Gaussian 09 GINC-KIMIK2035 CBGUSER 000141139 EM64L-G09RevD.01 14-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 102.01101279999999 0 1 AuxInfo=1/0/N:6,1,2,3,4,5/E:(2,3)(4,5)/rA:7FFFFNCH/rB:;;;s3s4;s1s2s5;s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25370.inp" -scrdir="/scratch/" chk=000141139.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 000141139 1 2 3 4 5 6 7 19 19 19 19 14 12 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 1.0078250 1 1 1 1 2 0 1 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 1 2 3 4 5 6 6 6 5 5 6 7 1.357 1.357 1.374 1.3739 1.4483 1.0933 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 3 3 4 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 4 6 6 2 5 7 5 7 7 110.3143 110.6376 110.6488 106.6354 109.7557 109.0758 109.7525 109.0945 112.3584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 1 2 7 1 2 7 60.0018 176.8846 -61.546 -177.4252 -60.5424 61.027 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 31 100 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 7 7 7 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= 741 NPrTT= 4045 LenC2= 718 LenP2D= 2911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 7.60D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01052 0.07888 0.09158 0.10847 0.13249 0.20068 0.23305 0.24999 0.26871 0.30393 0.35459 0.40420 0.48020 0.50233 0.53562 RFO step: Lambda=-9.08151921D-06 EMin= 1.05201707D-02 1 2 3 0.00196844 0.00000276 0.00000000 0.00000373 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 2.65454 2.65467 2.81754 2.81764 2.92614 2.08419 1.78124 1.75385 1.75370 1.89984 1.84697 1.94344 1.84673 1.94341 1.97780 1.22207 -3.04658 -0.91235 3.04584 -1.22281 0.91142 -0.00124 -0.00126 -0.00062 -0.00063 0.00055 0.00007 0.00019 -0.00027 -0.00026 0.00001 0.00006 0.00008 0.00008 0.00007 -0.00031 -0.00008 0.00000 -0.00003 0.00000 0.00008 0.00004 -0.00223 -0.00223 0.00160 0.00160 0.00283 -0.00005 0.00023 -0.00032 -0.00023 0.00022 0.00094 0.00031 0.00106 0.00032 -0.00273 -0.00038 0.00077 0.00024 -0.00027 0.00087 0.00034 -0.00180 -0.00185 -0.00224 -0.00227 0.00053 0.00031 0.00077 -0.00133 -0.00129 0.00065 -0.00049 0.00079 -0.00041 0.00079 -0.00138 -0.00018 0.00015 0.00001 0.00000 0.00033 0.00019 -0.00402 -0.00408 -0.00064 -0.00067 0.00335 0.00026 0.00100 -0.00164 -0.00152 0.00087 0.00045 0.00110 0.00065 0.00110 -0.00412 -0.00057 0.00091 0.00024 -0.00028 0.00121 0.00053 2.65052 2.65059 2.81690 2.81697 2.92950 2.08446 1.78224 1.75220 1.75218 1.90071 1.84742 1.94454 1.84738 1.94452 1.97369 1.22150 -3.04567 -0.91211 3.04556 -1.22161 0.91195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001262 0.000465 0.004845 0.001969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.772880e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 4 5 6 6 6 5 5 6 7 1.4047 1.4048 1.491 1.491 1.5484 1.1029 -DE/DX = -0.0012|-DE/DX = -0.0013|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 3 3 4 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 4 6 6 2 5 7 5 7 7 102.0573 100.4879 100.4794 108.8527 105.8236 111.3508 105.8098 111.3494 113.3199 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003 D1 D2 D3 D4 D5 3 3 3 4 4 5 5 5 5 5 6 6 6 6 6 1 2 7 1 2 70.0193 -174.5563 -52.274 174.5136 -70.0619 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 102.01101279999999 