Gaussian 09 GINC-KIMIK2123 CBGUSER 000084549 EM64L-G09RevD.01 14-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 551.5098 0 1 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4,5,6,7,8)/CRV:9.1,10.3/rA:10BrBrBrBrBrBrS3O1CC/rB:;;;;;;s7;s1s2s3s7;s4s5s6s7;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17566.inp" -scrdir="/scratch/" chk=000084549.chk nprocshared=8 mem=31GB #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 000084549 1 2 3 4 5 6 7 8 9 10 79 79 79 79 79 79 32 16 12 12 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 12.0000000 12.0000000 3 3 3 3 3 3 0 0 0 0 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 3 4 5 6 7 7 7 9 9 9 10 10 10 8 9 10 1.9768 2.0119 1.9502 1.9724 2.0124 1.9545 1.5008 1.8184 1.8215 estimate D2E/DX2|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 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 9 10 10 2 3 7 3 7 7 5 6 7 6 7 7 109.2136 108.0134 108.7157 105.3092 111.4891 109.885 107.1062 106.3965 115.9382 106.2635 111.1024 112.3372 106.5258 104.3576 115.4208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 1 2 3 1 2 3 4 5 6 4 5 6 177.6332 -68.8448 50.1075 59.9985 173.5205 -67.5271 -58.3945 56.2957 172.831 60.0 174.6902 -68.7745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 100 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= 1711 NPrTT= 6905 LenC2= 1708 LenP2D= 5735. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 114 RedAO= T EigKep= 8.17D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.01126 0.03810 0.05630 0.08615 0.12021 0.12495 0.12620 0.13540 0.13863 0.14247 0.14923 0.15303 0.16149 0.16692 0.18909 0.19876 0.24379 0.25007 0.25806 0.26329 0.32354 0.38419 0.57281 RFO step: Lambda=-1.31524541D-06. 1 2 3 0.00283674 0.00000322 0.00000000 0.00000261 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.75193 3.80728 3.72226 3.74820 3.77570 3.77930 3.08011 4.07968 4.02377 1.76546 1.81204 1.89589 1.93110 1.98010 1.96746 1.94553 1.74286 1.88283 1.93509 1.97244 1.96727 1.93776 1.79754 1.84449 2.59398 -1.63955 0.39400 0.69384 2.74349 -1.50613 -1.15638 0.92992 2.96437 0.71193 2.79823 -1.45051 0.00007 0.00003 -0.00003 0.00016 0.00017 0.00005 0.00016 0.00027 -0.00046 -0.00001 -0.00008 0.00020 -0.00005 -0.00002 0.00003 0.00006 0.00009 -0.00008 -0.00007 0.00001 -0.00003 -0.00009 0.00009 0.00010 -0.00004 -0.00004 0.00003 -0.00002 -0.00001 0.00006 0.00003 -0.00001 -0.00004 0.00006 0.00002 0.00000 -0.00085 0.00064 -0.00026 -0.00022 0.00018 0.00144 0.00059 0.00409 -0.00463 -0.00096 0.00034 0.00024 0.00052 0.00068 -0.00015 -0.00022 -0.00086 -0.00018 0.00004 -0.00010 0.00118 -0.00092 0.00040 -0.00058 0.00059 0.00065 -0.00004 0.00054 0.00060 -0.00009 0.00256 0.00343 0.00235 0.00172 0.00260 0.00151 0.00022 -0.00057 -0.00048 0.00044 0.00110 0.00011 0.00003 0.00199 -0.00244 0.00009 0.00014 0.00009 -0.00010 -0.00017 0.00067 0.00041 0.00025 -0.00100 -0.00025 -0.00021 -0.00037 -0.00011 0.00082 0.00022 -0.00248 -0.00218 -0.00197 -0.00270 -0.00240 -0.00219 0.00012 0.00013 0.00045 0.00030 0.00032 0.00064 -0.00063 0.00007 -0.00073 0.00021 0.00128 0.00155 