Gaussian 16 GINC-KIMIK2142 LMORAN ch3br-cl-ts_6311+Gd_new AM64L-G16RevA.03 10-Feb-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 12 12 C1[X(CH3BrCl)] C1[X(CH3BrCl)] RB3LYP GenECP FTS #p opt=(ts,calcfc,noeigentest,maxstep=4) freq b3lyp/genecp scrf=(smd,solvent=water) empiricaldispersion=gd3 127.3677 -1 1 AuxInfo=1/0/N:1;6;5/CRV:1.3;;/rA:6C3HHHCl0Br0/rB:s1;s1;s1;;;/rC:;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-18338.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt=(ts,calcfc,noeigentest,maxstep=4) freq b3lyp/genecp scrf=(smd,s 1/5=1,8=4,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=1,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=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=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,8=4,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/5=1,8=4,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3br-cl-ts_6311+Gd_new 1 2 3 4 5 6 12 1 1 1 35 79 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 78.9183361 0 1 1 1 3 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.0741 1.0741 1.0741 2.3487 2.5775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 2 2 2 2 3 3 3 4 4 1 1 1 1 1 1 1 1 1 3 4 5 6 4 5 6 5 6 119.9483 119.8683 91.6508 88.3633 119.9427 91.6292 88.3444 91.6084 88.4039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A10 A11 5 5 1 1 6 6 2 2 -1 -2 180.0141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9777 D1 D2 D3 D4 D5 D6 D7 2 2 2 2 2 3 3 1 1 1 1 1 1 1 4 5 6 5 6 5 6 3 3 3 4 4 4 4 174.3622 -120.0296 120.0303 119.9485 -119.9472 -120.0219 120.0226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 1949 LenC2= 595 LenP2D= 1676. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 2.65D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 Berny optimization. saddle point Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01839 0.03009 0.03019 0.04319 0.04468 0.04696 0.05325 0.07109 0.07155 0.38554 0.38802 0.38850 1.601282943e-10 0.00000000e+00 Linear search 1 2 0.00012960 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 D7 2.02964 2.02959 2.02968 4.41812 4.87962 2.09263 2.09225 1.60398 1.53769 2.09257 1.60336 1.53733 1.60471 1.53771 3.14167 3.14059 3.02668 -2.09450 2.09455 2.09419 -2.09414 -2.09449 2.09449 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00006 -0.00013 0.00004 -0.00009 0.00021 -0.00004 0.00005 -0.00001 0.00001 -0.00018 0.00001 0.00017 0.00010 -0.00002 -0.00005 0.00004 -0.00009 0.00009 -0.00004 0.00005 0.00001 -0.00000 -0.00001 0.00006 -0.00013 0.00004 -0.00009 0.00021 -0.00004 0.00005 -0.00001 0.00001 -0.00018 0.00001 0.00017 0.00010 -0.00002 -0.00005 0.00004 -0.00009 0.00009 -0.00004 0.00005 2.02964 2.02958 2.02967 4.41818 4.87949 2.09267 2.09215 1.60420 1.53764 2.09263 1.60334 1.53735 1.60453 1.53772 3.14184 3.14069 3.02666 -2.09455 2.09459 2.09410 -2.09405 -2.09453 2.09454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.000365 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.365648e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.074 1.074 1.0741 2.338 2.5822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 2 2 2 2 3 3 3 4 4 1 1 1 1 1 1 1 1 1 3 4 5 6 4 5 6 5 6 119.8991 119.877 91.9015 88.1031 119.8957 91.8655 88.0826 91.9429 88.1044 -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 A10 5 1 6 2 -1 180.0046 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 2 2 2 2 2 3 1 1 1 1 1 1 4 5 6 5 6 5 3 3 3 4 4 4 173.4158 -120.0063 120.009 119.9885 -119.9855 -120.0052 -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 (5D, 7F) 