Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5088. 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-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity scf=conver=9 int =ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.12063 0.54098 0. H -3.50918 1.58764 0. H -3.50919 0.01678 -0.90591 H -3.51252 0.01862 0.90579 C -1.07341 -0.87564 -0.03455 C -1.07379 1.28138 1.20842 H 0.04273 -0.87032 -0.06054 H -1.40308 -1.44056 0.87051 H -1.44811 -1.40999 -0.94039 H -1.40409 0.78195 2.15099 H 0.04236 1.30085 1.19125 H -1.44831 2.33312 1.21597 S -1.60656 0.54098 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,13) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,13) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,13) 1.514 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,13) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,13) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,13) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,13) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,13) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,13) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,13) 110.3667 estimate D2E/DX2 ! ! A19 A(1,13,5) 110.6182 estimate D2E/DX2 ! ! A20 A(1,13,6) 110.6028 estimate D2E/DX2 ! ! A21 A(5,13,6) 110.6013 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,13,6) 58.5042 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -58.5474 estimate D2E/DX2 ! ! D4 D(3,1,13,6) 178.5598 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 61.4253 estimate D2E/DX2 ! ! D6 D(4,1,13,6) -61.4675 estimate D2E/DX2 ! ! D7 D(7,5,13,1) 178.5705 estimate D2E/DX2 ! ! D8 D(7,5,13,6) -58.5358 estimate D2E/DX2 ! ! D9 D(8,5,13,1) -61.456 estimate D2E/DX2 ! ! D10 D(8,5,13,6) 61.4376 estimate D2E/DX2 ! ! D11 D(9,5,13,1) 58.5172 estimate D2E/DX2 ! ! D12 D(9,5,13,6) -178.5891 estimate D2E/DX2 ! ! D13 D(10,6,13,1) 61.4235 estimate D2E/DX2 ! ! D14 D(10,6,13,5) -61.4791 estimate D2E/DX2 ! ! D15 D(11,6,13,1) -178.5999 estimate D2E/DX2 ! ! D16 D(11,6,13,5) 58.4975 estimate D2E/DX2 ! ! D17 D(12,6,13,1) -58.5446 estimate D2E/DX2 ! ! D18 D(12,6,13,5) 178.5528 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.120625 0.540984 0.000000 2 1 0 -3.509175 1.587639 0.000000 3 1 0 -3.509191 0.016783 -0.905912 4 1 0 -3.512521 0.018622 0.905788 5 6 0 -1.073411 -0.875643 -0.034548 6 6 0 -1.073785 1.281383 1.208422 7 1 0 0.042730 -0.870315 -0.060536 8 1 0 -1.403078 -1.440556 0.870507 9 1 0 -1.448110 -1.409986 -0.940387 10 1 0 -1.404091 0.781947 2.150986 11 1 0 0.042361 1.300854 1.191249 12 1 0 -1.448308 2.333121 1.215971 13 16 0 -1.606557 0.540984 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 S 1.514068 2.171507 2.171515 2.173939 1.514025 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 S 1.514041 2.171538 2.173865 2.171570 2.173890 11 12 13 11 H 0.000000 12 H 1.813362 0.000000 13 S 2.171499 2.171493 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 7.8978093 7.8961033 4.6169078 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.5934457953 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.23D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.520882818 A.U. after 13 cycles NFock= 13 Conv=0.45D-09 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.14154 -10.40933 -10.40933 -10.40932 -8.21950 Alpha occ. eigenvalues -- -6.18175 -6.18175 -6.17284 -1.18819 -0.97730 Alpha occ. eigenvalues -- -0.97728 -0.78897 -0.72554 -0.70897 -0.70895 Alpha occ. eigenvalues -- -0.63480 -0.63478 -0.60951 -0.60948 -0.60112 Alpha occ. eigenvalues -- -0.46200 Alpha virt. eigenvalues -- -0.12463 -0.11256 -0.11254 -0.09039 -0.09038 Alpha virt. eigenvalues -- -0.07965 -0.04024 -0.04022 0.00519 0.00770 Alpha virt. eigenvalues -- 0.00773 0.01320 0.13978 0.18929 0.18930 Alpha virt. eigenvalues -- 0.20149 0.27156 0.27157 0.42094 0.42265 Alpha virt. eigenvalues -- 0.42269 0.46570 0.50067 0.50069 0.54924 Alpha virt. eigenvalues -- 0.54926 0.60185 0.61724 0.62816 