0.00062 0.00608 -0.00707 -0.00087 0.00048 0.00033 0.00042 0.00050 0.00051 0.00019 -0.00061 -0.00118 -0.00022 -0.00030 0.00081 -0.00103 0.00121 -0.00036 -0.00189 -0.00153 -0.00201 -0.00215 -0.00180 -0.00228 0.00267 0.00357 0.00280 0.00202 0.00292 0.00215 3.75129 3.80735 3.72152 3.74842 3.77698 3.78085 3.08073 4.08576 4.01670 1.76459 1.81252 1.89623 1.93153 1.98061 1.96797 1.94572 1.74225 1.88166 1.93487 1.97214 1.96808 1.93673 1.79876 1.84413 2.59209 -1.64108 0.39199 0.69169 2.74170 -1.50841 -1.15371 0.93349 2.96717 0.71395 2.80115 -1.44836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000116 0.007631 0.002837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.033749e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 5 6 7 7 7 9 9 9 10 10 10 8 9 10 1.9854 2.0147 1.9697 1.9835 1.998 1.9999 1.6299 2.1589 2.1293 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 8 8 9 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 9 10 10 2 3 7 3 7 7 5 6 7 6 7 7 101.1535 103.822 108.6267 110.644 113.4514 112.7273 111.4708 99.8587 107.8783 110.8722 113.0127 112.7163 111.0255 102.9915 105.6814 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 8 8 8 10 10 10 8 8 8 9 9 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 1 2 3 1 2 3 4 5 6 4 5 148.6241 -93.9396 22.5748 39.7542 157.1905 -86.2952 -66.2559 53.2807 169.8456 40.7903 160.327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 551.5098 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4,5,6,7,8)/CRV:9.1,10.3/rA:10BrBrBrBrBrBrS3O1CC/rB:;;;;;;s7;s1s2s3s7;s4s5s6s7;/rC:;;;;;;;;;; 0.000000 3.171040 0.000000 3.245829 3.187306 0.000000 4.406879 5.506674 3.341357 0.000000 5.419025 6.087052 5.522865 3.188000 0.000000 3.275280 5.525710 4.838723 3.238275 3.179196 0.000000 3.107990 3.069125 3.195610 3.152640 3.030740 3.192850 0.000000 4.431321 3.471990 3.451817 3.442205 3.240932 4.462667 1.500765 0.000000 1.976809 2.011865 1.950175 3.619937 4.678258 3.795275 1.818389 2.712009 0.000000 3.561152 4.705692 3.786748 1.972420 2.012380 1.954495 1.821486 2.694586 2.958026 0.000000 0.3234634 0.1641962 0.1561167 -5.88693 -5.88572 -5.87632 -1.03457 -0.87216 -0.85542 -0.78286 -0.77368 -0.77132 -0.76701 -0.74432 -0.64321 -0.55336 -0.49576 -0.47432 -0.45904 -0.43746 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82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.26229 -18.78977 -10.08952 -10.08859 -7.86663 -5.88693 -5.88572 -5.87632 -1.03457 -0.87216 -0.85542 -0.78286 -0.77368 -0.77132 -0.76701 -0.74432 -0.64321 -0.55336 -0.49576 -0.47432 -0.45904 -0.43746 -0.42274 -0.42208 -0.38132 -0.33504 -0.32837 -0.31576 -0.31337 -0.30202 -0.29722 -0.29144 -0.28756 -0.28483 -0.27188 -0.27026 -0.25636 -0.25385 -0.24431 -0.15136 -0.13279 -0.11858 -0.10299 -0.09428 -0.08945 -0.04283 -0.00873 0.00763 0.01077 0.01442 0.01870 0.03584 0.03724 0.04295 0.05068 0.06573 0.06930 0.07043 0.07394 0.07561 0.07855 0.08728 0.08858 0.09923 0.10316 0.11289 0.25166 0.28922 0.31210 0.32544 0.33292 0.35209 0.36591 0.39142 0.39969 0.40686 0.41096 0.42438 0.42974 0.43095 0.43382 0.44337 0.44613 0.45496 0.45924 