Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pop=full pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------- PtCl3(NH3)-1 optimisation ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Pt 0.74303 0.2322 0. Cl 0.74303 2.5122 0. Cl 3.02303 0.2322 0. Cl 0.74303 -2.0478 0. N -1.24697 0.2322 0. H -1.5803 -0.23762 -0.81741 H -1.5803 -0.24079 0.81558 H -1.5803 1.17501 0.00183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.28 estimate D2E/DX2 ! ! R2 R(1,3) 2.28 estimate D2E/DX2 ! ! R3 R(1,4) 2.28 estimate D2E/DX2 ! ! R4 R(1,5) 1.99 estimate D2E/DX2 ! ! R5 R(5,6) 1.0 estimate D2E/DX2 ! ! R6 R(5,7) 1.0 estimate D2E/DX2 ! ! R7 R(5,8) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A4 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A5 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A6 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 L(2,1,4,5,-1) 180.0 estimate D2E/DX2 ! ! A12 L(3,1,5,4,-1) 180.0 estimate D2E/DX2 ! ! A13 L(2,1,4,5,-2) 180.0 estimate D2E/DX2 ! ! A14 L(3,1,5,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 119.8889 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -120.1111 estimate D2E/DX2 ! ! D3 D(2,1,5,8) -0.1111 estimate D2E/DX2 ! ! D4 D(4,1,5,6) -60.1111 estimate D2E/DX2 ! ! D5 D(4,1,5,7) 59.8889 estimate D2E/DX2 ! ! D6 D(4,1,5,8) 179.8889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 37 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.743034 0.232198 0.000000 2 17 0 0.743034 2.512198 0.000000 3 17 0 3.023034 0.232198 0.000000 4 17 0 0.743034 -2.047802 0.000000 5 7 0 -1.246966 0.232198 0.000000 6 1 0 -1.580299 -0.237622 -0.817409 7 1 0 -1.580299 -0.240789 0.815581 8 1 0 -1.580299 1.175005 0.001828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.280000 0.000000 3 Cl 2.280000 3.224407 0.000000 4 Cl 2.280000 4.560000 3.224407 0.000000 5 N 1.990000 3.026301 4.270000 3.026301 0.000000 6 H 2.507343 3.691551 4.698890 3.056597 1.000000 7 H 2.507343 3.693506 4.698890 3.054234 1.000000 8 H 2.507343 2.680665 4.698890 3.972955 1.000000 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 1.632993 1.632993 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000000 0.128489 0.000000 2 17 0 -2.280000 0.128489 0.000000 3 17 0 0.000000 -2.151511 0.000000 4 17 0 2.280000 0.128489 0.000000 5 7 0 0.000000 2.118489 0.000000 6 1 0 0.469820 2.451823 0.817409 7 1 0 0.472987 2.451823 -0.815581 8 1 0 -0.942807 2.451823 -0.001828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0332639 1.3798680 0.8256212 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 78 18 G and up 1 728.9394056 -0.16192680 0.00000000 2 320.6567800 -1320.28738520 0.00000000 2 52.8680174 -298.31781350 0.00000000 2 12.0280128 -87.58370650 0.00000000 2 3.5238913 -8.14932740 0.00000000 S - G 0 409.4437358 2.73342180 0.00000000 1 274.5419231 59.70243290 0.00000000 2 127.5658570 891.45895500 0.00000000 2 32.9036631 368.44676560 0.00000000 2 5.0593880 238.02630900 0.00000000 2 4.1506556 -107.05564540 0.00000000 P - G 0 466.1728892 1.88785680 0.00000000 1 120.7888259 76.01386290 0.00000000 2 36.4118791 343.55111160 0.00000000 2 5.6985408 119.49117860 0.00000000 D - G 0 249.5650763 2.93436780 0.00000000 1 126.6678585 59.33065710 0.00000000 2 63.1430586 452.44451940 0.00000000 2 17.9059470 210.47694790 0.00000000 2 4.2239373 58.62541120 0.00000000 F - G 0 121.8158799 3.95342530 0.00000000 1 60.8757030 53.85551820 0.00000000 2 31.4767147 247.43051330 0.00000000 2 9.8811751 127.81879760 0.00000000 2 2.7319874 15.37720460 0.00000000 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1614000000D+01 -0.3170893258D+00 0.5167000000D+00 -0.9989300976D+00 0.2651000000D+00 0.1891068720D+01 S 3 1.00 0.000000000000 0.2547000000D+01 -0.1473918279D+01 0.1614000000D+01 0.1911572361D+01 0.5167000000D+00 0.3922319741D+00 S 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2911000000D+01 -0.5247437995D+00 0.1836000000D+01 0.9671883990D+00 0.5982000000D+00 0.5438631994D+00 P 2 1.00 0.000000000000 0.6048000000D+00 -0.1061438262D+00 0.9960000000D-01 0.1038310256D+01 P 1 1.00 0.000000000000 0.2900000000D-01 0.1000000000D+01 D 2 1.00 0.000000000000 0.1243000000D+01 0.5598149886D+00 0.4271000000D+00 0.5511089887D+00 D 1 1.00 0.000000000000 0.1370000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** There are 111 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 248 primitive gaussians, 111 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 476.9365865160 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 649 LenP2D= 3359. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 105 RedAO= T EigKep= 1.04D-02 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Defaulting to unpruned grid for atomic number 78. ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16478487. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1556.51057223 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0571 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.31707-101.31518-101.29425 -14.27939 -9.24832 Alpha occ. eigenvalues -- -9.24635 -9.22568 -7.00892 -7.00705 -7.00315 Alpha occ. eigenvalues -- -7.00301 -7.00110 -7.00102 -6.98678 -6.98049 Alpha occ. eigenvalues -- -6.97985 -3.77217 -2.00437 -2.00086 -1.95704 Alpha occ. eigenvalues -- -0.82253 -0.61318 -0.59694 -0.58098 -0.42986 Alpha occ. eigenvalues -- -0.42913 -0.32264 -0.24065 -0.19970 -0.17281 Alpha occ. eigenvalues -- -0.16911 -0.15181 -0.14741 -0.12809 -0.12084 Alpha occ. eigenvalues -- -0.08657 -0.08366 -0.07181 -0.06600 -0.05794 Alpha virt. eigenvalues -- 0.11442 0.12688 0.15383 0.16817 0.21661 Alpha virt. eigenvalues -- 0.24201 0.25824 0.27836 0.28460 0.43079 Alpha virt. eigenvalues -- 0.43418 0.52297 0.55191 0.56689 0.56905 Alpha virt. eigenvalues -- 0.59053 0.61861 0.65022 0.65035 0.67561 Alpha virt. eigenvalues -- 0.69329 0.69599 0.69803 0.72500 0.73096 Alpha virt. eigenvalues -- 0.79828 0.85423 0.86684 0.90852 0.91668 Alpha virt. eigenvalues -- 0.95049 0.97245 1.00117 1.06727 1.07636 Alpha virt. eigenvalues -- 1.07850 1.09079 1.09327 1.09827 1.11034 Alpha virt. eigenvalues -- 1.11961 1.12956 1.17516 1.18335 1.22292 Alpha virt. eigenvalues -- 1.25222 1.29990 1.33213 1.48647 1.56895 Alpha virt. eigenvalues -- 1.57587 1.65989 1.94769 2.14003 2.33245 Alpha virt. eigenvalues -- 2.34759 2.46267 2.47755 2.80491 3.06749 Alpha virt. eigenvalues -- 3.06977 3.37769 3.50426 3.51975 4.17118 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.31707-101.31518-101.29425 -14.27939 -9.24832 1 1 Pt 1S 0.00006 0.00009 0.00006 0.00092 -0.00023 2 2S 0.00011 0.00013 0.00010 0.00009 -0.00048 3 3S -0.00187 -0.00211 -0.00178 0.00236 0.00953 4 4PX 0.00015 -0.00014 0.00000 -0.00001 -0.00081 5 4PY 0.00000 0.00000 0.00015 0.00086 0.00002 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00169 -0.00159 0.00001 -0.00041 -0.00887 8 5PY -0.00003 -0.00009 0.00163 0.00540 0.00019 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00029 -0.00038 0.00001 0.00003 -0.00176 11 6PY 0.00001 -0.00006 0.00039 -0.00102 -0.00007 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 -0.00004 -0.00005 -0.00005 -0.00016 0.00023 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 -0.00003 -0.00003 0.00002 -0.00019 0.00007 17 7D-2 0.00000 0.00000 0.00000 0.00002 -0.00002 18 8D 0 0.00050 0.00058 0.00048 -0.00112 -0.00245 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 -0.00031 -0.00024 0.00034 -0.00333 0.00150 22 8D-2 0.00003 0.00003 0.00000 -0.00013 -0.00013 23 2 Cl 1S 0.99647 0.00387 0.00003 0.00000 -0.28566 24 2S 0.01269 0.00005 -0.00001 0.00001 1.02773 25 2PX 0.00006 0.00000 -0.00001 0.00001 0.00341 26 2PY 0.00001 0.00000 0.00001 0.00002 0.00094 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00511 0.00012 -0.00003 0.00003 0.04195 29 3PX -0.00023 0.00003 0.00005 -0.00006 0.00155 30 3PY -0.00001 -0.00001 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0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4PZ 0.36103 72 5D 0 0.00000 0.00080 73 5D+1 0.00000 0.00000 0.00184 74 5D-1 0.00000 0.00000 0.00000 0.00009 75 5D+2 0.00000 0.00000 0.00000 0.00000 0.00205 76 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ -0.00010 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00001 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00118 0.00000 0.00000 0.00000 0.00000 86 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 4D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 88 4D-1 0.00001 0.00000 0.00000 0.00000 0.00000 89 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 92 2S 0.00040 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 7 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 97 2S 0.00041 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5D-2 0.00153 77 5 N 1S 0.00000 2.06855 78 2S 0.00000 -0.02570 0.37750 79 2PX 0.00000 0.00000 0.00000 0.51258 80 2PY 0.00000 0.00000 0.00000 0.00000 0.59443 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00001 -0.04150 0.32226 0.00000 0.00000 83 3PX 0.00002 0.00000 0.00000 0.13915 0.00000 84 3PY 0.00008 0.00000 0.00000 0.00000 0.23414 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S 0.00000 -0.00197 0.02910 0.02237 0.01053 92 2S -0.00003 0.00020 0.00067 0.00693 0.00388 93 3PX 0.00000 -0.00014 0.00112 0.00025 0.00036 94 3PY 0.00000 -0.00007 0.00054 0.00020 0.00122 95 3PZ 0.00000 -0.00043 0.00327 0.00195 0.00109 96 7 H 1S 0.00000 -0.00197 0.02910 0.02267 0.01053 97 2S -0.00003 0.00020 0.00067 0.00702 0.00388 98 3PX 0.00000 -0.00015 0.00113 0.00023 0.00036 99 3PY 0.00000 -0.00007 0.00054 0.00020 0.00122 100 3PZ 0.00000 -0.00043 0.00325 0.00197 0.00109 101 8 H 1S 0.00000 -0.00196 0.02881 0.08902 0.01064 102 2S 0.00000 0.00047 -0.00141 0.02651 0.00437 103 3PX 0.00000 -0.00057 0.00444 0.00330 0.00146 104 3PY 0.00000 -0.00007 0.00051 0.00077 0.00117 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 0.50266 82 3S 0.00000 0.54607 83 3PX 0.00000 0.00000 0.14479 84 3PY 0.00000 0.00000 0.00000 0.36119 85 3PZ 0.13361 0.00000 0.00000 0.00000 0.13462 86 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S 0.06681 0.03655 0.01912 0.01085 0.05569 92 2S 0.02172 -0.01000 0.00946 0.00705 0.02774 93 3PX 0.00200 0.00071 0.00063 0.00011 0.00058 94 3PY 0.00063 0.00062 0.00005 0.00214 0.00019 95 3PZ 0.00078 0.00200 0.00058 0.00035 -0.00007 96 7 H 1S 0.06651 0.03655 0.01938 0.01086 0.05544 97 2S 0.02162 -0.01004 0.00959 0.00706 0.02761 98 3PX 0.00202 0.00072 0.00062 0.00012 0.00059 99 3PY 0.00063 0.00062 0.00005 0.00214 0.00019 100 3PZ 0.00076 0.00199 0.00059 0.00035 -0.00007 101 8 H 1S 0.00000 0.03673 0.07585 0.01135 0.00000 102 2S 0.00000 -0.02347 0.03318 0.00883 0.00000 103 3PX 0.00000 0.00280 0.00017 0.00047 0.00000 104 3PY 0.00000 0.00056 0.00022 0.00205 0.00000 105 3PZ 0.00188 0.00000 0.00000 0.00000 0.00150 86 87 88 89 90 86 4D 0 0.00053 87 4D+1 0.00000 0.00060 88 4D-1 0.00000 0.00000 0.00165 89 4D+2 0.00000 0.00000 0.00000 0.00031 90 4D-2 0.00000 0.00000 0.00000 0.00000 0.00141 91 6 H 1S 0.00078 0.00202 0.00188 -0.00008 0.00060 92 2S 0.00011 0.00025 0.00032 0.00000 0.00010 93 3PX -0.00005 -0.00002 0.00006 -0.00001 0.00001 94 3PY 0.00000 0.00002 -0.00001 -0.00002 0.00000 95 3PZ -0.00001 0.00002 0.00002 -0.00001 0.00005 96 7 H 1S 0.00076 0.00204 0.00187 -0.00008 0.00061 97 2S 0.00011 0.00025 0.00032 0.00000 0.00010 98 3PX -0.00005 -0.00002 0.00006 -0.00001 0.00001 99 3PY 0.00000 0.00002 -0.00001 -0.00002 0.00000 100 3PZ -0.00001 0.00002 0.00002 -0.00001 0.00005 101 8 H 1S 0.00148 0.00000 0.00000 0.00117 0.00238 102 2S 0.00017 0.00000 0.00000 0.00017 0.00036 103 3PX 0.00004 0.00000 0.00000 0.00001 0.00008 104 3PY 0.00001 0.00000 0.00000 -0.00001 -0.00002 105 3PZ 0.00000 -0.00013 0.00006 0.00000 0.00000 91 92 93 94 95 91 6 H 1S 0.20954 92 2S 0.06998 0.08195 93 3PX 0.00000 0.00000 0.00046 94 3PY 0.00000 0.00000 0.00000 0.00040 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 96 7 H 1S -0.00099 -0.00704 0.00000 0.00000 0.00023 97 2S -0.00704 -0.01310 0.00000 0.00000 0.00016 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00023 0.00016 0.00000 0.00000 0.00003 101 8 H 1S -0.00099 -0.00651 0.00023 0.00000 0.00000 102 2S -0.00618 -0.01225 0.00026 0.00000 -0.00010 103 3PX 0.00010 -0.00003 0.00002 0.00000 0.00001 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00012 0.00020 0.00001 0.00000 0.00000 96 97 98 99 100 96 7 H 1S 0.20953 97 2S 0.06996 0.08193 98 3PX 0.00000 0.00000 0.00046 99 3PY 0.00000 0.00000 0.00000 0.00040 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 101 8 H 1S -0.00099 -0.00651 0.00023 0.00000 0.00000 102 2S -0.00618 -0.01223 0.00026 0.00000 -0.00010 103 3PX 0.00010 -0.00003 0.00002 0.00000 0.00001 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00011 0.00020 0.00001 0.00000 0.00000 101 102 103 104 105 101 8 H 1S 0.20665 102 2S 0.06661 0.08792 103 3PX 0.00000 0.00000 0.00092 104 3PY 0.00000 0.00000 0.00000 0.00037 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 Pt 1S 0.28325 2 2S 2.01137 3 3S 0.44545 4 4PX 2.00021 5 4PY 2.00163 6 4PZ 1.99592 7 5PX 0.20803 8 5PY 0.13399 9 5PZ 0.08894 10 6PX 0.03263 11 6PY 0.05296 12 6PZ 0.05098 13 7D 0 1.56899 14 7D+1 1.75518 15 7D-1 1.74319 16 7D+2 0.81574 17 7D-2 1.75801 18 8D 0 0.27738 19 8D+1 0.25324 20 8D-1 0.23964 21 8D+2 