Gaussian 09 GINC-KIMIK2032 CBGUSER 000137277 EM64L-G09RevD.01 12-Jul-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 85.4918 0 1 AuxInfo=1/0/N:3,4,5,1,2/CRV:1.2,2.2,3.2,5.1/rA:5ClN1C2C2C2/rB:;;s1s3;s2s3;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30103.inp" -scrdir="/scratch/" chk=000137277.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137277 1 2 3 4 5 35 14 12 12 12 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 3 2 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 2 3 3 4 5 4 5 1.7539 1.16 1.2001 1.372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 4 1 2 4 1 2 3 4 5 3 4 5 5 3 3 5 3 3 2 2 1 2 2 1 -1 -1 -1 -2 -2 -2 179.9423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9785 179.9564 173.1169 156.2241 168.3376 3.00e-01 1.00e-07 1.00e-06 20 100 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 5 5 5 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= 595 NPrTT= 3030 LenC2= 555 LenP2D= 2152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.47D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02459 0.02459 0.02557 0.04733 0.04754 0.29647 0.50903 0.99935 1.14652 RFO step: Lambda=-5.21834946D-05 EMin= 2.45913921D-02 1 2 3 0.00840938 0.00035081 0.00029578 0.88782943 0.93970418 1.29402653 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 3.20824 2.27337 2.33529 2.59661 3.13371 3.14102 3.13574 3.02142 2.72663 2.93821 -0.00246 -0.00219 -0.00101 0.00027 0.00067 0.00029 0.00051 0.00000 0.00000 0.00000 -0.00086 0.00058 0.00046 0.00001 0.00030 0.00011 0.00023 0.00000 0.00000 0.00001 -0.00605 -0.00308 -0.00203 0.00056 0.02536 0.00549 0.01897 -0.00005 0.00000 0.00014 -0.00027 -0.00003 -0.00001 0.00002 0.00079 0.00018 0.00059 0.00000 -0.00001 0.00001 3.20797 2.27334 2.33528 2.59663 3.13450 3.14120 3.13633 3.02141 2.72662 2.93822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002465 0.001129 0.001576 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.607899e-06 Optimization completed. -- Stationary point found. 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0.00006 -0.00122 0.00968 -0.00076 -0.60208 -3.01747 0.00077 -0.00283 3.87468 2.09436 0.00025 0.00263 3.28020 -0.00129 -0.00073 -0.40616 -0.00159 0.00042 0.12652 -0.00021 0.00062 -3.34808 0.28097 8.11800 3.26643 -1.86484 7.30931 0.00010 0.00109 -0.31489 0.44451 -0.14937 1.34830 -0.40369 -0.63888 0.09565 0.00002 -0.00122 0.00041 0.00095 0.00027 0.00050 0.00003 0.00000 0.00000 0.22672 -0.03919 -0.21535 -0.34730 0.06906 0.00008 0.00027 -0.00007 0.00045 -0.26733 -0.00003 -0.00011 -0.07553 -0.00044 0.00166 0.00378 -0.00009 -0.13881 0.27113 0.00001 -0.00117 0.07075 0.45279 -0.00002 0.00004 -0.02508 0.00147 0.00014 -0.48961 0.00231 0.00018 0.37861 -0.00032 0.00002 -0.26036 0.88898 -0.36403 0.70354 0.57350 0.07366 -0.00001 -0.00002 -0.00836 -0.03624 -0.04879 -0.00035 -0.00434 0.03167 -0.00736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00004 0.00015 0.00029 -0.00008 0.06818 0.28915 -0.06879 0.38655 0.00033 0.02734 -0.18248 -0.00398 -0.30731 -0.16810 -0.60136 -0.10892 -0.01562 0.00098 -0.01111 -0.51755 -0.00032 0.00000 0.02134 -0.55253 -0.00017 0.13982 0.03842 0.00113 -0.28783 0.05656 0.00179 0.14508 -0.00891 0.00075 -0.00078 0.00012 -0.00092 -0.00035 -0.00033 -0.00006 0.00026 0.00003 -0.00001 0.00005 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 0.28915 -0.06818 0.38655 0.06879 0.00000 -0.18248 -0.02734 -0.00768 0.16815 -0.30721 0.10888 -0.60156 0.00306 -0.00003 -0.51755 0.01111 0.00007 0.00003 -0.55253 -0.02134 0.00022 -0.03842 0.13983 -0.00007 -0.05655 -0.28784 0.00049 0.00891 0.14508 -0.00006 -0.00005 0.00004 -0.00004 -0.00007 0.00003 0.00026 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00420 -0.00213 0.00429 -0.00850 -0.00018 -0.00066 0.00000 0.00000 -0.02348 0.00530 -0.04971 0.01772 -0.03905 0.00004 0.00006 -0.00003 0.00010 0.18618 0.00006 -0.00024 -0.06728 -0.00004 0.00168 -0.03501 0.00022 1.42359 0.21241 -0.00017 0.00152 -2.59576 1.83106 0.00096 0.00015 0.07613 -0.00344 -0.00023 1.62867 -0.00251 -0.00038 -0.56957 -0.00035 -0.00007 -0.47869 -0.50036 -3.05431 -0.60453 1.80141 1.90452 -0.00012 0.00010 0.05875 0.00968 0.06299 -0.29667 0.25446 -0.29124 0.00110 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00109 0.00023 0.00004 -0.00002 -0.00004 0.00007 -0.00001 0.02131 0.09037 -0.01646 0.09250 -0.00019 0.01202 -0.08024 -0.00189 -0.13682 -0.07484 -0.74886 -0.13564 -0.02130 0.00239 0.01371 0.63855 0.00059 -0.00159 -0.04068 1.05338 -0.00065 -1.16669 -0.32055 -0.00538 1.77249 -0.34828 -0.01240 -1.70061 0.10441 -0.00341 -0.00421 0.00265 0.00236 -0.00143 -0.00245 0.02536 -0.10521 0.00008 0.00049 -0.00008 0.00028 0.00008 0.00042 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00109 -0.00002 0.00000 0.00001 0.00001 0.00000 0.09037 -0.02131 0.09250 0.01646 0.00000 -0.08024 -0.01202 -0.00337 0.07486 -0.13678 0.13559 -0.74916 0.00378 -0.00001 0.63856 -0.01371 0.00074 -0.00019 1.05337 0.04068 -0.00023 0.32055 -1.16670 0.00055 0.34826 1.77254 -0.00369 -0.10442 -1.70061 -0.00002 -0.00056 0.00031 0.00134 -0.00091 0.00075 -0.10521 -0.02536 0.00001 0.00034 -0.00005 0.00009 -0.00007 -0.00005 0.00007 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 0.74389 1.22394 0.97557 1.00876 1.12101 0.88736 1.77801 1.80373 1.80373 0.22880 0.22673 0.22673 0.61313 0.94120 0.94120 0.49226 0.93103 0.93103 1.16041 0.82958 0.95287 0.76372 1.09138 0.81381 0.81381 0.15581 0.20512 0.20512 1.17429 0.81424 0.73897 0.16250 0.93977 0.85129 0.85129 -0.12198 0.14273 0.14273 1.17438 0.81426 0.72060 0.63450 0.87924 0.83811 0.83811 -0.03179 0.22053 0.22053 1.17444 0.81396 0.78181 0.19678 0.95621 0.82714 0.82714 0.15132 0.19858 0.19858 -3.5224 0.0012 -0.0002 3.5224 -37.8924 -33.8281 -33.8281 0.0084 0.0015 0.0000 -2.7095 1.3548 1.3548 0.0084 0.0015 0.0000 9.4015 0.0177 0.0071 20.2068 0.0140 -0.0005 20.2068 0.0059 0.0024 0.0000 -988.8728 -34.3586 -34.3585 0.0539 0.0062 -0.0464 0.0000 -0.0183 0.0000 -169.2949 -169.2948 -11.4529 0.0000 -0.0061 -0.0155 0 0 0 0 0 85.4918 