0.48081 0.48801 0.49272 0.52004 0.53288 0.53815 0.57120 0.63535 0.66232 0.68001 0.76227 0.77206 0.86415 0.88369 1.38199 4.93438 5.04907 5.07862 5.16832 6.53872 6.72226 6.87435 7.25692 7.34729 8.03306 22.37568 22.41663 41.42197 191.52527 -0.00004 -0.00007 -0.00023 0.00001 -0.00039 0.00014 -0.00008 -0.00006 0.01293 0.18723 -0.17597 -0.30440 -0.25724 -0.23457 0.08143 -0.20005 -0.14503 -0.12086 0.10209 0.03820 -0.09995 0.07583 0.05729 0.00542 0.00870 0.02371 -0.01110 -0.00629 -0.00097 -0.01629 0.02541 0.02036 -0.00742 0.01208 -0.00710 -0.00439 -0.00834 -0.01430 0.00340 -0.03694 0.06698 0.11273 0.03446 -0.01182 0.10081 -0.00229 -0.02842 -0.02689 -0.01713 0.02692 0.04604 0.02646 0.03634 0.00503 -0.00692 -0.02626 0.03752 -0.00743 -0.01222 0.00183 -0.01213 0.03284 -0.05959 -0.04876 0.00800 0.01978 0.00488 -0.06905 -0.00725 0.09714 0.08493 -0.05944 0.01273 -0.00978 0.05972 0.00615 -0.00634 0.00124 0.03388 -0.01710 -0.02988 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-0.23821 -0.01403 -0.12957 0.58184 0.07253 0.17002 -0.40065 -1.09622 -0.27587 -0.11659 -0.00961 0.04832 0.00776 -0.06823 0.00024 -0.00029 -0.00046 -0.00091 0.00310 0.00142 -0.00184 0.00159 0.00971 0.00167 0.01497 0.00736 -0.00838 0.00631 0.00652 -0.01560 -0.02905 -0.00294 -0.08554 0.00757 -0.10788 -0.11807 0.04188 0.11842 0.01994 -0.06050 -0.00262 0.07408 -0.01886 0.07798 0.02787 0.06576 -0.04937 -0.01848 -0.02737 0.04213 0.00695 -0.01930 0.03076 0.09770 -0.03707 0.44559 -0.18964 0.16770 -0.45758 -0.38447 0.55127 0.08857 -0.35374 -0.13830 -0.12510 0.09080 0.22055 0.00767 -0.01559 -0.19264 0.00711 -0.06532 -0.10761 0.01386 0.13692 0.01586 -0.04455 -0.00823 0.02837 -0.04191 -0.22973 -1.63383 -0.12037 -1.75292 1.93327 0.23209 -0.51173 -0.49420 0.20860 0.10075 -0.25072 -0.25101 -0.57250 -0.34635 0.05194 -0.39743 -0.29290 -0.08716 -0.44949 0.33369 -0.17935 -0.51552 -0.03803 -0.64283 -0.04436 -0.49836 -0.45642 1.07512 -0.13244 -0.87536 0.72284 -0.37322 -0.76028 0.23804 -0.23448 0.19495 -0.26721 0.18730 0.85918 -0.75926 -0.57567 0.90949 -0.52654 -0.76693 0.04619 0.00216 0.02797 -0.05083 -0.00006 -0.00037 0.00005 0.00038 -0.00094 0.00118 0.00266 0.00214 0.00755 -0.00780 -0.00817 0.00651 -0.00206 -0.01144 -0.01127 -0.00892 0.00530 0.01811 0.02188 0.11708 -0.04836 -0.13480 -0.04913 -0.12720 0.04319 0.03155 0.05151 -0.14903 -0.01524 0.02169 0.03885 0.00586 0.06048 -0.03731 -0.02277 0.00674 0.04507 0.00871 0.00143 -0.11313 0.12620 -0.10965 0.24538 0.68276 -0.17374 0.07335 -0.49675 0.05136 -0.00570 -0.17197 0.05141 -0.10593 0.10907 0.10526 0.06244 -0.12554 -0.01833 0.11210 0.16784 0.02762 0.03950 0.00987 -0.05106 0.01524 0.04972 -0.07094 -0.11183 1.17265 2.16129 0.36061 1.61959 0.18883 0.69793 0.14087 -0.30559 -0.03333 0.15452 0.31202 0.21806 -0.05391 0.49405 -0.14351 0.27276 -0.27527 -0.40802 -0.14899 0.10443 0.24102 -0.19252 0.34843 -0.04718 -0.91128 -0.72959 -1.20130 0.49086 -0.52455 0.47826 -0.32615 -0.12737 0.28336 0.20147 -0.20660 -0.13724 -0.11873 1.24325 0.55842 0.12594 -0.30999 0.20689 -1.03599 -0.00812 0.00006 0.02916 0.01397 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.22384 