Gaussian 09 GINC-KIMIK2125 CBGUSER 000033173 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 83.4958 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.2,3.3/rA:10ClCC3C2C3HHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s5;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20463.inp" -scrdir="/scratch/" chk=000033173.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 000033173 1 2 3 4 5 6 7 8 9 10 35 12 12 12 12 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 2 3 3 4 5 5 2 3 6 7 4 8 5 9 10 1.7759 1.492 1.0944 1.0937 1.3018 1.0869 1.2981 1.0838 1.0836 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 1 1 1 3 3 6 2 2 4 4 4 9 2 2 2 2 2 2 3 3 3 5 5 5 3 6 7 6 7 7 4 8 8 9 10 10 109.9612 107.8806 107.9482 112.1268 110.2452 108.5558 124.8014 117.2141 117.9051 120.5959 120.6204 118.7836 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 A13 A14 3 3 4 4 5 5 6 6 -1 -2 180.0541 estimate D2E/DX2|estimate D2E/DX2 180.0098 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 1 1 6 6 7 7 2 2 8 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 4 8 4 8 4 8 9 10 9 10 120.1323 -63.1854 0.1118 176.7942 -120.96 55.7223 -0.2671 179.8205 -176.9342 3.1534 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 43 100 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= 990 NPrTT= 4775 LenC2= 953 LenP2D= 3542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 2.99D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.01682 0.02122 0.03483 0.04356 0.06025 0.07424 0.08286 0.14826 0.15685 0.16095 0.16173 0.16394 0.18361 0.21230 0.22502 0.33383 0.34174 0.34364 0.35289 0.35554 0.35598 0.67212 0.76422 RFO step: Lambda=-3.82320399D-07. 1 2 0.00077851 0.00000095 0.00000240 0.00000234 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.63262 2.83228 2.07471 2.07818 2.52185 2.07552 2.50920 2.07345 2.07354 1.92858 1.83487 1.79941 1.97420 1.96849 1.94536 2.15144 2.04117 2.09057 2.12400 2.11499 2.04419 3.13636 3.13232 1.96446 -1.17384 -0.08722 3.05767 -2.31504 0.82984 1.55417 -1.58900 -1.58605 1.55396 -0.00014 -0.00003 0.00003 0.00003 0.00021 0.00006 0.00018 0.00004 0.00005 0.00014 -0.00003 -0.00001 -0.00002 -0.00006 0.00000 0.00009 0.00001 -0.00010 -0.00001 0.00008 -0.00007 -0.00015 0.00007 0.00000 -0.00001 -0.00003 -0.00004 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00065 0.00020 0.00000 0.00004 -0.00011 -0.00003 -0.00006 0.00000 -0.00001 0.00006 0.00028 0.00025 -0.00018 -0.00012 -0.00024 0.00001 -0.00001 -0.00001 -0.00004 0.00010 -0.00006 -0.00144 0.00048 0.00267 0.00194 0.00239 0.00166 0.00296 0.00223 -0.00030 0.00023 0.00024 0.00076 -0.00053 -0.00027 0.00009 0.00011 0.00027 0.00020 0.00019 0.00011 0.00011 0.00077 -0.00020 0.00013 -0.00009 -0.00041 -0.00014 0.00036 0.00017 -0.00053 -0.00006 0.00039 -0.00034 -0.00012 0.00113 -0.00155 -0.00174 -0.00176 -0.00196 -0.00114 -0.00134 0.00013 -0.00054 -0.00023 -0.00090 -0.00118 -0.00007 0.00009 0.00015 0.00017 0.00016 0.00013 0.00011 0.00009 0.00084 0.00008 0.00038 -0.00026 -0.00052 -0.00037 0.00037 0.00017 -0.00054 -0.00010 0.00049 -0.00040 -0.00156 0.00161 0.00113 0.00020 0.00063 -0.00030 0.00181 0.00089 -0.00017 -0.00032 0.00001 -0.00013 3.63143 2.83222 2.07479 2.07833 2.52202 2.07569 2.50933 2.07356 2.07364 1.92942 1.83495 1.79980 1.97394 1.96797 1.94499 2.15181 2.04134 2.09003 2.12390 2.11548 2.04379 3.13480 3.13393 1.96559 -1.17364 -0.08659 3.05737 -2.31323 0.83073 1.55400 -1.58932 -1.58603 1.55383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000076 0.001992 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.924424e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 2 3 3 4 5 5 2 3 6 7 4 8 5 9 10 1.9223 1.4988 1.0979 1.0997 1.3345 1.0983 1.3278 1.0972 1.0973 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 3 3 6 