AuxInfo=1/0/N:3,4,5,1,2/CRV:1.2,2.2,3.2,5.1/rA:5ClN1C2C2C2/rB:;;s1s3;s2s3;/rC:;;;;; 0.000000 5.510500 0.000000 2.933508 2.577073 0.000000 1.697729 3.812808 1.235783 0.000000 4.307546 1.203015 1.374069 2.609832 0.000000 188016.4182094 1.3112265 1.3112178 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= 56 56 56 56 56 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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 5 5 5 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= 595 NPrTT= 3030 LenC2= 554 LenP2D= 2152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.57D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 56 56 56 56 56 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -628.562770209476 -627.684278396922 0.878491812554 -628.386869203936 -0.702590807014 -628.684344569915 -0.297475365979 -628.682749719548 0.001594850367 -628.678460220460 0.004289499088 -628.696139618513 -0.017679398053 -628.696686535227 -0.000546916714 -628.696709318724 -0.000022783497 -628.696709567994 -0.000000249270 -628.696724778413 -0.000015210419 -628.696724805025 -0.000000026612 -628.696724695388 0.000000109637 -628.696724813988 -0.000000118600 -628.696724814043 -0.000000000055 -628.696724814100 -0.000000000057 -628.696724814103 -0.000000000002 -628.696724814103 0.000000000000 -628.696724814 18 6.266963408977e+02 -1.773336304052e+03 3.738818181608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371456. IVT= 29348 IEndB= 29348 NGot= 939524096 MDV= 938030133 LenX= 938030133 LenY= 938026328 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38581712e+00 4.78735981e-04 -8.16943125e-05 1 2 3 4 5 17 7 6 6 6 0.028156257 0.000036552 0.000020764 0.088482012 -0.000080932 -0.000007257 0.062531787 0.000016705 -0.000010639 -0.097265978 -0.000053940 -0.000019919 -0.081904077 0.000081614 0.000017051 0.097265978 0.043742453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.703756423185 -628.703915333172 -0.000158909987 -628.703688800737 0.000226532434 -628.703960380754 -0.000271580016 -628.703970313969 -0.000009933215 -628.703973231434 -0.000002917465 -628.703973297164 -0.000000065729 -628.703973303477 -0.000000006314 -628.703973303662 -0.000000000184 -628.703973303705 -0.000000000044 -628.703973303706 -0.000000000001 -628.703973304 11 6.264876206595e+02 -1.772322670842e+03 3.734723403883e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371456. IVT= 29348 IEndB= 29348 NGot= 939524096 MDV= 938030133 LenX= 938030133 LenY= 938026328 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= 1711 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 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 -100.798876 -14.047887 -10.016200 -9.987290 -9.985603 -9.276888 -7.103911 -7.087937 -7.087937 -0.878171 -0.862486 -0.744491 -0.623374 -0.509376 -0.395429 -0.395429 -0.354268 -0.354267 -0.330113 -0.273481 -0.273481 -0.097028 -0.097024 -0.070692 0.079202 0.079366 0.095394 0.159741 0.234281 0.234282 0.256276 0.295142 0.323548 0.323550 0.379525 