 -0.02484 0.54958 -0.20554 1.05137 1.55632 -0.30316 2.39205 -0.83444 -0.06501 0.20462 0.05754 -0.11233 -0.10498 0.07484 -0.12422 0.00596 0.01712 -0.01496 -0.00002 0.00002 0.00001 -0.00027 -0.00035 -0.00035 0.00261 0.00416 0.00248 0.06794 -0.04992 -0.07285 -0.09194 -0.11352 -0.12227 0.02413 -0.15479 -0.03659 0.06296 0.09930 0.06523 -0.01250 0.01674 0.07952 0.04012 0.03096 0.07262 -0.01184 -0.07893 0.01652 -0.03880 0.00344 -0.01456 -0.06339 -0.06060 -0.04400 0.09893 0.01595 -0.01163 0.08094 -0.06219 0.07269 0.01841 -0.08099 -0.05376 0.01932 -0.07653 0.00808 0.00160 0.02694 0.00760 0.05025 0.15855 -0.11821 -0.02499 -0.01137 -0.00914 -0.10845 -0.13856 -0.24044 -0.09817 -0.07415 -0.21618 -0.35997 0.23256 1.05549 0.91211 -0.01050 -0.03005 0.03428 0.09255 0.02529 -0.00974 0.00828 0.00185 -0.00185 -0.00161 -0.00012 -0.00021 0.00021 0.00089 0.00088 0.00385 -0.00457 -0.01989 -0.00413 -0.01362 -0.00490 -0.01620 -0.03222 -0.05392 -0.04252 0.00891 -0.06525 -0.00582 0.07377 0.05191 0.05083 -0.00416 0.00142 0.14371 0.04444 0.03874 0.11655 -0.01016 -0.33248 0.20622 -0.53417 -0.19318 -0.12924 -1.06952 -1.04142 -0.20462 1.72750 -0.35813 -0.63428 0.92878 -0.46597 0.91776 0.12452 -0.25160 -0.98227 0.13559 -0.00854 -0.33059 -0.11975 -0.00434 -0.37354 0.40079 0.18790 -0.08157 0.31603 0.27812 0.03021 -0.22574 0.08747 0.41410 -0.39964 -0.19961 1.00269 1.60650 -0.43183 -2.28633 -0.89831 -0.12316 0.21870 0.06980 -0.13936 -0.10568 0.08191 -0.11988 0.00895 0.01959 -0.01408 0.00034 -0.00003 -0.00001 0.00028 -0.00010 0.00007 0.08526 -0.01410 -0.09208 -0.00188 0.08252 -0.16349 0.15165 -0.02884 0.00142 0.07286 0.00129 -0.06466 0.06925 0.01036 -0.11629 -0.00044 0.00905 0.00091 0.01640 0.00782 0.00105 0.03564 0.00740 0.18564 0.04767 0.00117 0.03902 -0.04924 0.04924 -0.10508 0.00327 0.04838 0.07027 0.00752 0.06750 -0.00166 0.03498 -0.01318 -0.00337 0.02713 0.01065 -0.20135 -0.00453 -0.01587 -0.10060 0.02549 -0.07251 -0.19979 0.03038 -0.20186 -0.01746 -0.22267 0.31405 -0.13251 -0.05804 0.87701 0.04532 -0.03524 -0.88620 0.02050 0.28820 0.49441 0.14605 -0.43816 -0.00747 -0.00530 -0.00876 -0.00723 -0.02493 0.00370 0.01515 0.00040 -0.00007 0.00017 -0.00071 0.00148 0.00033 0.00602 -0.00322 0.01146 -0.00547 0.03654 -0.07010 0.08019 -0.03446 0.00228 0.03995 0.00029 -0.03385 0.03872 0.00731 -0.08215 -0.00178 0.00332 0.00058 0.02383 0.02954 0.00416 0.12670 0.04458 1.28211 0.39112 0.00824 0.35682 -0.46841 0.44043 -0.70257 0.05437 -0.12259 0.43024 0.02144 0.42897 0.02366 0.24209 0.81012 -0.04103 -0.23165 -0.14034 -0.31467 -0.02595 -0.16896 -0.34693 -0.03986 0.12176 0.04316 0.00588 0.10061 0.09693 0.95927 -0.10498 -0.07606 -0.08669 -1.78075 0.83492 -1.02397 0.16277 -0.05849 -0.03661 -0.14533 0.00885 0.40308 -0.31654 -0.01269 0.07096 0.03188 -0.01069 0.00615 -0.00998 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.21355 0.76939 0.97982 1.30512 1.37277 0.20804 0.46679 0.54596 0.02185 0.02179 0.02107 1.13230 0.85939 0.95792 0.86291 1.03099 1.18986 1.25431 0.20411 0.36852 0.48994 1.13256 0.85906 0.98719 0.84997 1.37446 1.09457 0.89682 0.40340 0.18555 0.30892 1.13249 0.85918 0.97790 0.83193 1.31140 1.08800 0.99782 0.41455 0.21466 0.35673 1.17428 0.81415 0.72342 0.84881 0.76655 0.92132 0.98406 0.09827 0.15049 0.31464 1.17456 0.81389 0.80297 0.29330 0.92200 0.88856 0.68980 0.06478 0.02121 0.13524 1.17451 0.81397 0.81466 0.18369 0.91027 0.84850 0.74521 0.13682 0.08426 0.16429 0.50414 0.17683 0.50390 0.17647 0.47602 0.13058 -2.4029 -1.6118 0.0390 2.8937 -44.7110 -56.3848 -47.0122 -5.0310 -0.0371 -0.0122 4.6583 -7.0155 2.3571 -5.0310 -0.0371 -0.0122 -127.2593 2.8134 -0.5275 -20.0592 15.8007 0.0189 -30.1847 0.2086 -0.0254 0.2566 -1073.0279 -268.8160 -56.7696 9.1690 -1.0298 4.3855 0.0500 -1.2584 0.0114 -259.7937 -217.3249 -47.7208 0.0287 -0.3957 3.8341 0 0 0 0 0 0 0 0 0 0 163.93429999999995 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10BrOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 5.382109 0.000000 3.159495 2.742593 0.000000 4.811271 2.330588 3.582584 0.000000 1.992492 3.768270 2.475580 2.824977 0.000000 2.947785 2.434891 1.243766 2.473909 1.525657 0.000000 4.361710 1.379101 2.451781 1.252980 2.544809 1.553194 0.000000 2.551573 4.061690 3.185810 2.764958 1.102680 2.171070 2.785759 0.000000 2.550967 4.072573 3.179188 2.768674 1.102834 2.170181 2.792232 1.782229 0.000000 6.244405 0.996658 3.734470 2.436886 4.501260 3.311927 1.961561 4.671101 4.682792 0.000000 5.1651591 0.7174374 0.6324757 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= 77 77 77 77 77 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1128 NPrTT= 5706 LenC2= 1110 LenP2D= 4292. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 4.65D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 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= 77 77 77 77 77 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -354.558573574431 -354.460814164174 0.097759410256 -354.693435231927 -0.232621067753 -354.727715486295 -0.034280254368 -354.735577908821 -0.007862422527 -354.741084400233 -0.005506491412 -354.741542423226 -0.000458022993 -354.741555033838 -0.000012610612 -354.741557078319 -0.000002044481 -354.741557132810 -0.000000054490 -354.741557133586 -0.000000000776 -354.741557133695 -0.000000000109 -354.741557133699 -0.000000000005 -354.741557133699 0.000000000000 -354.741557134 14 3.449921257149e+02 -1.368783181496e+03 3.986850608637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5446253. IVT= 37281 IEndB= 37281 NGot= 939524096 MDV= 934976310 LenX= 934976310 LenY= 934969940 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.45391781e-01 -6.34143415e-01 1.53552620e-02 1 2 3 4 5 6 7 8 9 10 35 8 8 8 6 6 6 1 1 1 0.024420724 0.004925866 0.000029397 -0.018092209 0.023192329 0.001651537 0.022709124 0.040918774 -0.001434966 -0.024611881 -0.058494451 0.000490832 -0.001762259 0.001297060 -0.000550063 -0.006890069 -0.009806775 0.003599269 0.023521231 0.015562312 -0.003773268 -0.003636599 -0.007253468 0.002332579 -0.003223469 -0.007333349 -0.002391919 -0.012434594 -0.003008298 0.000046602 0.058494451 0.017305562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -354.753132543479 -354.753278635340 -0.000146091861 -354.753273292205 0.000005343135 -354.753280560907 -0.000007268702 -354.753280668886 -0.000000107979 -354.753280728634 -0.000000059748 -354.753280730578 -0.000000001944 -354.753280730797 -0.000000000219 -354.753280730820 -0.000000000023 -354.753280730822 -0.000000000002 -354.753280731 10 3.444400278185e+02 -1.353155153380e+03 3.912070364214e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5446253. IVT= 37281 IEndB= 37281 NGot= 939524096 MDV= 934976310 LenX= 934976310 LenY= 934969940 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= 3003 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 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 -18.850765 -18.812973 -18.811719 -10.078185 -10.045573 -9.981637 -1.061711 -1.008478 -0.981144 -0.778287 -0.703863 -0.643174 -0.546468 -0.475873 -0.464356 -0.452508 -0.422224 -0.415694 -0.381087 -0.364236 -0.363009 -0.315535 -0.296637 -0.257894 -0.256975 -0.242510 -0.152474 -0.068563 -0.035894 0.006151 0.034773 0.042266 0.051387 0.100721 0.119887 0.145174 0.158788 0.162956 0.199216 0.242451 0.257325 0.288411 0.289551 0.320727 0.345216 0.356994 0.385399 0.413345 0.447221 0.452383 0.489795 0.493500 0.553540 0.570469 0.598777 0.615245 0.691891 0.709074 0.769436 