Gaussian 09 GINC-KIMIK2109 CBGUSER 000006575 EM64L-G09RevD.01 14-Apr-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 130.3804 0 1 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:6ClClClC3C3H/rB:;;s1s2;s3s4;s5;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7335.inp" -scrdir="/scratch/" chk=000006575.chk nprocshared=8 mem=21GB #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 000006575 1 2 3 4 5 6 35 35 35 12 12 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 3 3 3 0 0 1 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 1 2 3 4 5 4 4 5 5 6 1.7267 1.7305 1.7147 1.3357 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 2 3 3 4 4 4 4 5 5 5 2 5 5 4 6 6 117.0657 123.3063 119.628 125.625 111.2534 123.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 2 2 4 4 4 4 5 5 5 5 3 6 3 6 179.9969 -0.0122 0.0321 -179.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 25 100 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 6 6 6 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= 4383 LenC2= 887 LenP2D= 2916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 3.76D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02940 0.02940 0.02940 0.15266 0.17343 0.24135 0.25119 0.28283 0.33694 0.34899 0.36323 0.62097 RFO step: Lambda=-6.54824356D-05 EMin= 2.93978590D-02 1 2 3 0.00497888 0.00001989 0.00000000 0.00001528 0.00000000 0.00000000 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.39707 3.39496 3.38418 2.55502 2.06407 2.01918 2.09656 2.16744 2.16654 1.99663 2.12001 3.14147 0.00003 -0.00010 -3.14154 0.00198 -0.00205 0.00087 -0.00085 -0.00069 -0.00117 -0.00021 0.00139 -0.00096 -0.00075 0.00171 0.00001 0.00000 0.00000 0.00000 0.00699 0.00305 0.00522 -0.00175 0.00027 -0.00116 -0.00143 0.00260 -0.00449 0.00298 0.00150 -0.00006 -0.00001 -0.00002 0.00002 0.00427 -0.00731 0.00168 0.00004 -0.00215 -0.00504 -0.00098 0.00601 -0.00233 -0.00735 0.00968 0.00025 0.00000 0.00009 -0.00016 0.01126 -0.00426 0.00690 -0.00171 -0.00188 -0.00620 -0.00241 0.00861 -0.00682 -0.00437 0.01118 0.00019 -0.00001 0.00006 -0.00013 3.40834 3.39070 3.39108 2.55331 2.06219 2.01298 2.09415 2.17605 2.15973 1.99226 2.13119 -3.14153 0.00002 -0.00004 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002049 0.001091 0.009497 0.004973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.351113e-05 Optimization completed. -- Stationary point found. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S 0.74384 1.22400 0.97464 1.01016 1.09825 0.90919 1.78474 1.80016 1.80303 0.22807 0.22687 0.22730 0.70240 0.89763 0.92724 0.55329 0.85116 0.95173 0.74384 1.22400 0.97457 1.01034 1.09672 0.91119 1.80366 1.78188 1.80251 0.22656 0.22846 0.22742 0.94282 0.66444 0.91970 0.91758 0.48927 0.95133 0.74383 1.22403 0.97412 1.01095 1.09688 0.90436 1.78440 1.80197 1.80201 0.22804 0.22683 0.22751 0.69896 0.91986 0.91272 0.54409 0.88682 0.94959 1.17436 0.81423 0.76378 0.54981 0.86554 0.81393 0.91805 0.03385 0.02375 0.26732 1.17432 0.81432 0.75911 0.51586 0.81328 0.95664 0.86239 -0.03448 0.19327 0.25014 0.50761 0.19594 -0.0901 1.1113 0.0004 1.1149 -50.3113 -46.8082 -49.9749 0.0364 -0.0003 0.0003 -1.2798 2.2233 -0.9435 0.0364 -0.0003 0.0003 -0.0117 15.6309 -0.0021 2.2684 4.5826 -0.0003 0.5853 3.8819 0.0018 0.0002 -741.4209 -307.5169 -53.5305 -7.3478 -0.0065 9.0298 0.0027 -0.0028 0.0037 -182.6090 -139.0298 -65.8806 0.0025 -0.0007 1.8942 0 0 0 0 0 0 130.3804 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:6ClClClC3C3H/rB:;;s1s2;s3s4;s5;/rC:;;;;;; 0.000000 3.042894 0.000000 4.454941 3.366373 0.000000 1.797654 1.796536 2.784327 0.000000 2.738477 2.790199 1.790832 1.352060 0.000000 2.892374 3.800028 2.452777 2.136100 1.092258 0.000000 3.5962896 1.4191674 1.0176016 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= 73 73 73 73 73 MxSgAt= 6 MxSgA2= 6. 