0.76086 1.37801 0.89320 1.35168 0.52271 0.12720 0.48934 -0.00094 0.00929 0.01628 1.22453 0.76048 1.02761 1.31440 1.26934 0.25810 0.45570 0.42240 0.01486 0.01468 0.01294 1.22271 0.76592 1.36290 1.36645 0.89245 0.50141 0.48767 0.11323 0.00590 0.01542 0.01311 1.22309 0.76300 1.37264 1.37402 0.87431 0.51922 0.50108 0.10652 0.00500 0.01837 0.01430 1.22461 0.75990 1.04122 1.25057 1.31926 0.27022 0.39820 0.46578 0.01459 0.01379 0.01376 1.22327 0.76391 1.36511 0.92122 1.33691 0.50378 0.14220 0.46719 0.00154 0.00866 0.01415 0.74117 1.22714 0.97979 1.00435 1.15159 0.60678 1.79325 1.79514 1.80602 0.21049 0.20949 0.20813 0.65088 0.67780 0.81983 0.32762 0.14050 0.63704 1.13270 0.85897 0.97065 1.05494 1.20147 0.89414 1.24337 0.46334 0.24690 0.47948 1.17500 0.81351 0.73661 0.96742 0.81415 0.78748 0.79321 0.28560 0.27904 0.28689 1.17501 0.81351 0.73672 0.96689 0.81200 0.79243 0.78931 0.28763 0.28221 0.28731 0.0637 -2.6368 -0.2161 2.6465 -118.3477 -124.1251 -116.5743 0.3684 0.4296 1.1381 1.3347 -4.4427 3.1080 0.3684 0.4296 1.1381 0.3713 14.4664 6.7862 -3.7358 30.8016 -16.3601 2.9442 21.4258 -12.1245 -0.4046 -2842.3135 -1146.7992 -965.9305 -5.8676 -5.1883 2.9697 8.1909 4.3432 -15.3395 -664.8008 -640.7766 -367.9564 -25.4027 5.6666 4.1116 0 0 0 0 0 0 0 0 0 0 551.5098 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4,5,6,7,8)/CRV:9.1,10.3/rA:10BrBrBrBrBrBrS3O1CC/rB:;;;;;;s7;s1s2s3s7;s4s5s6s7;/rC:;;;;;;;;;; 0.000000 3.289627 0.000000 3.306744 3.293041 0.000000 3.899113 5.787526 3.936187 0.000000 5.800223 6.424880 5.730774 3.278736 0.000000 3.827569 5.550255 5.657854 3.321941 3.295305 0.000000 3.451766 3.195203 3.339394 3.424886 3.230904 3.291734 0.000000 4.627832 3.857590 3.164599 3.782769 3.379176 4.644457 1.629924 0.000000 1.985434 2.014728 1.969734 3.836108 5.114318 4.269995 2.158876 2.945969 0.000000 3.840170 5.053004 4.353801 1.983464 1.998016 1.999918 2.129287 2.974694 3.482972 0.000000 0.3006010 0.1457670 0.1398409 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= 114 114 114 114 114 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 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 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= 1711 NPrTT= 6905 LenC2= 1699 LenP2D= 5595. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 114 RedAO= T EigKep= 1.28D-02 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -628.991661659356 -628.925793373247 0.065868286108 -629.101535201759 -0.175741828511 -627.455674969377 1.645860232381 -629.192815552397 -1.737140583019 -629.253613002273 -0.060797449876 -629.287226817732 -0.033613815459 -629.290491394980 -0.003264577248 -629.290496978128 -0.000005583148 -629.290511805971 -0.000014827843 -629.290513589072 -0.000001783100 -629.290514727123 -0.000001138051 -629.290515056154 -0.000000329031 -629.290515087574 -0.000000031420 -629.290515088640 -0.000000001065 -629.290515088703 -0.000000000063 -629.290515088700 0.000000000003 -629.290515089 17 5.752721182376e+02 -2.431392086842e+03 7.389812642570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482310. IVT= 59154 IEndB= 