0.62817 Alpha virt. eigenvalues -- 0.64735 0.64773 0.72485 0.72485 0.74249 Alpha virt. eigenvalues -- 0.74250 0.76092 1.01011 1.01601 1.01607 Alpha virt. eigenvalues -- 1.18514 1.18524 1.24303 1.31081 1.31083 Alpha virt. eigenvalues -- 1.44093 1.44095 1.55416 1.79460 1.79465 Alpha virt. eigenvalues -- 1.79588 1.80299 1.82967 1.82972 1.84803 Alpha virt. eigenvalues -- 1.86788 1.86793 1.96538 2.08647 2.08648 Alpha virt. eigenvalues -- 2.12965 2.19467 2.19854 2.19856 2.25854 Alpha virt. eigenvalues -- 2.25856 2.41897 2.42636 2.42643 2.55097 Alpha virt. eigenvalues -- 2.55099 2.58817 2.61910 2.61912 2.62935 Alpha virt. eigenvalues -- 2.86312 2.93063 2.93066 3.13450 3.13578 Alpha virt. eigenvalues -- 3.13580 3.13961 3.21758 3.21761 3.80326 Alpha virt. eigenvalues -- 4.27542 4.29490 4.29495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246515 0.388233 0.388228 0.348777 -0.052876 -0.052909 2 H 0.388233 0.454093 -0.004957 -0.021975 0.005712 -0.000026 3 H 0.388228 -0.004957 0.454098 -0.021984 -0.000028 0.005713 4 H 0.348777 -0.021975 -0.021984 0.548543 -0.013513 -0.013516 5 C -0.052876 0.005712 -0.000028 -0.013513 5.246536 -0.052914 6 C -0.052909 -0.000026 0.005713 -0.013516 -0.052914 5.246543 7 H 0.005711 -0.000106 0.000213 -0.000259 0.388234 -0.000034 8 H -0.013516 -0.000259 -0.001635 0.012187 0.348777 -0.013518 9 H -0.000027 0.000213 0.003665 -0.001637 0.388221 0.005713 10 H -0.013519 -0.001639 -0.000259 0.012193 -0.013517 0.348782 11 H 0.005713 0.000214 -0.000107 -0.000259 -0.000028 0.388231 12 H -0.000030 0.003669 0.000213 -0.001636 0.005714 0.388237 13 S 0.249266 -0.048543 -0.048538 -0.029091 0.249255 0.249274 7 8 9 10 11 12 1 C 0.005711 -0.013516 -0.000027 -0.013519 0.005713 -0.000030 2 H -0.000106 -0.000259 0.000213 -0.001639 0.000214 0.003669 3 H 0.000213 -0.001635 0.003665 -0.000259 -0.000107 0.000213 4 H -0.000259 0.012187 -0.001637 0.012193 -0.000259 -0.001636 5 C 0.388234 0.348777 0.388221 -0.013517 -0.000028 0.005714 6 C -0.000034 -0.013518 0.005713 0.348782 0.388231 0.388237 7 H 0.454088 -0.021981 -0.004962 -0.001636 0.003669 0.000214 8 H -0.021981 0.548567 -0.021975 0.012191 -0.001639 -0.000259 9 H -0.004962 -0.021975 0.454099 -0.000259 0.000214 -0.000107 10 H -0.001636 0.012191 -0.000259 0.548557 -0.021967 -0.021987 11 H 0.003669 -0.001639 0.000214 -0.021967 0.454107 -0.004958 12 H 0.000214 -0.000259 -0.000107 -0.021987 -0.004958 0.454118 13 S -0.048536 -0.029098 -0.048530 -0.029098 -0.048542 -0.048551 13 1 C 0.249266 2 H -0.048543 3 H -0.048538 4 H -0.029091 5 C 0.249255 6 C 0.249274 7 H -0.048536 8 H -0.029098 9 H -0.048530 10 H -0.029098 11 H -0.048542 12 H -0.048551 13 S 15.030721 Mulliken charges: 1 1 C -0.499568 2 H 0.225372 3 H 0.225377 4 H 0.182168 5 C -0.499574 6 C -0.499575 7 H 0.225386 8 H 0.182158 9 H 0.225373 10 H 0.182158 11 H 0.225353 12 H 0.225362 13 S 0.600010 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.133349 5 C 0.133342 6 C 0.133298 13 S 0.600010 Electronic spatial extent (au): = 810.7807 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.4302 Y= 1.5216 Z= 1.8686 Tot= 8.7678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1096 YY= -24.4734 ZZ= -27.9906 XY= -3.9112 XZ= -1.1293 YZ= 3.8375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4150 YY= -3.9489 ZZ= -7.4660 XY= -3.9112 XZ= -1.1293 YZ= 3.8375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 97.9824 YYY= -26.7520 ZZZ= -22.0481 XYY= 41.2550 XXY= 0.4082 XXZ= -9.2561 XZZ= 47.2363 YZZ= -11.7503 YYZ= -3.7471 XYZ= -4.2494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -533.7584 YYYY= -160.7628 ZZZZ= -110.5644 XXXY= 31.2893 XXXZ= 37.6970 YYYX= 50.3080 YYYZ= -22.2101 ZZZX= 23.7135 ZZZY= -29.8026 XXYY= -122.4699 XXZZ= -125.4029 YYZZ= -45.5113 XXYZ= -5.1549 YYXZ= 3.6519 ZZXY= 26.0927 N-N= 2.105934457953D+02 E-N=-1.633240423663D+03 KE= 5.166699201344D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.228024575 -0.006667355 0.011520817 2 1 0.000920625 -0.014632711 -0.002038056 