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 6 6 6 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 6 6 6 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= 4383 LenC2= 887 LenP2D= 2885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 4.09D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 73 73 73 73 73 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -1456.52108525128 -1456.52171525696 -0.000630005674 -1456.52565992067 -0.003944663714 -1456.55160768497 -0.025947764301 -1456.57909670174 -0.027489016769 -1456.57991587468 -0.000819172940 -1456.57993283353 -0.000016958847 -1456.57993372568 -0.000000892150 -1456.57992603948 0.000007686192 -1456.57992619549 -0.000000156011 -1456.57992618719 0.000000008308 -1456.57992619857 -0.000000011388 -1456.57992620072 -0.000000002151 -1456.57992620079 -0.000000000065 -1456.57992620078 0.000000000006 -1456.57992620079 -0.000000000008 -1456.57992620 16 1.452848774316e+03 -4.092119050671e+03 8.655413571450e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217361. IVT= 36954 IEndB= 36954 NGot= 2818572288 MDV= 2814253134 LenX= 2814253134 LenY= 2814246917 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54489322e-02 4.37202721e-01 1.58111017e-04 1 2 3 4 5 6 17 17 17 6 6 1 -0.028461755 0.014673015 -0.000003986 -0.003947810 -0.036661293 -0.000011030 0.037039996 -0.016037910 0.000001537 0.016959535 0.000792061 0.000028086 -0.015119391 0.031396476 -0.000010309 -0.006470576 0.005837651 -0.000004299 0.037039996 0.017626867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1456.58816338096 -1456.58839872042 -0.000235339462 -1456.58833281674 0.000065903686 -1456.58847322199 -0.000140405255 -1456.58847841729 -0.000005195295 -1456.58847880914 -0.000000391847 -1456.58856035914 -0.000081550001 -1456.58856049981 -0.000000140672 -1456.58856049178 0.000000008031 -1456.58856050670 -0.000000014925 -1456.58856050736 -0.000000000660 -1456.58856050741 -0.000000000050 -1456.58856050742 -0.000000000004 -1456.58856050742 -0.000000000006 -1456.58856051 14 1.452408065722e+03 -4.070125258517e+03 8.548319331227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217361. IVT= 36954 IEndB= 36954 NGot= 2818572288 MDV= 2814253134 LenX= 2814253134 LenY= 2814246917 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.743947 -100.741491 -100.734254 -10.034871 -9.990968 -9.222696 -9.220092 -9.212934 -7.049239 -7.046640 -7.039261 -7.034241 -7.034109 -7.031780 -7.031371 -7.024920 -7.024091 -0.862585 -0.810678 -0.786291 -0.685151 -0.531178 -0.468721 -0.448808 -0.390874 -0.383445 -0.321678 -0.317328 -0.303845 -0.299282 -0.286675 -0.237474 -0.074169 -0.067806 -0.061216 0.031765 0.148435 0.208084 0.263119 0.281768 0.299959 0.348032 0.387388 0.436493 0.462774 0.571432 0.589177 0.618252 0.627556 0.660089 0.682752 0.683268 0.700372 0.741054 0.770108 0.831484 1.007295 1.061864 1.173559 5.819959 5.820736 5.837873 5.841213 5.857084 5.857395 5.870427 5.886735 5.910762 8.532563 8.721451 8.836863 22.233276 22.584145 217.401584 217.608397 217.748061 137.016918 137.016922 137.017010 15.958821 15.957290 21.398284 21.398537 21.398352 20.478298 20.478529 20.478669 20.498130 20.498700 20.498571 20.498681 20.498069 20.498712 2.359051 2.837211 3.153248 2.481596 2.085508 1.806727 2.088257 2.210013 1.512615 2.192915 2.343276 2.452027 2.410006 2.569496 2.113593 3.105282 1.816332 2.784716 2.299816 1.344832 1.829532 1.363308 1.390094 1.477664 1.556373 1.743885 2.506532 3.436151 