0.21325 22 8D-2 0.23947 23 2 Cl 1S 1.99965 24 2S 1.99708 25 2PX 1.98955 26 2PY 1.99176 27 2PZ 1.99187 28 3S 1.39337 29 3PX 1.06995 30 3PY 1.26313 31 3PZ 1.26109 32 4S 0.53509 33 4PX 0.48629 34 4PY 0.68289 35 4PZ 0.69550 36 5D 0 0.00198 37 5D+1 0.00517 38 5D-1 0.00024 39 5D+2 0.00494 40 5D-2 0.00454 41 3 Cl 1S 1.99965 42 2S 1.99704 43 2PX 1.99201 44 2PY 1.98931 45 2PZ 1.99184 46 3S 1.39940 47 3PX 1.28827 48 3PY 1.05070 49 3PZ 1.25890 50 4S 0.50747 51 4PX 0.67558 52 4PY 0.44251 53 4PZ 0.68963 54 5D 0 0.00188 55 5D+1 0.00018 56 5D-1 0.00449 57 5D+2 0.00491 58 5D-2 0.00410 59 4 Cl 1S 1.99965 60 2S 1.99707 61 2PX 1.98952 62 2PY 1.99185 63 2PZ 1.99186 64 3S 1.39362 65 3PX 1.06609 66 3PY 1.26780 67 3PZ 1.25906 68 4S 0.53093 69 4PX 0.47805 70 4PY 0.69287 71 4PZ 0.69698 72 5D 0 0.00199 73 5D+1 0.00514 74 5D-1 0.00021 75 5D+2 0.00493 76 5D-2 0.00462 77 5 N 1S 1.99651 78 2S 0.76846 79 2PX 0.82846 80 2PY 0.90974 81 2PZ 0.81634 82 3S 0.82724 83 3PX 0.43219 84 3PY 0.66008 85 3PZ 0.43954 86 4D 0 0.00455 87 4D+1 0.00527 88 4D-1 0.01056 89 4D+2 0.00241 90 4D-2 0.00965 91 6 H 1S 0.51209 92 2S 0.15429 93 3PX 0.00652 94 3PY 0.00627 95 3PZ 0.01055 96 7 H 1S 0.51208 97 2S 0.15430 98 3PX 0.00655 99 3PY 0.00627 100 3PZ 0.01052 101 8 H 1S 0.50787 102 2S 0.16455 103 3PX 0.01331 104 3PY 0.00599 105 3PZ 0.00421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Pt 17.696993 0.171834 0.247333 0.167126 -0.008945 -0.036297 2 Cl 0.171834 17.236178 -0.017200 -0.006537 -0.032856 -0.000522 3 Cl 0.247333 -0.017200 17.089226 -0.016143 -0.005027 -0.000114 4 Cl 0.167126 -0.006537 -0.016143 17.247280 -0.025115 0.002733 5 N -0.008945 -0.032856 -0.005027 -0.025115 6.770822 0.343387 6 H -0.036297 -0.000522 -0.000114 0.002733 0.343387 0.433021 7 H -0.036280 -0.000517 -0.000114 0.002791 0.343351 -0.027352 8 H -0.032307 0.023704 -0.000106 0.000104 0.325383 -0.025132 7 8 1 Pt -0.036280 -0.032307 2 Cl -0.000517 0.023704 3 Cl -0.000114 -0.000106 4 Cl 0.002791 0.000104 5 N 0.343351 0.325383 6 H -0.027352 -0.025132 7 H 0.432947 -0.025108 8 H -0.025108 0.429385 Mulliken charges: 1 1 Pt -0.169457 2 Cl -0.374085 3 Cl -0.297856 4 Cl -0.372240 5 N -0.711000 6 H 0.310276 7 H 0.310283 8 H 0.304078 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pt -0.169457 2 Cl -0.374085 3 Cl -0.297856 4 Cl -0.372240 5 N 0.213637 Electronic spatial extent (au): = 1279.7129 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0096 Y= 8.1432 Z= 0.0002 Tot= 8.1432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.6173 YY= -70.8038 ZZ= -73.4609 XY= 0.1180 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6566 YY= 9.1569 ZZ= 6.4997 XY= 0.1180 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2856 YYY= 70.9307 ZZZ= 0.0065 XYY= 0.2114 XXY= 5.8681 XXZ= -0.0054 XZZ= 1.0613 YZZ= 11.7561 YYZ= 0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1066.3556 YYYY= -649.8842 ZZZZ= -101.6440 XXXY= -2.2219 XXXZ= -0.0003 YYYX= 0.6005 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0149 XXYY= -271.1546 XXZZ= -180.8083 YYZZ= -122.1074 XXYZ= -0.0144 YYXZ= -0.0004 ZZXY= 2.5730 N-N= 4.769365865160D+02 E-N=-4.631024698682D+03 KE= 1.472437386405D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.317065 137.061770 2 O -101.315183 137.061601 3 O -101.294255 137.061768 4 O -14.279387 22.040028 5 O -9.248319 21.709557 6 O -9.246345 21.709290 7 O -9.225679 21.709554 8 O -7.008918 20.535934 9 O -7.007053 20.535992 10 O -7.003150 20.547639 11 O -7.003014 20.549874 12 O -7.001102 20.549938 13 O -7.001022 20.548328 14 O -6.986779 20.534665 15 O -6.980486 20.549658 16 O -6.979851 20.548597 17 O -3.772174 1.660784 18 O -2.004368 2.308852 19 O -2.000855 2.311874 20 O -1.957041 2.315516 21 O -0.822534 1.864039 22 O -0.613179 2.964930 23 O -0.596940 3.115785 24 O -0.580984 3.094834 25 O -0.429862 1.373533 26 O -0.429134 1.397077 27 O -0.322645 1.723897 28 O -0.240645 2.166273 29 O -0.199704 1.999390 30 O -0.172811 2.019935 31 O -0.169106 2.125602 32 O -0.151808 2.262499 33 O -0.147406 2.049827 34 O -0.128092 2.169309 35 O -0.120841 2.264496 36 O -0.086569 2.464852 37 O -0.083657 1.895813 38 O -0.071808 2.446508 39 O -0.065999 2.429675 40 O -0.057941 2.539202 41 V 0.114421 2.646915 42 V 0.126879 1.000020 43 V 0.153835 0.369610 44 V 0.168169 0.391626 45 V 0.216612 1.270529 46 V 0.242009 0.963399 47 V 0.258240 1.104968 48 V 0.278362 0.729729 49 V 0.284602 1.402888 50 V 0.430790 1.310346 51 V 0.434176 1.364271 52 V 0.522972 2.283089 53 V 0.551911 1.567291 54 V 0.566894 1.596975 55 V 0.569051 1.600930 56 V 0.590532 2.141950 57 V 0.618613 2.788217 58 V 0.650221 2.659248 59 V 0.650351 2.821220 60 V 0.675605 2.768482 61 V 0.693285 2.825744 62 V 0.695994 2.778933 63 V 0.698028 2.727007 64 V 0.724995 2.569068 65 V 0.730956 2.462881 66 V 0.798278 2.528417 67 V 0.854235 2.557814 68 V 0.866844 1.852423 69 V 0.908518 2.437335 70 V 0.916675 2.417705 71 V 0.950494 2.895054 72 V 0.972448 2.858712 73 V 1.001171 2.805269 74 V 1.067265 2.934875 75 V 1.076358 2.633384 76 V 1.078505 2.629753 77 V 1.090787 2.638415 78 V 1.093266 2.686023 79 V 1.098273 2.629954 80 V 1.110341 2.705910 81 V 1.119609 2.776974 82 V 1.129560 2.750523 83 V 1.175163 3.012993 84 V 1.183346 2.639905 85 V 1.222917 2.666976 86 V 1.252215 2.906251 87 V 1.299901 2.897388 88 V 1.332127 2.790135 89 V 1.486471 2.979328 90 V 1.568948 2.551986 91 V 1.575869 2.976605 92 V 1.659888 2.727267 93 V 1.947688 3.076339 94 V 2.140032 2.916877 95 V 2.332450 3.346630 96 V 2.347593 3.381187 97 V 2.462674 3.470182 98 V 2.477548 3.477010 99 V 2.804909 3.630678 100 V 3.067488 3.987199 101 V 3.069769 3.990358 102 V 3.377687 5.196956 103 V 3.504260 5.491435 104 V 3.519755 5.479677 105 V 4.171184 2.050815 Total kinetic energy from orbitals= 1.472437386405D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 649 LenP2D= 3359. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.025969345 0.001120899 -0.000005111 2 17 -0.007657668 0.032832305 0.000003487 3 17 0.026406585 -0.000220186 -0.000000516 4 17 -0.007257225 -0.033218267 0.000002920 5 7 -0.016956165 -0.000490078 0.000016762 6 1 -0.007347236 -0.009470168 -0.012593192 7 1 -0.007343007 -0.009532837 0.012553564 8 1 -0.005814628 0.018978331 0.000022087 ------------------------------------------------------------------- Cartesian Forces: Max 0.033218267 RMS 0.014364483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037461037 RMS 0.014658940 Search for a local minimum. Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.07239 0.07239 Eigenvalues --- 0.12615 0.12615 0.16000 0.16000 0.16000 Eigenvalues --- 0.20378 0.22001 0.22001 0.22001 0.25000 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-2.35233732D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.06778219 RMS(Int)= 0.00154517 Iteration 2 RMS(Cart)= 0.00215531 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 0.03283 0.00000 0.12586 0.12586 4.43443 R2 4.30858 0.02641 0.00000 0.10123 0.10123 4.40980 R3 4.30858 0.03322 0.00000 0.12734 0.12734 4.43591 R4 3.76056 0.03746 0.00000 0.15385 0.15385 3.91441 R5 1.88973 0.01719 0.00000 0.03207 0.03207 1.92180 R6 1.88973 0.01720 0.00000 0.03208 0.03208 1.92181 R7 1.88973 0.01983 0.00000 0.03700 0.03700 1.92672 A1 1.57080 0.00849 0.00000 0.05171 0.05171 1.62251 A2 1.57080 -0.00844 0.00000 -0.05144 -0.05144 1.51936 A3 1.57080 0.00758 0.00000 0.04850 0.04850 1.61929 A4 1.57080 -0.00762 0.00000 -0.04877 -0.04877 1.52203 A5 1.91063 0.00193 0.00000 0.00901 0.00901 1.91965 A6 1.91063 0.00193 0.00000 0.00903 0.00903 1.91966 A7 1.91063 -0.00142 0.00000 -0.00565 -0.00564 1.90499 A8 1.91063 -0.00278 0.00000 -0.01733 -0.01734 1.89329 A9 1.91063 0.00016 0.00000 0.00240 0.00240 1.91304 A10 1.91063 0.00018 0.00000 0.00254 0.00254 1.91318 A11 3.14159 -0.01607 0.00000 -0.10021 -0.10021 3.04139 A12 3.14159 -0.00004 0.00000 -0.00027 -0.00027 3.14132 A13 3.14159 0.00001 0.00000 0.00020 0.00020 3.14179 A14 3.14159 0.00000 0.00000 0.00008 0.00008 3.14167 D1 2.09246 0.00052 0.00000 0.00517 0.00517 2.09762 D2 -2.09633 -0.00052 0.00000 -0.00501 -0.00500 -2.10133 D3 -0.00194 0.00001 0.00000 0.00017 0.00017 -0.00177 D4 -1.04914 0.00052 0.00000 0.00497 0.00497 -1.04417 D5 1.04526 -0.00053 0.00000 -0.00520 -0.00520 1.04006 D6 3.13965 0.00000 0.00000 -0.00003 -0.00003 3.13963 Item Value Threshold Converged? Maximum Force 0.037461 0.000450 NO RMS Force 0.014659 0.000300 NO Maximum Displacement 0.228044 0.001800 NO RMS Displacement 0.068279 0.001200 NO Predicted change in Energy=-1.276950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.810143 0.232523 -0.000021 2 17 0 0.689512 2.576022 0.000219 3 17 0 3.143710 0.231869 -0.000200 4 17 0 0.695692 -2.112070 0.000206 5 7 0 -1.261274 0.232544 -0.000027 6 1 0 -1.608896 -0.247894 -0.826206 7 1 0 -1.608917 -0.251124 0.824259 8 1 0 -1.595696 1.195715 0.001771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.346602 0.000000 3 Cl 2.333567 3.393838 0.000000 4 Cl 2.347385 4.688096 3.389225 0.000000 5 N 2.071416 3.049172 4.404983 3.054003 0.000000 6 H 2.600986 3.733653 4.847651 3.077212 1.016973 7 H 2.601000 3.735582 4.847729 3.074639 1.016975 8 H 2.591487 2.669724 4.836421 4.023917 1.019578 6 7 8 6 H 0.000000 7 H 1.650468 0.000000 8 H 1.664250 1.664333 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 -0.000735 0.100216 0.000034 2 17 0 -2.344824 0.208781 -0.000206 3 17 0 0.011932 -2.233316 0.000213 4 17 0 2.343238 0.226736 -0.000193 5 7 0 -0.011421 2.171605 0.000040 6 1 0 0.467222 2.521696 0.826219 7 1 0 0.470452 2.521734 -0.824246 8 1 0 -0.976300 2.501065 -0.001758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8989480 1.3057040 0.7769733 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 111 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 248 primitive gaussians, 111 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 462.6590224488 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3326. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 105 RedAO= T EigKep= 1.15D-02 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000027 0.000001 -0.002247 Ang= 0.26 deg. ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16478487. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1556.52406430 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0574 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3326. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.005105739 0.000039427 -0.000001429 2 17 -0.002806033 0.012757756 -0.000000505 3 17 0.006622843 -0.000014525 0.000000947 4 17 -0.002596020 -0.012420947 -0.000000735 5 7 -0.008059684 0.000488268 0.000012073 6 1 0.000087184 -0.001386952 -0.000427165 7 1 0.000089780 -0.001394057 0.000419324 8 1 0.001556191 0.001931030 -0.000002510 ------------------------------------------------------------------- Cartesian Forces: Max 0.012757756 RMS 0.004458954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012885159 RMS 0.004145345 Search for a local minimum. Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D-02 DEPred=-1.28D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0051D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.07168 0.07212 Eigenvalues --- 0.12318 0.12618 0.15774 0.16000 0.16030 Eigenvalues --- 0.18304 0.21258 0.22001 0.22354 0.24999 Eigenvalues --- 0.47688 0.47688 0.48935 RFO step: Lambda=-8.46085547D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.48151. Iteration 1 RMS(Cart)= 0.03964635 RMS(Int)= 0.00058092 Iteration 2 RMS(Cart)= 0.00093387 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43443 0.01289 0.06060 0.03025 0.09086 4.52529 R2 4.40980 0.00662 0.04874 -0.00076 0.04799 4.45779 R3 4.43591 0.01253 0.06132 0.02723 0.08854 4.52446 R4 3.91441 0.00633 0.07408 -0.02240 0.05168 3.96609 R5 1.92180 0.00097 0.01544 -0.01195 0.00349 1.92529 R6 1.92181 0.00097 0.01545 -0.01195 0.00349 1.92530 R7 1.92672 0.00131 0.01781 -0.01319 0.00463 1.93135 A1 1.62251 0.00239 0.02490 0.00523 0.03012 1.65263 A2 1.51936 -0.00254 -0.02477 -0.00707 -0.03183 1.48752 A3 1.61929 0.00219 0.02335 0.00632 0.02967 1.64896 A4 1.52203 -0.00204 -0.02348 -0.00448 -0.02796 1.49407 A5 1.91965 -0.00018 0.00434 -0.00639 -0.00207 1.91758 A6 1.91966 -0.00018 0.00435 -0.00637 -0.00205 1.91762 A7 1.90499 -0.00250 -0.00272 -0.01889 -0.02163 1.88336 A8 1.89329 -0.00016 -0.00835 0.00265 -0.00572 1.88757 A9 1.91304 0.00152 0.00116 0.01465 0.01579 1.92883 A10 1.91318 0.00153 0.00122 0.01472 0.01593 1.92910 A11 3.04139 -0.00458 -0.04825 -0.01154 -0.05979 2.98160 A12 3.14132 0.00015 -0.00013 0.00184 0.00171 3.14303 A13 3.14179 0.00000 0.00010 -0.00117 -0.00107 3.14072 A14 3.14167 -0.00001 0.00004 -0.00309 -0.00305 3.13862 D1 2.09762 0.00020 0.00249 0.00181 0.00430 2.10192 D2 -2.10133 -0.00021 -0.00241 -0.00287 -0.00528 -2.10661 D3 -0.00177 0.00000 0.00008 -0.00048 -0.00040 -0.00217 D4 -1.04417 0.00021 0.00239 0.00297 0.00537 -1.03880 D5 1.04006 -0.00021 -0.00250 -0.00170 -0.00421 1.03585 D6 3.13963 0.00000 -0.00001 0.00068 0.00067 3.14030 Item Value Threshold Converged? Maximum Force 0.012885 0.000450 NO RMS Force 0.004145 0.000300 NO Maximum Displacement 0.097292 0.001800 NO RMS Displacement 0.040035 0.001200 NO Predicted change in Energy=-1.316277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.836240 0.231596 -0.001481 2 17 0 0.638415 2.618091 -0.002286 3 17 0 3.195194 0.233649 0.003242 4 17 0 0.651367 -2.155496 -0.002384 5 7 0 -1.262523 0.232791 0.000532 6 1 0 -1.609863 -0.252674 -0.825105 7 1 0 -1.608317 -0.255848 0.824947 8 1 0 -1.576241 1.205475 0.002534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.394680 0.000000 3 Cl 2.358960 3.496100 0.000000 4 Cl 2.394240 4.773604 3.489857 0.000000 5 N 2.098764 3.050120 4.457718 3.060539 0.000000 6 H 2.626079 3.738058 4.900127 3.067697 1.018822 7 H 2.626108 3.740542 4.897809 3.065830 1.018824 8 H 2.601638 2.626825 4.869398 4.032169 1.022026 6 7 8 6 H 0.000000 7 H 1.650056 0.000000 8 H 1.676996 1.677158 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 -0.000450 0.083467 0.000434 2 17 0 -2.388527 0.261173 0.001095 3 17 0 0.017377 -2.275425 -0.001897 4 17 0 2.385000 0.288449 0.001095 5 7 0 -0.019331 2.182142 -0.003706 6 1 0 0.463201 2.534397 0.821567 7 1 0 0.466365 2.531205 -0.828483 8 1 0 -0.994624 2.487649 -0.006004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8389790 1.2595712 0.7505989 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 111 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 248 primitive gaussians, 111 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 455.2335099528 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3306. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 105 RedAO= T EigKep= 1.22D-02 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 -0.000002 -0.001157 Ang= -0.13 deg. ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16478487. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1556.52593979 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0575 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3306. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.000790564 -0.000493982 0.000188937 2 17 -0.000061833 0.002500160 0.000011709 3 17 -0.000636568 0.000013269 -0.000089947 4 17 0.000090635 -0.001937435 0.000010214 5 7 -0.001966102 -0.000378787 -0.000112460 6 1 0.000994845 0.000539258 0.000630618 7 1 0.001043451 0.000545834 -0.000634219 8 1 0.001326137 -0.000788318 -0.000004850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500160 RMS 0.000939944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002496589 RMS 0.000874539 Search for a local minimum. Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.88D-03 DEPred=-1.32D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.4853D-01 5.1431D-01 Trust test= 1.42D+00 RLast= 1.71D-01 DXMaxT set to 5.14D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.07239 0.07347 Eigenvalues --- 0.10255 0.12619 0.14624 0.16000 0.16029 Eigenvalues --- 0.17034 0.21319 0.22002 0.22743 0.25001 Eigenvalues --- 0.47688 0.47688 0.49636 RFO step: Lambda=-1.57002962D-04 EMin= 2.29994255D-03 Quartic linear search produced a step of 0.09339. Iteration 1 RMS(Cart)= 0.09222908 RMS(Int)= 0.00539066 Iteration 2 RMS(Cart)= 0.00654862 RMS(Int)= 0.00011533 Iteration 3 RMS(Cart)= 0.00001214 RMS(Int)= 0.00011517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52529 0.00250 0.00848 0.01052 0.01900 4.54429 R2 4.45779 -0.00064 0.00448 -0.00334 0.00114 4.45893 R3 4.52446 0.00192 0.00827 0.00785 0.01612 4.54058 R4 3.96609 -0.00140 0.00483 -0.00664 -0.00182 3.96427 R5 1.92529 -0.00111 0.00033 -0.00212 -0.00179 1.92350 R6 1.92530 -0.00113 0.00033 -0.00217 -0.00184 1.92345 R7 1.93135 -0.00116 0.00043 -0.00220 -0.00177 1.92958 A1 1.65263 -0.00018 0.00281 -0.00208 0.00031 1.65294 A2 1.48752 0.00004 -0.00297 0.00094 -0.00224 1.48529 A3 1.64896 -0.00026 0.00277 -0.00187 0.00069 1.64965 A4 1.49407 0.00039 -0.00261 0.00291 0.00030 1.49437 A5 1.91758 -0.00052 -0.00019 -0.00282 -0.00303 1.91455 A6 1.91762 -0.00059 -0.00019 -0.00339 -0.00360 1.91401 A7 1.88336 -0.00120 -0.00202 -0.00792 -0.00997 1.87339 A8 1.88757 0.00077 -0.00053 0.00636 0.00583 1.89340 A9 1.92883 0.00075 0.00147 0.00383 0.00528 1.93410 A10 1.92910 0.00077 0.00149 0.00385 0.00531 1.93441 A11 2.98160 0.00044 -0.00558 0.00385 -0.00194 2.97966 A12 3.14303 0.00014 0.00016 0.00104 0.00099 3.14402 A13 3.14072 0.00002 -0.00010 0.00898 0.00891 3.14963 A14 3.13862 0.00039 -0.00028 0.17136 0.17107 3.30969 D1 2.10192 -0.00012 0.00040 0.00309 0.00351 2.10543 D2 -2.10661 0.00015 -0.00049 0.00709 0.00660 -2.10001 D3 -0.00217 0.00000 -0.00004 0.00493 0.00491 0.00274 D4 -1.03880 -0.00014 0.00050 -0.00590 -0.00540 -1.04420 D5 1.03585 0.00013 -0.00039 -0.00189 -0.00231 1.03354 D6 3.14030 -0.00002 0.00006 -0.00405 -0.00400 3.13629 Item Value Threshold Converged? Maximum Force 0.002497 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.304757 0.001800 NO RMS Displacement 0.094606 0.001200 NO Predicted change in Energy=-9.126425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.834199 0.230110 0.100458 2 17 0 0.630918 2.626237 0.098742 3 17 0 3.179560 0.234590 -0.158029 4 17 0 0.648189 -2.165448 0.098941 5 7 0 -1.260097 0.232156 -0.020757 6 1 0 -1.555276 -0.252343 -0.865857 7 1 0 -1.650213 -0.254865 0.783379 8 1 0 -1.563007 1.207147 -0.036877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.404735 0.000000 3 Cl 2.359566 3.504495 0.000000 4 Cl 2.402770 4.791717 3.497722 0.000000 5 N 2.097803 3.053169 4.441780 3.066658 0.000000 6 H 2.622235 3.741139 4.812151 3.073445 1.017872 7 H 2.621810 3.738052 4.944949 3.066176 1.017848 8 H 2.592308 2.616393 4.842777 4.035125 1.021088 6 7 8 6 H 0.000000 7 H 1.651969 0.000000 8 H 1.678505 1.678662 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 -0.000047 0.083437 -0.036959 2 17 0 -2.398113 0.262046 -0.025586 3 17 0 0.019337 -2.271934 0.102343 4 17 0 2.393501 0.293431 -0.025377 5 7 0 -0.023316 2.168772 0.190227 6 1 0 0.458371 2.425647 1.049330 7 1 0 0.459523 2.604057 -0.592977 8 1 0 -1.001327 2.460566 0.221415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8405880 1.2461199 0.7489372 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 111 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 248 primitive gaussians, 111 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 454.4379499960 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3306. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 105 RedAO= T EigKep= 1.26D-02 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001132 0.000008 -0.000533 Ang= -0.14 deg. ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16478487. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1556.52411141 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0575 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3306. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.000632749 -0.000490548 -0.012605709 2 17 0.000047929 0.000600770 0.000396714 3 17 0.000548511 -0.000007756 0.005039391 4 17 0.000193341 -0.000139296 0.000420796 5 7 -0.001463580 -0.000227590 0.006505283 6 1 0.001860963 0.000259339 0.000447713 7 1 -0.001019606 0.000307286 -0.000324000 8 1 0.000465191 -0.000302206 0.000119812 ------------------------------------------------------------------- Cartesian Forces: Max 0.012605709 RMS 0.003134488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022525416 RMS 0.004403285 Search for a local minimum. Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.83D-03 DEPred=-9.13D-05 R=-2.00D+01 Trust test=-2.00D+01 RLast= 1.74D-01 DXMaxT set to 2.57D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95523. Iteration 1 RMS(Cart)= 0.08869987 RMS(Int)= 0.00493295 Iteration 2 RMS(Cart)= 0.00581056 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54429 0.00059 -0.01815 0.00000 -0.01815 4.52614 R2 4.45893 -0.00001 -0.00109 0.00000 -0.00109 4.45784 R3 4.54058 0.00012 -0.01540 0.00000 -0.01540 4.52518 R4 3.96427 -0.00023 0.00174 0.00000 0.00174 3.96601 R5 1.92350 -0.00104 0.00171 0.00000 0.00171 1.92521 R6 1.92345 -0.00001 0.00176 0.00000 0.00176 1.92522 R7 1.92958 -0.00043 0.00169 0.00000 0.00169 1.93127 A1 1.65294 0.00010 -0.00030 0.00000 -0.00028 1.65266 A2 1.48529 0.00019 0.00214 0.00000 0.00215 1.48743 A3 1.64965 0.00000 -0.00066 0.00000 -0.00065 1.64900 A4 1.49437 0.00027 -0.00029 0.00000 -0.00029 1.49409 A5 1.91455 -0.00257 0.00290 0.00000 0.00290 1.91744 A6 1.91401 0.00213 0.00344 0.00000 0.00344 1.91745 A7 1.87339 -0.00043 0.00952 0.00000 0.00952 1.88292 A8 1.89340 0.00032 -0.00556 0.00000 -0.00556 1.88783 A9 1.93410 0.00086 -0.00504 0.00000 -0.00504 1.92906 A10 1.93441 -0.00033 -0.00507 0.00000 -0.00507 1.92934 A11 2.97966 0.00046 0.00185 0.00000 0.00186 2.98152 A12 3.14402 0.00027 -0.00095 0.00000 -0.00094 3.14309 A13 3.14963 0.00071 -0.00851 0.00000 -0.00851 3.14112 A14 3.30969 -0.02253 -0.16341 0.00000 -0.16341 3.14628 D1 2.10543 0.00008 -0.00335 0.00000 -0.00335 2.10208 D2 -2.10001 0.00020 -0.00630 0.00000 -0.00630 -2.10631 D3 0.00274 0.00076 -0.00469 0.00000 -0.00469 -0.00195 D4 -1.04420 -0.00063 0.00516 0.00000 0.00516 -1.03904 D5 1.03354 -0.00050 0.00221 0.00000 0.00221 1.03575 D6 3.13629 0.00006 0.00382 0.00000 0.00382 3.14012 Item Value Threshold Converged? Maximum Force 0.022525 0.000450 NO RMS Force 0.004403 0.000300 NO Maximum Displacement 0.291100 0.001800 NO RMS Displacement 0.090383 0.001200 NO Predicted change in Energy=-8.873753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.836150 0.231535 0.003093 2 17 0 0.638108 2.618463 0.002257 3 17 0 3.195126 0.233686 -0.003985 4 17 0 0.651248 -2.155938 0.002165 5 7 0 -1.262567 0.232760 -0.000419 6 1 0 -1.607595 -0.252663 -0.826996 7 1 0 -1.610369 -0.255807 0.823140 8 1 0 -1.575829 1.205548 0.000745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.395130 0.000000 3 Cl 2.358987 3.496504 0.000000 4 Cl 2.394622 4.774419 3.490223 0.000000 5 N 2.098721 3.050271 4.457695 3.060813 0.000000 6 H 2.625907 3.738210 4.896940 3.067953 1.018779 7 H 2.625916 3.740445 4.900666 3.065845 1.018780 8 H 2.601222 2.626376 4.868938 4.032303 1.021984 6 7 8 6 H 0.000000 7 H 1.650142 0.000000 8 H 1.677064 1.677226 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 -0.000434 0.083449 -0.001240 2 17 0 -2.388963 0.261159 -0.000113 3 17 0 0.017500 -2.275467 0.002801 4 17 0 2.385377 0.288671 -0.000110 5 7 0 -0.019529 2.182074 0.004974 6 1 0 0.462960 2.530159 0.831987 7 1 0 0.466038 2.535083 -0.818144 8 1 0 -0.994949 2.487043 0.004228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8389660 1.2591418 0.7504457 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 111 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 248 primitive gaussians, 111 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 455.1939799103 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3306. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 105 RedAO= T EigKep= 1.22D-02 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Defaulting to unpruned grid for atomic number 78. Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000000 -0.000030 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001088 -0.000009 0.000503 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=16478487. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1556.52594389 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0575 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3306. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 -0.000772519 -0.000492681 -0.000399623 2 17 -0.000058302 0.002412259 0.000029678 3 17 -0.000643279 0.000012386 0.000148202 4 17 0.000094463 -0.001855131 0.000028921 5 7 -0.001892831 -0.000372857 0.000184956 6 1 0.001033252 0.000527378 0.000620211 7 1 0.000950730 0.000534988 -0.000614956 8 1 0.001288486 -0.000766344 0.000002612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412259 RMS 0.000913142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408677 RMS 0.000854826 Search for a local minimum. Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.06576 0.07321 0.08613 Eigenvalues --- 0.10302 0.12600 0.12720 0.15842 0.16772 Eigenvalues --- 0.17347 0.18393 0.21648 0.22005 0.24995 Eigenvalues --- 0.45239 0.47688 0.47709 RFO step: Lambda=-2.30665014D-04 EMin= 2.26131285D-03 Quartic linear search produced a step of 0.00428. Iteration 1 RMS(Cart)= 0.02007202 RMS(Int)= 0.00021701 Iteration 2 RMS(Cart)= 0.00024404 RMS(Int)= 0.00005097 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.52614 0.00241 0.00000 0.02871 0.02871 4.55485 R2 4.45784 -0.00064 0.00000 -0.00676 -0.00676 4.45108 R3 4.52518 0.00184 0.00000 0.02219 0.02219 4.54737 R4 3.96601 -0.00138 0.00000 -0.01582 -0.01582 3.95019 R5 1.92521 -0.00110 0.00000 -0.00578 -0.00578 1.91943 R6 1.92522 -0.00108 0.00000 -0.00580 -0.00580 1.91941 R7 1.93127 -0.00112 0.00000 -0.00598 -0.00598 1.92529 A1 1.65266 -0.00017 0.00000 -0.00390 -0.00397 1.64870 A2 1.48743 0.00004 0.00000 0.00100 0.00097 1.48840 A3 1.64900 -0.00025 0.00000 -0.00310 -0.00313 1.64587 A4 1.49409 0.00039 0.00000 0.00616 0.00616 1.50025 A5 1.91744 -0.00061 0.00000 -0.00771 -0.00778 1.90966 A6 1.91745 -0.00047 0.00000 -0.00769 -0.00776 1.90970 A7 1.88292 -0.00117 0.00000 -0.02025 -0.02037 1.86255 A8 1.88783 0.00075 0.00000 0.01487 0.01485 1.90269 A9 1.92906 0.00076 0.00000 0.01027 0.01015 1.93921 A10 1.92934 0.00072 0.00000 0.01026 0.01014 1.93948 A11 2.98152 0.00043 0.00000 0.00716 0.00713 2.98864 A12 3.14309 0.00014 0.00000 0.00306 0.00303 3.14611 A13 3.14112 0.00005 0.00000 0.03251 0.03251 3.17363 A14 3.14628 -0.00065 0.00003 -0.00414 -0.00411 3.14217 D1 2.10208 -0.00011 0.00000 0.01289 0.01294 2.11502 D2 -2.10631 0.00015 0.00000 0.02171 0.02167 -2.08464 D3 -0.00195 0.00004 0.00000 0.01730 0.01730 0.01536 D4 -1.03904 -0.00016 0.00000 -0.01961 -0.01957 -1.05861 D5 1.03575 0.00010 0.00000 -0.01079 -0.01084 1.02491 D6 3.14012 -0.00001 0.00000 -0.01520 -0.01520 3.12491 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.048538 0.001800 NO RMS Displacement 0.020158 0.001200 NO Predicted change in Energy=-1.158800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.825805 0.228261 -0.011528 2 17 0 0.630889 2.630365 0.027942 3 17 0 3.181193 0.235575 -0.018513 4 17 0 0.652892 -2.171580 0.026779 5 7 0 -1.264540 0.231197 -0.006687 6 1 0 -1.604777 -0.250934 -0.833412 7 1 0 -1.600980 -0.252671 0.820564 8 1 0 -1.556209 1.207371 -0.005145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.410323 0.000000 3 Cl 2.355410 3.498746 0.000000 4 Cl 2.406367 4.801996 3.491239 0.000000 5 N 2.090352 3.057754 4.445750 3.074248 0.000000 6 H 2.610144 3.747269 4.879166 3.086402 1.015720 7 H 2.610164 3.731138 4.879714 3.064676 1.015709 8 H 2.575400 2.609485 4.836067 4.037134 1.018817 6 7 8 6 H 0.000000 7 H 1.653981 0.000000 8 H 1.677807 1.677952 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000407 0.085695 0.009469 2 17 0 -2.403916 0.251355 -0.028456 3 17 0 0.021964 -2.269610 0.004134 4 17 0 2.397938 0.288209 -0.028456 5 7 0 -0.028149 2.175843 0.015564 6 1 0 0.450008 2.517638 0.843953 7 1 0 0.451325 2.522509 -0.810020 8 1 0 -1.007825 2.455529 0.015761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8498561 1.2445561 0.7472081 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 111 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 248 primitive gaussians, 111 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 454.4851683000 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3307. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 105 RedAO= T EigKep= 1.22D-02 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000018 -0.000008 -0.001190 Ang= 0.14 deg. ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16478487. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1556.52594720 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0575 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3307. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.001589837 -0.000351234 0.001572105 2 17 -0.000383125 -0.000506942 -0.000743621 3 17 0.000306521 -0.000050675 -0.000095341 4 17 -0.000210342 0.000753238 -0.000701029 5 7 0.001048956 -0.000013481 -0.000226310 6 1 -0.000812572 -0.000548045 -0.000682186 7 1 -0.000719872 -0.000607380 0.000763641 8 1 -0.000819403 0.001324520 0.000112741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589837 RMS 0.000757582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504010 RMS 0.000723211 Search for a local minimum. Step number 6 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -3.32D-06 DEPred=-1.16D-04 R= 2.86D-02 Trust test= 2.86D-02 RLast= 7.45D-02 DXMaxT set to 1.29D-01 ITU= -1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.00331 0.07045 0.07479 0.07948 Eigenvalues --- 0.11209 0.12433 0.12799 0.15792 0.16564 Eigenvalues --- 0.17291 0.18777 0.21690 0.22051 0.25053 Eigenvalues --- 0.46694 0.47705 0.47730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.10124719D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50863 0.49137 Iteration 1 RMS(Cart)= 0.13689631 RMS(Int)= 0.01120874 Iteration 2 RMS(Cart)= 0.01666765 RMS(Int)= 0.00175848 Iteration 3 RMS(Cart)= 0.00021548 RMS(Int)= 0.00175320 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00175320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55485 -0.00049 -0.01411 0.08269 0.06858 4.62343 R2 4.45108 0.00031 0.00332 -0.00179 0.00153 4.45261 R3 4.54737 -0.00075 -0.01091 0.06740 0.05649 4.60387 R4 3.95019 0.00130 0.00777 -0.01658 -0.00881 3.94138 R5 1.91943 0.00109 0.00284 -0.00977 -0.00692 1.91251 R6 1.91941 0.00115 0.00285 -0.00971 -0.00686 1.91255 R7 1.92529 0.00150 0.00294 -0.00934 -0.00640 1.91888 A1 1.64870 0.00054 0.00195 0.00014 0.00848 1.65718 A2 1.48840 -0.00060 -0.00048 -0.00820 -0.00546 1.48294 A3 1.64587 0.00025 0.00154 0.00119 0.00587 1.65174 A4 1.50025 -0.00018 -0.00303 0.00497 0.00191 1.50215 A5 1.90966 0.00051 0.00382 -0.01580 -0.01213 1.89753 A6 1.90970 0.00028 0.00381 -0.01626 -0.01262 1.89708 A7 1.86255 0.00044 0.01001 -0.04733 -0.03761 1.82494 A8 1.90269 -0.00050 -0.00730 0.02859 0.02123 1.92392 A9 1.93921 -0.00033 -0.00499 0.02429 0.01899 1.95820 A10 1.93948 -0.00036 -0.00498 0.02376 0.01845 1.95793 A11 2.98864 -0.00078 -0.00350 -0.00323 -0.00356 2.98509 A12 3.14611 0.00007 -0.00149 0.00616 0.00778 3.15389 A13 3.17363 -0.00129 -0.01597 -0.23077 -0.24661 2.92702 A14 3.14217 0.00041 0.00202 -0.05456 -0.05123 3.09094 D1 2.11502 -0.00059 -0.00636 -0.12941 -0.13559 1.97942 D2 -2.08464 -0.00072 -0.01065 -0.11386 -0.12455 -2.20919 D3 0.01536 -0.00074 -0.00850 -0.12208 -0.13051 -0.11515 D4 -1.05861 0.00070 0.00962 0.10136 0.11101 -0.94760 D5 1.02491 0.00057 0.00532 0.11691 0.12206 1.14697 D6 3.12491 0.00056 0.00747 0.10868 0.11610 -3.04218 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.458294 0.001800 NO RMS Displacement 0.149437 0.001200 NO Predicted change in Energy=-3.088466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.817562 0.224541 0.049209 2 17 0 0.607498 2.647805 -0.214576 3 17 0 3.170721 0.236292 0.168708 4 17 0 0.645445 -2.191989 -0.207948 5 7 0 -1.268123 0.228694 0.050834 6 1 0 -1.594535 -0.244543 -0.782087 7 1 0 -1.592841 -0.255206 0.878302 8 1 0 -1.521455 1.211992 0.057558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.446613 0.000000 3 Cl 2.356220 3.540115 0.000000 4 Cl 2.436262 4.839948 3.523555 0.000000 5 N 2.085690 3.072538 4.440415 3.096517 0.000000 6 H 2.594090 3.679224 4.882917 3.023192 1.012055 7 H 2.593762 3.803071 4.841138 3.152934 1.012080 8 H 2.538924 2.582258 4.793836 4.043889 1.015430 6 7 8 6 H 0.000000 7 H 1.660424 0.000000 8 H 1.682807 1.682673 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.001058 0.081959 -0.053172 2 17 0 -2.426654 0.253484 0.197248 3 17 0 0.039418 -2.273949 -0.053719 4 17 0 2.412861 0.318185 0.197380 5 7 0 -0.047285 2.164345 -0.160107 6 1 0 0.417204 2.542359 0.655744 7 1 0 0.431340 2.457115 -1.002430 8 1 0 -1.035713 2.396047 -0.180596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8244914 1.2141593 0.7401239 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 111 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 248 primitive gaussians, 111 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 451.4929359099 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3300. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 105 RedAO= T EigKep= 1.25D-02 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000995 0.000072 -0.003461 Ang= 0.41 deg. ExpMin= 2.90D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=16478487. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1556.52306518 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0575 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3300. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.003879876 -0.000820318 -0.007042423 2 17 -0.000280861 -0.005344266 0.005048470 3 17 0.000091948 0.000012569 -0.000872916 4 17 -0.000169429 0.005304652 0.004689008 5 7 0.006336638 0.000685438 -0.000460237 6 1 -0.003060148 -0.001751771 -0.002550743 7 1 -0.002857225 -0.001471155 0.002006451 8 1 -0.003940800 0.003384852 -0.000817610 ------------------------------------------------------------------- Cartesian Forces: Max 0.007042423 RMS 0.003367481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007871625 RMS 0.003517753 Search for a local minimum. Step number 7 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 7 6 DE= 2.88D-03 DEPred=-3.09D-04 R=-9.33D+00 Trust test=-9.33D+00 RLast= 4.08D-01 DXMaxT set to 6.43D-02 ITU= -1 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91482. Iteration 1 RMS(Cart)= 0.13189391 RMS(Int)= 0.00787192 Iteration 2 RMS(Cart)= 0.00889016 RMS(Int)= 0.00013572 Iteration 3 RMS(Cart)= 0.00003152 RMS(Int)= 0.00013428 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62343 -0.00581 -0.06274 0.00000 -0.06274 4.56069 R2 4.45261 0.00005 -0.00140 0.00000 -0.00140 4.45121 R3 4.60387 -0.00574 -0.05168 0.00000 -0.05168 4.55219 R4 3.94138 0.00352 0.00806 0.00000 0.00806 3.94944 R5 1.91251 0.00391 0.00633 0.00000 0.00633 1.91884 R6 1.91255 0.00326 0.00627 0.00000 0.00627 1.91883 R7 1.91888 0.00426 0.00586 0.00000 0.00586 1.92474 A1 1.65718 0.00039 -0.00776 0.00000 -0.00825 1.64893 A2 1.48294 -0.00137 0.00500 0.00000 0.00475 1.48769 A3 1.65174 0.00028 -0.00537 0.00000 -0.00562 1.64612 A4 1.50215 -0.00052 -0.00174 0.00000 -0.00174 1.50041 A5 1.89753 0.00155 0.01110 0.00000 0.01112 1.90865 A6 1.89708 0.00182 0.01154 0.00000 0.01156 1.90864 A7 1.82494 0.00369 0.03441 0.00000 0.03443 1.85937 A8 1.92392 -0.00213 -0.01942 0.00000 -0.01942 1.90450 A9 1.95820 -0.00247 -0.01738 0.00000 -0.01735 1.94086 A10 1.95793 -0.00188 -0.01688 0.00000 -0.01685 1.94108 A11 2.98509 -0.00189 0.00325 0.00000 0.00301 2.98810 A12 3.15389 -0.00024 -0.00712 0.00000 -0.00736 3.14653 A13 2.92702 0.00787 0.22560 0.00000 0.22560 3.15262 A14 3.09094 0.00394 0.04687 0.00000 0.04688 3.13781 D1 1.97942 0.00436 0.12404 0.00000 0.12403 2.10346 D2 -2.20919 0.00377 0.11394 0.00000 0.11395 -2.09524 D3 -0.11515 0.00447 0.11939 0.00000 0.11939 0.00424 D4 -0.94760 -0.00352 -0.10156 0.00000 -0.10157 -1.04917 D5 1.14697 -0.00410 -0.11166 0.00000 -0.11165 1.03532 D6 -3.04218 -0.00340 -0.10621 0.00000 -0.10621 3.13480 Item Value Threshold Converged? Maximum Force 0.007872 0.000450 NO RMS Force 0.003518 0.000300 NO Maximum Displacement 0.419570 0.001800 NO RMS Displacement 0.136790 0.001200 NO Predicted change in Energy=-6.990821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.825158 0.227778 -0.006446 2 17 0 0.628564 2.633131 0.007450 3 17 0 3.180621 0.235812 -0.002887 4 17 0 0.652052 -2.174869 0.007000 5 7 0 -1.264789 0.231011 -0.001787 6 1 0 -1.603945 -0.250344 -0.829025 7 1 0 -1.600253 -0.252803 0.825513 8 1 0 -1.553136 1.207869 0.000181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.413414 0.000000 3 Cl 2.355479 3.501463 0.000000 4 Cl 2.408913 4.808058 3.493586 0.000000 5 N 2.089955 3.058603 4.445413 3.076137 0.000000 6 H 2.608789 3.741419 4.879644 3.080951 1.015407 7 H 2.608780 3.737040 4.876653 3.071999 1.015400 8 H 2.572335 2.606001 4.832532 4.038047 1.018529 6 7 8 6 H 0.000000 7 H 1.654544 0.000000 8 H 1.678258 1.678379 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000523 0.085590 0.004187 2 17 0 -2.407173 0.251058 -0.009353 3 17 0 0.022964 -2.269776 -0.000977 4 17 0 2.400729 0.289776 -0.009363 5 7 0 -0.029748 2.175323 0.000953 6 1 0 0.447262 2.520116 0.828378 7 1 0 0.449601 2.517581 -0.826162 8 1 0 -1.010256 2.451010 -0.000728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8504341 1.2416453 0.7461017 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 111 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 248 primitive gaussians, 111 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 454.2271028132 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3306. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 105 RedAO= T EigKep= 1.22D-02 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Defaulting to unpruned grid for atomic number 78. Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000004 -0.000234 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000982 -0.000071 0.003227 Ang= -0.39 deg. Keep R1 ints in memory in canonical form, NReq=16478487. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1556.52597410 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0575 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3306. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.001730220 -0.000347584 0.000852851 2 17 -0.000352935 -0.001084070 -0.000270018 3 17 0.000285368 -0.000057320 -0.000155755 4 17 -0.000184373 0.001298403 -0.000255595 5 7 0.001516317 0.000019210 -0.000242372 6 1 -0.001010181 -0.000651213 -0.000828347 7 1 -0.000907383 -0.000677915 0.000859725 8 1 -0.001077032 0.001500490 0.000039512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730220 RMS 0.000842436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744287 RMS 0.000769821 Search for a local minimum. Step number 8 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 7 6 8 ITU= 0 -1 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.03957 0.07158 0.07548 0.08656 Eigenvalues --- 0.11468 0.12533 0.12996 0.15845 0.16513 Eigenvalues --- 0.17356 0.18826 0.21671 0.22088 0.25062 Eigenvalues --- 0.47311 0.47709 0.47921 RFO step: Lambda=-9.72917035D-05 EMin= 2.30000846D-03 Quartic linear search produced a step of 0.00931. Iteration 1 RMS(Cart)= 0.00741591 RMS(Int)= 0.00003466 Iteration 2 RMS(Cart)= 0.00003371 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56069 -0.00105 0.00005 -0.01114 -0.01108 4.54961 R2 4.45121 0.00028 0.00000 0.00273 0.00273 4.45394 R3 4.55219 -0.00128 0.00004 -0.00980 -0.00975 4.54243 R4 3.94944 0.00148 -0.00001 0.00861 0.00861 3.95805 R5 1.91884 0.00132 -0.00001 0.00324 0.00323 1.92207 R6 1.91883 0.00132 -0.00001 0.00325 0.00325 1.92207 R7 1.92474 0.00174 -0.00001 0.00379 0.00379 1.92853 A1 1.64893 0.00057 0.00000 0.00342 0.00340 1.65232 A2 1.48769 -0.00062 -0.00001 -0.00258 -0.00260 1.48509 A3 1.64612 0.00025 0.00000 0.00244 0.00243 1.64855 A4 1.50041 -0.00019 0.00000 -0.00319 -0.00319 1.49722 A5 1.90865 0.00061 -0.00001 0.00401 0.00399 1.91263 A6 1.90864 0.00041 -0.00001 0.00403 0.00401 1.91265 A7 1.85937 0.00068 -0.00003 0.00878 0.00872 1.86809 A8 1.90450 -0.00064 0.00002 -0.00713 -0.00712 1.89738 A9 1.94086 -0.00051 0.00002 -0.00452 -0.00453 1.93633 A10 1.94108 -0.00049 0.00001 -0.00449 -0.00450 1.93658 A11 2.98810 -0.00081 -0.00001 -0.00577 -0.00579 2.98231 A12 3.14653 0.00006 0.00000 -0.00075 -0.00075 3.14577 A13 3.15262 -0.00047 -0.00020 -0.01074 -0.01094 3.14169 A14 3.13781 0.00069 -0.00004 0.00368 0.00364 3.14145 D1 2.10346 -0.00015 -0.00011 -0.00356 -0.00366 2.09980 D2 -2.09524 -0.00031 -0.00010 -0.00741 -0.00752 -2.10276 D3 0.00424 -0.00027 -0.00010 -0.00546 -0.00556 -0.00133 D4 -1.04917 0.00032 0.00009 0.00718 0.00728 -1.04189 D5 1.03532 0.00015 0.00010 0.00333 0.00342 1.03874 D6 3.13480 0.00019 0.00009 0.00528 0.00537 3.14017 Item Value Threshold Converged? Maximum Force 0.001744 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.014476 0.001800 NO RMS Displacement 0.007412 0.001200 NO Predicted change in Energy=-4.869034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.831130 0.228573 -0.000149 2 17 0 0.628798 2.627605 0.000128 3 17 0 3.188047 0.234731 -0.000061 4 17 0 0.650670 -2.168396 -0.000161 5 7 0 -1.263376 0.231860 0.000071 6 1 0 -1.605178 -0.251128 -0.827226 7 1 0 -1.605021 -0.253748 0.825899 8 1 0 -1.560797 1.208090 0.001499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.407549 0.000000 3 Cl 2.356924 3.503655 0.000000 4 Cl 2.403752 4.796051 3.494753 0.000000 5 N 2.094509 3.052854 4.451424 3.069984 0.000000 6 H 2.617207 3.736612 4.888279 3.073891 1.017117 7 H 2.617217 3.738187 4.888182 3.071872 1.017118 8 H 2.584719 2.609473 4.847571 4.036242 1.020533 6 7 8 6 H 0.000000 7 H 1.653127 0.000000 8 H 1.678712 1.678857 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000189 0.083709 0.000059 2 17 0 -2.401312 0.254261 -0.000218 3 17 0 0.025236 -2.273082 -0.000029 4 17 0 2.394558 0.295889 0.000071 5 7 0 -0.030829 2.177988 -0.000161 6 1 0 0.447591 2.526155 0.827136 7 1 0 0.450213 2.526033 -0.825989 8 1 0 -1.010911 2.462458 -0.001589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8442056 1.2478545 0.7472922 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 111 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 248 primitive gaussians, 111 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 454.4533032096 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3305. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 105 RedAO= T EigKep= 1.22D-02 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000031 -0.000327 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=16478487. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1556.52602330 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0575 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3305. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.000179999 -0.000270059 0.000011972 2 17 -0.000061614 0.000109170 -0.000000440 3 17 -0.000137770 -0.000030193 -0.000004707 4 17 0.000040356 0.000174642 -0.000000583 5 7 0.000057783 -0.000049304 -0.000009362 6 1 -0.000048629 -0.000013649 -0.000014339 7 1 -0.000047072 -0.000009903 0.000014413 8 1 0.000016948 0.000089296 0.000003045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270059 RMS 0.000089591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177046 RMS 0.000067390 Search for a local minimum. Step number 9 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 7 6 8 9 DE= -4.92D-05 DEPred=-4.87D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 1.0812D-01 9.1483D-02 Trust test= 1.01D+00 RLast= 3.05D-02 DXMaxT set to 9.15D-02 ITU= 1 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.03914 0.07146 0.07471 0.08854 Eigenvalues --- 0.11782 0.12573 0.12933 0.15817 0.16555 Eigenvalues --- 0.17398 0.19037 0.21419 0.21938 0.24822 Eigenvalues --- 0.46937 0.47710 0.47712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.64327193D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01172 -0.01172 Iteration 1 RMS(Cart)= 0.00060229 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54961 0.00011 -0.00013 0.00070 0.00057 4.55018 R2 4.45394 -0.00014 0.00003 -0.00072 -0.00068 4.45326 R3 4.54243 -0.00018 -0.00011 -0.00070 -0.00081 4.54162 R4 3.95805 0.00002 0.00010 -0.00005 0.00005 3.95810 R5 1.92207 0.00003 0.00004 0.00003 0.00006 1.92214 R6 1.92207 0.00003 0.00004 0.00002 0.00006 1.92213 R7 1.92853 0.00008 0.00004 0.00012 0.00017 1.92870 A1 1.65232 0.00009 0.00004 0.00035 0.00039 1.65272 A2 1.48509 -0.00011 -0.00003 -0.00055 -0.00058 1.48450 A3 1.64855 -0.00006 0.00003 -0.00020 -0.00017 1.64839 A4 1.49722 0.00009 -0.00004 0.00039 0.00036 1.49758 A5 1.91263 0.00006 0.00005 0.00034 0.00039 1.91303 A6 1.91265 0.00006 0.00005 0.00034 0.00039 1.91304 A7 1.86809 -0.00008 0.00010 -0.00072 -0.00062 1.86747 A8 1.89738 -0.00004 -0.00008 0.00001 -0.00007 1.89731 A9 1.93633 0.00000 -0.00005 0.00004 -0.00002 1.93631 A10 1.93658 0.00000 -0.00005 -0.00001 -0.00006 1.93652 A11 2.98231 -0.00003 -0.00007 -0.00016 -0.00023 2.98208 A12 3.14577 0.00002 -0.00001 0.00020 0.00019 3.14596 A13 3.14169 0.00000 -0.00013 -0.00003 -0.00016 3.14153 A14 3.14145 0.00002 0.00004 0.00009 0.00013 3.14158 D1 2.09980 -0.00001 -0.00004 -0.00017 -0.00021 2.09959 D2 -2.10276 0.00001 -0.00009 0.00026 0.00017 -2.10259 D3 -0.00133 0.00000 -0.00007 0.00002 -0.00005 -0.00137 D4 -1.04189 -0.00001 0.00009 -0.00014 -0.00005 -1.04194 D5 1.03874 0.00001 0.00004 0.00029 0.00033 1.03907 D6 3.14017 0.00000 0.00006 0.00005 0.00011 3.14029 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001676 0.001800 YES RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-2.941189D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4075 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.3569 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.4038 -DE/DX = -0.0002 ! ! R4 R(1,5) 2.0945 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0171 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0171 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0205 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 94.6712 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 85.0892 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 94.4552 -DE/DX = -0.0001 ! ! A4 A(4,1,5) 85.7844 -DE/DX = 0.0001 ! ! A5 A(1,5,6) 109.5859 -DE/DX = 0.0001 ! ! A6 A(1,5,7) 109.5866 -DE/DX = 0.0001 ! ! A7 A(1,5,8) 107.0339 -DE/DX = -0.0001 ! ! A8 A(6,5,7) 108.7119 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.9435 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.9578 -DE/DX = 0.0 ! ! A11 L(2,1,4,5,-1) 170.8736 -DE/DX = 0.0 ! ! A12 L(3,1,5,4,-1) 180.2396 -DE/DX = 0.0 ! ! A13 L(2,1,4,5,-2) 180.0054 -DE/DX = 0.0 ! ! A14 L(3,1,5,4,-2) 179.9918 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 120.3097 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -120.4792 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -0.076 -DE/DX = 0.0 ! ! D4 D(4,1,5,6) -59.6957 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 59.5154 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) 179.9187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.831130 0.228573 -0.000149 2 17 0 0.628798 2.627605 0.000128 3 17 0 3.188047 0.234731 -0.000061 4 17 0 0.650670 -2.168396 -0.000161 5 7 0 -1.263376 0.231860 0.000071 6 1 0 -1.605178 -0.251128 -0.827226 7 1 0 -1.605021 -0.253748 0.825899 8 1 0 -1.560797 1.208090 0.001499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.407549 0.000000 3 Cl 2.356924 3.503655 0.000000 4 Cl 2.403752 4.796051 3.494753 0.000000 5 N 2.094509 3.052854 4.451424 3.069984 0.000000 6 H 2.617207 3.736612 4.888279 3.073891 1.017117 7 H 2.617217 3.738187 4.888182 3.071872 1.017118 8 H 2.584719 2.609473 4.847571 4.036242 1.020533 6 7 8 6 H 0.000000 7 H 1.653127 0.000000 8 H 1.678712 1.678857 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000189 0.083709 0.000059 2 17 0 -2.401312 0.254261 -0.000218 3 17 0 0.025236 -2.273082 -0.000029 4 17 0 2.394558 0.295889 0.000071 5 7 0 -0.030829 2.177988 -0.000161 6 1 0 0.447591 2.526155 0.827136 7 1 0 0.450213 2.526033 -0.825989 8 1 0 -1.010911 2.462458 -0.001589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8442056 1.2478545 0.7472922 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.32550-101.32305-101.30470 -14.28298 -9.25522 Alpha occ. eigenvalues -- -9.25264 -9.23483 -7.01588 -7.01348 -7.01029 Alpha occ. eigenvalues -- -7.01004 -7.00752 -7.00750 -6.99609 -6.98967 Alpha occ. eigenvalues -- -6.98916 -3.77663 -2.00695 -2.00241 -1.96098 Alpha occ. eigenvalues -- -0.80935 -0.60738 -0.59834 -0.58393 -0.42154 Alpha occ. eigenvalues -- -0.41872 -0.30403 -0.22677 -0.18753 -0.16843 Alpha occ. eigenvalues -- -0.16354 -0.15448 -0.14448 -0.13208 -0.12761 Alpha occ. eigenvalues -- -0.10314 -0.08684 -0.07825 -0.07566 -0.07237 Alpha virt. eigenvalues -- 0.07824 0.12418 0.15150 0.16951 0.19537 Alpha virt. eigenvalues -- 0.23403 0.25289 0.26452 0.27510 0.40566 Alpha virt. eigenvalues -- 0.41477 0.52282 0.54237 0.55416 0.56817 Alpha virt. eigenvalues -- 0.58991 0.60709 0.63752 0.65460 0.66623 Alpha virt. eigenvalues -- 0.68088 0.69029 0.69384 0.70340 0.73394 Alpha virt. eigenvalues -- 0.78843 0.82692 0.85997 0.89459 0.91102 Alpha virt. eigenvalues -- 0.94234 0.96972 0.97646 1.03797 1.07122 Alpha virt. eigenvalues -- 1.07481 1.08439 1.08482 1.08510 1.09101 Alpha virt. eigenvalues -- 1.10214 1.10988 1.14851 1.16418 1.19146 Alpha virt. eigenvalues -- 1.24610 1.29146 1.29448 1.46827 1.56337 Alpha virt. eigenvalues -- 1.62479 1.63465 1.94809 2.12435 2.30196 Alpha virt. eigenvalues -- 2.30382 2.44772 2.48280 2.77499 3.02148 Alpha virt. eigenvalues -- 3.04152 3.32554 3.48012 3.48473 4.28615 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.32550-101.32305-101.30470 -14.28298 -9.25522 1 1 Pt 1S 0.00012 0.00015 0.00009 0.00067 -0.00040 2 2S 0.00016 0.00018 0.00014 -0.00018 -0.00072 3 3S -0.00180 -0.00199 -0.00186 0.00304 0.00881 4 4PX 0.00010 -0.00009 0.00000 -0.00001 -0.00054 5 4PY 0.00000 0.00000 0.00011 0.00060 0.00002 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00129 -0.00116 -0.00001 -0.00040 -0.00674 8 5PY -0.00004 -0.00009 0.00133 0.00453 0.00016 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00034 -0.00044 0.00000 0.00002 -0.00204 11 6PY -0.00001 -0.00008 0.00044 -0.00092 0.00002 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 -0.00004 -0.00005 -0.00005 -0.00010 0.00018 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 -0.00002 -0.00003 0.00003 -0.00016 0.00010 17 7D-2 0.00001 -0.00001 0.00000 0.00001 -0.00004 18 8D 0 0.00052 0.00059 0.00054 -0.00143 -0.00245 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 -0.00034 -0.00028 0.00031 -0.00296 0.00160 22 8D-2 0.00008 -0.00001 0.00001 -0.00021 -0.00040 23 2 Cl 1S 0.99648 0.00224 -0.00015 0.00000 -0.28569 24 2S 0.01269 0.00003 -0.00001 0.00001 1.02776 25 2PX 0.00006 0.00000 -0.00001 0.00002 0.00306 26 2PY 0.00000 0.00000 0.00000 0.00001 0.00050 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00504 0.00007 -0.00011 0.00012 0.04143 29 3PX -0.00023 0.00002 0.00002 -0.00008 0.00146 30 3PY -0.00001 -0.00002 -0.00001 -0.00005 0.00009 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4S 0.00444 -0.00004 0.00044 -0.00023 -0.02514 33 4PX 0.00128 0.00007 0.00012 0.00026 -0.00665 34 4PY -0.00004 0.00003 -0.00011 -0.00046 0.00016 35 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D 0 -0.00007 -0.00001 -0.00001 0.00001 0.00019 37 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 38 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 39 5D+2 0.00010 0.00001 0.00000 0.00005 -0.00028 40 5D-2 -0.00001 0.00000 -0.00002 -0.00017 0.00001 41 3 Cl 1S 0.00014 0.00014 0.99648 0.00000 -0.00007 42 2S -0.00001 -0.00001 0.01269 0.00002 0.00036 43 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 44 2PY -0.00001 -0.00001 0.00006 0.00007 0.00002 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00011 -0.00011 -0.00506 0.00006 0.00052 47 3PX -0.00002 0.00001 0.00000 0.00000 0.00007 48 3PY 0.00002 0.00002 -0.00021 -0.00034 -0.00010 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00045 0.00049 0.00456 -0.00085 -0.00213 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0.00000 0.00000 0.58659 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00001 -0.04093 0.32306 0.00000 0.00000 83 3PX 0.00003 0.00000 0.00000 0.13719 0.00000 84 3PY 0.00006 0.00000 0.00000 0.00000 0.22795 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S 0.00000 -0.00179 0.02752 0.02119 0.01062 92 2S -0.00001 0.00030 -0.00036 0.00689 0.00472 93 3PX 0.00000 -0.00012 0.00104 0.00020 0.00039 94 3PY 0.00000 -0.00007 0.00056 0.00023 0.00106 95 3PZ 0.00000 -0.00037 0.00304 0.00187 0.00114 96 7 H 1S 0.00000 -0.00179 0.02752 0.02142 0.01061 97 2S -0.00001 0.00030 -0.00037 