0.451215 0.451235 0.470538 0.603657 0.603707 0.630014 0.678949 0.678961 0.711195 0.895536 0.985756 1.030697 1.091002 1.342861 5.804272 5.804273 5.819949 8.756443 22.178601 22.592174 22.706912 31.460826 217.663790 137.016974 22.048273 15.955288 15.950574 15.955167 21.399481 20.478485 20.500227 20.500227 2.858623 2.244054 2.000440 1.894324 2.390861 1.671258 1.671261 1.632473 1.632475 2.036299 1.703525 1.703524 1.763503 1.763321 3.045512 2.070130 2.074361 1.366601 1.588756 1.166027 1.166114 1.373887 1.748531 1.358910 1.358984 1.639842 1.723137 1.723084 1.816862 2.233273 2.232627 2.962660 2.744724 2.744766 3.402764 3.920526 3.396541 4.241315 3.743118 3.955703 16.504646 16.504649 16.582124 34.885289 57.378482 57.397619 57.434796 80.057399 561.974486 6.264876206595D+02 PT71.400S 2017-07-12T02:42:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 Cl N C C C 0.121906 0.008367 0.304186 -0.308485 -0.125974 0.00000 -9.27689 -7.10391 -7.08794 -7.08794 -0.87817 -0.86249 -0.74449 -0.62337 -0.50938 -0.39543 -0.39543 -0.35427 -0.35427 -0.33011 -0.27348 -0.27348 -0.09703 -0.09702 -0.07069 0.07920 0.07937 0.09539 0.15974 0.23428 0.23428 0.25628 0.29514 0.32355 0.32355 0.37953 0.45121 0.45123 0.47054 0.60366 0.60371 0.63001 0.67895 0.67896 0.71119 0.89554 0.98576 1.03070 1.09100 1.34286 5.80427 5.80427 5.81995 8.75644 22.17860 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0.00025 0.00006 -0.00006 0.00081 0.17712 0.00066 -0.00172 -0.00116 -0.00026 -0.08052 -0.11658 0.00067 1.39251 -0.31454 -0.00191 0.00564 2.64289 1.74809 0.00618 -0.00336 0.28200 -0.03463 -0.00074 1.48432 -0.01355 -0.00162 0.51895 -0.00821 -0.00081 -0.62497 0.14084 -2.87290 0.65752 1.96635 2.10204 -0.00089 0.00104 0.06386 0.01751 0.05861 -0.28481 0.26205 -0.30835 0.00266 0.00000 -0.00005 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00108 -0.00007 -0.00006 0.00034 -0.00024 0.00050 -0.00008 0.03056 0.06201 -0.00545 0.11471 -0.00122 0.02387 -0.08408 -0.00176 -0.14693 -0.00014 -0.69071 -0.10201 -0.07903 -0.01314 -0.06699 0.62719 -0.00316 -0.00965 -0.04684 1.01352 -0.00330 -1.18919 -0.19056 -0.04720 1.74608 -0.25885 0.06321 -1.60105 0.11065 -0.00998 -0.03110 0.00754 -0.01862 -0.01161 -0.02043 0.02451 -0.10145 0.00033 0.00222 -0.00032 0.00191 0.00079 0.00320 0.00047 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00007 0.00108 -0.00002 -0.00009 0.00007 0.00004 0.00002 0.06201 -0.03056 0.11472 0.00545 -0.00002 -0.08409 -0.02388 -0.14692 0.00176 0.00284 0.10144 -0.69508 0.01068 0.00039 0.62725 0.06699 -0.00453 -0.00098 1.01351 0.04685 -0.00104 0.19052 -1.18994 0.00440 0.25832 1.74754 0.01946 -0.11070 -1.60093 0.00323 -0.00219 -0.00036 -0.00577 -0.00849 0.00474 -0.10145 -0.02451 -0.00005 0.00209 -0.00031 0.00056 -0.00046 -0.00030 0.00044 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 0.74387 1.22395 0.97534 1.00867 1.12168 0.87898 1.77936 1.80348 1.80348 0.22833 0.22656 0.22656 0.63566 0.94023 0.94024 0.47108 0.91766 0.91767 1.16051 0.82954 0.95987 0.78817 1.05864 