3.252008 3.142130 3.315183 3.000061 3.272870 3.170097 3.205270 2.918513 3.055566 3.202862 3.033834 3.900156 4.013283 2.881565 16.526840 16.516368 16.567720 16.514595 16.513229 16.517531 16.591249 16.575870 16.512301 34.737425 34.809938 34.897264 57.392728 57.401943 561.622848 561.849093 562.003636 1.452408065722D+03 PT84.900S 2017-04-14T11:59:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 Cl Cl Cl C C H 0.086300 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74386 1.22398 0.97482 1.01058 1.09896 0.91466 1.78434 1.79933 1.80317 0.22848 0.22723 0.22751 0.69216 0.88365 0.92644 0.58698 0.85616 0.96512 0.74386 1.22397 0.97496 1.01023 1.10085 0.91336 1.80370 1.78031 1.80272 0.22675 0.22892 0.22752 0.94096 0.63962 0.92093 0.93322 0.51107 0.95818 0.74385 1.22400 0.97448 1.01103 1.09798 0.91371 1.78315 1.80155 1.80236 0.22854 0.22710 0.22768 0.67743 0.91160 0.91473 0.57105 0.90222 0.96234 1.17456 0.81420 0.76069 0.59102 0.82893 0.78041 0.89555 0.03492 0.02351 0.26698 1.17445 0.81432 0.75794 0.55437 0.77996 0.94357 0.84620 -0.03782 0.17258 0.25256 0.50083 0.20687 Mulliken charges: 1 1 2 3 4 5 6 Cl Cl Cl C C H 0.052579 0.058864 0.025180 -0.170789 -0.258131 0.292297 0.00000 -2.67161561e-02 4.45579101e-01 4.19882704e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0679 1.1325 0.0001 1.1346 -50.7592 -46.4171 -50.3293 0.0202 0.0001 0.0003 -1.5907 2.7515 -1.1608 0.0202 0.0001 0.0003 -0.4785 16.4922 -0.0061 1.3757 4.6978 -0.0015 0.2366 4.2570 -0.0016 0.0000 -780.8133 -332.3729 -54.1355 -11.3404 -0.0072 7.4970 -0.0067 -0.0080 -0.0089 -194.4919 -146.6082 -71.0740 -0.0028 -0.0025 1.1099 0 -1456.5885605 5.068E-9 0.00182 -1.1826406,2.045648,-0.8630075,0.0149932,0.0000408,0.0001997 C01 [X(C2H1Cl3)] -0.0267162 0.4455791 0.000042 @ -0.001916938 0.000573513 -0.000001590 -0.000826257 0.002033851 -0.000000009 0.000798196 -0.000380213 -0.000002789 0.004391676 -0.003436600 -0.000000247 -0.003701143 0.001819333 0.000006758 0.001254466 -0.000609885 -0.000002124 130.3804 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:6ClClClC3C3H/rB:;;s1s2;s3s4;s5;/rC:;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000006575 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 12 C1[X(C2HCl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.3804 0 1 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:6ClClClC3C3H/rB:;;s1s2;s3s4;s5;/rC:;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1450.inp" -scrdir="/scratch/" chk=000006575-Freq.chk nprocshared=8 mem=31GB #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 000006575 1 2 3 4 5 6 35 35 35 12 12 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 3 3 3 0 0 1 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| 0.004382 0.001821 0.013214 0.005947 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.248447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 306.2966950969 76 160 76 32 32 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 6 6 6 1.00e+00 60 F 0 0 0 0 0 0 130.3804 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:6ClClClC3C3H/rB:;;s1s2;s3s4;s5;/rC:;;;;;; 0.000000 3.042895 0.000000 4.454941 3.366372 0.000000 1.797655 1.796537 2.784326 0.000000 2.738477 2.790199 1.790832 1.352059 0.000000 2.892374 3.800029 2.452777 2.136099 1.092258 0.000000 C2HCl3 C1 1 C1 1 C1 1 0 0 0 0 0 0 130.3804 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/CRV:1.3,2.3/rA:6ClClClC3C3H/rB:;;s1s2;s3s4;s5;/rC:;;;;;; 3.5962886 1.4191677 1.0176016 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= 4383 LenC2= 887 LenP2D= 2885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 4.09D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 