0.00696 0.00472 98 3PX 0.00000 -0.00013 0.00105 0.00019 0.00040 99 3PY 0.00000 -0.00007 0.00056 0.00023 0.00106 100 3PZ 0.00000 -0.00037 0.00303 0.00188 0.00114 101 8 H 1S 0.00000 -0.00175 0.02696 0.08711 0.00730 102 2S 0.00000 0.00061 -0.00292 0.02776 0.00398 103 3PX 0.00000 -0.00050 0.00430 0.00387 0.00107 104 3PY 0.00000 -0.00004 0.00034 0.00046 0.00131 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 0.49681 82 3S 0.00000 0.52425 83 3PX 0.00000 0.00000 0.14197 84 3PY 0.00000 0.00000 0.00000 0.34078 85 3PZ 0.13242 0.00000 0.00000 0.00000 0.13339 86 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S 0.06375 0.03566 0.01842 0.01130 0.05505 92 2S 0.02225 -0.01413 0.00953 0.00880 0.02935 93 3PX 0.00193 0.00067 0.00059 0.00015 0.00059 94 3PY 0.00067 0.00062 0.00007 0.00198 0.00021 95 3PZ 0.00078 0.00188 0.00057 0.00040 -0.00006 96 7 H 1S 0.06352 0.03567 0.01862 0.01129 0.05486 97 2S 0.02216 -0.01415 0.00963 0.00880 0.02924 98 3PX 0.00194 0.00068 0.00058 0.00015 0.00059 99 3PY 0.00067 0.00062 0.00007 0.00198 0.00021 100 3PZ 0.00077 0.00187 0.00057 0.00040 -0.00006 101 8 H 1S 0.00000 0.03675 0.07705 0.00856 0.00000 102 2S 0.00000 -0.02729 0.03528 0.00827 0.00000 103 3PX 0.00000 0.00286 0.00032 0.00038 0.00000 104 3PY 0.00000 0.00039 0.00013 0.00207 0.00000 105 3PZ 0.00167 0.00000 0.00000 0.00000 0.00141 86 87 88 89 90 86 4D 0 0.00043 87 4D+1 0.00000 0.00051 88 4D-1 0.00000 0.00000 0.00141 89 4D+2 0.00000 0.00000 0.00000 0.00027 90 4D-2 0.00000 0.00000 0.00000 0.00000 0.00115 91 6 H 1S 0.00069 0.00185 0.00188 -0.00008 0.00059 92 2S 0.00009 0.00024 0.00030 -0.00001 0.00009 93 3PX -0.00004 -0.00002 0.00006 -0.00001 0.00001 94 3PY 0.00001 0.00002 -0.00002 -0.00001 0.00000 95 3PZ -0.00001 0.00002 0.00002 -0.00001 0.00006 96 7 H 1S 0.00068 0.00186 0.00187 -0.00008 0.00060 97 2S 0.00009 0.00024 0.00029 -0.00001 0.00009 98 3PX -0.00004 -0.00002 0.00006 -0.00001 0.00001 99 3PY 0.00001 0.00002 -0.00002 -0.00001 0.00000 100 3PZ -0.00001 0.00002 0.00002 -0.00001 0.00006 101 8 H 1S 0.00136 0.00000 0.00000 0.00138 0.00187 102 2S 0.00016 0.00000 0.00000 0.00019 0.00026 103 3PX 0.00004 0.00000 0.00000 0.00002 0.00008 104 3PY 0.00000 0.00000 0.00000 0.00001 -0.00002 105 3PZ 0.00000 -0.00012 0.00005 0.00000 0.00000 91 92 93 94 95 91 6 H 1S 0.20650 92 2S 0.07038 0.07768 93 3PX 0.00000 0.00000 0.00044 94 3PY 0.00000 0.00000 0.00000 0.00039 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 96 7 H 1S -0.00093 -0.00676 0.00000 0.00000 0.00020 97 2S -0.00676 -0.01135 0.00000 0.00000 0.00016 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00020 0.00016 0.00000 0.00000 0.00003 101 8 H 1S -0.00089 -0.00587 0.00018 0.00000 -0.00001 102 2S -0.00554 -0.00854 0.00024 -0.00001 -0.00010 103 3PX 0.00007 -0.00006 0.00001 0.00000 0.00001 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00009 0.00018 0.00000 0.00000 0.00000 96 97 98 99 100 96 7 H 1S 0.20649 97 2S 0.07036 0.07766 98 3PX 0.00000 0.00000 0.00045 99 3PY 0.00000 0.00000 0.00000 0.00039 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00070 101 8 H 1S -0.00089 -0.00586 0.00018 0.00000 -0.00001 102 2S -0.00553 -0.00853 0.00024 -0.00001 -0.00010 103 3PX 0.00007 -0.00006 0.00001 0.00000 0.00001 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00009 0.00018 0.00000 0.00000 0.00000 101 102 103 104 105 101 8 H 1S 0.20147 102 2S 0.06625 0.08548 103 3PX 0.00000 0.00000 0.00093 104 3PY 0.00000 0.00000 0.00000 0.00035 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 Gross orbital populations: 1 1 1 Pt 1S 0.25566 2 2S 2.01304 3 3S 0.46518 4 4PX 1.99949 5 4PY 2.00033 6 4PZ 1.99587 7 5PX 0.22331 8 5PY 0.15397 9 5PZ 0.07106 10 6PX 0.02248 11 6PY 0.04486 12 6PZ 0.05088 13 7D 0 1.59508 14 7D+1 1.75726 15 7D-1 1.74762 16 7D+2 0.76934 17 7D-2 1.76845 18 8D 0 0.27137 19 8D+1 0.25244 20 8D-1 0.24201 21 8D+2 0.21861 22 8D-2 0.23610 23 2 Cl 1S 1.99966 24 2S 1.99705 25 2PX 1.98958 26 2PY 1.99172 27 2PZ 1.99190 28 3S 1.39575 29 3PX 1.05971 30 3PY 1.25442 31 3PZ 1.26098 32 4S 0.54456 33 4PX 0.50123 34 4PY 0.68715 35 4PZ 0.70341 36 5D 0 0.00134 37 5D+1 0.00303 38 5D-1 0.00015 39 5D+2 0.00364 40 5D-2 0.00255 41 3 Cl 1S 1.99966 42 2S 1.99703 43 2PX 1.99203 44 2PY 1.98927 45 2PZ 1.99188 46 3S 1.40194 47 3PX 1.28385 48 3PY 1.03703 49 3PZ 1.26127 50 4S 0.51962 51 4PX 0.68224 52 4PY 0.45496 53 4PZ 0.69367 54 5D 0 0.00150 55 5D+1 0.00013 56 5D-1 0.00326 57 5D+2 0.00392 58 5D-2 0.00319 59 4 Cl 1S 1.99966 60 2S 1.99703 61 2PX 1.98952 62 2PY 1.99183 63 2PZ 1.99189 64 3S 1.39616 65 3PX 1.05343 66 3PY 1.26027 67 3PZ 1.25909 68 4S 0.54029 69 4PX 0.49297 70 4PY 0.69796 71 4PZ 0.70448 72 5D 0 0.00136 73 5D+1 0.00304 74 5D-1 0.00014 75 5D+2 0.00362 76 5D-2 0.00263 77 5 N 1S 1.99648 78 2S 0.77123 79 2PX 0.81849 80 2PY 0.89585 81 2PZ 0.80566 82 3S 0.83424 83 3PX 0.43145 84 3PY 0.66247 85 3PZ 0.43946 86 4D 0 0.00391 87 4D+1 0.00474 88 4D-1 0.00875 89 4D+2 0.00240 90 4D-2 0.00735 91 6 H 1S 0.50441 92 2S 0.16321 93 3PX 0.00627 94 3PY 0.00605 95 3PZ 0.01024 96 7 H 1S 0.50439 97 2S 0.16321 98 3PX 0.00629 99 3PY 0.00605 100 3PZ 0.01022 101 8 H 1S 0.49584 102 2S 0.17445 103 3PX 0.01351 104 3PY 0.00553 105 3PZ 0.00382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Pt 17.550849 0.188330 0.248488 0.184968 0.068794 -0.029079 2 Cl 0.188330 17.216127 -0.007070 -0.003372 -0.034092 -0.000135 3 Cl 0.248488 -0.007070 17.084793 -0.006653 -0.002954 -0.000051 4 Cl 0.184968 -0.003372 -0.006653 17.226376 -0.023264 0.003473 5 N 0.068794 -0.034092 -0.002954 -0.023264 6.691507 0.334751 6 H -0.029079 -0.000135 -0.000051 0.003473 0.334751 0.426473 7 H -0.029069 -0.000133 -0.000051 0.003520 0.334723 -0.025039 8 H -0.028872 0.028166 -0.000057 0.000313 0.313012 -0.020219 7 8 1 Pt -0.029069 -0.028872 2 Cl -0.000133 0.028166 3 Cl -0.000051 -0.000057 4 Cl 0.003520 0.000313 5 N 0.334723 0.313012 6 H -0.025039 -0.020219 7 H 0.426399 -0.020195 8 H -0.020195 0.421004 Mulliken charges: 1 1 Pt -0.154410 2 Cl -0.387821 3 Cl -0.316445 4 Cl -0.385362 5 N -0.682477 6 H 0.309826 7 H 0.309843 8 H 0.306847 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pt -0.154410 2 Cl -0.387821 3 Cl -0.316445 4 Cl -0.385362 5 N 0.244039 Electronic spatial extent (au): = 1397.5699 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1055 Y= 7.8898 Z= 0.0000 Tot= 7.8905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.4322 YY= -71.5441 ZZ= -73.4163 XY= -0.0865 XZ= -0.0017 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6347 YY= 9.2534 ZZ= 7.3812 XY= -0.0865 XZ= -0.0017 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1828 YYY= 69.5780 ZZZ= 0.0100 XYY= -0.1607 XXY= 1.9627 XXZ= -0.0017 XZZ= 1.0420 YZZ= 10.3189 YYZ= 0.0019 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1172.8859 YYYY= -714.2245 ZZZZ= -101.0984 XXXY= -3.7759 XXXZ= -0.0349 YYYX= 1.3576 YYYZ= 0.0091 ZZZX= -0.0302 ZZZY= 0.0159 XXYY= -297.4641 XXZZ= -196.1379 YYZZ= -131.9612 XXYZ= -0.0114 YYXZ= -0.0118 ZZXY= 2.5759 N-N= 4.544533032096D+02 E-N=-4.585455273643D+03 KE= 1.471952023695D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.325496 137.062322 2 O -101.323046 137.062268 3 O -101.304698 137.062140 4 O -14.282983 22.042493 5 O -9.255218 21.711820 6 O -9.252639 21.711857 7 O -9.234833 21.711170 8 O -7.015875 20.539262 9 O -7.013476 20.539177 10 O -7.010294 20.548656 11 O -7.010037 20.550968 12 O -7.007517 20.551036 13 O -7.007504 20.549750 14 O -6.996094 20.537172 15 O -6.989666 20.550611 16 O -6.989161 20.550220 17 O -3.776635 1.662438 18 O -2.006947 2.313093 19 O -2.002407 2.316215 20 O -1.960981 2.316162 21 O -0.809348 1.849717 22 O -0.607381 3.018981 23 O -0.598339 3.104016 24 O -0.583927 3.097075 25 O -0.421543 1.379346 26 O -0.418723 1.356212 27 O -0.304035 1.646511 28 O -0.226771 2.090960 29 O -0.187527 2.040431 30 O -0.168432 2.099953 31 O -0.163539 2.031911 32 O -0.154483 2.180255 33 O -0.144484 2.082964 34 O -0.132079 2.145643 35 O -0.127609 2.229887 36 O -0.103139 2.394470 37 O -0.086837 1.941787 38 O -0.078249 2.466118 39 O -0.075663 2.422845 40 O -0.072368 2.508100 41 V 0.078241 2.865368 42 V 0.124184 0.807909 43 V 0.151501 0.374247 44 V 0.169515 0.393408 45 V 0.195365 1.502901 46 V 0.234033 0.957907 47 V 0.252890 1.124734 48 V 0.264518 1.185556 49 V 0.275100 0.703910 50 V 0.405661 1.331267 51 V 0.414770 1.301656 52 V 0.522822 2.243156 53 V 0.542371 1.579724 54 V 0.554164 1.600267 55 V 0.568170 1.729063 56 V 0.589910 2.280031 57 V 0.607090 2.628431 58 V 0.637525 2.711586 59 V 0.654598 2.606480 60 V 0.666227 2.508225 61 V 0.680879 2.827995 62 V 0.690293 2.371557 63 V 0.693843 2.768772 64 V 0.703398 2.593536 65 V 0.733938 2.754405 66 V 0.788428 2.569855 67 V 0.826924 2.676520 68 V 0.859972 1.829145 69 V 0.894592 2.458204 70 V 0.911022 2.408105 71 V 0.942342 2.888725 72 V 0.969722 2.870868 73 V 0.976455 2.942216 74 V 1.037972 2.904649 75 V 1.071216 2.628380 76 V 1.074808 2.628312 77 V 1.084386 2.634285 78 V 1.084819 2.638031 79 V 1.085096 2.691248 80 V 1.091010 2.627237 81 V 1.102139 2.667567 82 V 1.109880 2.717178 83 V 1.148510 2.892260 84 V 1.164182 2.635856 85 V 1.191458 2.659964 86 V 1.246103 2.806094 87 V 1.291456 2.872732 88 V 1.294482 2.867114 89 V 1.468271 2.947243 90 V 1.563371 2.530860 91 V 1.624790 2.744690 92 V 1.634653 2.959025 93 V 1.948090 3.046762 94 V 2.124355 2.894079 95 V 2.301955 3.358228 96 V 2.303819 3.340035 97 V 2.447725 3.408443 98 V 2.482802 3.440401 99 V 2.774988 3.595371 100 V 3.021476 3.932753 101 V 3.041523 3.960373 102 V 3.325543 5.048473 103 V 3.480116 5.362985 104 V 3.484731 5.339573 105 V 4.286154 1.932148 Total kinetic energy from orbitals= 1.471952023695D+03 1|1| IMPERIAL COLLEGE-CHWS-145|FOpt|RB3LYP|Gen|Cl3H3N1Pt1(1-)|MH5015|0 3-May-2018|0||# opt freq b3lyp/gen geom=connectivity gfinput integral= grid=ultrafine pop=full pseudo=read||PtCl3(NH3)-1 optimisation||-1,1|P t,0.8311303987,0.2285726189,-0.0001485911|Cl,0.6287975123,2.6276047107 ,0.0001284301|Cl,3.1880466636,0.2347309607,-0.0000609006|Cl,0.65067021 61,-2.1683961152,-0.0001612553|N,-1.2633760467,0.2318595753,0.00007068 01|H,-1.6051782353,-0.2511282701,-0.8272264298|H,-1.6050213258,-0.2537 483643,0.825898683|H,-1.5607967729,1.208090004,0.0014993733||Version=E M64W-G09RevD.01|State=1-A|HF=-1556.5260233|RMSD=7.783e-009|RMSF=8.959e -005|Dipole=-3.1043521,0.0003976,-0.0000144|Quadrupole=6.8780231,-12.3 657892,5.487766,0.1905469,-0.0002772,-0.0012313|PG=C01 [X(Cl3H3N1Pt1)] ||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 8 minutes 58.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:51:14 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk" ------------------------- PtCl3(NH3)-1 optimisation ------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. Pt,0,0.8311303987,0.2285726189,-0.0001485911 Cl,0,0.6287975123,2.6276047107,0.0001284301 Cl,0,3.1880466636,0.2347309607,-0.0000609006 Cl,0,0.6506702161,-2.1683961152,-0.0001612553 N,0,-1.2633760467,0.2318595753,0.0000706801 H,0,-1.6051782353,-0.2511282701,-0.8272264298 H,0,-1.6050213258,-0.2537483643,0.825898683 H,0,-1.5607967729,1.208090004,0.0014993733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3569 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.4038 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0945 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0171 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0171 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 94.6712 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 85.0892 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 94.4552 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 85.7844 calculate D2E/DX2 analytically ! ! A5 A(1,5,6) 109.5859 calculate D2E/DX2 analytically ! ! A6 A(1,5,7) 109.5866 calculate D2E/DX2 analytically ! ! A7 A(1,5,8) 107.0339 calculate D2E/DX2 analytically ! ! A8 A(6,5,7) 108.7119 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 110.9435 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.9578 calculate D2E/DX2 analytically ! ! A11 L(2,1,4,5,-1) 170.8736 calculate D2E/DX2 analytically ! ! A12 L(3,1,5,4,-1) 180.2396 calculate D2E/DX2 analytically ! ! A13 L(2,1,4,5,-2) 180.0054 calculate D2E/DX2 analytically ! ! A14 L(3,1,5,4,-2) 179.9918 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 120.3097 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -120.4792 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,8) -0.076 calculate D2E/DX2 analytically ! ! D4 D(4,1,5,6) -59.6957 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 59.5154 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) 179.9187 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.831130 0.228573 -0.000149 2 17 0 0.628798 2.627605 0.000128 3 17 0 3.188047 0.234731 -0.000061 4 17 0 0.650670 -2.168396 -0.000161 5 7 0 -1.263376 0.231860 0.000071 6 1 0 -1.605178 -0.251128 -0.827226 7 1 0 -1.605021 -0.253748 0.825899 8 1 0 -1.560797 1.208090 0.001499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 Cl 2.407549 0.000000 3 Cl 2.356924 3.503655 0.000000 4 Cl 2.403752 4.796051 3.494753 0.000000 5 N 2.094509 3.052854 4.451424 3.069984 0.000000 6 H 2.617207 3.736612 4.888279 3.073891 1.017117 7 H 2.617217 3.738187 4.888182 3.071872 1.017118 8 H 2.584719 2.609473 4.847571 4.036242 1.020533 6 7 8 6 H 0.000000 7 H 1.653127 0.000000 8 H 1.678712 1.678857 0.000000 Stoichiometry Cl3H3NPt(1-) Framework group C1[X(Cl3H3NPt)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.000189 0.083709 0.000059 2 17 0 -2.401312 0.254261 -0.000218 3 17 0 0.025236 -2.273082 -0.000029 4 17 0 2.394558 0.295889 0.000071 5 7 0 -0.030829 2.177988 -0.000161 6 1 0 0.447591 2.526155 0.827136 7 1 0 0.450213 2.526033 -0.825989 8 1 0 -1.010911 2.462458 -0.001589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8442056 1.2478545 0.7472922 Basis read from chk: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\ MH_PtCl3NH3.