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-0.30036 -0.00277 -0.37065 -0.17225 -0.04351 0.23496 -0.00245 0.05718 0.04877 -1.08098 0.07407 0.20404 0.03637 1.74578 -0.10286 1.04796 0.34863 -0.00566 0.06892 0.21601 0.04511 0.30125 -0.31470 -0.01115 0.07470 0.01132 -0.00776 -0.00127 -0.00068 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.21504 0.77059 0.93365 1.33866 1.37296 0.18991 0.51089 0.55379 0.02048 0.02145 0.02172 1.13238 0.85934 0.95987 0.88226 1.00723 1.18424 1.25086 0.20543 0.38682 0.49546 1.13262 0.85901 0.99037 0.86070 1.35139 1.08769 0.90434 0.40307 0.19717 0.31540 1.13257 0.85911 0.98167 0.85158 1.30120 1.06478 0.99768 0.42365 0.22435 0.36795 1.17436 0.81418 0.72214 0.85774 0.74042 0.91438 0.97544 0.10716 0.16246 0.28335 1.17466 0.81393 0.80036 0.33244 0.89652 0.87940 0.67644 0.05252 0.02014 0.14461 1.17468 0.81398 0.81396 0.25452 0.87949 0.83010 0.72265 0.12606 0.07199 0.17274 0.49962 0.18636 0.49946 0.18617 0.46897 0.13730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br O O O C C C H H H 0.050868 -0.363889 -0.101749 -0.204534 -0.751617 0.208976 0.139826 0.314020 0.314371 0.393729 0.00000 -9.73082558e-01 -6.72034151e-01 8.59746590e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4733 -1.7081 0.0219 3.0059 -45.0017 -57.1790 -47.4750 -4.0549 -0.0421 0.0211 4.8835 -7.2937 2.4102 -4.0549 -0.0421 0.0211 -133.8477 4.6706 -0.1823 -22.7997 13.2563 0.1322 -32.4694 1.4546 0.0258 0.0818 -1136.4578 -285.5970 -57.4701 30.4449 -0.9455 21.8292 0.3305 -0.6062 0.2265 -284.6665 -233.8653 -50.4452 0.1792 -0.1883 9.9224 0 -354.7532807 8.3E-9 1.089E-4 3.6307677,-5.4227116,1.7919439,-3.014706,-0.0312779,0.0156576 C01 [X(C3H3Br1O3)] -0.9730826 -0.6720342 0.0085975 @ -0.000035400 -0.000022171 -0.000000276 -0.000134595 0.000166011 -0.000010925 0.000068717 0.000179780 0.000036508 0.000044333 0.000192376 0.000023410 0.000089590 0.000019985 -0.000057760 -0.000176862 -0.000136870 -0.000002977 0.000111624 -0.000389640 -0.000035241 0.000003212 0.000005455 0.000040460 -0.000005221 -0.000010437 0.000002447 0.000034602 -0.000004489 0.000004353 163.93429999999995 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10BrOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000070684 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H3BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.93429999999995 0 1 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10BrOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2971.inp" -scrdir="/scratch/" chk=000070684-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 000070684 1 2 3 4 5 6 7 8 9 10 79 16 16 16 12 12 12 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 1 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| 0.000391 0.000115 0.026428 0.008801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.081337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 262.7548000842 77 175 77 26 26 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 163.93429999999995 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10BrOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 5.382109 0.000000 3.159494 2.742593 0.000000 4.811271 2.330589 3.582584 0.000000 1.992491 3.768270 2.475580 2.824977 0.000000 2.947785 2.434891 1.243766 2.473909 1.525657 0.000000 4.361710 1.379101 2.451781 1.252979 2.544809 1.553194 0.000000 2.551572 4.061690 3.185810 2.764959 1.102680 2.171070 2.785759 0.000000 2.550966 4.072573 3.179187 2.768674 1.102835 2.170180 2.792232 1.782228 0.000000 6.244406 0.996658 3.734471 2.436886 4.501261 3.311928 1.961562 4.671101 4.682793 0.000000 C3H3BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 163.93429999999995 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10BrOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; 5.1651585 0.7174375 0.6324758 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= 1128 NPrTT= 5706 LenC2= 1110 LenP2D= 4292. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 4.65D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 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= 77 77 77 77 77 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -354.558777400803 -354.382930685282 0.175846715521 -354.673934702985 -0.291004017703 -354.730541888393 -0.056607185408 -354.737255526195 -0.006713637803 -354.752326726940 -0.015071200744 -354.753249038411 -0.000922311472 -354.753285112492 -0.000036074081 -354.753290722944 -0.000005610451 -354.753290860617 -0.000000137674 -354.753290864690 -0.000000004072 -354.753290864995 -0.000000000305 -354.753290865015 -0.000000000020 -354.753290865015 0.000000000000 -354.753290865 14 3.444399841517e+02 -1.353155077556e+03 3.912070024550e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5446377. IVT= 37405 IEndB= 37405 NGot= 939524096 MDV= 934976186 LenX= 934976186 LenY= 934969816 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523915 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5410574. 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.02D-15 3.03D-09 XBig12= 1.24D+02 6.18D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.02D-15 3.03D-09 XBig12= 9.86D+01 2.18D+00. 30 vectors produced by pass 2 Test12= 4.02D-15 3.03D-09 XBig12= 2.04D-01 9.10D-02. 30 vectors produced by pass 3 Test12= 4.02D-15 3.03D-09 XBig12= 2.12D-04 2.70D-03. 26 vectors produced by pass 4 Test12= 4.02D-15 3.03D-09 XBig12= 7.87D-08 4.34D-05. 6 vectors produced by pass 5 Test12= 4.02D-15 3.03D-09 XBig12= 9.19D-12 6.49D-07. 2 vectors produced by pass 6 Test12= 4.02D-15 3.03D-09 XBig12= 2.40D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 154 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.329 -4.722 54.450 -0.026 -0.044 25.595 116.542 -14.695 135.479 -0.055 -0.182 36.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT131.400S Fri Jun 9 02:25:39 2017 -18.85076 -18.81297 -18.81172 -10.07819 -10.04557 -9.98164 -1.06171 -1.00848 -0.98115 -0.77829 -0.70386 -0.64317 -0.54647 -0.47587 -0.46436 -0.45251 -0.42222 -0.41569 -0.38109 -0.36424 -0.36301 -0.31554 -0.29664 -0.25790 -0.25698 -0.24251 -0.15247 -0.06856 -0.03589 0.00615 0.03477 0.04227 0.05138 0.10072 0.11989 0.14517 0.15879 0.16295 0.19922 0.24245 0.25733 0.28842 0.28955 0.32072 0.34522 0.35699 0.38537 0.41334 0.44713 0.45238 0.48978 0.49349 0.55353 0.57046 0.59878 0.61525 0.69189 0.70907 0.76943 0.79020 0.79375 0.85383 0.90511 0.91778 0.98854 1.03901 1.15776 1.52729 1.59257 1.66914 6.45437 22.27592 22.45955 22.54720 41.41215 41.47088 41.49282 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br O O O C C C H H H 0.050883 -0.363883 -0.101749 -0.204535 -0.751595 0.208959 0.139809 0.314016 0.314367 0.393730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br O O O C C C 0.050883 0.029847 -0.101749 -0.204535 -0.123213 0.208959 0.139809 0.00000 9.33245154e-01 -7.26306675e-01 -8.13819615e-03 7.93289645e+01 -4.72222056e+00 5.44499524e+01 -2.60121675e-02 -4.36121733e-02 2.55946289e+01 -13.7626 -3.1446 -0.0003 0.0004 0.0007 2.5908 30.5391 41.7122 140.7035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1374 41.5750 140.7032 201.5807 325.8237 357.0772 474.2653 586.8742 598.0502 663.7806 681.7447 762.8968 868.1946 990.2455 1086.5039 1114.8949 1241.7455 1316.2630 1396.3262 1616.7796 1662.6527 3042.1888 3110.6084 3506.3193 5.6200 3.9113 9.8164 18.6911 9.6286 3.1987 10.8941 4.8060 1.4153 2.1172 5.5058 6.8054 2.1474 3.9608 2.1519 1.1458 1.4180 2.6528 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