73 73 73 73 73 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 0 1 -1456.53286111471 -1456.52919996591 0.003661148800 -1456.52649358275 0.002706383160 -1456.56535376152 -0.038860178762 -1456.58729507744 -0.021941315920 -1456.58847694556 -0.001181868126 -1456.58850304928 -0.000026103718 -1456.58850378542 -0.000000736144 -1456.58855211473 -0.000048329308 -1456.58855225575 -0.000000141022 -1456.58855223598 0.000000019776 -1456.58855225991 -0.000000023933 -1456.58855226158 -0.000000001669 -1456.58855226167 -0.000000000094 -1456.58855226169 -0.000000000012 -1456.58855226168 0.000000000003 -1456.58855226 16 1.452408110295e+03 -4.070125406381e+03 8.548320487270e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217481. IVT= 37074 IEndB= 37074 NGot= 4160749568 MDV= 4156430294 LenX= 4156430294 LenY= 4156424077 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= 2926 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= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 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= 4160749428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5180888. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 6.70D-15 4.76D-09 XBig12= 1.42D+02 8.77D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 6.70D-15 4.76D-09 XBig12= 2.69D+01 1.40D+00. 18 vectors produced by pass 2 Test12= 6.70D-15 4.76D-09 XBig12= 3.17D-01 1.83D-01. 18 vectors produced by pass 3 Test12= 6.70D-15 4.76D-09 XBig12= 1.27D-03 7.24D-03. 17 vectors produced by pass 4 Test12= 6.70D-15 4.76D-09 XBig12= 8.21D-07 2.91D-04. 7 vectors produced by pass 5 Test12= 6.70D-15 4.76D-09 XBig12= 1.63D-10 2.07D-06. 2 vectors produced by pass 6 Test12= 6.70D-15 4.76D-09 XBig12= 2.80D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 98 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.895 -2.403 51.243 -0.001 -0.001 16.688 140.552 -2.507 95.390 -0.001 -0.002 21.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT51.600S 2017-04-14T11:59:33.000+02:00 -100.74394 -100.74149 -100.73425 -10.03487 -9.99097 -9.22269 -9.22009 -9.21293 -7.04923 -7.04664 -7.03926 -7.03423 -7.03410 -7.03178 -7.03137 -7.02492 -7.02409 -0.86258 -0.81068 -0.78629 -0.68515 -0.53118 -0.46872 -0.44881 -0.39087 -0.38344 -0.32168 -0.31732 -0.30384 -0.29928 -0.28667 -0.23747 -0.07417 -0.06781 -0.06121 0.03176 0.14844 0.20809 0.26312 0.28177 0.29996 0.34803 0.38740 0.43650 0.46278 0.57144 0.58918 0.61825 0.62756 0.66009 0.68277 0.68327 0.70038 0.74105 0.77012 0.83149 1.00728 1.06186 1.17357 5.81997 5.82073 5.83787 5.84121 5.85708 5.85738 5.87042 5.88673 5.91077 8.53256 8.72145 8.83686 22.23328 22.58414 217.40159 217.60840 217.74806 1-A. Mulliken charges: 1 1 2 3 4 5 6 Cl Cl Cl C C H 0.052583 0.058859 0.025181 -0.170789 -0.258127 0.292293 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl Cl Cl C C 0.052583 0.058859 0.025181 -0.170789 0.034167 0.00000 4.03687031e-02 -4.44549411e-01 4.20917770e-05 7.28952531e+01 -2.40285488e+00 5.12430949e+01 -8.00907537e-04 -1.38765045e-03 1.66883395e+01 -9.2414 -8.6341 -0.0031 -0.0028 0.0011 21.3605 155.2109 186.0150 255.0868 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A 155.2108 186.0111 255.0837 356.1581 419.9951 565.6771 762.9777 768.9968 843.7236 1230.5512 1607.9104 3195.4109 25.8989 6.6549 22.4698 27.0149 6.1941 9.9221 1.2589 10.3243 7.0717 1.1338 9.7837 1.0938 0.3676 0.1357 0.8614 2.0190 0.6438 1.8706 0.4318 3.5972 2.9660 1.0115 14.9031 6.5802 1.1144 0.2953 0.3664 0.1270 6.4977 20.3489 49.9034 112.4642 111.4649 7.6238 14.8416 11.4009 17 17 17 6 6 1 -0.19 -0.08 0.00 0.48 0.35 0.00 -0.26 -0.47 0.00 -0.07 0.31 0.00 -0.03 