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1614000000D+01 -0.3170893258D+00 0.5167000000D+00 -0.9989300976D+00 0.2651000000D+00 0.1891068720D+01 S 3 1.00 0.000000000000 0.2547000000D+01 -0.1473918279D+01 0.1614000000D+01 0.1911572361D+01 0.5167000000D+00 0.3922319741D+00 S 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2911000000D+01 -0.5247437995D+00 0.1836000000D+01 0.9671883990D+00 0.5982000000D+00 0.5438631994D+00 P 2 1.00 0.000000000000 0.6048000000D+00 -0.1061438262D+00 0.9960000000D-01 0.1038310256D+01 P 1 1.00 0.000000000000 0.2900000000D-01 0.1000000000D+01 D 2 1.00 0.000000000000 0.1243000000D+01 0.5598149886D+00 0.4271000000D+00 0.5511089887D+00 D 1 1.00 0.000000000000 0.1370000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** There are 111 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 248 primitive gaussians, 111 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 454.4533032096 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3305. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 105 RedAO= T EigKep= 1.22D-02 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Defaulting to unpruned grid for atomic number 78. Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh5015\downloads\labs\012-incomplabs\MH_PtCl3NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=16478487. 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. SCF Done: E(RB3LYP) = -1556.52602330 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0575 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 105 NOA= 40 NOB= 40 NVA= 65 NVB= 65 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3305. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 78. Keep R1 ints in memory in canonical form, NReq=16421536. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 9.63D-15 3.70D-09 XBig12= 1.47D+02 9.02D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.63D-15 3.70D-09 XBig12= 2.34D+01 1.76D+00. 24 vectors produced by pass 2 Test12= 9.63D-15 3.70D-09 XBig12= 9.20D-01 3.10D-01. 24 vectors produced by pass 3 Test12= 9.63D-15 3.70D-09 XBig12= 3.55D-02 4.79D-02. 24 vectors produced by pass 4 Test12= 9.63D-15 3.70D-09 XBig12= 1.26D-04 3.15D-03. 23 vectors produced by pass 5 Test12= 9.63D-15 3.70D-09 XBig12= 3.95D-07 1.80D-04. 11 vectors produced by pass 6 Test12= 9.63D-15 3.70D-09 XBig12= 5.26D-10 4.84D-06. 3 vectors produced by pass 7 Test12= 9.63D-15 3.70D-09 XBig12= 6.64D-13 2.14D-07. 2 vectors produced by pass 8 Test12= 9.63D-15 3.70D-09 XBig12= 8.06D-16 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 83.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.32550-101.32305-101.30470 -14.28298 -9.25522 Alpha occ. eigenvalues -- -9.25264 -9.23483 -7.01587 -7.01348 -7.01029 Alpha occ. eigenvalues -- -7.01004 -7.00752 -7.00750 -6.99609 -6.98967 Alpha occ. eigenvalues -- -6.98916 -3.77663 -2.00695 -2.00241 -1.96098 Alpha occ. eigenvalues -- -0.80935 -0.60738 -0.59834 -0.58393 -0.42154 Alpha occ. eigenvalues -- -0.41872 -0.30403 -0.22677 -0.18753 -0.16843 Alpha occ. eigenvalues -- -0.16354 -0.15448 -0.14448 -0.13208 -0.12761 Alpha occ. eigenvalues -- -0.10314 -0.08684 -0.07825 -0.07566 -0.07237 Alpha virt. eigenvalues -- 0.07824 0.12418 0.15150 0.16951 0.19537 Alpha virt. eigenvalues -- 0.23403 0.25289 0.26452 0.27510 0.40566 Alpha virt. eigenvalues -- 0.41477 0.52282 0.54237 0.55416 0.56817 Alpha virt. eigenvalues -- 0.58991 0.60709 0.63752 0.65460 0.66623 Alpha virt. eigenvalues -- 0.68088 0.69029 0.69384 0.70340 0.73394 Alpha virt. eigenvalues -- 0.78843 0.82692 0.85997 0.89459 0.91102 Alpha virt. eigenvalues -- 0.94234 0.96972 0.97646 1.03797 1.07122 Alpha virt. eigenvalues -- 1.07481 1.08439 1.08482 1.08510 1.09101 Alpha virt. eigenvalues -- 1.10214 1.10988 1.14851 1.16418 1.19146 Alpha virt. eigenvalues -- 1.24610 1.29146 1.29448 1.46827 1.56337 Alpha virt. eigenvalues -- 1.62479 1.63465 1.94809 2.12435 2.30196 Alpha virt. eigenvalues -- 2.30382 2.44772 2.48280 2.77499 3.02148 Alpha virt. eigenvalues -- 3.04152 3.32554 3.48012 3.48473 4.28615 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.32550-101.32305-101.30470 -14.28298 -9.25522 1 1 Pt 1S 0.00012 0.00015 0.00009 0.00067 -0.00040 2 2S 0.00016 0.00018 0.00014 -0.00018 -0.00072 3 3S -0.00180 -0.00199 -0.00186 0.00304 0.00881 4 4PX 0.00010 -0.00009 0.00000 -0.00001 -0.00054 5 4PY 0.00000 0.00000 0.00011 0.00060 0.00002 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00129 -0.00116 -0.00001 -0.00040 -0.00674 8 5PY -0.00004 -0.00009 0.00133 0.00453 0.00016 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00034 -0.00044 0.00000 0.00002 -0.00204 11 6PY -0.00001 -0.00008 0.00044 -0.00092 0.00002 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 -0.00004 -0.00005 -0.00005 -0.00010 0.00018 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 -0.00002 -0.00003 0.00003 -0.00016 0.00010 17 7D-2 0.00001 -0.00001 0.00000 0.00001 -0.00004 18 8D 0 0.00052 0.00059 0.00054 -0.00143 -0.00245 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 -0.00034 -0.00028 0.00031 -0.00296 0.00160 22 8D-2 0.00008 -0.00001 0.00001 -0.00021 -0.00040 23 2 Cl 1S 0.99648 0.00224 -0.00015 0.00000 -0.28569 24 2S 0.01269 0.00003 -0.00001 0.00001 1.02776 25 2PX 0.00006 0.00000 -0.00001 0.00002 0.00306 26 2PY 0.00000 0.00000 0.00000 0.00001 0.00050 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00504 0.00007 -0.00011 0.00012 0.04143 29 3PX -0.00023 0.00002 0.00002 -0.00008 0.00146 30 3PY -0.00001 -0.00002 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0.00000 -0.00175 0.02696 0.08711 0.00730 102 2S 0.00000 0.00061 -0.00292 0.02776 0.00398 103 3PX 0.00000 -0.00050 0.00430 0.00387 0.00107 104 3PY 0.00000 -0.00004 0.00034 0.00046 0.00131 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 0.49681 82 3S 0.00000 0.52425 83 3PX 0.00000 0.00000 0.14197 84 3PY 0.00000 0.00000 0.00000 0.34078 85 3PZ 0.13242 0.00000 0.00000 0.00000 0.13339 86 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 90 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S 0.06375 0.03566 0.01842 0.01130 0.05505 92 2S 0.02225 -0.01413 0.00953 0.00880 0.02935 93 3PX 0.00193 0.00067 0.00059 0.00015 0.00059 94 3PY 0.00067 0.00062 0.00007 0.00198 0.00021 95 3PZ 0.00078 0.00188 0.00057 0.00040 -0.00006 96 7 H 1S 0.06352 0.03567 0.01862 0.01129 0.05486 97 2S 0.02216 -0.01415 0.00963 0.00880 0.02924 98 3PX 0.00194 0.00068 0.00058 0.00015 0.00059 99 3PY 0.00067 0.00062 0.00007 0.00198 0.00021 100 3PZ 0.00077 0.00187 0.00057 0.00040 -0.00006 101 8 H 1S 0.00000 0.03675 0.07705 0.00856 0.00000 102 2S 0.00000 -0.02729 0.03528 0.00827 0.00000 103 3PX 0.00000 0.00286 0.00032 0.00038 0.00000 104 3PY 0.00000 0.00039 0.00013 0.00207 0.00000 105 3PZ 0.00167 0.00000 0.00000 0.00000 0.00141 86 87 88 89 90 86 4D 0 0.00043 87 4D+1 0.00000 0.00051 88 4D-1 0.00000 0.00000 0.00141 89 4D+2 0.00000 0.00000 0.00000 0.00027 90 4D-2 0.00000 0.00000 0.00000 0.00000 0.00115 91 6 H 1S 0.00069 0.00185 0.00188 -0.00008 0.00059 92 2S 0.00009 0.00024 0.00030 -0.00001 0.00009 93 3PX -0.00004 -0.00002 0.00006 -0.00001 0.00001 94 3PY 0.00001 0.00002 -0.00002 -0.00001 0.00000 95 3PZ -0.00001 0.00002 0.00002 -0.00001 0.00006 96 7 H 1S 0.00068 0.00186 0.00187 -0.00008 0.00060 97 2S 0.00009 0.00024 0.00029 -0.00001 0.00009 98 3PX -0.00004 -0.00002 0.00006 -0.00001 0.00001 99 3PY 0.00001 0.00002 -0.00002 -0.00001 0.00000 100 3PZ -0.00001 0.00002 0.00002 -0.00001 0.00006 101 8 H 1S 0.00136 0.00000 0.00000 0.00138 0.00187 102 2S 0.00016 0.00000 0.00000 0.00019 0.00026 103 3PX 0.00004 0.00000 0.00000 0.00002 0.00008 104 3PY 0.00000 0.00000 0.00000 0.00001 -0.00002 105 3PZ 0.00000 -0.00012 0.00005 0.00000 0.00000 91 92 93 94 95 91 6 H 1S 0.20650 92 2S 0.07038 0.07768 93 3PX 0.00000 0.00000 0.00044 94 3PY 0.00000 0.00000 0.00000 0.00039 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 96 7 H 1S -0.00093 -0.00676 0.00000 0.00000 0.00020 97 2S -0.00676 -0.01135 0.00000 0.00000 0.00016 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00020 0.00016 0.00000 0.00000 0.00003 101 8 H 1S -0.00089 -0.00587 0.00018 0.00000 -0.00001 102 2S -0.00554 -0.00854 0.00024 -0.00001 -0.00010 103 3PX 0.00007 -0.00006 0.00001 0.00000 0.00001 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00009 0.00018 0.00000 0.00000 0.00000 96 97 98 99 100 96 7 H 1S 0.20649 97 2S 0.07036 0.07766 98 3PX 0.00000 0.00000 0.00045 99 3PY 0.00000 0.00000 0.00000 0.00039 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00070 101 8 H 1S -0.00089 -0.00586 0.00018 0.00000 -0.00001 102 2S -0.00553 -0.00853 0.00024 -0.00001 -0.00010 103 3PX 0.00007 -0.00006 0.00001 0.00000 0.00001 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00009 0.00018 0.00000 0.00000 0.00000 101 102 103 104 105 101 8 H 1S 0.20147 102 2S 0.06625 0.08548 103 3PX 0.00000 0.00000 0.00093 104 3PY 0.00000 0.00000 0.00000 0.00035 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 Gross orbital populations: 1 1 1 Pt 1S 0.25566 2 2S 2.01304 3 3S 0.46518 4 4PX 1.99949 5 4PY 2.00033 6 4PZ 1.99587 7 5PX 0.22331 8 5PY 0.15397 9 5PZ 0.07106 10 6PX 0.02248 11 6PY 0.04486 12 6PZ 0.05088 13 7D 0 1.59508 14 7D+1 1.75726 15 7D-1 1.74762 16 7D+2 0.76934 17 7D-2 1.76845 18 8D 0 0.27137 19 8D+1 0.25244 20 8D-1 0.24201 21 8D+2 0.21861 22 8D-2 0.23610 23 2 Cl 1S 1.99966 24 2S 1.99705 25 2PX 1.98958 26 2PY 1.99172 27 2PZ 1.99190 28 3S 1.39575 29 3PX 1.05971 30 3PY 1.25442 31 3PZ 1.26098 32 4S 0.54456 33 4PX 0.50123 34 4PY 0.68715 35 4PZ 0.70341 36 5D 0 0.00134 37 5D+1 0.00303 38 5D-1 0.00015 39 5D+2 0.00364 40 5D-2 0.00255 41 3 Cl 1S 1.99966 42 2S 1.99703 43 2PX 1.99203 44 2PY 1.98927 45 2PZ 1.99188 46 3S 1.40194 47 3PX 1.28385 48 3PY 1.03703 49 3PZ 1.26127 50 4S 0.51962 51 4PX 0.68224 52 4PY 0.45496 53 4PZ 0.69367 54 5D 0 0.00150 55 5D+1 0.00013 56 5D-1 0.00326 57 5D+2 0.00392 58 5D-2 0.00319 59 4 Cl 1S 1.99966 60 2S 1.99703 61 2PX 1.98952 62 2PY 1.99183 63 2PZ 1.99189 64 3S 1.39616 65 3PX 1.05343 66 3PY 1.26027 67 3PZ 1.25909 68 4S 0.54029 69 4PX 0.49297 70 4PY 0.69796 71 4PZ 0.70448 72 5D 0 0.00136 73 5D+1 0.00304 74 5D-1 0.00014 75 5D+2 0.00362 76 5D-2 0.00263 77 5 N 1S 1.99648 78 2S 0.77123 79 2PX 0.81849 80 2PY 0.89585 81 2PZ 0.80566 82 3S 0.83424 83 3PX 0.43145 84 3PY 0.66247 85 3PZ 0.43946 86 4D 0 0.00391 87 4D+1 0.00474 88 4D-1 0.00875 89 4D+2 0.00240 90 4D-2 0.00735 91 6 H 1S 0.50441 92 2S 0.16321 93 3PX 0.00627 94 3PY 0.00605 95 3PZ 0.01024 96 7 H 1S 0.50439 97 2S 0.16321 98 3PX 0.00629 99 3PY 0.00605 100 3PZ 0.01022 101 8 H 1S 0.49584 102 2S 0.17445 103 3PX 0.01351 104 3PY 0.00553 105 3PZ 0.00382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Pt 17.550849 0.188330 0.248488 0.184968 0.068794 -0.029079 2 Cl 0.188330 17.216126 -0.007070 -0.003372 -0.034092 -0.000135 3 Cl 0.248488 -0.007070 17.084793 -0.006653 -0.002954 -0.000051 4 Cl 0.184968 -0.003372 -0.006653 17.226377 -0.023264 0.003473 5 N 0.068794 -0.034092 -0.002954 -0.023264 6.691507 0.334751 6 H -0.029079 -0.000135 -0.000051 0.003473 0.334751 0.426473 7 H -0.029069 -0.000133 -0.000051 0.003520 0.334723 -0.025039 8 H -0.028872 0.028166 -0.000057 0.000313 0.313012 -0.020219 7 8 1 Pt -0.029069 -0.028872 2 Cl -0.000133 0.028166 3 Cl -0.000051 -0.000057 4 Cl 0.003520 0.000313 5 N 0.334723 0.313012 6 H -0.025039 -0.020219 7 H 0.426399 -0.020195 8 H -0.020195 0.421004 Mulliken charges: 1 1 Pt -0.154410 2 Cl -0.387821 3 Cl -0.316445 4 Cl -0.385362 5 N -0.682477 6 H 0.309826 7 H 0.309843 8 H 0.306847 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pt -0.154410 2 Cl -0.387821 3 Cl -0.316445 4 Cl -0.385362 5 N 0.244039 APT charges: 1 1 Pt 0.579499 2 Cl -0.628793 3 Cl -0.510036 4 Cl -0.619293 5 N -0.324865 6 H 0.158538 7 H 0.158626 8 H 0.186324 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Pt 0.579499 2 Cl -0.628793 3 Cl -0.510036 4 Cl -0.619293 5 N 0.178623 Electronic spatial extent (au): = 1397.5699 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1055 Y= 7.8898 Z= 0.0000 Tot= 7.8905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.4322 YY= -71.5441 ZZ= -73.4163 XY= -0.0865 XZ= -0.0017 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6347 YY= 9.2534 ZZ= 7.3812 XY= -0.0865 XZ= -0.0017 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1828 YYY= 69.5780 ZZZ= 0.0100 XYY= -0.1607 XXY= 1.9627 XXZ= -0.0017 XZZ= 1.0420 YZZ= 10.3189 YYZ= 0.0019 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1172.8860 YYYY= -714.2245 ZZZZ= -101.0984 XXXY= -3.7759 XXXZ= -0.0349 YYYX= 1.3576 YYYZ= 0.0091 ZZZX= -0.0302 ZZZY= 0.0159 XXYY= -297.4641 XXZZ= -196.1379 YYZZ= -131.9612 XXYZ= -0.0114 YYXZ= -0.0118 ZZXY= 2.5759 N-N= 4.544533032096D+02 