3 1 0.000911799 0.009084945 0.011639905 4 1 -0.007880137 0.004529358 -0.007843735 5 6 0.074335909 -0.215967289 0.006426989 6 6 0.074286447 0.102742444 0.190049756 7 1 -0.014064887 -0.004257960 -0.001766731 8 1 0.006832370 -0.005656465 -0.008106743 9 1 0.008439641 0.003890200 0.011514107 10 1 0.006843384 0.009848929 0.000824377 11 1 -0.014061642 0.003679660 0.002801549 12 1 0.008448664 -0.011909871 0.002426347 13 16 0.083012400 0.125316114 -0.217448583 ------------------------------------------------------------------- Cartesian Forces: Max 0.228024575 RMS 0.076493861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.234126762 RMS 0.057241008 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04153 0.04153 0.04153 0.05955 0.09267 Eigenvalues --- 0.09268 0.09268 0.09277 0.09278 0.09278 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17986 Eigenvalues --- 0.17989 0.31903 0.31905 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.31927 Eigenvalues --- 0.72200 0.72208 0.72213 RFO step: Lambda=-1.87639887D-01 EMin= 4.15263360D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.08239743 RMS(Int)= 0.00037965 Iteration 2 RMS(Cart)= 0.00038913 RMS(Int)= 0.00006568 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01404 0.00000 -0.01798 -0.01798 2.09180 R2 2.10977 -0.01403 0.00000 -0.01797 -0.01797 2.09180 R3 2.11015 -0.00572 0.00000 -0.00732 -0.00732 2.10283 R4 2.86117 0.23407 0.00000 0.16709 0.16709 3.02827 R5 2.10980 -0.01404 0.00000 -0.01798 -0.01798 2.09181 R6 2.11018 -0.00573 0.00000 -0.00734 -0.00734 2.10284 R7 2.10979 -0.01404 0.00000 -0.01798 -0.01798 2.09181 R8 2.86109 0.23413 0.00000 0.16711 0.16711 3.02820 R9 2.11021 -0.00573 0.00000 -0.00735 -0.00735 2.10286 R10 2.10978 -0.01404 0.00000 -0.01798 -0.01798 2.09180 R11 2.10980 -0.01404 0.00000 -0.01798 -0.01798 2.09182 R12 2.86112 0.23413 0.00000 0.16711 0.16711 3.02824 A1 1.89552 -0.00607 0.00000 -0.01268 -0.01268 1.88284 A2 1.89274 -0.00699 0.00000 -0.01239 -0.01251 1.88023 A3 1.92626 0.00217 0.00000 0.00370 0.00363 1.92989 A4 1.89274 -0.00699 0.00000 -0.01239 -0.01251 1.88023 A5 1.92627 0.00218 0.00000 0.00372 0.00365 1.92992 A6 1.92939 0.01505 0.00000 0.02881 0.02868 1.95807 A7 1.89275 -0.00699 0.00000 -0.01239 -0.01251 1.88024 A8 1.89538 -0.00605 0.00000 -0.01265 -0.01265 1.88273 A9 1.92634 0.00216 0.00000 0.00368 0.00361 1.92996 A10 1.89272 -0.00699 0.00000 -0.01239 -0.01251 1.88021 A11 1.92932 0.01506 0.00000 0.02884 0.02871 1.95803 A12 1.92639 0.00215 0.00000 0.00367 0.00360 1.92999 A13 1.89283 -0.00700 0.00000 -0.01241 -0.01253 1.88030 A14 1.89272 -0.00700 0.00000 -0.01240 -0.01252 1.88020 A15 1.92932 0.01506 0.00000 0.02883 0.02870 1.95802 A16 1.89551 -0.00607 0.00000 -0.01269 -0.01269 1.88283 A17 1.92628 0.00217 0.00000 0.00371 0.00365 1.92993 A18 1.92626 0.00217 0.00000 0.00371 0.00364 1.92991 A19 1.93065 -0.00257 0.00000 -0.00672 -0.00680 1.92385 A20 1.93038 -0.00252 0.00000 -0.00662 -0.00670 1.92368 A21 1.93036 -0.00250 0.00000 -0.00658 -0.00667 1.92369 D1 -3.11721 -0.00096 0.00000 -0.00328 -0.00322 -3.12043 D2 1.02109 0.00573 0.00000 0.01432 0.01435 1.03544 D3 -1.02184 -0.00573 0.00000 -0.01431 -0.01434 -1.03619 D4 3.11646 0.00097 0.00000 0.00329 0.00323 3.11968 D5 1.07207 -0.00334 0.00000 -0.00878 -0.00877 1.06330 D6 -1.07281 0.00335 0.00000 0.00881 0.00880 -1.06401 D7 3.11664 0.00097 0.00000 0.00329 0.00323 3.11987 D8 -1.02164 -0.00573 0.00000 -0.01432 -0.01436 -1.03600 D9 -1.07261 0.00335 0.00000 0.00880 0.00879 -1.06382 D10 1.07229 -0.00335 0.00000 -0.00881 -0.00880 1.06349 D11 1.02132 0.00573 0.00000 0.01432 0.01436 1.03567 D12 -3.11697 -0.00097 0.00000 -0.00329 -0.00323 -3.12020 D13 1.07204 -0.00336 0.00000 -0.00882 -0.00881 1.06323 D14 -1.07301 0.00337 0.00000 0.00885 0.00884 -1.06418 D15 -3.11716 -0.00098 0.00000 -0.00331 -0.00326 -3.12041 D16 1.02097 0.00575 0.00000 0.01435 0.01439 1.03536 D17 -1.02180 -0.00575 0.00000 -0.01434 -0.01438 -1.03617 D18 3.11633 0.00099 0.00000 0.00333 