0.80835 0.80834 0.16437 0.22089 0.22090 1.17431 0.81433 0.73889 0.18991 0.92484 0.84446 0.84445 -0.11719 0.15250 0.15249 1.17434 0.81431 0.73147 0.59107 0.88685 0.83789 0.83790 -0.02533 0.22814 0.22814 1.17450 0.81401 0.78466 0.22561 0.94310 0.81327 0.81327 0.13232 0.20656 0.20656 Mulliken charges: 1 1 2 3 4 5 Cl N C C C 0.157197 -0.019574 0.281012 -0.304783 -0.113852 0.00000 -1.51556885e+00 3.21025611e-03 -5.59638569e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8522 0.0082 -0.0014 3.8522 -37.5482 -34.0239 -34.0238 0.0553 0.0090 0.0000 -2.3496 1.1747 1.1748 0.0553 0.0090 0.0000 6.6646 0.1109 0.0296 19.4836 0.1007 -0.0055 19.4841 0.0370 0.0099 -0.0001 -993.1282 -34.8829 -34.8761 0.3334 0.0594 -0.2905 -0.0006 -0.0797 -0.0006 -169.8095 -169.8077 -11.6265 0.0001 -0.0266 -0.0968 0 -628.7039733 2.088E-9 0.001179 -1.7468348,0.8733748,0.87346,0.0411074,0.0067017,-0.0000001 C01 [X(C3Cl1N1)] -1.5155689 0.0032103 -0.0005596 @ 0.002464522 0.000077516 0.000074550 -0.002185091 0.000259040 -0.000046853 -0.001284464 -0.000152538 -0.000015806 -0.001453101 0.000074450 -0.000132653 0.002458134 -0.000258467 0.000120762 85.4918 AuxInfo=1/0/N:3,4,5,1,2/CRV:1.2,2.2,3.2,5.1/rA:5ClN1C2C2C2/rB:;;s1s3;s2s3;/rC:;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000137277 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(C3ClN)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 85.4918 0 1 AuxInfo=1/0/N:3,4,5,1,2/CRV:1.2,2.2,3.2,5.1/rA:5ClN1C2C2C2/rB:;;s1s3;s2s3;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17798.inp" -scrdir="/scratch/" chk=000137277-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 000137277 1 2 3 4 5 35 14 12 12 12 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 3 2 0 0 0 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| 0.002464 0.001179 0.013842 0.006431 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.770184e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 143.6587516792 58 132 58 21 21 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 85.4918 AuxInfo=1/0/N:3,4,5,1,2/CRV:1.2,2.2,3.2,5.1/rA:5ClN1C2C2C2/rB:;;s1s3;s2s3;/rC:;;;;; 0.000000 5.510499 0.000000 2.933508 2.577072 0.000000 1.697728 3.812807 1.235783 0.000000 4.307546 1.203015 1.374069 2.609832 0.000000 C3ClN C1 1 C1 1 C1 1 0 0 0 0 0 85.4918 AuxInfo=1/0/N:3,4,5,1,2/CRV:1.2,2.2,3.2,5.1/rA:5ClN1C2C2C2/rB:;;s1s3;s2s3;/rC:;;;;; 188011.5701341 1.3112267 1.3112180 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= 595 NPrTT= 3030 LenC2= 554 LenP2D= 2152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.57D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 56 56 56 56 56 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -628.555174848035 -627.587520567097 0.967654280939 -628.313253014283 -0.725732447186 -628.685433794898 -0.372180780616 -628.687683615958 -0.002249821060 -628.701196937969 -0.013513322011 -628.703895391079 -0.002698453110 -628.703964503023 -0.000069111944 -628.703964812707 -0.000000309684 -628.703973231532 -0.000008418825 -628.703972512398 0.000000719135 -628.703973294465 -0.000000782068 -628.703973297251 -0.000000002786 -628.703973309974 -0.000000012723 -628.703973311377 -0.000000001403 -628.703973311390 -0.000000000014 -628.703973311390 0.000000000000 -628.703973311 17 6.264876227227e+02 -1.772322702844e+03 3.734723551307e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371548. IVT= 29440 IEndB= 29440 NGot= 939524096 MDV= 938030041 LenX= 938030041 LenY= 938026236 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= 1711 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= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 939523984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2342226. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 4.32D-15 5.56D-09 XBig12= 3.79D+02 1.28D+01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.32D-15 5.56D-09 XBig12= 2.74D+02 7.87D+00. 15 vectors produced by pass 2 Test12= 4.32D-15 5.56D-09 XBig12= 5.37D+00 7.91D-01. 15 vectors produced by pass 3 Test12= 4.32D-15 5.56D-09 XBig12= 1.20D-02 4.13D-02. 14 vectors produced by pass 4 Test12= 4.32D-15 5.56D-09 XBig12= 2.85D-05 1.15D-03. 7 vectors produced by pass 5 Test12= 4.32D-15 5.56D-09 XBig12= 1.41D-08 2.30D-05. 1 vectors produced by pass 6 Test12= 4.32D-15 5.56D-09 XBig12= 3.09D-12 5.28D-07. 1 vectors produced by pass 7 Test12= 4.32D-15 5.56D-09 XBig12= 2.45D-15 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 83 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.862 -0.030 16.589 -0.014 0.000 16.587 291.537 -0.291 20.861 -0.088 -0.001 20.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT33S 2017-07-12T02:43:17.000+02:00 -100.79888 -14.04789 -10.01620 -9.98729 -9.98560 -9.27689 -7.10391 -7.08794 -7.08794 -0.87817 -0.86249 -0.74449 -0.62337 -0.50938 -0.39543 -0.39543 -0.35427 -0.35427 -0.33011 -0.27348 -0.27348 -0.09703 -0.09702 -0.07069 0.07920 0.07937 0.09539 0.15974 0.23428 0.23428 0.25628 0.29514 0.32355 0.32355 0.37953 0.45121 0.45123 0.47054 0.60366 0.60371 0.63001 0.67895 0.67896 0.71120 0.89554 0.98576 1.03070 1.09100 1.34286 5.80427 5.80427 5.81995 8.75644 22.17860 22.59217 22.70691 31.46083 217.66379 1-A. Mulliken charges: 1 1 2 3 4 5 Cl N C C C 0.157197 -0.019574 0.281012 -0.304783 -0.113851 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl N C C C 0.157197 -0.019574 0.281012 -0.304783 -0.113851 0.00000 -1.51556676e+00 3.96895415e-03 -8.65762288e-04 1.02862483e+02 -3.02073001e-02 1.65891367e+01 -1.38507703e-02 -2.11056268e-04 1.65872196e+01 -0.0024 -0.0022 0.0009 17.2628 17.2723 140.3268 140.3311 320.8297 320.8323 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 140.3218 313.4399 320.8256 497.3748 522.0185 522.6728 1060.9104 2106.0623 2294.9917 13.7756 12.4908 12.3224 19.3786 12.1268 12.1493 12.9718 12.5253 12.1003 0.1598 0.7230 0.7473 2.8245 1.9470 1.9555 8.6022 32.7325 37.5499 0.8691 2.8828 3.6463 7.7122 0.1651 0.2284 18.5776 1.0853 198.7303 17 7 6 6 6 0.00 0.23 0.01 0.01 0.53 0.02 0.00 -0.63 -0.02 