AuxInfo=1/0/N:6,1,2,3,4,5/E:(2,3)(4,5)/rA:7FFFFNCH/rB:;;;s3s4;s1s2s5;s6;/rC:;;;;;;; 0.000000 2.176506 0.000000 2.713023 3.504480 0.000000 3.504786 2.718010 2.255207 0.000000 2.295163 2.295055 1.373980 1.373852 0.000000 1.357031 1.356951 2.321239 2.321291 1.448307 0.000000 2.001636 2.001796 2.636669 2.632868 2.120735 1.093283 0.000000 5.1468361 3.2379653 2.0669055 -10.13543 -1.25005 -1.21519 -1.16382 -1.14899 -0.84003 -0.65919 -0.58505 -0.57614 -0.55763 -0.52491 -0.46830 -0.42563 -0.40558 -0.40140 -0.40123 -0.39174 -0.37550 -0.36281 -0.24774 -0.07639 -0.05513 0.07099 0.08310 0.09812 0.14176 0.24781 0.26852 0.27024 0.39019 0.44528 0.48261 0.50095 0.71193 0.74178 0.74480 0.77426 0.80286 0.81886 0.86920 0.91002 0.94073 0.97042 0.99248 1.01172 1.07956 1.21120 1.65592 1.84830 1.85649 1.95641 22.27126 31.27100 52.81933 52.88239 52.90384 52.94830 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 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 -24.35016 -24.35006 -24.32985 -24.32984 -14.18594 -10.13543 -1.25005 -1.21519 -1.16382 -1.14899 -0.84003 -0.65919 -0.58505 -0.57614 -0.55763 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4.6722661 3.1545788 1.9946740 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= 62 62 62 62 62 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 741 NPrTT= 4045 LenC2= 716 LenP2D= 2875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 9.03D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -492.129136012287 -492.109452617963 0.019683394324 -492.207842506996 -0.098389889032 -492.208618498345 -0.000775991349 -492.210022053904 -0.001403555559 -492.210055143965 -0.000033090061 -492.210055832589 -0.000000688624 -492.210041338041 0.000014494548 -492.210041358467 -0.000000020426 -492.210041367699 -0.000000009232 -492.210041376676 -0.000000008976 -492.210041377198 -0.000000000522 -492.210041377208 -0.000000000010 -492.210041377206 0.000000000001 -492.210041377 14 4.909328830062e+02 -1.704311659804e+03 4.537497443228e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820665. IVT= 30840 IEndB= 30840 NGot= 939524096 MDV= 937585176 LenX= 937585176 LenY= 937580891 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50777940e-02 1.46308401e-03 8.50671866e-01 1 2 3 4 5 6 7 9 9 9 9 7 6 1 0.010315233 -0.038777221 -0.015044796 0.010363948 0.038768562 -0.015184796 -0.029001150 -0.040034375 0.029727282 -0.029060223 0.039918555 0.029932696 0.040734743 0.000079240 -0.095550328 -0.004976934 -0.000024029 0.052431079 0.001624384 0.000069268 0.013688862 0.095550328 0.033870836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.240043929155 -492.240059697658 -0.000015768503 -492.240055636751 0.000004060907 -492.240066767786 -0.000011131035 -492.240067187315 -0.000000419529 -492.240067225925 -0.000000038610 -492.240067226372 -0.000000000447 -492.240067226462 -0.000000000090 -492.240067226461 0.000000000001 -492.240067226 9 4.902890443486e+02 -1.685408634478e+03 4.449177313409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2820665. IVT= 30840 IEndB= 30840 NGot= 939524096 MDV= 937585176 LenX= 937585176 LenY= 937580891 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= 1953 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 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 -24.336713 -24.336690 -24.335698 -24.335689 -14.214918 -10.141703 -1.205586 -1.174475 -1.146284 -1.113183 -0.829462 -0.658539 -0.559979 -0.549141 -0.538379 -0.509904 -0.443899 -0.412356 -0.400956 -0.393174 -0.390500 -0.379399 -0.372153 -0.367802 -0.299035 -0.131830 -0.119986 0.007996 0.025654 0.037724 0.103924 0.235659 0.261678 0.264737 0.402998 0.431978 0.473870 0.521632 0.673872 0.742889 0.750194 0.789695 0.811393 0.813648 0.850068 0.911127 0.940393 0.964995 0.991941 1.005139 1.083550 1.223996 1.554995 1.775447 1.819950 1.948258 22.266913 31.272101 52.769778 52.855875 52.871908 52.930865 37.167534 37.167666 37.169462 37.169578 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-0.00015 -0.24786 -0.00018 -0.05139 0.00027 0.15072 1.15280 0.00134 0.00012 -0.51049 -0.00094 0.07984 0.40178 0.00003 -0.00006 0.13633 -0.26442 0.04697 0.01986 0.00000 0.00076 0.00000 0.01972 -0.00030 -0.00026 0.00023 0.00019 -0.00120 0.00473 -0.00536 0.00881 -0.00001 0.00001 -0.01201 -0.00366 0.07631 0.00002 -0.02475 -0.00004 -0.00695 0.02056 0.00000 0.00045 -0.17804 -0.00005 -0.18601 -0.00003 -0.15085 0.11398 0.00001 0.03865 0.00017 -0.69886 1.57295 -1.11510 -1.43038 -0.00400 -1.07863 0.00047 0.92503 -0.58516 0.20514 0.00026 0.39623 0.00014 0.28932 -0.00039 -0.35349 -2.60817 -0.00241 -0.00032 1.22395 0.00241 -3.03047 0.54890 -0.00078 -0.00017 0.37139 0.00988 -0.23605 0.05593 -0.00004 -0.03555 0.00001 0.01366 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S 1.13105 0.86125 1.03275 0.91363 1.31695 1.19267 1.39523 0.45346 0.38264 0.47228 1.13105 0.86125 1.03274 0.91364 1.31711 1.19273 1.39499 0.45357 0.38270 0.47217 1.13119 0.86114 1.04183 0.93838 1.32871 1.14513 1.36856 0.47652 0.38845 0.47896 1.13119 0.86114 1.04183 0.93838 1.32853 1.14519 1.36868 0.47646 0.38847 0.47904 1.16101 0.82879 1.00894 0.88313 0.80684 0.63568 1.07222 0.08443 0.07102 0.28320 1.17481 0.81396 0.82943 0.39088 0.74943 0.65265 0.96413 0.03664 0.05135 0.13823 0.50436 0.23721 Mulliken charges: 1 1 2 3 4 5 6 7 F F F F N C H -0.151907 -0.151950 -0.158886 -0.158908 0.164740 0.198484 0.258427 0.00000 2.12710894e-01 3.55455298e-04 7.21440903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5407 0.0009 1.8337 1.9118 -35.0448 -34.8874 -29.5712 0.0008 1.0419 0.0042 -1.8770 -1.7196 3.5966 0.0008 1.0419 0.0042 -3.2423 -0.0375 2.3730 -1.7835 -0.0120 0.0625 1.0099 -0.0074 -0.8058 0.0034 -276.0228 -178.0909 -38.5233 -0.0119 0.5273 -0.0219 0.0312 0.3181 0.0346 -80.2826 -50.9866 -35.9108 0.0148 -0.8960 -0.0028 0 -492.2400672 9.907E-9 6.887E-4 -1.3954819,-1.2785102,2.6739921,0.0006069,0.7746236,0.0031557 C01[X(C1H1F4N1)] 0.2127109 0.0003555 0.7214409 @ -0.000620984 0.001003470 0.000384611 -0.000624944 -0.001022462 0.000400237 0.000421759 0.000402895 -0.000270602 0.000423776 -0.000411482 -0.000280667 -0.001339263 0.000004629 0.000283412 0.001937373 0.000023821 -0.000559158 -0.000197717 -0.000000870 0.000042166 102.01101279999999 AuxInfo=1/0/N:6,1,2,3,4,5/E:(2,3)(4,5)/rA:7FFFFNCH/rB:;;;s3s4;s1s2s5;s6;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000141139 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CHF4N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.01101279999999 0 1 AuxInfo=1/0/N:6,1,2,3,4,5/E:(2,3)(4,5)/rA:7FFFFNCH/rB:;;;s3s4;s1s2s5;s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25684.inp" -scrdir="/scratch/" chk=000141139-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 