0.25 0.00 0.28 0.28 0.00 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 -0.29 0.00 0.00 -0.52 0.00 0.00 -0.77 0.15 0.45 0.00 0.34 -0.34 0.00 -0.33 0.05 0.00 -0.14 -0.29 0.00 -0.27 -0.16 0.00 -0.45 -0.18 0.00 0.61 -0.26 0.00 -0.19 0.12 0.00 -0.48 0.01 0.00 0.24 0.04 0.00 -0.05 0.31 0.00 -0.21 0.29 0.00 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.61 0.00 0.00 0.26 0.00 0.00 0.74 0.09 -0.02 0.00 0.03 0.31 0.00 0.02 0.04 0.00 -0.22 -0.33 0.00 -0.16 -0.55 0.00 -0.28 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 0.99 0.14 -0.03 0.00 0.01 -0.03 0.00 0.21 -0.08 0.00 -0.42 0.05 0.00 -0.58 0.33 0.00 -0.42 0.36 0.00 0.08 -0.05 0.00 0.02 -0.07 0.00 -0.03 0.05 0.00 -0.41 0.49 0.00 0.16 -0.26 0.00 0.67 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.09 0.00 0.05 -0.03 0.00 -0.99 -0.12 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.51 0.39 0.00 -0.53 -0.31 0.00 0.29 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.09 -0.99 0.00 298.150 1.00000 1 2 3 4 5 6 17 17 17 6 6 1 34.96885 34.96885 34.96885 12.00000 12.00000 1.00783 129.91438 501.83437 1271.68992 1773.52428 0.99998 0.00608 2.0E-5 -0.00608 0.99998 6.0E-5 -2.0E-5 -6.0E-5 1.0 asymmetric 1 0.17259 0.06811 0.04884 3.59629 1.41917 1.01760 61893.0 223.31 267.63 367.01 512.43 604.28 813.88 1097.75 1106.41 1213.93 1770.49 2313.42 4597.48 0.023574 0.029190 0.030134 -0.007316 -1456.564978 -1456.559362 -1456.558418 -1456.595868 18.317 17.802 78.820 0.000 0.000 0.000 0.889 2.981 40.498 0.889 2.981 28.517 16.540 11.840 9.805 1 0.620 1.897 2.607 2 0.632 1.859 2.267 3 0.665 1.754 1.695 4 0.732 1.563 1.139 5 0.783 1.427 0.892 6 0.922 1.106 0.513 0.231724e+04 3.364971 7.748133 0.161491e+15 14.208148 32.715470 0.104543e-09 -9.980706 -22.981424 1 0.130441e+01 0.115415 0.265754 2 0.107751e+01 0.032419 0.074648 3 0.763270e+00 -0.117322 -0.270144 4 0.515945e+00 -0.287397 -0.661756 5 0.418076e+00 -0.378744 -0.872091 6 0.273234e+00 -0.563466 -1.297428 0.728570e+01 0.862471 1.985913 1 0.189696e+01 0.278058 0.640252 2 0.168786e+01 0.227337 0.523463 3 0.141246e+01 0.149976 0.345332 4 0.121847e+01 0.085815 0.197596 5 0.115176e+01 0.061361 0.141289 6 0.106979e+01 0.029297 0.067459 0.100000e+01 0.000000 0.000000 0.582024e+08 7.764941 17.879438 0.380834e+06 5.580736 12.850119 000006575 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1026 -1.1299 0.0001 1.1346 -50.7580 -46.1501 -50.3293 -0.1154 -0.0001 -0.0002 -1.6789 2.9290 -1.2501 -0.1154 -0.0001 -0.0002 2.2427 -0.0360 0.0004 -0.7199 1.4608 0.0007 0.3356 1.7446 0.0004 0.0000 -779.1068 -327.9586 -54.1354 -17.4607 0.0068 0.1449 0.0075 0.0077 0.0096 -195.2023 -146.6068 -70.7765 0.0030 0.0025 -1.2094 (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 -1456.5885523 4.822E-9 0.001821 0.0235738 0.0291901 C01 [X(C2H1Cl3)] -0.0267221 0.445578 0.0000421 -0.6690006 0.2379938 0.0000172 0.2554912 -0.2738863 -0.0000203 0.0000337 -0.0000204 0.030566 -0.1157547 0.0666392 0.0000058 -0.0234533 -0.7033831 -0.0000418 0.0000035 -0.000027 0.0439166 -0.6583636 0.003776 -0.0000303 0.217004 -0.0607024 0.0000063 -0.0000651 -0.0000066 0.0001531 0.8014779 -0.3008419 -0.0000492 -0.1582575 1.2070209 0.0000777 -0.0000595 0.0000552 -0.122046 0.654776 -0.028899 0.0000707 -0.3555096 -0.2016575 -0.0000084 0.0001126 0.0000269 -0.1865841 -0.0131351 0.0213318 -0.0000143 0.0647251 0.0326084 -0.0000134 -0.0000253 -0.0000282 0.2339944 72.7276572|-3.0617702|51.4106908|0.0008431|0.0013624|16.6883395 0.17521786 -0.05972972 0.05781369 -0.00000562 0.00000351 0.00803119 -0.00722240 0.02337475 0.00000115 0.03616669 0.01147507 -0.02214050 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