E-N=-4.585455271890D+03 KE= 1.471952023243D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.325495 137.062322 2 O -101.323046 137.062268 3 O -101.304698 137.062140 4 O -14.282983 22.042493 5 O -9.255218 21.711820 6 O -9.252639 21.711857 7 O -9.234833 21.711170 8 O -7.015875 20.539262 9 O -7.013476 20.539177 10 O -7.010294 20.548656 11 O -7.010037 20.550968 12 O -7.007518 20.551036 13 O -7.007504 20.549750 14 O -6.996094 20.537172 15 O -6.989666 20.550611 16 O -6.989161 20.550220 17 O -3.776635 1.662438 18 O -2.006947 2.313093 19 O -2.002407 2.316215 20 O -1.960981 2.316162 21 O -0.809348 1.849717 22 O -0.607381 3.018980 23 O -0.598339 3.104016 24 O -0.583927 3.097075 25 O -0.421543 1.379346 26 O -0.418723 1.356212 27 O -0.304035 1.646511 28 O -0.226771 2.090960 29 O -0.187527 2.040431 30 O -0.168432 2.099953 31 O -0.163539 2.031911 32 O -0.154483 2.180255 33 O -0.144484 2.082964 34 O -0.132079 2.145643 35 O -0.127609 2.229887 36 O -0.103139 2.394470 37 O -0.086837 1.941787 38 O -0.078249 2.466118 39 O -0.075663 2.422845 40 O -0.072368 2.508100 41 V 0.078241 2.865368 42 V 0.124184 0.807909 43 V 0.151501 0.374247 44 V 0.169515 0.393408 45 V 0.195365 1.502901 46 V 0.234033 0.957907 47 V 0.252890 1.124734 48 V 0.264518 1.185556 49 V 0.275100 0.703910 50 V 0.405661 1.331267 51 V 0.414770 1.301656 52 V 0.522822 2.243156 53 V 0.542371 1.579724 54 V 0.554164 1.600267 55 V 0.568170 1.729064 56 V 0.589910 2.280031 57 V 0.607090 2.628430 58 V 0.637525 2.711586 59 V 0.654598 2.606480 60 V 0.666227 2.508225 61 V 0.680879 2.827995 62 V 0.690293 2.371557 63 V 0.693843 2.768772 64 V 0.703398 2.593537 65 V 0.733938 2.754405 66 V 0.788428 2.569855 67 V 0.826924 2.676520 68 V 0.859972 1.829145 69 V 0.894592 2.458204 70 V 0.911022 2.408105 71 V 0.942342 2.888725 72 V 0.969722 2.870867 73 V 0.976455 2.942216 74 V 1.037972 2.904649 75 V 1.071216 2.628380 76 V 1.074808 2.628312 77 V 1.084386 2.634285 78 V 1.084819 2.638031 79 V 1.085096 2.691248 80 V 1.091010 2.627236 81 V 1.102139 2.667567 82 V 1.109880 2.717178 83 V 1.148510 2.892260 84 V 1.164182 2.635856 85 V 1.191458 2.659964 86 V 1.246103 2.806094 87 V 1.291456 2.872732 88 V 1.294482 2.867114 89 V 1.468271 2.947243 90 V 1.563371 2.530860 91 V 1.624790 2.744690 92 V 1.634653 2.959025 93 V 1.948090 3.046762 94 V 2.124355 2.894079 95 V 2.301955 3.358228 96 V 2.303819 3.340035 97 V 2.447725 3.408443 98 V 2.482802 3.440401 99 V 2.774988 3.595371 100 V 3.021476 3.932753 101 V 3.041523 3.960373 102 V 3.325543 5.048473 103 V 3.480116 5.362985 104 V 3.484731 5.339573 105 V 4.286154 1.932148 Total kinetic energy from orbitals= 1.471952023243D+03 Exact polarizability: 107.286 0.531 90.639 0.003 -0.001 51.607 Approx polarizability: 169.238 1.225 133.172 0.005 -0.003 80.232 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 4508 LenC2= 644 LenP2D= 3305. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Full mass-weighted force constant matrix: Low frequencies --- -2.1104 0.0021 0.0025 0.0028 1.2331 5.0423 Low frequencies --- 35.8683 102.6610 126.8053 Diagonal vibrational polarizability: 33.4540173 17.6856445 80.8392754 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 35.8282 102.6604 126.8052 Red. masses -- 1.1653 5.3267 26.2880 Frc consts -- 0.0009 0.0331 0.2490 IR Inten -- 2.7251 6.9479 0.1429 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.01 0.00 0.00 -0.05 -0.05 0.04 0.00 2 17 0.00 0.00 -0.03 0.00 0.00 0.23 -0.11 0.22 0.00 3 17 0.00 0.00 0.01 0.00 0.00 -0.06 0.61 0.05 0.00 4 17 0.00 0.00 -0.05 0.00 0.00 0.21 -0.10 -0.50 0.00 5 7 0.00 0.00 0.03 0.00 0.00 -0.20 -0.21 0.04 0.00 6 1 -0.51 -0.02 0.33 -0.43 0.06 0.02 -0.27 0.11 0.01 7 1 0.51 0.02 0.33 0.43 -0.06 0.03 -0.27 0.11 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 -0.69 -0.26 -0.10 0.00 4 5 6 A A A Frequencies -- 134.2684 145.3706 189.0916 Red. masses -- 33.0941 5.4944 3.4449 Frc consts -- 0.3515 0.0684 0.0726 IR Inten -- 3.4329 4.1591 7.1415 Atom AN X Y Z X Y Z X Y Z 1 78 -0.03 -0.16 0.00 0.00 0.00 0.09 0.05 0.00 0.00 2 17 -0.06 0.68 0.00 0.00 0.00 -0.06 0.00 0.06 0.00 3 17 0.22 -0.19 0.00 0.00 0.00 -0.18 -0.08 -0.01 0.00 4 17 -0.05 0.49 0.00 0.00 0.00 -0.05 0.02 -0.02 0.00 5 7 0.06 -0.18 0.00 0.00 0.00 -0.36 -0.35 -0.01 0.00 6 1 0.10 -0.23 0.00 0.04 0.27 -0.50 -0.49 0.16 0.01 7 1 0.10 -0.23 0.00 -0.04 -0.27 -0.50 -0.48 0.16 -0.01 8 1 0.07 -0.14 0.00 0.00 0.00 -0.42 -0.46 -0.36 0.00 7 8 9 A A A Frequencies -- 280.8587 290.9066 318.4088 Red. masses -- 34.0641 35.5162 39.1478 Frc consts -- 1.5832 1.7709 2.3384 IR Inten -- 2.0849 83.6373 30.5657 Atom AN X Y Z X Y Z X Y Z 1 78 -0.02 0.02 0.00 0.21 0.00 0.00 0.00 0.18 0.00 2 17 0.75 0.02 0.00 -0.53 -0.04 0.00 -0.12 -0.03 0.00 3 17 0.00 -0.14 0.00 -0.04 0.00 0.00 0.01 -0.96 0.00 4 17 -0.62 -0.02 0.00 -0.68 0.01 0.00 0.10 -0.02 0.00 5 7 -0.06 0.06 0.00 0.24 0.01 0.00 0.02 0.07 0.00 6 1 -0.08 0.06 0.00 0.22 0.03 0.00 0.03 0.06 0.00 7 1 -0.08 0.06 0.00 0.22 0.03 0.00 0.03 0.06 0.00 8 1 -0.08 0.01 0.00 0.22 -0.04 0.00 0.02 0.09 0.00 10 11 12 A A A Frequencies -- 455.6718 734.1598 777.2225 Red. masses -- 4.8906 1.1420 1.1945 Frc consts -- 0.5983 0.3627 0.4251 IR Inten -- 8.1960 7.3222 18.5372 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.04 0.00 0.00 0.00 0.01 0.01 0.00 0.00 2 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.52 0.00 0.00 0.00 -0.10 -0.12 0.00 0.00 6 1 0.01 -0.50 0.00 0.01 -0.66 0.18 0.21 -0.38 -0.02 7 1 0.01 -0.50 0.00 -0.01 0.66 0.18 0.21 -0.38 0.02 8 1 0.00 -0.48 0.00 0.00 0.00 0.21 0.12 0.77 0.00 13 14 15 A A A Frequencies -- 1187.5207 1643.9765 1647.8211 Red. masses -- 1.1677 1.0601 1.0627 Frc consts -- 0.9702 1.6880 1.7001 IR Inten -- 145.2892 24.8715 25.0024 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.11 0.00 0.06 0.00 0.00 0.00 0.00 0.06 6 1 0.13 -0.53 0.16 -0.52 -0.17 0.39 0.39 -0.21 -0.09 7 1 0.13 -0.53 -0.16 -0.53 -0.16 -0.40 -0.37 0.21 -0.07 8 1 -0.18 -0.57 0.00 0.13 0.25 -0.02 0.00 -0.01 -0.78 16 17 18 A A A Frequencies -- 3441.0918 3578.4625 3599.8699 Red. masses -- 1.0265 1.0918 1.0933 Frc consts -- 7.1615 8.2374 8.3473 IR Inten -- 4.0676 29.6212 28.0725 Atom AN X Y Z X Y Z X Y Z 1 78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.02 -0.03 0.00 0.08 0.01 0.00 0.00 0.00 0.08 6 1 0.22 0.14 0.40 -0.24 -0.17 -0.44 -0.34 -0.24 -0.57 7 1 0.23 0.14 -0.40 -0.24 -0.17 0.44 0.34 0.24 -0.57 8 1 -0.71 0.20 0.00 -0.63 0.20 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 78 and mass 194.96480 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 316.89791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 978.600881446.275362415.04075 X 1.00000 -0.00200 -0.00006 Y 0.00200 1.00000 0.00001 Z 0.00006 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08851 0.05989 0.03586 Rotational constants (GHZ): 1.84421 1.24785 0.74729 Zero-point vibrational energy 111791.0 (Joules/Mol) 26.71869 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.55 147.71 182.44 193.18 209.16 (Kelvin) 272.06 404.09 418.55 458.12 655.61 1056.29 1118.25 1708.58 2365.31 2370.84 4950.96 5148.60 5179.40 Zero-point correction= 0.042579 (Hartree/Particle) Thermal correction to Energy= 0.051332 Thermal correction to Enthalpy= 0.052276 Thermal correction to Gibbs Free Energy= 0.005645 Sum of electronic and zero-point Energies= -1556.483444 Sum of electronic and thermal Energies= -1556.474691 Sum of electronic and thermal Enthalpies= -1556.473747 Sum of electronic and thermal Free Energies= -1556.520378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.211 25.642 98.143 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.156 Rotational 0.889 2.981 29.615 Vibrational 30.434 19.680 25.372 Vibration 1 0.594 1.982 5.477 Vibration 2 0.605 1.947 3.403 Vibration 3 0.611 1.926 2.994 Vibration 4 0.613 1.919 2.884 Vibration 5 0.617 1.908 2.732 Vibration 6 0.633 1.855 2.237 Vibration 7 0.681 1.709 1.528 Vibration 8 0.687 1.691 1.469 Vibration 9 0.705 1.638 1.318 Vibration 10 0.814 1.348 0.779 Q Log10(Q) Ln(Q) Total Bot 0.253203D-02 -2.596532 -5.978735 Total V=0 0.973599D+17 16.988380 39.117191 Vib (Bot) 0.172543D-16 -16.763103 -38.598471 Vib (Bot) 1 0.577665D+01 0.761676 1.753824 Vib (Bot) 2 0.199805D+01 0.300607 0.692173 Vib (Bot) 3 0.160898D+01 0.206550 0.475599 Vib (Bot) 4 0.151669D+01 0.180898 0.416532 Vib (Bot) 5 0.139668D+01 0.145096 0.334097 Vib (Bot) 6 0.105878D+01 0.024806 0.057117 Vib (Bot) 7 0.684240D+00 -0.164792 -0.379447 Vib (Bot) 8 0.657045D+00 -0.182405 -0.420003 Vib (Bot) 9 0.590941D+00 -0.228456 -0.526038 Vib (Bot) 10 0.374602D+00 -0.426430 -0.981891 Vib (V=0) 0.663451D+03 2.821809 6.497455 Vib (V=0) 1 0.629825D+01 0.799220 1.840272 Vib (V=0) 2 0.255966D+01 0.408183 0.939875 Vib (V=0) 3 0.218488D+01 0.339427 0.781559 Vib (V=0) 4 0.209698D+01 0.321595 0.740500 Vib (V=0) 5 0.198348D+01 0.297428 0.684853 Vib (V=0) 6 0.167090D+01 0.222951 0.513364 Vib (V=0) 7 0.134746D+01 0.129515 0.298219 Vib (V=0) 8 0.132566D+01 0.122431 0.281907 Vib (V=0) 9 0.127409D+01 0.105199 0.242230 Vib (V=0) 10 0.112476D+01 0.051060 0.117571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.221735D+09 8.345834 19.216994 Rotational 0.661816D+06 5.820737 13.402742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 78 0.000179998 -0.000270027 0.000011974 2 17 -0.000061612 0.000109148 -0.000000439 3 17 -0.000137771 -0.000030190 -0.000004707 4 17 0.000040357 0.000174631 -0.000000582 5 7 0.000057786 -0.000049302 -0.000009364 6 1 -0.000048631 -0.000013650 -0.000014340 7 1 -0.000047073 -0.000009904 0.000014413 8 1 0.000016947 0.000089295 0.000003045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270027 RMS 0.000089585 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177035 RMS 0.000067387 Search for a local minimum. 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. ITU= 0 Eigenvalues --- 0.00013 0.03919 0.04226 0.04800 0.07066 Eigenvalues --- 0.07849 0.08577 0.09024 0.09301 0.10590 Eigenvalues --- 0.10652 0.11818 0.14279 0.14563 0.15356 Eigenvalues --- 0.43920 0.45351 0.45427 Angle between quadratic step and forces= 40.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00211279 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54961 0.00011 0.00000 0.00226 0.00226 4.55187 R2 4.45394 -0.00014 0.00000 -0.00123 -0.00123 4.45271 R3 4.54243 -0.00018 0.00000 -0.00262 -0.00262 4.53982 R4 3.95805 0.00002 0.00000 0.00034 0.00034 3.95839 R5 1.92207 0.00003 0.00000 0.00007 0.00007 1.92214 R6 1.92207 0.00003 0.00000 0.00007 0.00007 1.92214 R7 1.92853 0.00008 0.00000 0.00029 0.00029 1.92882 A1 1.65232 0.00009 0.00000 0.00100 0.00100 1.65332 A2 1.48509 -0.00011 0.00000 -0.00166 -0.00166 1.48343 A3 1.64855 -0.00006 0.00000 -0.00086 -0.00086 1.64770 A4 1.49722 0.00009 0.00000 0.00152 0.00152 1.49874 A5 1.91263 0.00006 0.00000 0.00120 0.00120 1.91383 A6 1.91265 0.00006 0.00000 0.00119 0.00119 1.91383 A7 1.86809 -0.00008 0.00000 -0.00206 -0.00206 1.86603 A8 1.89738 -0.00004 0.00000 -0.00004 -0.00004 1.89734 A9 1.93633 0.00000 0.00000 0.00000 0.00000 1.93633 A10 1.93658 0.00000 0.00000 -0.00025 -0.00025 1.93633 A11 2.98231 -0.00003 0.00000 -0.00014 -0.00014 2.98217 A12 3.14577 0.00002 0.00000 0.00066 0.00066 3.14644 A13 3.14169 0.00000 0.00000 -0.00009 -0.00009 3.14159 A14 3.14145 0.00002 0.00000 0.00014 0.00014 3.14159 D1 2.09980 -0.00001 0.00000 0.00080 0.00080 2.10060 D2 -2.10276 0.00001 0.00000 0.00220 0.00220 -2.10056 D3 -0.00133 0.00000 0.00000 0.00134 0.00134 0.00002 D4 -1.04189 -0.00001 0.00000 0.00089 0.00089 -1.04099 D5 1.03874 0.00001 0.00000 0.00229 0.00229 1.04103 D6 3.14017 0.00000 0.00000 0.00144 0.00144 -3.14157 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.005019 0.001800 NO RMS Displacement 0.002113 0.001200 NO Predicted change in Energy=-8.789409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-145|Freq|RB3LYP|Gen|Cl3H3N1Pt1(1-)|MH5015|0 3-May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/C hkBas Freq||PtCl3(NH3)-1 optimisation||-1,1|Pt,0.8311303987,0.22857261 89,-0.0001485911|Cl,0.6287975123,2.6276047107,0.0001284301|Cl,3.188046 6636,0.2347309607,-0.0000609006|Cl,0.6506702161,-2.1683961152,-0.00016 12553|N,-1.2633760467,0.2318595753,0.0000706801|H,-1.6051782353,-0.251 1282701,-0.8272264298|H,-1.6050213258,-0.2537483643,0.825898683|H,-1.5 607967729,1.208090004,0.0014993733||Version=EM64W-G09RevD.01|State=1-A |HF=-1556.5260233|RMSD=3.313e-009|RMSF=8.959e-005|ZeroPoint=0.0425789| Thermal=0.0513319|Dipole=-3.104352,0.0003991,-0.0000147|DipoleDeriv=1. 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,-0.00047790,0.00603069,-0.01028376,0.00336023,0.00606456,-0.01035276, -0.00340719,-0.11200135,0.40431597,0.00000806,0.00000026,0.00090528,-0 .00000233,0.00000046,-0.00169526,-0.00000096,0.00000018,0.00008438,-0. 00000259,0.00000087,0.00033794,0.00014102,-0.00047244,-0.06728151,0.01 256542,-0.03078230,0.00349633,-0.01254959,0.03072713,0.00358727,-0.000 15902,0.00052584,0.06056556||-0.00018000,0.00027003,-0.00001197,0.0000 6161,-0.00010915,0.00000044,0.00013777,0.00003019,0.00000471,-0.000040 36,-0.00017463,0.00000058,-0.00005779,0.00004930,0.00000936,0.00004863 ,0.00001365,0.00001434,0.00004707,0.00000990,-0.00001441,-0.00001695,- 0.00008930,-0.00000305|||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:52:59 2018.