000141139 1 2 3 4 5 6 7 19 19 19 19 14 12 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 1.0078250 1 1 1 1 2 0 1 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| 0.001949 0.000691 0.004516 0.002010 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.008188e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 257.9618124166 62 148 62 25 25 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 102.01101279999999 AuxInfo=1/0/N:6,1,2,3,4,5/E:(2,3)(4,5)/rA:7FFFFNCH/rB:;;;s3s4;s1s2s5;s6;/rC:;;;;;;; 0.000000 2.285170 0.000000 2.733952 3.573931 0.000000 3.573904 2.734125 2.318392 0.000000 2.357363 2.357199 1.490976 1.491030 0.000000 1.404725 1.404789 2.336921 2.336816 1.548447 0.000000 2.077924 2.077965 2.539604 2.539015 2.228498 1.102908 0.000000 CHF4N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 102.01101279999999 AuxInfo=1/0/N:6,1,2,3,4,5/E:(2,3)(4,5)/rA:7FFFFNCH/rB:;;;s3s4;s1s2s5;s6;/rC:;;;;;;; 4.6722672 3.1545792 1.9946743 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= 741 NPrTT= 4045 LenC2= 716 LenP2D= 2875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 62 RedAO= T EigKep= 9.03D-03 NBF= 62 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 62 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= 62 62 62 62 62 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -492.111045448152 -491.977448673234 0.133596774919 -492.138275782311 -0.160827109078 -492.238704675544 -0.100428893233 -492.239719050015 -0.001014374471 -492.240003446831 -0.000284396816 -492.240039304051 -0.000035857220 -492.240039316661 -0.000000012610 -492.240069717418 -0.000030400757 -492.240069652015 0.000000065403 -492.240069757614 -0.000000105599 -492.240069765837 -0.000000008223 -492.240069767623 -0.000000001786 -492.240069767653 -0.000000000030 -492.240069767657 -0.000000000004 -492.240069768 15 4.902890359575e+02 -1.685408670792e+03 4.449177526503e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2820765. IVT= 30940 IEndB= 30940 NGot= 939524096 MDV= 937585076 LenX= 937585076 LenY= 937580791 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= 1953 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 939523960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2790506. 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.85D-15 4.17D-09 XBig12= 5.10D+01 3.00D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.85D-15 4.17D-09 XBig12= 3.02D+01 1.10D+00. 21 vectors produced by pass 2 Test12= 3.85D-15 4.17D-09 XBig12= 2.74D-01 1.54D-01. 21 vectors produced by pass 3 Test12= 3.85D-15 4.17D-09 XBig12= 1.06D-03 1.45D-02. 21 vectors produced by pass 4 Test12= 3.85D-15 4.17D-09 XBig12= 4.75D-07 1.89D-04. 5 vectors produced by pass 5 Test12= 3.85D-15 4.17D-09 XBig12= 5.64D-11 1.63D-06. 3 vectors produced by pass 6 Test12= 3.85D-15 4.17D-09 XBig12= 3.85D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 113 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 24.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 26.683 0.000 29.827 0.947 -0.001 16.816 43.845 0.001 67.065 5.097 -0.004 26.