2 2 4 4 4 9 2 2 2 2 2 2 3 3 3 5 5 5 3 6 7 6 7 7 4 8 8 9 10 10 110.4995 105.1305 103.0988 113.1134 112.7863 111.461 123.2687 116.9504 119.7807 121.696 121.1801 117.1235 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A13 3 4 5 6 -1 179.7001 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 6 6 7 7 2 2 8 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 4 8 4 8 4 8 9 10 9 112.5553 -67.2561 -4.9971 175.1916 -132.6423 47.5464 89.0475 -91.0432 -90.8738 -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 83.4958 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.2,3.3/rA:10ClCC3C2C3HHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s5;s5;/rC:;;;;;;;;;; 0.000000 1.775865 0.000000 2.681234 1.492049 0.000000 3.713949 2.477546 1.301849 0.000000 4.874063 3.662939 2.599968 1.298119 0.000000 2.354728 1.094366 2.157289 2.647837 3.569559 0.000000 2.355219 1.093741 2.133516 3.186689 4.372693 1.776433 0.000000 3.000108 2.211510 1.086884 2.049525 3.253287 3.112061 2.544691 0.000000 5.248952 4.014821 3.287117 2.071681 1.083787 3.615719 4.746568 4.120657 0.000000 5.675215 4.547970 3.286625 2.071804 1.083637 4.589317 5.207276 3.660175 1.865435 0.000000 16.2705935 1.5970599 1.5683717 -9.15926 -6.98441 -6.97116 -6.97107 -0.80042 -0.74772 -0.67447 -0.59454 -0.48718 -0.44537 -0.42699 -0.40756 -0.38547 -0.36840 -0.30434 -0.25213 -0.24703 -0.15356 -0.14809 0.00909 0.05466 0.09208 0.10833 0.12250 0.16267 0.16433 0.18982 0.21938 0.23921 0.25202 0.27916 0.29596 0.30630 0.32846 0.36313 0.37434 0.39620 0.40924 0.44888 0.52420 0.56479 0.63388 0.71321 0.73038 0.83589 0.85704 0.89645 0.94325 0.95768 1.05676 1.12729 1.16961 1.20407 1.27735 5.90915 5.91477 5.92437 8.67079 22.27872 22.54313 22.65948 22.71576 217.55257 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 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 -100.67789 -9.97378 -9.96283 -9.90773 -9.89893 -9.15926 -6.98441 -6.97116 -6.97107 -0.80042 -0.74772 -0.67447 -0.59454 -0.48718 -0.44537 -0.42699 -0.40756 -0.38547 -0.36840 -0.30434 -0.25213 -0.24703 -0.15356 -0.14809 0.00909 0.05466 0.09208 0.10833 0.12250 0.16267 0.16433 0.18982 0.21938 0.23921 0.25202 0.27916 0.29596 0.30630 0.32846 0.36313 0.37434 0.39620 0.40924 0.44888 0.52420 0.56479 0.63388 0.71321 0.73038 0.83589 0.85704 0.89645 0.94325 0.95768 1.05676 1.12729 1.16961 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0.00983 -0.02175 -0.01082 0.05473 -0.03905 0.00210 -0.00003 0.00206 -0.00080 0.00070 -0.00008 -0.00090 -0.00036 0.00079 -0.00007 0.01033 -0.00259 -0.00494 0.00799 0.01176 0.06249 0.06727 -0.10939 0.06779 0.01263 -0.00704 -0.01202 0.03085 0.07455 -0.00990 0.11062 0.00472 -0.24026 0.41567 -0.38204 -0.31798 -0.37040 -1.02692 1.11824 -0.28551 0.11347 0.96532 0.25556 2.49011 -0.86932 -0.13794 1.37603 -1.02451 -1.01628 0.83827 3.48037 -3.96263 0.66847 -0.84299 0.10411 0.36832 0.27634 -0.33846 0.45398 0.34348 0.08673 -0.19559 1.05903 3.70865 1.29487 -0.07712 0.06008 0.03051 0.07195 -0.06080 0.05039 0.03765 -0.03950 0.01450 -0.00001 -0.00037 -0.00033 -0.00007 -0.00009 -0.00034 -0.00005 -0.00014 0.00008 0.05797 -0.00479 -0.03904 0.12030 -0.12300 -0.06416 0.09216 -0.05422 -0.03644 -0.19321 -0.01506 0.06842 0.09885 0.00974 0.00567 -0.00535 0.00201 0.04055 -0.08475 0.00001 -0.08447 0.08189 0.02066 0.06333 -0.04254 -0.08584 0.08112 0.05236 0.03674 -0.03195 -0.03326 -0.08546 -0.01387 0.05131 -0.02498 -0.15334 -0.05503 0.06656 -0.10498 -0.04914 -0.16670 0.15551 0.23298 0.15067 0.39328 0.66532 1.23292 0.03233 0.14097 -0.07923 0.02080 0.00524 -0.00049 0.02719 0.01874 0.01303 0.00188 0.01114 0.00537 -0.00001 0.00202 0.00395 -0.00059 0.00076 -0.00029 0.00044 0.00167 -0.00128 -0.01777 0.00397 0.00957 0.04085 -0.05191 -0.01511 0.02525 -0.01433 0.00087 -0.13912 -0.02013 0.07915 0.18291 