59154 NGot= 4160749568 MDV= 4139203125 LenX= 4139203125 LenY= 4139189688 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.50420949e-02 -1.03741476e+00 -8.50266231e-02 1 2 3 4 5 6 7 8 9 10 35 35 35 35 35 35 16 8 6 6 0.008261823 -0.013964576 -0.000306511 0.002845690 0.009626714 -0.007251031 0.009173968 0.003749664 0.018018830 -0.009004181 -0.001683726 0.017351127 -0.005312333 0.007684243 -0.007215707 -0.008493896 -0.013703707 -0.006152222 0.005631595 -0.070857338 -0.111254275 -0.001383100 0.122061528 0.044320837 0.047713586 -0.025742173 0.021724268 -0.049433151 -0.017170629 0.030764684 0.122061528 0.037882751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.353386281696 -629.353401095778 -0.000014814082 -629.353388749105 0.000012346673 -629.353404974219 -0.000016225114 -629.353405372208 -0.000000397989 -629.353405376118 -0.000000003910 -629.353405428337 -0.000000052219 -629.353405430178 -0.000000001841 -629.353405430271 -0.000000000093 -629.353405430296 -0.000000000025 -629.353405430288 0.000000000009 -629.353405430 11 5.742316767719e+02 -2.369437508493e+03 7.091748356624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482310. IVT= 59154 IEndB= 59154 NGot= 4160749568 MDV= 4139203125 LenX= 4139203125 LenY= 4139189688 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.56414 0.09419 -0.93502 -0.03639 0.31413 -0.15033 0.12010 -0.12007 -0.14901 -0.09681 -0.05721 -0.15123 -1.20968 0.06011 0.04612 -1.10535 -0.50567 0.02230 0.00510 0.00587 -0.00158 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.22284 0.76899 1.36234 0.88596 1.37515 0.51145 0.12010 0.51512 0.00897 0.00827 0.01495 1.22332 0.76501 1.12688 1.34917 1.14078 0.33838 0.50140 0.33425 0.01345 0.01544 0.01211 1.22285 0.76839 1.34647 1.27919 0.99138 0.49835 0.41551 0.19663 0.01241 0.01399 0.01207 1.22272 0.76984 1.36467 1.36015 0.89623 0.51165 0.49845 0.12582 0.01063 0.01546 0.01045 1.22332 0.76624 1.09535 1.16087 1.36020 0.30744 0.33714 0.50433 0.01564 0.01242 0.01455 1.22269 0.76681 1.36071 1.04187 1.22005 0.52361 0.25040 0.39571 0.01153 0.01116 0.01318 0.74134 1.22688 0.98335 1.00268 1.16569 0.75643 1.79280 1.79236 1.80080 0.21216 0.21089 0.21001 0.61780 0.62706 0.73133 0.47793 0.25636 0.61578 1.13291 0.85887 0.98854 1.02919 1.18211 0.90739 1.14485 0.47775 0.31355 0.44672 1.17532 0.81348 0.75210 0.96135 0.75491 0.74758 0.74273 0.31468 0.24814 0.25192 1.17532 0.81348 0.75056 0.96493 0.76011 0.74356 0.74441 0.30502 0.25352 0.25047 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br Br Br Br S O C C 0.205867 0.179816 0.242756 0.213928 0.202494 0.182259 0.778349 -0.481884 -0.762211 -0.761374 0.00000 5.64758398e-02 -8.06769223e-01 -1.35960642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1435 -2.0506 -0.3456 2.0845 -118.5715 -123.8004 -115.4366 -0.2552 0.5603 -0.1915 0.6980 -4.5309 3.8329 -0.2552 0.5603 -0.1915 -2.1997 24.2763 6.2259 -3.8987 31.6410 -9.6740 6.4356 20.5597 -6.0277 1.0482 -3292.1359 -1253.0114 -1032.3297 -46.6375 -52.8060 -31.2445 -3.1067 -41.7932 -9.1873 -748.7406 -708.9686 -379.1807 -12.9280 7.9461 18.9597 0 -629.3534054 3.875E-9 