0.00327 3.11960 Item Value Threshold Converged? Maximum Force 0.234127 0.000015 NO RMS Force 0.057241 0.000010 NO Maximum Displacement 0.185502 0.000060 NO RMS Displacement 0.082077 0.000040 NO Predicted change in Energy=-9.089114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.197636 0.552483 -0.020036 2 1 0 -3.590307 1.587421 -0.023442 3 1 0 -3.590283 0.037078 -0.917527 4 1 0 -3.610685 0.036282 0.875052 5 6 0 -1.035983 -0.943357 -0.056515 6 6 0 -1.036327 1.334375 1.256005 7 1 0 0.070566 -0.945957 -0.085798 8 1 0 -1.352693 -1.525751 0.837233 9 1 0 -1.400839 -1.478492 -0.954190 10 1 0 -1.353642 0.853471 2.208023 11 1 0 0.070228 1.360683 1.244027 12 1 0 -1.400979 2.379457 1.268404 13 16 0 -1.595185 0.558119 -0.029697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106932 0.000000 3 H 1.106935 1.789679 0.000000 4 H 1.112770 1.792691 1.792695 0.000000 5 C 2.628994 3.595900 2.868283 2.908023 0.000000 6 C 2.628857 2.867722 3.595818 2.908176 2.628834 7 H 3.595940 4.452402 3.880715 3.929329 1.106939 8 H 2.908226 3.929315 3.244754 2.745889 1.112777 9 H 2.868097 3.880706 2.663074 3.244084 1.106938 10 H 2.907774 3.243577 3.929138 2.745697 2.908200 11 H 3.595827 3.880387 4.452369 3.929287 2.867701 12 H 2.868081 2.662583 3.880475 3.244688 3.595792 13 S 1.602489 2.244997 2.245026 2.270049 1.602453 6 7 8 9 10 6 C 0.000000 7 H 2.868024 0.000000 8 H 2.907882 1.792711 0.000000 9 H 3.595838 1.789618 1.792692 0.000000 10 H 1.112788 3.244676 2.745863 3.929360 0.000000 11 H 1.106933 2.662522 3.243715 3.880349 1.792752 12 H 1.106942 3.880423 3.929235 4.452381 1.792696 13 S 1.602474 2.245021 2.269997 2.245048 2.270015 11 12 13 11 H 0.000000 12 H 1.789676 0.000000 13 S 2.245013 2.245006 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 7.1786779 7.1777853 4.1806965 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.7175072840 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 3.13D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg.chk" B after Tr= 0.007031 0.010586 -0.018339 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.612568823 A.U. after 12 cycles NFock= 12 Conv=0.70D-09 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.130394097 -0.009700779 0.016794941 2 1 0.003551843 -0.007781758 -0.001965676 3 1 0.003548673 0.005598465 0.005751896 4 1 -0.001467159 0.004118798 -0.007135129 5 6 0.037229900 -0.125731364 0.013976886 6 6 0.037196576 0.050958388 0.115769593 7 1 -0.008580278 0.000615426 -0.001749451 8 1 0.004203996 0.000190486 -0.007238603 9 1 0.004113243 0.005212122 0.005740978 10 1 0.004216422 0.006165855 -0.003796397 11 1 -0.008576431 0.001213981 -0.001407937 12 1 0.004120348 -0.007582091 -0.001622353 13 16 0.050836963 0.076722472 -0.133118749 ------------------------------------------------------------------- Cartesian Forces: Max 0.133118749 RMS 0.045011531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124888641 RMS 0.030661067 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.17D-02 DEPred=-9.09D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0868D-01 Trust test= 1.01D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10272405 RMS(Int)= 0.03249976 Iteration 2 RMS(Cart)= 0.06062659 RMS(Int)= 0.00037934 Iteration 3 RMS(Cart)= 0.00002830 RMS(Int)= 0.00037781 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09180 -0.00853 -0.03597 0.00000 -0.03597 2.05583 R2 2.09180 -0.00853 -0.03594 0.00000 -0.03594 2.05586 R3 2.10283 -0.00710 -0.01465 0.00000 -0.01465 2.08818 R4 3.02827 0.12487 0.33418 0.00000 0.33418 3.36245 R5 2.09181 -0.00853 -0.03597 0.00000 -0.03597 2.05584 R6 2.10284 -0.00711 -0.01468 0.00000 -0.01468 2.08816 R7 2.09181 -0.00853 -0.03596 0.00000 -0.03596 2.05585 R8 3.02820 0.12489 0.33421 0.00000 0.33421 3.36241 R9 2.10286 -0.00711 -0.01469 0.00000 -0.01469 2.08817 R10 2.09180 -0.00853 -0.03596 0.00000 -0.03596 2.05584 R11 2.09182 -0.00853 -0.03596 0.00000 -0.03596 2.05585 R12 3.02824 0.12488 0.33423 0.00000 0.33423 3.36247 A1 1.88284 -0.00091 -0.02537 0.00000 -0.02535 1.85749 A2 1.88023 -0.00128 -0.02502 0.00000 -0.02571 1.85452 A3 1.92989 -0.00236 0.00726 0.00000 0.00686 1.93675 A4 1.88023 -0.00128 -0.02502 0.00000 -0.02571 1.85452 A5 1.92992 -0.00236 0.00730 0.00000 0.00690 1.93682 A6 1.95807 0.00794 0.05735 0.00000 0.05659 2.01466 A7 1.88024 -0.00128 -0.02502 0.00000 -0.02571 1.85453 A8 1.88273 -0.00090 -0.02530 0.00000 -0.02528 1.85745 A9 1.92996 -0.00237 0.00722 0.00000 0.00682 1.93678 A10 1.88021 -0.00128 -0.02502 0.00000 -0.02571 1.85451 A11 1.95803 0.00795 0.05741 0.00000 0.05666 2.01469 A12 1.92999 -0.00238 0.00720 0.00000 0.00681 1.93680 A13 1.88030 -0.00129 -0.02507 0.00000 -0.02576 1.85454 A14 1.88020 -0.00128 -0.02504 0.00000 -0.02573 1.85447 A15 1.95802 0.00795 0.05739 0.00000 0.05663 2.01465 A16 1.88283 -0.00091 -0.02537 0.00000 -0.02535 1.85747 A17 1.92993 -0.00236 0.00729 0.00000 0.00689 1.93682 A18 1.92991 -0.00237 0.00729 0.00000 0.00689 1.93680 A19 1.92385 -0.00296 -0.01360 0.00000 -0.01412 1.90973 A20 1.92368 -0.00293 -0.01341 0.00000 -0.01393 1.90975 A21 1.92369 -0.00292 -0.01334 0.00000 -0.01386 1.90983 D1 -3.12043 -0.00170 -0.00644 0.00000 -0.00610 -3.12652 D2 1.03544 0.00587 0.02871 0.00000 0.02890 1.06434 D3 -1.03619 -0.00587 -0.02868 0.00000 -0.02888 -1.06507 D4 3.11968 0.00170 0.00646 0.00000 0.00612 3.12580 D5 1.06330 -0.00378 -0.01755 0.00000 -0.01747 1.04583 D6 -1.06401 0.00379 0.01759 0.00000 0.01752 -1.04649 D7 3.11987 0.00171 0.00646 0.00000 0.00612 3.12599 D8 -1.03600 -0.00587 -0.02872 0.00000 -0.02892 -1.06492 D9 -1.06382 0.00379 0.01759 0.00000 0.01752 -1.04630 D10 1.06349 -0.00379 -0.01759 0.00000 -0.01752 1.04597 D11 1.03567 0.00587 0.02871 0.00000 0.02891 1.06458 D12 -3.12020 -0.00171 -0.00647 0.00000 -0.00613 -3.12633 D13 1.06323 -0.00379 -0.01762 0.00000 -0.01755 1.04568 D14 -1.06418 0.00380 0.01767 0.00000 0.01760 -1.04657 D15 -3.12041 -0.00171 -0.00651 0.00000 -0.00618 -3.12659 D16 1.03536 0.00588 0.02878 0.00000 0.02898 1.06434 D17 -1.03617 -0.00588 -0.02875 0.00000 -0.02895 -1.06512 D18 3.11960 0.00172 0.00654 0.00000 0.00620 3.12581 Item Value Threshold Converged? Maximum Force 0.124889 0.000015 NO RMS Force 0.030661 0.000010 NO Maximum Displacement 0.364760 0.000060 NO RMS Displacement 0.162190 0.000040 NO Predicted change in Energy=-1.728918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.350380 0.574935 -0.059177 2 1 0 -3.750717 1.586447 -0.069181 3 1 0 -3.750619 0.076938 -0.939727 4 1 0 -3.803707 0.071462 0.813792 5 6 0 -0.962066 -1.077802 -0.099482 6 6 0 -0.962335 1.439041 1.350812 7 1 0 0.125106 -1.095720 -0.135131 8 1 0 -1.253211 -1.693106 0.770966 9 1 0 -1.307609 -1.614058 -0.980717 10 1 0 -1.254013 0.994755 2.319618 11 1 0 0.124848 1.478559 1.348870 12 1 0 -1.307617 2.470476 1.372564 13 16 0 -1.571446 0.593885 -0.091668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087899 0.000000 3 H 1.087917 1.742546 0.000000 4 H 1.105018 1.754317 1.754331 0.000000 5 C 2.904687 3.856904 3.132964 3.198406 0.000000 6 C 2.904739 3.132600 3.856997 3.198759 2.904798 7 H 3.856924 4.713849 4.128408 4.206940 1.087905 8 H 3.198636 4.207001 3.506648 3.101704 1.105009 9 H 3.132705 4.128305 2.971438 3.505958 1.087908 10 H 3.198385 3.505709 4.206990 3.101761 3.198870 11 H 3.856986 4.128258 4.713965 4.207110 3.132745 12 H 3.133023 2.971342 4.128435 3.506845 3.857020 13 S 1.779332 2.394766 2.394835 2.464909 1.779310 6 7 8 9 10 6 C 0.000000 7 H 3.132981 0.000000 8 H 3.198621 1.754321 0.000000 9 H 3.857026 1.742516 1.754309 0.000000 10 H 1.105012 3.506828 3.102083 4.207254 0.000000 11 H 1.087902 2.971392 3.506063 4.128339 1.754330 12 H 1.087911 4.128388 4.207172 4.713952 1.754291 13 S 1.779341 2.394775 2.464902 2.394792 2.464906 11 12 13 11 H 0.000000 12 H 1.742531 0.000000 13 S 2.394830 2.394822 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9987556 5.9983064 3.4781665 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.4850152075 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 