0.04074 -0.03707 -0.08048 -0.04058 0.01614 -1.32739 -0.40892 -1.21410 0.68527 0.51425 0.39585 -0.40319 -0.07742 1.61420 1.02584 -0.15456 -0.34268 -0.50701 -1.09719 0.57112 -0.85039 -0.35191 -0.46664 0.04144 -0.16072 -0.65500 -0.12756 1.55711 -0.00320 -0.55440 -0.95863 -0.80729 -1.64004 -1.89880 0.28522 -0.19965 -0.84669 -0.18815 -0.09770 -0.01988 0.00989 -0.10084 -0.14016 -0.05744 -0.08577 0.00381 -0.00001 -0.00015 -0.00030 -0.00022 -0.00017 -0.00037 -0.00004 0.00007 -0.00013 0.05719 -0.00931 -0.03835 0.12986 -0.00297 0.12912 0.05302 0.18392 0.05781 0.05713 -0.07065 0.04193 -0.11184 -0.05002 -0.05632 0.00754 -0.06428 -0.00730 -0.01459 -0.07677 0.07104 -0.04149 0.10195 -0.01239 -0.05738 0.01237 0.00782 -0.07160 -0.01079 -0.06169 -0.01037 0.03738 -0.05159 0.00920 0.06850 -0.15637 -0.13112 0.09434 0.07411 0.04583 -0.18602 -0.09316 0.38486 0.02244 0.12370 -1.13113 0.43056 0.53373 -0.02337 -0.55301 -0.01425 -0.01142 0.00852 0.02896 0.01571 0.01372 0.00349 -0.00274 0.00573 0.00001 0.00046 0.00388 0.00055 0.00092 0.00022 0.00044 -0.00117 0.00177 -0.02289 -0.00115 -0.00820 0.02628 -0.00268 0.04115 0.03531 0.10825 0.04912 0.00957 -0.07635 0.04977 -0.18937 -0.05587 -0.10197 -0.09480 -0.26367 -0.02994 -0.84933 -1.23665 1.07820 -0.71892 1.31215 0.26674 -0.35281 0.35208 -0.32697 -0.90060 0.48090 -0.45863 0.17389 0.50433 0.11903 0.67916 0.71922 -0.57147 -0.36817 0.01123 0.49163 0.33227 1.29673 0.57441 -0.74410 -0.81169 -0.40819 2.21641 0.05784 -1.01986 0.26981 0.56384 0.15765 0.07352 -0.12806 -0.02238 -0.08169 -0.14964 -0.05258 -0.00225 -0.00303 0.00000 -0.00044 -0.00045 -0.00015 -0.00026 -0.00009 -0.00015 -0.00002 0.00009 0.04055 0.04559 -0.07207 -0.05048 0.18030 0.08160 0.00761 0.00090 -0.11083 -0.18236 -0.00146 -0.01054 0.02615 0.06213 -0.12387 -0.00549 0.01722 -0.03784 0.07571 -0.03886 0.05975 0.02512 -0.00975 -0.07833 -0.01148 0.03660 0.03815 0.01801 -0.09174 -0.03468 0.02385 0.07844 -0.18556 -0.09683 -0.05166 -0.12103 -0.01999 0.05934 -0.02626 -0.05459 0.27547 0.10559 0.20486 -0.31163 0.27865 -0.38116 0.18867 0.07955 -0.13974 1.41422 0.00623 0.02146 0.01768 0.00905 0.03173 0.01440 0.00210 0.00552 0.00126 0.00001 0.00147 0.00283 0.00094 0.00023 0.00025 0.00044 -0.00021 -0.00176 -0.01196 0.00701 0.00274 -0.01920 0.07455 0.06370 -0.00345 0.03598 -0.06483 -0.11586 -0.00967 -0.03086 0.09537 0.08223 -0.20726 -0.05400 -0.02358 -0.25502 0.18083 -0.71972 0.65195 0.39087 -0.45704 -1.10502 -0.23997 0.83859 1.43438 0.99865 -2.01554 0.17761 0.22367 0.07393 -0.82137 -2.02945 -1.01208 -1.81562 1.97536 -0.43427 0.13312 -0.67669 -0.78893 -0.07820 -0.70708 0.57740 -1.20550 0.90090 -0.24884 0.30020 -0.22650 -3.98282 -0.02744 -0.19235 0.02753 -0.02512 -0.10712 -0.10821 0.01065 -0.02797 -0.00398 -0.00001 -0.00035 -0.00016 -0.00025 -0.00027 -0.00022 -0.00004 -0.00003 -0.00002 0.00993 0.05097 0.08138 0.05860 0.08848 -0.18490 -0.04361 0.16224 -0.11085 -0.01754 -0.00230 0.02395 -0.01149 -0.06029 0.13497 -0.00978 -0.00426 -0.04083 -0.04794 -0.00012 0.02389 -0.04798 -0.11881 -0.00045 -0.02731 -0.07139 -0.00054 -0.01079 0.04907 -0.02177 -0.00141 0.02108 -0.15352 -0.11765 -0.04486 -0.05501 -0.16159 0.06115 -0.04056 -0.01630 0.02372 0.36483 0.21405 0.00802 -0.14156 -0.25212 0.15725 -1.14718 -0.85142 -0.24538 0.00252 -0.00087 0.00694 0.01693 0.02684 -0.00052 0.00508 -0.00127 0.00313 0.00000 0.00120 0.00012 0.00100 0.00224 -0.00005 -0.00011 0.00044 -0.00006 0.00253 0.00771 0.02825 0.03142 0.05462 -0.08625 -0.01356 0.07473 -0.05983 -0.02465 0.00084 0.02950 0.00608 -0.08303 0.20342 -0.03557 0.04369 -0.84352 -0.47055 -0.16191 0.13895 -0.66095 -1.44219 -0.11852 -0.27429 -0.40582 0.54148 -0.00491 1.76306 -0.54049 -0.29778 0.36791 -1.06306 -0.55103 0.27991 1.70880 -2.08511 0.38576 -0.30744 0.11426 0.11924 -0.92549 -0.75889 0.00952 0.43043 0.33696 -0.10646 1.86098 2.96721 0.93613 -0.04437 0.02597 0.00767 0.00860 -0.09905 0.02735 -0.03988 0.02922 0.00186 -0.00001 -0.00027 -0.00019 -0.00025 -0.00019 -0.00030 -0.00006 0.00001 -0.00002 0.00982 0.05065 0.08180 0.05300 0.12105 -0.05657 0.20379 -0.09689 0.10152 0.06846 0.00256 -0.01897 0.00835 0.05973 -0.13228 0.01519 0.01370 -0.06159 -0.03465 0.02773 -0.01550 -0.06439 -0.04003 -0.01354 -0.00895 -0.10962 -0.09240 -0.02732 -0.08318 0.03480 -0.01386 -0.13356 -0.02673 0.02737 -0.04153 -0.15416 -0.03958 0.03655 -0.01241 -0.03006 -0.04388 0.32446 0.25866 0.01605 -0.20793 -0.25595 -0.07145 -0.66403 1.30691 0.04538 -0.00174 0.00347 0.00833 0.02411 0.02336 0.00212 0.00346 -0.00225 0.00451 0.00005 -0.00007 0.00094 0.00081 0.00093 0.00155 0.00038 -0.00031 0.00009 -0.00821 0.01195 0.03322 0.01804 0.05393 -0.03718 0.09909 -0.03253 0.05856 0.03298 -0.00684 -0.01431 -0.00137 0.09652 -0.22616 -0.02724 -0.03986 -0.60965 -0.73079 0.13163 -0.07706 -0.90051 -0.38077 0.01502 -0.00914 -0.97821 -1.22244 -0.28017 -1.87607 0.60558 0.17627 -0.95769 0.52038 0.10350 -0.52046 -2.03596 1.86888 -0.25700 0.44809 0.01452 -0.17570 -0.97614 -0.35375 -0.36911 0.22086 0.37424 0.26180 0.84870 -3.66043 -0.49517 0.03331 -0.03661 -0.03881 -0.11300 -0.04557 -0.03087 -0.01747 0.03627 -0.02262 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74381 1.22406 0.97360 1.01246 1.07907 0.91921 1.79319 1.79500 1.80082 0.22817 0.22806 0.22781 0.80116 0.82423 0.89539 0.74232 0.78849 0.93967 1.17437 0.81409 0.73812 0.80505 0.80616 0.90288 0.93773 0.12675 0.19554 0.19436 1.17408 0.81440 0.72908 0.41896 0.87974 0.94274 0.89356 -0.02137 0.28528 0.12489 1.17493 0.81356 0.82030 0.29600 0.97164 0.88239 0.55367 -0.04657 0.17016 0.06660 1.17409 0.81447 0.72853 0.52976 0.89806 0.91644 0.92947 0.14309 0.33753 0.24388 0.51306 0.21979 0.50976 0.20362 0.49946 0.22587 0.49518 0.23488 0.49517 0.23228 1.9020 1.2045 -0.4920 2.3044 -39.9128 -39.1930 -33.5787 -3.8453 0.9264 0.8599 -2.3513 -1.6315 3.9828 -3.8453 0.9264 0.8599 71.7225 12.0741 0.6010 9.6805 3.1511 2.1163 18.8447 3.4620 -0.3831 2.9435 -852.6610 -98.5120 -69.7281 -36.0024 9.6683 -19.3819 -1.7695 0.7000 3.6081 -162.1859 -147.0388 -29.3646 1.6684 -0.0657 -10.2532 0 0 0 0 0 0 0 0 0 0 83.4958 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.2,3.3/rA:10ClCC3C2C3HHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s5;s5;/rC:;;;;;;;;;; 0.000000 1.922297 0.000000 2.821255 1.498779 0.000000 3.802851 2.494324 1.334507 0.000000 4.947886 3.700747 2.662291 1.327813 0.000000 2.449964 1.097887 2.177975 2.665539 3.599953 0.000000 2.421324 1.099723 2.175418 3.296070 4.524185 1.816101 0.000000 3.156745 2.223683 1.098319 2.107890 3.348310 3.137085 2.552418 0.000000 5.816055 4.341522 3.367748 2.120833 1.097222 4.151275 5.014251 4.014963 0.000000 5.262817 4.350118 3.366940 2.115591 1.097272 4.204800 5.293294 4.007014 1.872348 0.000000 13.6081056 1.5512482 1.4859842 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= 68 68 68 68 68 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 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= 990 NPrTT= 4775 LenC2= 951 LenP2D= 3506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.27D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -614.866045076671 -614.926548223178 -0.060503146508 -614.925264217592 0.001284005587 -614.644664153793 0.280600063798 -614.644728017150 -0.000063863357 -614.839799862281 -0.195071845131 -614.936835921824 -0.097036059543 -614.967667770925 -0.030831849101 -614.979544624621 -0.011876853696 -615.000306763494 -0.020762138873 -615.002306673007 -0.001999909513 -614.989350623447 0.012956049560 -615.006678319719 -0.017327696272 -615.004384562458 0.002293757261 -615.006577437136 -0.002192874678 -615.006780959861 -0.000203522725 -615.006780903780 