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT56.400S 2017-07-14T23:07:42.000+02:00 -24.33671 -24.33669 -24.33570 -24.33569 -14.21492 -10.14170 -1.20559 -1.17447 -1.14628 -1.11318 -0.82946 -0.65854 -0.55998 -0.54914 -0.53838 -0.50990 -0.44390 -0.41236 -0.40096 -0.39317 -0.39050 -0.37940 -0.37215 -0.36780 -0.29904 -0.13183 -0.11999 0.00800 0.02565 0.03772 0.10392 0.23566 0.26169 0.26474 0.40300 0.43198 0.47387 0.52164 0.67387 0.74289 0.75019 0.78969 0.81139 0.81365 0.85007 0.91113 0.94039 0.96500 0.99193 1.00514 1.08355 1.22400 1.55500 1.77545 1.81995 1.94826 22.26691 31.27210 52.76978 52.85588 52.87191 52.93086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 F F F F N C H -0.151910 -0.151953 -0.158886 -0.158909 0.164741 0.198489 0.258429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 F F F F N C -0.151910 -0.151953 -0.158886 -0.158909 0.164741 0.456918 0.00000 -1.95483943e-01 4.37457184e-05 7.26297965e-01 2.66834312e+01 4.24917056e-04 2.98272105e+01 9.46872071e-01 -1.27907021e-03 1.68158425e+01 -0.0005 -0.0003 0.0006 5.5072 11.3174 21.9370 85.5698 202.1353 314.9565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.5611 202.1336 314.9563 390.3584 426.3281 441.9770 544.6986 801.8063 883.0173 938.6344 1027.7529 1034.9026 1251.5133 1281.3603 3101.0743 13.5297 18.4701 17.4581 6.4469 13.7452 16.6796 13.4501 14.3469 13.6904 8.3816 7.0512 6.8885 1.2392 1.1721 1.0897 0.0584 0.4446 1.0203 0.5788 1.4719 1.9197 2.3512 5.4343 6.2893 4.3508 4.3882 4.3469 1.1436 1.1338 6.1741 0.7328 3.1705 0.7002 29.1690 2.0176 5.0677 8.2569 77.3823 51.1928 22.1794 99.5455 208.3890 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0.17 -0.49 0.00 -0.59 -0.18 0.00 0.27 0.23 0.00 0.19 0.06 -0.05 -0.01 0.06 0.05 -0.01 -0.08 -0.07 -0.02 -0.08 0.07 -0.02 0.44 0.00 -0.24 -0.42 0.00 0.36 -0.50 0.00 0.39 0.13 -0.18 0.12 0.14 0.18 0.12 0.03 0.03 0.00 0.03 -0.03 0.00 -0.08 0.00 0.07 -0.39 -0.01 -0.42 -0.61 -0.01 -0.41 -0.12 0.19 -0.09 0.11 0.19 0.08 0.03 0.03 0.01 -0.03 0.03 -0.01 0.00 -0.05 0.00 0.00 -0.58 0.00 0.01 -0.73 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 -0.13 0.00 0.01 0.98 0.00 -0.16 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 -0.16 0.00 -0.98 298.150 1.00000 1 2 3 4 5 6 7 9 9 9 9 7 6 1 18.99840 18.99840 18.99840 18.99840 14.00307 12.00000 1.00783 103.00451 386.26669 572.10205 904.77991 0.99997 0.0 -0.00788 0.0 1.0 -1.0E-5 0.00788 1.0E-5 0.99997 asymmetric 1 0.22423 0.15140 0.09573 4.67227 3.15458 1.99467 76118.8 123.10 290.82 453.15 561.64 613.39 635.91 783.70 1153.62 1270.46 1350.48 1478.71 1488.99 1800.65 1843.59 4461.75 0.028992 0.034887 0.035831 -0.001114 -492.211078 -492.205183 -492.204239 -492.241184 21.892 19.477 77.757 0.000 0.000 0.000 0.889 2.981 39.806 0.889 2.981 26.794 20.114 13.515 11.157 1 0.601 1.959 3.759 2 0.639 1.837 2.114 3 0.702 1.645 1.336 4 0.758 1.491 0.999 5 0.788 1.413 0.871 6 0.802 1.379 0.820 7 0.900 1.151 0.555 0.325378e+01 0.512389 1.179818 0.704392e+14 13.847815 31.885772 0.494710e-12 -12.305649 -28.334805 1 0.240483e+01 0.381085 0.877480 2 0.985645e+00 -0.006279 -0.014459 3 0.598641e+00 -0.222833 -0.513093 4 0.459796e+00 -0.337435 -0.776973 5 0.409864e+00 -0.387360 -0.891929 6 0.390515e+00 -0.408362 -0.940288 7 0.289573e+00 -0.538242 -1.239348 0.107097e+02 1.029777 2.371149 1 0.295626e+01 0.470743 1.083925 2 0.160521e+01 0.205533 0.473257 3 0.127998e+01 0.107204 0.246846 4 0.117927e+01 0.071614 0.164898 5 0.114652e+01 0.059382 0.136732 6 0.113443e+01 0.054778 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