2 3 4 1 5 6-311+g* 6 S 2 1.00 1.1590000000e+00 7.1070000000e-01 -3.0378769000e+00 3.3703735000e+00 S 1 1.00 1.9050000000e-01 1.0000000000e+00 P 2 1.00 2.6910000000e+00 4.4460000000e-01 -1.1898000000e-01 1.0424471000e+00 P 1 1.00 1.3770000000e-01 1.0000000000e+00 P 1 1.00 3.7600000000e-02 1.0000000000e+00 D 1 1.00 4.3400000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 6 6 6 1.00e+00 60 F Grimme-D3 -0.0041098828 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0 0 0 0 0 0 127.3677 AuxInfo=1/0/N:1;6;5/CRV:1.3;;/rA:6C3HHHCl0Br0/rB:s1;s1;s1;;;/rC:;;;;;; 0.000000 1.074145 0.000000 1.074092 1.859943 0.000000 1.074126 1.859222 1.859874 0.000000 2.348706 2.610664 2.610277 2.609941 0.000000 2.577455 2.763858 2.763508 2.764560 4.926162 0.000000 CH3BrCl(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 127.3677 AuxInfo=1/0/N:1;6;5/CRV:1.3;;/rA:6C3HHHCl0Br0/rB:s1;s1;s1;;;/rC:;;;;;; 144.9957340 0.8358141 0.8358117 -101.47070 -10.22039 -9.38410 -7.14497 -7.14097 -7.14097 -0.74399 -0.69049 -0.64531 -0.43764 -0.43751 -0.31235 -0.26218 -0.26217 -0.22798 -0.22684 -0.22684 -0.03936 0.01568 0.04729 0.05516 0.05516 0.05617 0.08019 0.08019 0.10753 0.10753 0.12171 0.15990 0.16000 0.19073 0.21591 0.41273 0.41283 0.44529 0.49158 0.49235 0.49236 0.59500 0.59517 0.60356 0.66988 0.66990 0.67510 0.67511 0.68681 0.68683 0.71570 0.78172 0.94042 0.94188 0.94189 0.94723 0.94725 0.99803 1.19502 1.30485 1.30491 1.54257 1.61267 1.61275 2.30158 2.30768 2.30768 2.37944 2.37976 2.59239 2.80062 3.10314 3.10327 9.70566 19.11495 23.39980 25.85507 25.85508 25.99937 215.68077 1-A. Mulliken charges: 1 1 2 3 4 5 6 C H H H Cl Br -0.775809 0.327637 0.327600 0.327562 -0.565461 -0.641530 -1.00000 3.1554 -0.0026 -0.0003 3.1554 -85.3209 -40.7765 -40.7805 0.0036 -0.0011 0.0001 -29.6949 14.8495 14.8455 0.0036 -0.0011 0.0001 157.5368 1.2428 0.1646 20.7160 -0.0060 0.0017 20.7186 -1.2472 -0.1651 0.0004 -1732.7358 -71.8903 -71.8910 0.0251 -0.0089 -1.0058 0.0004 -0.1364 -0.0002 -246.5895 -246.5908 -23.9608 -0.0008 0.1340 1.0202 0 0 0 0 0 0 127.3677 AuxInfo=1/0/N:1;6;5/CRV:1.3;;/rA:6C3HHHCl0Br0/rB:s1;s1;s1;;;/rC:;;;;;; 0.000000 1.074038 0.000000 1.074010 1.859318 0.000000 1.074063 1.859156 1.859308 0.000000 2.337966 2.605049 2.604432 2.605757 0.000000 2.582185 2.763626 2.763258 2.763659 4.920150 0.000000 CH3BrCl(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 127.3677 AuxInfo=1/0/N:1;6;5/CRV:1.3;;/rA:6C3HHHCl0Br0/rB:s1;s1;s1;;;/rC:;;;;;; 145.0604856 0.8375834 0.8375828 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 6 MxSgA2= 6. Grimme-D3 -0.0040968516 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 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. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 1949 LenC2= 595 LenP2D= 1678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 2.61D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -513.419500041916 -513.444625523267 -0.025125481352 -513.479300408339 -0.034674885072 -513.482260301548 -0.002959893209 -513.482784130803 -0.000523829255 -513.482790962536 -0.000006831733 -513.482793386784 -0.000002424248 -513.482793573372 -0.000000186588 -513.482793576459 -0.000000003087 -513.482793576548 -0.000000000089 -513.482793576552 -0.000000000004 -513.482793577 11 5.031905964882e+02 -1.356116000165e+03 2.709760652924e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2092626773 LenY= 2092619932 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. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. 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. 