0.000000056081 -615.006781005193 -0.000000101413 -615.006781024710 -0.000000019517 -615.006781024707 0.000000000002 -615.006781024841 -0.000000000133 -615.006781024844 -0.000000000003 -615.006781025 22 6.134543394367e+02 -1.825118190232e+03 4.107825585116e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676527. IVT= 33394 IEndB= 33394 NGot= 4160749568 MDV= 4157963144 LenX= 4157963144 LenY= 4157958079 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.48286789e-01 4.73869584e-01 -1.93552672e-01 1 2 3 4 5 6 7 8 9 10 17 6 6 6 6 1 1 1 1 1 -0.052077826 -0.031914061 0.009955773 0.027766422 -0.005802214 -0.005018331 -0.039446977 0.026328857 0.010221669 -0.000847428 -0.003850757 -0.001237470 0.042743027 -0.013078822 -0.012384409 0.002652522 -0.000311473 -0.004106559 -0.000248977 0.004864936 0.003388244 0.002317679 0.029177933 0.004096720 0.013677718 0.024990059 -0.013998188 0.003463838 -0.030404459 0.009082553 0.052077826 0.020117111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.116043074081 -615.116072042062 -0.000028967981 -615.116071523265 0.000000518796 -615.116072243493 -0.000000720228 -615.116072256688 -0.000000013195 -615.116072259709 -0.000000003021 -615.116072259757 -0.000000000048 -615.116072259772 -0.000000000015 -615.116072259774 -0.000000000002 -615.116072260 9 6.129256358034e+02 -1.813393572907e+03 4.052587400805e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676527. IVT= 33394 IEndB= 33394 NGot= 4160749568 MDV= 4157963144 LenX= 4157963144 LenY= 4157958079 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= 2346 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 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 -100.679527 -9.965477 -9.944006 -9.934222 -9.924161 -9.158018 -6.983815 -6.970290 -6.970007 -0.772113 -0.727218 -0.670300 -0.591313 -0.484871 -0.438510 -0.411567 -0.406373 -0.377137 -0.358809 -0.259450 -0.250882 -0.245023 -0.237723 -0.064286 -0.038986 0.008073 0.092806 0.110459 0.117990 0.159154 0.166699 0.190643 0.224702 0.246832 0.259719 0.271047 0.288355 0.296201 0.311103 0.369451 0.374289 0.385145 0.419887 0.458653 0.477936 0.533976 0.631271 0.713532 0.724388 0.814494 0.836666 0.880649 0.928784 0.943078 1.068269 1.108028 1.154765 1.165436 1.267175 5.907120 5.911740 5.927196 8.638040 22.282153 22.534076 22.626172 22.696233 217.507529 137.017184 15.958533 15.954215 15.956811 15.956633 21.398497 20.479959 20.497491 20.497843 2.016119 2.134640 1.949610 1.810628 1.247391 1.168972 1.078430 1.164867 1.343939 1.686086 1.748603 1.618217 2.046222 1.731927 1.998700 1.404938 1.857122 1.176359 1.122200 1.153750 1.181303 0.839578 0.923173 1.413189 1.199234 1.413490 1.233042 1.283576 1.024735 2.322002 2.201888 1.360113 1.688805 1.764325 1.280711 1.370416 2.581092 3.131190 3.230988 3.251646 3.607173 3.179103 3.434334 3.348180 3.257723 2.700991 2.588179 2.650116 2.717664 2.657606 16.521871 16.525069 16.562725 34.745316 57.389167 57.395368 57.390263 57.409810 561.672791 6.129256358034D+02 PT344.900S Tue May 2 00:33:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl C C C C H H H H H -0.016534 -0.695050 -0.241352 0.297305 -0.715307 0.267149 0.286620 0.274676 0.269939 0.272554 0.00000 -9.15802 -6.98381 -6.97029 -6.97001 -0.77211 -0.72722 -0.67030 -0.59131 -0.48487 -0.43851 -0.41157 -0.40637 -0.37714 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0.64951 -0.04532 -0.56895 0.40081 0.71568 -1.09874 -0.73634 0.15767 -0.86335 2.34592 0.11089 -0.80494 -0.37136 -0.52390 0.14455 -0.09219 -0.11612 -0.02163 -0.08816 -0.14364 -0.06107 -0.00387 -0.00237 0.00000 -0.00039 -0.00047 -0.00010 -0.00027 -0.00002 -0.00012 0.00006 -0.00008 0.05000 -0.04055 -0.06383 -0.05749 0.17427 -0.09658 0.01958 -0.04679 -0.15001 -0.11889 -0.06679 0.07272 -0.02951 0.02891 -0.02530 -0.10543 