1.843E-4 0.5189466,-3.368609,2.8496624,-0.1897572,0.4166037,-0.1424035 C01 [X(C2Br6O1S1)] 0.0564758 -0.8067692 -0.1359606 @ -0.000003459 -0.000075258 0.000043120 0.000031289 -0.000059154 -0.000033347 -0.000045756 -0.000015812 -0.000013724 -0.000006735 0.000035029 0.000171155 -0.000148718 0.000086943 -0.000033152 -0.000060279 -0.000037187 -0.000010807 -0.000559316 -0.000291472 0.000080752 -0.000025375 0.000133314 0.000066544 0.000275405 0.000031442 0.000044576 0.000542944 0.000192155 -0.000315117 551.5098 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4,5,6,7,8)/CRV:9.1,10.3/rA:10BrBrBrBrBrBrS3O1CC/rB:;;;;;;s7;s1s2s3s7;s4s5s6s7;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000084549 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2Br6OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 551.5098 0 1 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4,5,6,7,8)/CRV:9.1,10.3/rA:10BrBrBrBrBrBrS3O1CC/rB:;;;;;;s7;s1s2s3s7;s4s5s6s7;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23488.inp" -scrdir="/scratch/" chk=000084549-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 000084549 1 2 3 4 5 6 7 8 9 10 79 79 79 79 79 79 32 16 12 12 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 31.9720718 15.9949146 12.0000000 12.0000000 3 3 3 3 3 3 0 0 0 0 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| 0.000561 0.000174 0.061343 0.018341 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.063764e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 456.6775911859 114 222 114 39 39 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 0 551.5098 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4,5,6,7,8)/CRV:9.1,10.3/rA:10BrBrBrBrBrBrS3O1CC/rB:;;;;;;s7;s1s2s3s7;s4s5s6s7;/rC:;;;;;;;;;; 0.000000 3.289626 0.000000 3.306744 3.293041 0.000000 3.899112 5.787526 3.936187 0.000000 5.800224 6.424881 5.730774 3.278736 0.000000 3.827569 5.550255 5.657854 3.321941 3.295305 0.000000 3.451765 3.195203 3.339393 3.424887 3.230905 3.291734 0.000000 4.627832 3.857590 3.164598 3.782769 3.379175 4.644456 1.629924 0.000000 1.985434 2.014728 1.969734 3.836108 5.114319 4.269995 2.158876 2.945970 0.000000 3.840170 5.053004 4.353801 1.983464 1.998016 1.999917 2.129287 2.974693 3.482973 0.000000 C2Br6OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 551.5098 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4,5,6,7,8)/CRV:9.1,10.3/rA:10BrBrBrBrBrBrS3O1CC/rB:;;;;;;s7;s1s2s3s7;s4s5s6s7;/rC:;;;;;;;;;; 0.3006010 0.1457670 0.1398409 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= 1711 NPrTT= 6905 LenC2= 1699 LenP2D= 5595. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 114 RedAO= T EigKep= 1.28D-02 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -629.030646405770 -629.010658241419 0.019988164351 -629.020093953916 -0.009435712497 -627.923943051924 1.096150901992 -629.307134959987 -1.383191908064 -629.326658799769 -0.019523839782 -629.349472644220 -0.022813844451 -629.353296378753 -0.003823734533 -629.353281123983 0.000015254770 -629.353344613476 -0.000063489493 -629.353358246110 -0.000013632634 -629.353373533339 -0.000015287229 -629.353376492435 -0.000002959096 -629.353376542049 -0.000000049614 -629.353376543884 -0.000000001835 -629.353376544143 -0.000000000260 -629.353376544140 0.000000000003 -629.353376544 17 5.742316374614e+02 -2.369437327294e+03 7.091747221026e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22482254. IVT= 59098 IEndB= 59098 NGot= 939524096 MDV= 917977709 LenX= 917977709 LenY= 917964272 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= 6555 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= 939523878 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22424972. 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= 6555 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= 8.86D-15 3.03D-09 XBig12= 5.94D+02 1.18D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.86D-15 3.03D-09 XBig12= 9.51D+02 8.09D+00. 30 vectors produced by pass 2 Test12= 8.86D-15 3.03D-09 XBig12= 8.11D+00 7.04D-01. 30 vectors produced by pass 3 Test12= 8.86D-15 3.03D-09 XBig12= 2.89D-02 4.64D-02. 30 vectors produced by pass 4 Test12= 8.86D-15 3.03D-09 XBig12= 3.93D-05 8.07D-04. 17 vectors produced by pass 5 Test12= 8.86D-15 3.03D-09 XBig12= 1.73D-08 1.74D-05. 3 vectors produced by pass 6 Test12= 8.86D-15 3.03D-09 XBig12= 8.90D-12 3.72D-07. 2 vectors produced by pass 7 Test12= 8.86D-15 3.03D-09 XBig12= 6.66D-15 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 172 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.937 -2.422 160.001 -0.342 3.939 144.050 352.556 -6.755 432.718 -2.502 57.514 336.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT336.100S 2017-06-14T17:32:36.000+02:00 -88.23730 -18.80789 -10.08801 -10.08729 -7.83270 -5.85293 -5.85141 -5.84653 -0.95652 -0.83998 -0.83620 -0.77236 -0.77035 -0.76875 -0.76700 -0.68236 -0.59495 -0.56469 -0.45413 -0.43633 -0.43380 -0.42592 -0.41545 -0.41320 -0.37319 -0.32526 -0.31367 -0.30851 -0.30608 -0.30097 -0.29703 -0.29037 -0.28611 -0.27947 -0.27660 -0.27033 -0.26765 -0.25626 -0.24754 -0.16086 -0.15315 -0.11523 -0.10758 -0.09213 -0.08282 -0.07989 -0.07099 -0.03635 0.00779 0.01408 0.01790 0.03362 0.03540 0.04159 0.05155 0.05796 0.06690 0.06863 0.07231 0.07613 0.07928 0.08281 0.08982 0.09076 0.09900 0.10107 0.26727 0.30805 0.31539 0.31874 0.33504 0.35397 0.35535 0.39358 0.39606 0.40012 0.40271 0.40475 0.41928 0.42618 0.42817 0.44736 0.44858 0.45666 0.47147 0.47581 0.48906 0.49644 0.52826 0.53172 0.54980 0.55774 0.64589 0.68183 0.68890 0.73504 0.74966 0.79517 0.91572 1.30860 5.02130 5.05456 5.06471 5.29071 6.33711 6.57024 6.70323 6.94619 7.07257 7.33309 22.37127 22.38588 41.35306 191.48139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br Br Br Br S O C C 0.205864 0.179836 0.242808 0.213924 0.202477 0.182265 0.778320 -0.481880 -0.762273 -0.761343 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br Br Br Br S O C C 0.205864 0.179836 0.242808 0.213924 0.202477 0.182265 0.778320 -0.481880 -0.762273 -0.761343 0.00000 -3.68276052e-02 7.73163143e-01 2.70738718e-01 1.91936770e+02 -2.42186895e+00 1.60001165e+02 -3.41706452e-01 3.93912762e+00 1.44050263e+02 -7.9635 -0.0005 0.0008 0.0012 2.1168 4.2279 22.1589 25.6314 56.5395 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 21.9545 25.6266 56.5388 74.0621 81.5728 87.8275 98.2332 146.0090 151.7425 155.2643 156.3546 179.3455 206.5005 219.6195 232.8374 308.2427 332.6252 462.0678 520.6415 587.8004 622.8198 636.2041 659.8916 886.3435 35.3389 77.3688 67.2224 68.1247 49.9940 64.4803 34.3070 51.0174 64.4012 66.8974 43.7210 24.6856 41.1618 51.8918 43.4285 28.5869 28.3467 12.8174 12.7447 12.7823 12.6692 12.7589 12.7303 19.2211 0.0100 0.0299 0.1266 0.2202 0.1960 0.2930 0.1951 0.6408 0.8737 0.9502 0.6297 0.4678 1.0342 1.4747 1.3872 1.6003 1.8478 1.6124 2.0354 2.6021 2.8955 3.0427 3.2661 8.8968 0.4220 0.0170 0.0312 0.0815 0.7861 0.1844 0.6655 0.3873 0.0686 0.0691 0.4248 0.0818 0.1441 0.7065 2.3923 23.7206 12.9398 105.2364 8.9555 52.8316 129.8835 134.1119 224.0160 48.2238 35 35 35 35 35 35 16 8 6 6 0.05 -0.02 0.03 0.15 0.12 -0.10 -0.26 0.07 0.04 0.14 -0.12 -0.04 0.13 0.18 -0.11 -0.23 -0.01 -0.02 0.05 -0.35 0.13 0.03 -0.37 0.67 -0.02 0.00 0.03 0.01 -0.04 -0.02 0.08 -0.31 0.37 0.08 0.33 0.05 -0.12 -0.25 -0.29 -0.02 0.42 0.09 0.01 -0.16 0.22 -0.04 0.02 -0.45 0.02 -0.08 0.00 0.04 -0.08 0.03 0.00 -0.08 0.04 -0.01 0.04 -0.04 0.45 0.01 -0.11 -0.05 0.09 0.20 0.25 0.03 0.03 -0.47 -0.14 -0.14 0.15 0.12 0.22 -0.35 -0.02 -0.06 0.03 -0.16 -0.24 0.03 -0.17 -0.13 0.18 0.00 -0.05 -0.16 -0.05 -0.08 0.50 -0.17 -0.34 -0.32 -0.02 0.07 -0.26 -0.11 -0.12 0.20 0.17 0.20 -0.18 0.10 -0.03 0.12 0.11 0.22 -0.14 -0.10 0.01 0.10 -0.11 0.02 -0.08 -0.19 -0.18 -0.03 0.13 0.16 0.09 0.04 -0.04 0.20 0.05 -0.12 0.17 0.04 -0.01 0.30 0.00 0.25 -0.24 -0.11 -0.01 -0.46 -0.08 0.03 -0.03 0.10 -0.01 -0.21 0.13 -0.56 0.13 0.03 -0.04 -0.13 -0.12 0.15 0.19 -0.12 0.11 0.44 -0.13 -0.16 0.03 -0.03 0.15 -0.36 0.15 -0.06 -0.44 0.01 -0.24 0.12 0.13 0.11 -0.05 -0.02 0.07 0.17 -0.04 0.28 0.18 -0.10 0.09 -0.18 0.16 -0.04 -0.11 0.08 -0.08 -0.11 0.14 0.04 0.36 -0.06 -0.21 0.01 0.03 0.04 -0.15 -0.08 -0.05 -0.01 -0.01 0.09 0.05 -0.19 0.03 0.01 -0.22 0.78 0.01 0.08 -0.09 -0.05 0.01 0.03 -0.16 -0.12 -0.13 0.02 0.27 0.01 0.04 -0.04 0.24 -0.09 0.35 0.03 0.20 -0.01 -0.23 -0.01 -0.22 0.26 0.00 -0.29 -0.19 -0.02 -0.27 -0.45 0.00 -0.16 -0.04 0.05 -0.18 -0.11 -0.09 0.16 -0.25 0.18 0.16 0.15 0.00 -0.31 0.02 -0.12 -0.19 0.33 -0.09 0.38 -0.09 0.18 -0.19 -0.31 -0.08 0.02 0.26 -0.12 0.04 -0.17 0.02 -0.13 0.16 -0.09 -0.08 0.26 0.04 0.43 0.00 0.18 -0.24 0.36 -0.25 -0.18 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8.699620 20.031615 0.110873e+08 7.044827 16.221313 000084549 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0936 1.9652 0.6881 2.0843 -118.5428 -122.7125 -117.5204 0.0205 -0.7344 -3.9121 1.0491 -3.1206 2.0715 0.0205 -0.7344 -3.9121 1.4638 43.2202 40.5838 1.3132 -1.8188 -1.0573 -3.7712 6.4763 27.5349 5.8122 -3299.4329 -1215.9703 -1072.4200 -31.6215 -1.1178 28.7772 -51.2389 20.2677 -44.2685 -741.0256 -704.5729 -387.5486 -7.5159 -27.2330 -12.3716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -629.3533765 7.35E-9 1.735E-4 0.0157424 0.0308701 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