1810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15328958. 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 15 vectors produced by pass 0 Test12= 4.86D-15 4.76D-09 XBig12= 1.72D-01 3.32D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 4.86D-15 4.76D-09 XBig12= 3.16D-02 6.21D-02. 15 vectors produced by pass 2 Test12= 4.86D-15 4.76D-09 XBig12= 1.56D-03 1.02D-02. 15 vectors produced by pass 3 Test12= 4.86D-15 4.76D-09 XBig12= 4.65D-05 2.29D-03. 15 vectors produced by pass 4 Test12= 4.86D-15 4.76D-09 XBig12= 1.87D-07 1.01D-04. 10 vectors produced by pass 5 Test12= 4.86D-15 4.76D-09 XBig12= 4.02D-10 5.33D-06. 6 vectors produced by pass 6 Test12= 4.86D-15 4.76D-09 XBig12= 7.11D-13 1.94D-07. 1 vectors produced by pass 7 Test12= 4.86D-15 4.76D-09 XBig12= 1.32D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 92 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 206.217 0.003 53.974 -0.004 -0.000 53.973 1.24141205e+00 -1.01423257e-03 -1.07392965e-04 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 6 1 1 1 17 35 0.001005032 -0.000024876 -0.000093396 -0.000079709 -0.000013701 0.000078928 -0.000106948 -0.000010808 -0.000055478 -0.000000365 0.000026545 0.000052220 -0.000160579 0.000019743 -0.000007947 -0.000657431 0.000003097 0.000025673 0.001005032 0.000289577 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -513.482766115032 -513.482786023674 -0.000019908642 -513.482786222239 -0.000000198566 -513.482788369328 -0.000002147089 -513.482788394848 -0.000000025521 -513.482788396794 -0.000000001946 -513.482788397229 -0.000000000435 -513.482788397297 -0.000000000068 -513.482788397300 -0.000000000003 -513.482788397 9 5.031930454304e+02 -1.356355558570e+03 2.710855253193e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2092626773 LenY= 2092619932 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. (Enter /mnt/data/applications/G16/g16/l716.exe) PT500.800S 2020-02-10T17:32:51.000+01:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 C Cl Br 0.206990 -0.565461 -0.641530 -1.00000 -101.47170 -10.22012 -9.38509 -7.14603 -7.14194 -7.14194 -0.74516 -0.68999 -0.64470 -0.43750 -0.43747 -0.31323 -0.26283 -0.26282 -0.22727 -0.22610 -0.22610 -0.03854 0.01566 0.04739 0.05518 0.05518 0.05626 0.08026 0.08026 0.10759 0.10759 0.12180 0.15998 0.15999 0.19106 0.21589 0.41287 0.41294 0.44433 0.49157 0.49212 0.49214 0.59525 0.59531 0.60500 0.67063 0.67064 0.67571 0.67571 0.68722 0.68723 0.71668 0.78225 0.94015 0.94108 0.94108 0.94647 0.94649 0.99862 1.19320 1.30534 1.30534 1.54411 1.61303 1.61305 2.30131 2.30683 2.30684 2.37991 2.37999 2.59257 2.80351 3.10356 3.10358 9.70583 19.11401 23.40050 25.85420 25.85421 26.00314 215.68119 1-A. Mulliken charges: 1 1 2 3 4 5 6 C H H H Cl Br -0.778990 0.327509 0.327511 0.327448 -0.555526 -0.647952 -1.00000 1.17237260e+00 -1.37605938e-03 4.61724524e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9799 -0.0035 0.0012 2.9799 -85.0024 -40.7849 -40.7864 0.0035 -0.0009 0.0001 -29.4779 14.7397 14.7382 0.0035 -0.0009 0.0001 155.0249 1.2497 0.0650 20.5301 -0.0046 0.0002 20.5320 -1.2547 -0.0641 -0.0003 -1723.3302 -71.9763 -71.9742 0.0242 -0.0065 -1.0103 0.0009 -0.0578 -0.0015 -245.9471 -245.9490 -23.9885 0.0004 0.0509 1.0287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -513.4827884 1.593E-9 1.164E-5 -21.9160574,10.9574913,10.9585661,0.018188,0.008652,0.0001305 C01 [X(C1H3Br1Cl1)] 1.1723718 -0.0013241 -0.0014837 -0.000007825 0.000005456 0.000006426 0.000018302 -0.000004733 -0.000004777 -0.000011093 0.000000471 0.000000255 0.000002621 0.000005558 -0.000005022 