0.02045 -0.04585 0.08950 -0.02401 -0.01977 0.05711 -0.01135 0.00408 0.04023 0.02928 -0.08398 -0.06723 0.05494 0.00354 0.14104 0.06421 -0.05411 0.06671 -0.17182 0.04650 0.08702 0.05369 -0.00293 -0.07616 0.17188 -0.20343 -0.00224 0.48437 0.08345 -0.39455 -0.03297 -0.22528 0.18105 -1.38412 0.00430 -0.01724 0.01560 0.00254 0.03105 0.01035 0.00486 0.00825 0.00010 -0.00001 0.00204 0.00185 0.00074 0.00043 -0.00019 0.00010 -0.00106 0.00137 -0.00711 -0.00598 0.00344 -0.01481 0.07650 -0.07981 0.01952 -0.03361 -0.08497 -0.07983 -0.09428 0.11320 0.02545 0.01607 -0.04509 -0.27914 0.03051 -0.36717 0.46471 -0.62031 -0.20156 0.58561 -0.62081 0.10919 0.83549 0.83890 -0.84739 -1.71574 1.77113 0.39829 0.40743 -0.15429 -0.44310 1.67887 -2.31973 0.37198 -0.57295 -0.19191 0.16606 -0.55856 -0.59788 0.20380 -0.02240 -1.49216 -0.58390 0.90116 -0.23101 0.91448 -0.37802 3.54678 -0.03689 0.17354 0.02264 0.01173 -0.10983 -0.06876 0.00087 -0.04033 0.00278 -0.00001 -0.00016 -0.00033 -0.00027 -0.00021 -0.00028 -0.00007 -0.00006 0.00002 0.01455 -0.05151 0.08126 0.06210 0.10827 0.11778 0.19941 0.09162 -0.02674 0.04832 0.03369 0.04955 -0.02847 -0.08401 -0.08897 0.03451 0.07743 -0.05435 -0.04915 0.01060 -0.05632 -0.04161 -0.08478 0.02589 -0.04306 0.01105 -0.02410 0.08596 0.01080 -0.03190 0.01821 0.01210 -0.14493 0.05026 -0.02388 0.08644 0.17660 0.05029 0.00890 0.01823 -0.04162 -0.21779 0.38288 -0.03203 -0.15808 -0.03154 0.48611 -0.76709 1.08573 0.36051 0.00318 0.00457 0.01151 0.02222 0.02576 0.00013 0.00105 -0.00058 0.00412 0.00005 0.00044 0.00061 0.00105 0.00153 0.00144 0.00039 0.00069 -0.00001 -0.00360 -0.00894 0.02599 0.02098 0.05622 0.06358 0.10863 0.05439 -0.01703 0.02666 0.04904 0.07224 -0.02672 -0.08725 -0.21584 0.06612 0.20579 -0.65732 -0.50327 0.08651 -0.77697 -0.63632 -1.06242 -0.28253 -0.07233 0.63299 -0.30982 1.63177 0.75834 -0.51802 -0.41832 0.43795 -1.31100 0.62611 0.67068 1.39086 0.54789 -0.03666 0.14134 0.25461 0.04482 0.69639 -0.96461 0.12698 0.12997 0.16894 -0.78794 0.96536 -2.88911 -0.90497 -0.04615 -0.04003 -0.05804 -0.10147 -0.07724 0.00321 -0.01877 0.03395 -0.02016 -0.00001 -0.00015 -0.00034 -0.00027 -0.00022 -0.00019 -0.00005 0.00001 0.00004 0.01448 -0.05134 0.08121 0.06108 0.10769 0.12255 -0.12062 -0.17918 0.05853 -0.00913 -0.02981 -0.05072 0.02706 0.08539 0.09361 -0.03263 -0.06903 -0.06862 -0.03774 0.01221 -0.04998 -0.04655 -0.07872 -0.01072 -0.07116 -0.00640 -0.01123 -0.02533 -0.08235 0.00603 0.10318 -0.07921 0.01527 -0.01884 -0.11984 -0.07355 0.13724 0.07572 -0.05063 0.00315 -0.04409 -0.23079 0.37299 -0.05887 -0.12164 -0.31389 0.25087 -0.88918 -1.07501 0.16965 -0.00525 0.00128 0.00769 0.01483 0.02583 -0.00031 0.00151 -0.00067 0.00273 -0.00001 0.00045 0.00073 0.00096 0.00168 -0.00025 -0.00011 -0.00053 -0.00022 -0.00228 -0.00639 0.02705 0.02874 0.05575 0.05725 -0.06106 -0.10224 0.03685 -0.01476 -0.04210 -0.06679 0.01485 0.09529 0.19665 -0.10130 -0.20632 -0.73521 -0.49999 -0.08287 -0.82357 -0.63311 -0.75493 0.39933 -0.84749 -0.65040 0.06255 -1.18967 -1.29287 0.23102 0.82205 -0.76494 0.87565 -0.47075 -0.99951 -1.33350 -0.11721 0.15351 -0.23159 -0.15742 0.17564 0.57267 -1.03503 -0.00048 0.21344 0.32023 -0.40779 1.27776 2.89964 -0.06949 0.05602 0.02036 0.01843 0.01893 -0.08123 0.00857 -0.02512 0.03207 0.00390 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74384 1.22403 0.97399 1.01267 1.08082 0.93033 1.79310 1.79541 1.79865 0.22877 0.22856 0.22831 0.79258 0.82275 0.86380 0.81071 0.83932 0.91528 1.17448 0.81412 0.73733 0.79885 0.81778 0.87254 0.89118 0.13609 0.20256 0.17877 1.17434 0.81429 0.74550 0.46415 0.87491 0.84935 0.90416 -0.01159 0.21500 0.14398 1.17473 0.81392 0.78803 0.31663 0.93808 0.77214 0.76206 -0.04030 0.12848 0.16129 1.17434 0.81434 0.74464 0.57965 0.89662 0.91881 0.83509 0.14942 0.20587 