5.56D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg.chk" B after Tr= 0.014589 0.021963 -0.038041 Rot= 1.000000 0.000000 0.000003 0.000001 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.670903047 A.U. after 13 cycles NFock= 13 Conv=0.37D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029985665 -0.011705482 0.020297766 2 1 0.007644337 0.006921838 -0.001390427 3 1 0.007654712 -0.002256868 -0.006678445 4 1 0.009638854 0.001224158 -0.002116613 5 6 0.000076991 -0.032503559 0.019797432 6 6 0.000053630 -0.000825797 0.038046399 7 1 0.003749431 0.009615636 -0.001326053 8 1 -0.002302992 0.009486483 -0.001912602 9 1 -0.004967563 0.006468511 -0.006469061 10 1 -0.002292828 -0.003102649 -0.009164430 11 1 0.003752380 -0.003679144 -0.008984604 12 1 -0.004960847 0.002351018 -0.008846093 13 16 0.011939561 0.018005855 -0.031253270 ------------------------------------------------------------------- Cartesian Forces: Max 0.038046399 RMS 0.013141229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009831914 RMS 0.006374144 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04153 0.04153 0.04153 0.06204 0.08737 Eigenvalues --- 0.08737 0.08737 0.09168 0.09168 0.09178 Eigenvalues --- 0.15867 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16520 0.17474 Eigenvalues --- 0.17475 0.31627 0.31904 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.32324 Eigenvalues --- 0.36454 0.72203 0.72211 RFO step: Lambda=-1.40749526D-02 EMin= 4.15263360D-02 Quartic linear search produced a step of 0.03566. Iteration 1 RMS(Cart)= 0.05309504 RMS(Int)= 0.00275269 Iteration 2 RMS(Cart)= 0.00370925 RMS(Int)= 0.00127196 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00127196 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05583 0.00363 -0.00128 0.00932 0.00804 2.06387 R2 2.05586 0.00362 -0.00128 0.00928 0.00800 2.06386 R3 2.08818 -0.00618 -0.00052 -0.01960 -0.02013 2.06806 R4 3.36245 0.00529 0.01192 0.02566 0.03758 3.40003 R5 2.05584 0.00363 -0.00128 0.00931 0.00803 2.06387 R6 2.08816 -0.00618 -0.00052 -0.01960 -0.02013 2.06804 R7 2.05585 0.00363 -0.00128 0.00930 0.00802 2.06387 R8 3.36241 0.00529 0.01192 0.02566 0.03757 3.39998 R9 2.08817 -0.00618 -0.00052 -0.01960 -0.02013 2.06804 R10 2.05584 0.00363 -0.00128 0.00931 0.00803 2.06386 R11 2.05585 0.00363 -0.00128 0.00929 0.00801 2.06387 R12 3.36247 0.00528 0.01192 0.02565 0.03757 3.40004 A1 1.85749 0.00860 -0.00090 0.04459 0.04152 1.89902 A2 1.85452 0.00961 -0.00092 0.05698 0.05542 1.90994 A3 1.93675 -0.00982 0.00024 -0.05829 -0.05936 1.87739 A4 1.85452 0.00962 -0.00092 0.05701 0.05544 1.90996 A5 1.93682 -0.00983 0.00025 -0.05835 -0.05943 1.87740 A6 2.01466 -0.00566 0.00202 -0.02794 -0.02657 1.98809 A7 1.85453 0.00962 -0.00092 0.05701 0.05545 1.90998 A8 1.85745 0.00861 -0.00090 0.04462 0.04155 1.89900 A9 1.93678 -0.00982 0.00024 -0.05831 -0.05939 1.87740 A10 1.85451 0.00962 -0.00092 0.05702 0.05546 1.90997 A11 2.01469 -0.00566 0.00202 -0.02797 -0.02660 1.98809 A12 1.93680 -0.00983 0.00024 -0.05836 -0.05944 1.87736 A13 1.85454 0.00961 -0.00092 0.05698 0.05542 1.90996 A14 1.85447 0.00962 -0.00092 0.05703 0.05547 1.90994 A15 2.01465 -0.00566 0.00202 -0.02792 -0.02655 1.98810 A16 1.85747 0.00861 -0.00090 0.04462 0.04155 1.89902 A17 1.93682 -0.00983 0.00025 -0.05833 -0.05941 1.87741 A18 1.93680 -0.00983 0.00025 -0.05836 -0.05944 1.87736 A19 1.90973 -0.00333 -0.00050 -0.04528 -0.04953 1.86020 A20 1.90975 -0.00334 -0.00050 -0.04533 -0.04957 1.86018 A21 1.90983 -0.00334 -0.00049 -0.04534 -0.04957 1.86025 D1 -3.12652 -0.00316 -0.00022 -0.04583 -0.04611 3.11055 D2 1.06434 0.00499 0.00103 0.06480 0.06455 1.12890 D3 -1.06507 -0.00499 -0.00103 -0.06478 -0.06453 -1.12959 D4 3.12580 0.00316 0.00022 0.04586 0.04614 -3.11125 D5 1.04583 -0.00408 -0.00062 -0.05532 -0.05533 0.99049 D6 -1.04649 0.00407 0.00062 0.05532 0.05533 -0.99116 D7 3.12599 0.00316 0.00022 0.04585 0.04613 -3.11106 D8 -1.06492 -0.00499 -0.00103 -0.06479 -0.06454 -1.12946 D9 -1.04630 0.00407 0.00062 0.05532 0.05534 -0.99096 D10 1.04597 -0.00407 -0.00062 -0.05531 -0.05533 0.99064 D11 1.06458 0.00499 0.00103 0.06478 0.06453 1.12911 D12 -3.12633 -0.00316 -0.00022 -0.04586 -0.04614 3.11071 D13 1.04568 -0.00407 -0.00063 -0.05526 -0.05528 0.99040 D14 -1.04657 0.00407 0.00063 0.05535 0.05536 -0.99121 D15 -3.12659 -0.00315 -0.00022 -0.04581 -0.04609 3.11050 D16 1.06434 0.00499 0.00103 0.06480 0.06455 1.12889 D17 -1.06512 -0.00499 -0.00103 -0.06477 -0.06452 -1.12964 D18 3.12581 0.00316 0.00022 0.04584 0.04613 -3.11125 Item Value Threshold Converged? Maximum Force 0.009832 0.000015 NO RMS Force 0.006374 0.000010 NO Maximum Displacement 0.161105 0.000060 NO RMS Displacement 0.056045 0.000040 NO Predicted change in Energy=-7.616135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344275 0.565869 -0.043418 2 1 0 -3.710312 1.594834 -0.050080 3 1 0 -3.710190 0.056228 -0.937378 4 1 0 -3.718454 0.052094 0.847461 5 6 0 -0.972335 -1.075533 -0.083440 6 6 0 -0.972632 1.424010 1.356889 7 1 0 0.119167 -1.055256 -0.115231 8 1 0 -1.300601 -1.620668 0.806891 9 1 0 -1.341188 -1.583549 -0.977119 10 1 0 -1.301368 0.927338 2.274972 11 1 0 0.118883 1.441030 1.323808 12 1 0 -1.341206 2.452050 1.347967 13 16 0 -1.549255 0.627364 -0.149783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092152 0.000000 3 H 1.092150 1.776121 0.000000 4 H 1.094369 1.784851 1.784863 0.000000 5 C 2.884771 3.824721 3.083171 3.111156 0.000000 6 C 2.884780 3.082796 3.824750 3.111464 2.884833 7 H 3.824740 4.657481 4.071277 4.108569 1.092153 8 H 3.111362 4.108595 3.414758 2.940373 1.094358 9 H 3.082881 4.071151 2.881427 3.414062 1.092151 10 H 3.111119 3.413858 4.108582 2.940433 3.111569 11 H 3.824745 4.071113 4.657514 4.108675 3.082887 12 H 3.083166 2.881322 4.071222 3.414909 3.824766 13 S 1.799219 2.369832 2.369840 2.455780 1.799194 6 7 8 9 10 6 C 0.000000 7 H 3.083167 0.000000 8 H 3.111289 1.784864 0.000000 9 H 3.824766 1.776114 1.784858 0.000000 10 H 1.094362 3.414918 2.940679 4.108800 0.000000 11 H 1.092149 2.881367 3.414108 4.071136 1.784855 12 H 1.092150 4.071220 4.108703 4.657476 1.784845 13 S 1.799222 2.369818 2.455749 2.369792 2.455783 11 12 13 11 H 0.000000 12 H 1.776121 0.000000 13 S 2.369854 2.369814 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9666565 5.9664000 3.5593291 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.3131319029 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.85D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg.chk" B after Tr= 0.011451 0.017274 -0.029984 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680687562 A.U. after 12 cycles NFock= 12 Conv=0.40D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011405446 -0.003281500 0.005698695 2 1 0.001737510 0.000760143 -0.000999698 3 1 0.001736878 0.000484885 -0.001157005 4 1 0.004190829 -0.000139257 0.000243576 5 6 0.001070686 -0.011913078 0.005484932 6 6 0.001068341 0.001228240 0.013059246 7 1 0.000074256 0.001907369 -0.000970750 8 1 -0.001602536 0.003863218 0.000345839 9 1 -0.000185282 0.001812867 -0.001123967 10 1 -0.001601868 -0.002237225 -0.003171114 11 1 0.000077155 -0.000118055 -0.002139571 12 1 -0.000184240 0.000062907 -0.002134276 13 16 0.005023718 0.007569485 -0.013135906 ------------------------------------------------------------------- Cartesian Forces: Max 0.013135906 RMS 0.004682726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004897716 RMS 0.002483359 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.78D-03 DEPred=-7.62D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 8.4853D-01 1.0228D+00 Trust test= 1.28D+00 RLast= 3.