0.00 -0.49 -0.02 0.00 -0.17 -0.01 0.00 0.06 0.13 0.00 -0.15 -0.05 0.00 0.25 0.15 0.00 -0.49 -0.71 0.00 0.24 0.26 0.00 -0.08 0.06 0.01 0.18 -0.14 0.00 -0.30 0.25 0.00 0.62 -0.51 0.00 -0.30 0.25 0.54 0.00 0.00 -0.60 0.01 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 -0.53 -0.02 0.00 0.00 0.00 -0.01 0.01 0.16 0.19 0.00 0.36 0.50 0.00 -0.11 -0.12 0.00 -0.44 -0.58 0.00 0.00 0.00 0.01 0.22 -0.16 0.00 0.47 -0.35 0.00 -0.13 0.10 0.00 -0.59 0.45 0.15 0.00 0.00 0.47 0.00 0.00 -0.55 0.00 0.00 -0.64 0.00 0.00 0.20 0.00 0.00 -0.02 0.00 0.00 0.51 0.00 0.00 -0.29 0.00 0.00 0.45 0.00 0.00 -0.68 0.01 0.00 0.02 0.00 0.00 0.21 0.00 0.00 0.68 0.00 0.00 -0.53 0.00 0.00 -0.46 0.00 0.00 298.150 1.00000 1 2 3 4 5 17 7 6 6 6 34.96885 14.00307 12.00000 12.00000 12.00000 84.97193 0.00960 1376.37618 1376.38530 1.0 -2.0E-5 0.0 2.0E-5 1.0 -3.4E-4 0.0 3.4E-4 1.0 asymmetric 1 9023.12149 0.06293 0.06293 188011.57013 1.31123 1.31122 46526.5 201.89 450.97 461.60 715.61 751.07 752.01 1526.41 3030.15 3301.98 0.017721 0.022684 0.023628 -0.006865 -628.686252 -628.681289 -628.680345 -628.710838 14.234 15.140 64.179 0.000 0.000 0.000 0.889 2.981 39.233 0.889 2.981 17.549 12.457 9.178 7.398 1 0.615 1.913 2.799 2 0.701 1.648 1.344 3 0.706 1.634 1.306 4 0.853 1.256 0.665 5 0.877 1.201 0.605 6 0.878 1.200 0.604 0.143792e+04 3.157734 7.270951 0.203614e+12 11.308808 26.039494 0.305961e-07 -7.514335 -17.302395 1 0.144894e+01 0.161051 0.370834 2 0.602074e+00 -0.220350 -0.507376 3 0.585644e+00 -0.232366 -0.535043 4 0.331210e+00 -0.479896 -1.105002 5 0.308638e+00 -0.510550 -1.175585 6 0.308066e+00 -0.511356 -1.177440 0.433251e+01 0.636740 1.466148 1 0.203279e+01 0.308092 0.709407 2 0.128262e+01 0.108098 0.248904 3 0.127005e+01 0.103821 0.239057 4 0.109975e+01 0.041294 0.095083 5 0.108759e+01 0.036464 0.083961 6 0.108729e+01 0.036344 0.083685 0.100000e+01 0.000000 0.000000 0.307871e+08 7.488368 17.242605 0.152651e+04 3.183700 7.330741 000137277 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8522 0.0101 -0.0022 3.8522 -42.8987 -34.0239 -34.0238 0.0599 -0.0008 0.0000 -5.9166 2.9582 2.9584 0.0599 -0.0008 0.0000 -77.1392 -0.0562 -0.0057 -4.1456 0.1456 -0.0216 -4.1449 -0.0187 -0.0019 0.0000 -1088.4337 -34.8826 -34.8759 0.8468 0.0167 0.0140 0.0000 0.0163 0.0000 -159.1577 -159.1549 -11.6264 0.0002 0.0054 0.0047 (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 -628.7039733 2.016E-9 0.001179 0.017721 0.0226841 C01 [X(C3Cl1N1)] -1.5155687 0.0032105 -0.0005598 -0.6896187 -0.0021055 -0.0006642 -0.0034086 0.152737 -0.0000043 -0.0028529 -0.0000049 0.1527452 -0.3996477 -0.0033131 0.0002754 -0.0003819 -0.2291013 -0.000002 0.0002795 0.0000008 -0.2291339 -0.7767467 -0.0019176 -0.0007205 -0.0056065 0.0929599 -0.0000061 -0.0009586 0.0000042 0.0929895 1.1963156 0.0051314 0.0013416 0.0068262 -0.0994042 0.0000102 0.0041812 0.0000014 -0.0994339 0.6696975 0.0022048 -0.0002323 0.0025708 0.0828086 0.0000022 -0.0006493 -0.0000015 0.0828331 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