0.26155 0.50951 0.21793 0.50914 0.21753 0.50535 0.24387 0.50351 0.25826 0.50282 0.25599 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl C C C C H H H H H -0.082922 -0.623702 -0.174084 0.184950 -0.580332 0.272558 0.273336 0.250779 0.238227 0.241190 0.00000 8.31032679e-01 4.98247786e-01 -3.91537198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1123 1.2664 -0.9952 2.6563 -38.6563 -36.2827 -36.4785 -4.0883 0.4076 0.2044 -1.5171 0.8565 0.6607 -4.0883 0.4076 0.2044 73.3343 10.5370 -9.3914 16.2091 4.6367 -10.1489 13.8207 5.7470 -1.5637 -0.8945 -860.1203 -115.0125 -80.7734 -46.5928 14.6729 -42.3862 5.4069 33.3384 9.2546 -152.6330 -160.2576 -31.9183 -7.0471 11.5501 -9.1573 0 -615.1160723 5.119E-9 1.028E-4 -1.1279483,0.63676,0.4911882,-3.0395332,0.3030055,0.1519736 C01 [X(C4H5Cl1)] 0.8310327 0.4982478 -0.3915372 @ 0.000072926 0.000084486 -0.000105407 -0.000127470 -0.000180388 0.000232763 -0.000268483 0.000012755 -0.000190514 0.000127062 0.000141113 0.000110004 -0.000005303 -0.000115215 -0.000029922 0.000016147 0.000013156 -0.000035739 0.000019061 0.000044330 -0.000010010 0.000040604 0.000028150 0.000057972 0.000050103 0.000006280 -0.000007411 0.000075353 -0.000034667 -0.000021736 83.4958 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.2,3.3/rA:10ClCC3C2C3HHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s5;s5;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000033173 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H5Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 83.4958 0 1 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.2,3.3/rA:10ClCC3C2C3HHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s5;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28417.inp" -scrdir="/scratch/" chk=000033173-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 000033173 1 2 3 4 5 6 7 8 9 10 35 12 12 12 12 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 (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| 0.000257 0.000102 0.002077 0.001078 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.033686e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 180.0931202147 68 152 68 23 23 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 83.4958 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.2,3.3/rA:10ClCC3C2C3HHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s5;s5;/rC:;;;;;;;;;; 0.000000 1.922298 0.000000 2.821255 1.498779 0.000000 3.802851 2.494324 1.334507 0.000000 4.947886 3.700747 2.662291 1.327812 0.000000 2.449964 1.097886 2.177975 2.665539 3.599953 0.000000 2.421324 1.099723 2.175418 3.296070 4.524185 1.816101 0.000000 3.156745 2.223683 1.098320 2.107890 3.348311 3.137084 2.552418 0.000000 5.816055 4.341521 3.367747 2.120832 1.097221 4.151275 5.014250 4.014962 0.000000 5.262817 4.350117 3.366940 2.115591 1.097271 4.204799 5.293294 4.007014 1.872347 0.000000 C4H5Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 83.4958 AuxInfo=1/0/N:5,4,3,2,1/CRV:1.3,2.2,3.3/rA:10ClCC3C2C3HHHHH/rB:s1;s2;s3;s4;s2;s2;s3;s5;s5;/rC:;;;;;;;;;; 13.6081068 1.5512480 1.4859841 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= 990 NPrTT= 4775 LenC2= 951 LenP2D= 3506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 3.27D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -615.037576696518 -615.063142373857 -0.025565677339 -615.109542288744 -0.046399914887 -615.113226934911 -0.003684646166 -615.115892379892 -0.002665444982 -615.116025489151 -0.000133109259 -615.116040887555 -0.000015398404 -615.116042162699 -0.000001275144 -615.116081337041 -0.000039174343 -615.116081311981 0.000000025061 -615.116081320788 -0.000000008807 -615.116081414294 -0.000000093506 -615.116081414618 -0.000000000324 -615.116081414624 -0.000000000006 -615.116081414626 -0.000000000001 -615.116081415 15 6.129256157046e+02 -1.813393535470e+03 4.052587181357e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676503. IVT= 33370 IEndB= 33370 NGot= 939524096 MDV= 936737696 LenX= 936737696 LenY= 936732631 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 939523924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3644592. 