0.000000656 -0.000014027 -0.000025619 -0.000002662 0.000007276 0.000028737 127.3677 AuxInfo=1/0/N:1;6;5/CRV:1.3;;/rA:6C3HHHCl0Br0/rB:s1;s1;s1;;;/rC:;;;;;; Gaussian 16 GINC-KIMIK2142 LMORAN ch3br-cl-ts_6311+Gd_new AM64L-G16RevA.03 12 C1[X(CH3BrCl)] RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 127.3677 AuxInfo=1/0/N:1;6;5/CRV:1.3;;/rA:6C3HHHCl0Br0/rB:s1;s1;s1;;;/rC:;;;;;; ch3br-cl-ts_6311+Gd_new Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 12 1 1 1 35 79 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 78.9183361 0 1 1 1 3 3 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 1435.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-18339.chk" Berny optimization. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.074 1.074 1.0741 2.338 2.5822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 2 2 2 2 3 3 3 4 4 1 1 1 1 1 1 1 1 1 3 4 5 6 4 5 6 5 6 119.8991 119.877 91.9015 88.1031 119.8957 91.8655 88.0826 91.9429 88.1044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A10 A11 5 5 1 1 6 6 2 2 -1 -2 180.0046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9427 D1 D2 D3 D4 D5 D6 D7 2 2 2 2 2 3 3 1 1 1 1 1 1 1 4 5 6 5 6 5 6 3 3 3 4 4 4 4 173.4158 -120.0063 120.009 119.9885 -119.9855 -120.0052 120.0055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01840 0.03004 0.03008 0.04248 0.04463 0.04710 0.05406 0.07167 0.07229 0.38565 0.38809 0.38861 R4 R5 D1 A6 A7 1 0.60259 -0.57395 0.45155 -0.13188 0.13149 A9 A4 A8 A3 A2 Angle between quadratic step and forces= 25.13 degrees. 1 2 0.00012836 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 D7 2.02964 2.02959 2.02968 4.41812 4.87962 2.09263 2.09225 1.60398 1.53769 2.09257 1.60336 1.53733 1.60471 1.53771 3.14167 3.14059 3.02668 -2.09450 2.09455 2.09419 -2.09414 -2.09449 2.09449 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00005 -0.00012 0.00004 -0.00010 0.00021 -0.00004 0.00005 -0.00001 0.00001 -0.00017 0.00001 0.00017 0.00010 -0.00003 -0.00005 0.00004 -0.00009 0.00009 -0.00004 0.00005 0.00001 -0.00000 -0.00001 0.00005 -0.00012 0.00004 -0.00010 0.00021 -0.00004 0.00005 -0.00001 0.00001 -0.00017 0.00001 0.00017 0.00010 -0.00003 -0.00005 0.00004 -0.00009 0.00009 -0.00004 0.00005 2.02964 2.02958 2.02967 4.41817 4.87950 2.09267 2.09215 1.60420 1.53764 2.09263 1.60334 1.53734 1.60453 1.53772 3.14184 3.14069 3.02665 -2.09456 2.09459 2.09410 -2.09405 -2.09453 2.09454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.000362 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.333791e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 1 1 1 2 3 4 5 6 1.074 1.074 1.0741 2.338 2.5822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 2 2 2 2 3 3 3 4 4 1 1 1 1 1 1 1 1 1 3 4 5 6 4 5 6 5 6 119.8991 119.877 91.9015 88.1031 119.8957 91.8655 88.0826 91.9429 88.1044 -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 A10 5 1 6 2 -1 180.0046 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 2 2 2 2 2 3 1 1 1 1 1 1 4 5 6 5 6 5 3 3 3 4 4 4 173.4158 -120.0063 120.009 119.9885 -119.9855 -120.0052 -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 Grimme-D3 -0.0040968516 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.074038 0.000000 1.074010 1.859318 0.000000 1.074063 1.859156 1.859308 0.000000 2.337966 2.605049 2.604432 2.605757 0.000000 2.582185 2.763626 2.763258 2.763659 4.920150 0.000000 CH3BrCl(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 127.3677 AuxInfo=1/0/N:1;6;5/CRV:1.3;;/rA:6C3HHHCl0Br0/rB:s1;s1;s1;;;/rC:;;;;;; 145.0604856 0.8375834 0.8375828 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. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 1949 LenC2= 595 LenP2D= 1678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 77 RedAO= T EigKep= 2.61D-03 NBF= 77 NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 77 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 80 80 80 80 80 MxSgAt= 6 MxSgA2= 6. 1 Closed 1 1 1 -513.482788397297 -513.482788397 1 5.031930451514e+02 -1.356355557504e+03 2.710855245316e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2092626773 LenY= 2092619932 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. Using compressed storage, NAtomX= 6. Will process 7 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 1810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15328958. 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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. 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= 4.86D-15 4.76D-09 XBig12= 2.46D+02 1.51D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.86D-15 4.76D-09 XBig12= 5.77D+01 3.34D+00. 18 vectors produced by pass 2 Test12= 4.86D-15 4.76D-09 XBig12= 2.33D+00 4.66D-01. 18 vectors produced by pass 3 Test12= 4.86D-15 4.76D-09 XBig12= 1.14D-02 4.38D-02. 18 vectors produced by pass 4 Test12= 4.86D-15 4.76D-09 XBig12= 2.65D-05 1.94D-03. 13 vectors produced by pass 5 Test12= 4.86D-15 4.76D-09 XBig12= 8.18D-08 7.63D-05. 5 vectors produced by pass 6 Test12= 4.86D-15 4.76D-09 XBig12= 9.19D-11 1.65D-06. 1 vectors produced by pass 7 Test12= 4.86D-15 4.76D-09 XBig12= 5.90D-14 6.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 109 with 21 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.021 0.000 51.956 0.001 -0.000 51.946 205.431 0.001 54.029 0.000 -0.000 54.030 (Enter /mnt/data/applications/G16/g16/l716.exe) PT340.300S 2020-02-10T17:33:21.000+01:00 -101.47170 -10.22012 -9.38509 -7.14603 -7.14194 -7.14194 -0.74516 -0.68999 -0.64470 -0.43750 -0.43747 -0.31323 -0.26283 -0.26282 -0.22727 -0.22610 -0.22610 -0.03854 0.01566 0.04739 0.05518 0.05518 0.05626 0.08026 0.08026 0.10759 0.10759 0.12180 0.15998 0.15999 0.19106 0.21589 0.41287 0.41294 0.44433 0.49157 0.49212 0.49214 0.59525 0.59531 0.60500 0.67063 0.67064 0.67571 0.67571 0.68722 0.68723 0.71668 0.78225 0.94015 0.94108 0.94108 0.94647 0.94649 0.99862 1.19320 1.30534 1.30534 1.54411 1.61303 1.61305 2.30131 2.30683 2.30684 2.37991 2.37999 2.59257 2.80351 3.10356 3.10358 9.70583 19.11401 23.40050 25.85420 25.85421 26.00314 215.68119 1-A. Mulliken charges: 1 1 2 3 4 5 6 C H H H Cl Br -0.778990 0.327509 0.327511 0.327448 -0.555526 -0.647952 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 C Cl Br 0.203478 -0.555526 -0.647952 -1.00000 1.17237254e+00 -1.37606144e-03 4.61719890e-04 1.92020862e+02 3.48958497e-04 5.19563839e+01 1.49477604e-03 -4.10111910e-04 5.19456738e+01 -395.6308 -11.6705 -0.0031 -0.0026 -0.0021 12.9308 20.1277 164.0373 168.8760 1 2 3 4 5 6 7 8 9 10 11 12 A|A|A|A|A|A|A|A|A|A|A|A -395.6307 164.0372 168.8070 173.3736 950.3384 950.9168 1072.0647 1391.3195 1392.6075 3179.9529 3381.0168 3383.0068 12.4037 33.5212 4.1598 4.1567 1.0129 1.0134 1.0413 1.1032 1.1031 1.0080 1.1240 1.1237 1.1439 0.5314 0.0698 0.0736 0.5390 0.5399 0.7051 1.2582 1.2604 6.0056 7.5700 7.5772 1863.4709 5.7294 17.5082 17.5179 0.0503 0.1102 265.3563 9.3627 9.4909 0.8784 8.0369 8.0433 0.95 -0.00 0.00 0.14 -0.01 -0.02 0.13 0.02 -0.00 0.14 -0.01 0.02 -0.17 0.00 -0.00 -0.07 -0.00 0.00 0.21 0.05 0.02 0.26 0.05 0.03 0.25 0.04 0.02 0.25 0.05 0.02 0.78 -0.01 -0.01 -0.39 -0.00 -0.00 -0.00 0.04 0.48 0.05 0.04 0.49 -0.01 0.04 0.50 -0.05 0.04 0.49 -0.01 -0.01 -0.11 0.00 -0.00 -0.04 -0.00 0.48 -0.04 0.03 0.50 -0.04 -0.07 0.49 -0.04 0.03 0.50 -0.04 -0.01 -0.11 0.01 0.00 -0.04 0.00 -0.00 -0.00 0.01 -0.55 0.01 -0.01 -0.24 0.00 -0.02 0.80 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.60 -0.02 -0.00 0.78 -0.01 -0.00 -0.18 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.04 -0.00 0.00 0.58 0.01 0.01 0.58 -0.02 -0.00 0.57 0.01 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.05 -0.08 -0.03 -0.03 -0.08 0.01 -0.03 0.69 0.01 0.64 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.05 -0.00 0.69 -0.41 0.02 -0.08 -0.42 -0.03 0.30 0.25 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.30 -0.50 0.02 0.57 -0.01 0.02 -0.28 0.51 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.10 -0.02 0.34 0.56 -0.00 -0.10 -0.01 0.02 -0.36 0.65 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.01 -0.01 0.24 0.42 0.03 0.81 -0.01 -0.01 0.15 -0.28 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 1 1 17 35 298.150 1.00000 1 2 3 4 5 6 6 1 1 1 17 35 12.00000 1.00783 1.00783 1.00783 34.96885 78.91834 128.91066 12.44130 2154.70027 2154.70172 1.0 0.0 -0.0 -0.0 0.99997 0.00806 0.0 -0.00806 0.99997 asymmetric 1 6.96181 0.04020 0.04020 145.06049 0.83758 0.83758 96942.0 236.01 242.88 249.45 1367.33 1368.16 1542.46 2001.80 2003.65 4575.24 4864.53 4867.39 0.036923 0.041722 0.042666 0.007639 -513.445865 -513.441066 -513.440122 -513.475149 26.181 12.996 73.721 0.000 0.000 0.000 0.889 2.981 40.475 0.889 2.981 25.560 24.404 7.034 7.685 1 0.623 1.887 2.503 2 0.625 1.881 2.449 3 0.627 1.875 2.399 0.306266e-03 -3.513902 -8.091057 0.294855e+14 13.469608 31.014918 0.618794e-16 -16.208454 -37.321345 1 0.123089e+01 0.090219 0.207736 2 0.119429e+01 0.077108 0.177549 3 0.116109e+01 0.064865 0.149357 0.595738e+01 0.775055 1.784630 1 0.182857e+01 0.262111 0.603532 2 0.179473e+01 0.253999 0.584853 3 0.176417e+01 0.246540 0.567680 0.100000e+01 0.000000 0.000000 0.575290e+08 7.759887 17.867800 0.860331e+05 4.934666 11.362487 ch3br-cl-ts_6311+Gd_new ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9799 -0.0035 0.0012 2.9799 -85.0024 -40.7849 -40.7864 0.0035 -0.0009 0.0001 -29.4779 14.7397 14.7382 0.0035 -0.0009 0.0001 155.0249 1.2497 0.0650 20.5301 -0.0046 0.0002 20.5320 -1.2547 -0.0641 -0.0003 -1723.3302 -71.9763 -71.9742 0.0242 -0.0065 -1.0103 0.0009 -0.0578 -0.0015 -245.9472 -245.9490 -23.9885 0.0004 0.0509 1.0287 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -513.4827884 4.833E-10 1.164E-5 0.0369233 0.0417223 -21.9160564,10.9574908,10.9585656,0.018188,0.008652,0.0001305 C01 [X(C1H3Br1Cl1)] 1.1723718 -0.0013241 -0.0014837 4.5780761 -0.0024449 -0.0011075 -0.0024138 0.0657822 -0.0006068 -0.001086 -0.0000711 0.0633668 -0.254226 -0.0043758 0.0050722 0.0005504 0.091376 0.0069202 0.000562 0.0060913 0.0948187 -0.2540522 -0.0019142 -0.0095541 -0.0000182 0.0991566 -0.0026578 0.0001367 -0.0030565 0.0858297 -0.2539149 0.0058271 0.0024489 -0.0001812 0.0873138 -0.0036506 0.00046 -0.0032908 0.0991418 -2.6422338 0.0015371 0.0017787 0.0017032 -0.6566764 -0.0002268 0.0001302 -0.0000797 -0.6575712 -2.1736492 0.0013706 0.0013618 0.0003597 -0.6869522 0.0002218 -0.0002029 0.0004067 -0.6855857 192.0208178|-0.0740868|51.9462563|-0.0257749|0.0023995|51.9558452 -0.000007831 0.000005456 0.000006426 0.000018303 -0.000004732 -0.000004778 -0.000011091 0.000000471 0.000000256 0.000002622 0.000005557 -0.000005022 0.000000658 -0.000014027 -0.000025619 -0.000002660 0.000007275 0.000028737 127.3677 AuxInfo=1/0/N:1;6;5/CRV:1.3;;/rA:6C3HHHCl0Br0/rB:s1;s1;s1;;;/rC:;;;;;;