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= 2346 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= 3.14D-15 3.03D-09 XBig12= 1.92D+02 9.35D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.14D-15 3.03D-09 XBig12= 2.19D+01 1.02D+00. 30 vectors produced by pass 2 Test12= 3.14D-15 3.03D-09 XBig12= 1.20D-01 6.43D-02. 30 vectors produced by pass 3 Test12= 3.14D-15 3.03D-09 XBig12= 4.91D-05 1.34D-03. 18 vectors produced by pass 4 Test12= 3.14D-15 3.03D-09 XBig12= 4.54D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 3.14D-15 3.03D-09 XBig12= 3.29D-13 9.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 141 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.355 -7.078 40.060 -8.299 1.145 33.112 172.418 -19.395 68.107 -25.669 4.859 50.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT82.500S Tue May 2 21:36:18 2017 -100.67952 -9.96548 -9.94402 -9.93423 -9.92416 -9.15801 -6.98381 -6.97029 -6.97000 -0.77211 -0.72722 -0.67030 -0.59131 -0.48487 -0.43851 -0.41157 -0.40637 -0.37714 -0.35881 -0.25945 -0.25088 -0.24502 -0.23773 -0.06429 -0.03898 0.00807 0.09280 0.11046 0.11799 0.15916 0.16669 0.19063 0.22469 0.24683 0.25969 0.27104 0.28834 0.29622 0.31110 0.36946 0.37429 0.38514 0.41989 0.45861 0.47788 0.53397 0.63127 0.71355 0.72438 0.81450 0.83667 0.88065 0.92879 0.94309 1.06827 1.10802 1.15476 1.16544 1.26717 5.90707 5.91177 5.92721 8.63805 22.28215 22.53408 22.62617 22.69623 217.50753 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl C C C C H H H H H -0.082922 -0.623701 -0.174067 0.184860 -0.580249 0.272561 0.273334 0.250790 0.238223 0.241172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl C C C C -0.082922 -0.077806 0.076723 0.184860 -0.100854 0.00000 9.00225038e-01 4.78874865e-01 -2.29065496e-01 9.13549819e+01 -7.07778578e+00 4.00603368e+01 -8.29924573e+00 1.14495217e+00 3.31116315e+01 -2.6733 -2.4639 0.0033 0.0039 0.0042 19.5972 71.4859 188.7844 261.1978 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 71.3819 188.7822 261.1948 335.3084 487.9528 559.5656 658.0641 864.1722 881.9833 896.6704 989.8476 1008.9552 1135.3962 1152.1024 1245.0952 1339.9090 1435.6621 1452.0706 2000.2772 3067.1888 3081.2935 3112.3808 3160.2177 3175.4504 4.2223 2.9029 3.2968 2.1561 3.3987 2.3826 2.8443 1.7077 1.3126 1.2677 1.5198 2.1385 1.1604 1.8355 1.1365 1.3992 1.3677 1.1854 9.8113 1.0574 1.0611 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4.115 2 0.633 1.855 2.240 3 0.669 1.744 1.654 4 0.716 1.605 1.234 5 0.844 1.277 0.689 6 0.915 1.119 0.525 0.507010e-20 -20.294983 -46.730926 0.668383e+14 13.825025 31.833297 0.100822e-32 -32.996444 -75.977120 1 0.288874e+01 0.460709 1.060821 2 0.106063e+01 0.025565 0.058866 3 0.743190e+00 -0.128900 -0.296803 4 0.555408e+00 -0.255388 -0.588053 5 0.340406e+00 -0.468003 -1.077617 6 0.277873e+00 -0.556154 -1.280591 0.132912e+02 1.123565 2.587103 1 0.343169e+01 0.535509 1.233054 2 0.167258e+01 0.223387 0.514367 3 0.139573e+01 0.144801 0.333417 4 0.124731e+01 0.095976 0.220992 5 0.110488e+01 0.043314 0.099734 6 0.107203e+01 0.030205 0.069550 0.100000e+01 0.000000 0.000000 0.324518e+08 7.511238 17.295265 0.154961e+06 5.190222 11.950928 000033173 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2881 1.2172 -0.5822 2.6563 -36.9996 -35.3611 -36.4143 -2.9495 -0.9539 -0.0549 -0.7413 0.8972 -0.1559 -2.9495 -0.9539 -0.0549 16.0493 -2.4994 0.3846 -2.6027 -4.4405 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