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04153 0.04153 0.04153 0.04832 0.09064 Eigenvalues --- 0.09064 0.09064 0.09663 0.09663 0.09695 Eigenvalues --- 0.14095 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16409 0.16410 Eigenvalues --- 0.17566 0.31413 0.31904 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.32501 Eigenvalues --- 0.37246 0.72203 0.72211 RFO step: Lambda=-1.29467969D-03 EMin= 4.15263356D-02 Quartic linear search produced a step of 0.52880. Iteration 1 RMS(Cart)= 0.05555027 RMS(Int)= 0.00281134 Iteration 2 RMS(Cart)= 0.00331583 RMS(Int)= 0.00150876 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00150876 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06387 0.00014 0.00425 -0.00454 -0.00029 2.06357 R2 2.06386 0.00014 0.00423 -0.00453 -0.00030 2.06357 R3 2.06806 -0.00117 -0.01064 0.00269 -0.00796 2.06010 R4 3.40003 0.00403 0.01987 0.01193 0.03181 3.43184 R5 2.06387 0.00014 0.00425 -0.00454 -0.00030 2.06357 R6 2.06804 -0.00116 -0.01064 0.00271 -0.00793 2.06010 R7 2.06387 0.00014 0.00424 -0.00454 -0.00030 2.06357 R8 3.39998 0.00403 0.01987 0.01193 0.03180 3.43178 R9 2.06804 -0.00116 -0.01064 0.00271 -0.00794 2.06011 R10 2.06386 0.00014 0.00424 -0.00454 -0.00029 2.06357 R11 2.06387 0.00014 0.00424 -0.00453 -0.00029 2.06357 R12 3.40004 0.00402 0.01987 0.01193 0.03179 3.43183 A1 1.89902 0.00127 0.02196 -0.00823 0.01225 1.91127 A2 1.90994 0.00340 0.02931 0.00526 0.03374 1.94368 A3 1.87739 -0.00155 -0.03139 0.01439 -0.01806 1.85933 A4 1.90996 0.00340 0.02932 0.00525 0.03373 1.94370 A5 1.87740 -0.00155 -0.03142 0.01442 -0.01806 1.85934 A6 1.98809 -0.00490 -0.01405 -0.03048 -0.04533 1.94276 A7 1.90998 0.00340 0.02932 0.00524 0.03373 1.94370 A8 1.89900 0.00127 0.02197 -0.00825 0.01224 1.91124 A9 1.87740 -0.00155 -0.03140 0.01438 -0.01808 1.85932 A10 1.90997 0.00340 0.02933 0.00523 0.03372 1.94369 A11 1.98809 -0.00489 -0.01407 -0.03042 -0.04528 1.94280 A12 1.87736 -0.00155 -0.03143 0.01443 -0.01806 1.85931 A13 1.90996 0.00340 0.02931 0.00527 0.03374 1.94371 A14 1.90994 0.00340 0.02933 0.00523 0.03373 1.94368 A15 1.98810 -0.00490 -0.01404 -0.03046 -0.04530 1.94279 A16 1.89902 0.00127 0.02197 -0.00824 0.01225 1.91127 A17 1.87741 -0.00155 -0.03141 0.01439 -0.01808 1.85933 A18 1.87736 -0.00155 -0.03143 0.01441 -0.01808 1.85929 A19 1.86020 -0.00215 -0.02619 -0.01847 -0.04979 1.81041 A20 1.86018 -0.00215 -0.02621 -0.01849 -0.04983 1.81036 A21 1.86025 -0.00215 -0.02622 -0.01846 -0.04980 1.81046 D1 3.11055 -0.00214 -0.02438 -0.02154 -0.04526 3.06529 D2 1.12890 0.00226 0.03414 0.01627 0.04913 1.17803 D3 -1.12959 -0.00226 -0.03412 -0.01626 -0.04911 -1.17871 D4 -3.11125 0.00214 0.02440 0.02155 0.04528 -3.06597 D5 0.99049 -0.00220 -0.02926 -0.01890 -0.04719 0.94331 D6 -0.99116 0.00220 0.02926 0.01891 0.04720 -0.94396 D7 -3.11106 0.00214 0.02439 0.02155 0.04527 -3.06579 D8 -1.12946 -0.00226 -0.03413 -0.01629 -0.04915 -1.17861 D9 -0.99096 0.00220 0.02926 0.01891 0.04720 -0.94376 D10 0.99064 -0.00220 -0.02926 -0.01893 -0.04722 0.94343 D11 1.12911 0.00226 0.03412 0.01630 0.04914 1.17825 D12 3.11071 -0.00214 -0.02440 -0.02154 -0.04527 3.06544 D13 0.99040 -0.00220 -0.02923 -0.01892 -0.04718 0.94322 D14 -0.99121 0.00220 0.02928 0.01890 0.04720 -0.94400 D15 3.11050 -0.00214 -0.02437 -0.02154 -0.04525 3.06526 D16 1.12889 0.00226 0.03413 0.01628 0.04914 1.17803 D17 -1.12964 -0.00226 -0.03412 -0.01628 -0.04912 -1.17875 D18 -3.11125 0.00214 0.02439 0.02155 0.04527 -3.06598 Item Value Threshold Converged? Maximum Force 0.004898 0.000015 NO RMS Force 0.002483 0.000010 NO Maximum Displacement 0.205426 0.000060 NO RMS Displacement 0.057891 0.000040 NO Predicted change in Energy=-2.296497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.329727 0.562161 -0.036938 2 1 0 -3.699917 1.589489 -0.033254 3 1 0 -3.699843 0.044371 -0.924270 4 1 0 -3.609747 0.035838 0.875760 5 6 0 -0.980791 -1.063351 -0.076583 6 6 0 -0.981108 1.411954 1.349782 7 1 0 0.110881 -1.047716 -0.098095 8 1 0 -1.353444 -1.525196 0.837900 9 1 0 -1.355632 -1.578241 -0.963621 10 1 0 -1.354238 0.852603 2.207892 11 1 0 0.110575 1.422404 1.325858 12 1 0 -1.355680 2.437697 1.350135 13 16 0 -1.525094 0.663800 -0.213026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091997 0.000000 3 H 1.091994 1.783620 0.000000 4 H 1.090158 1.802296 1.802303 0.000000 5 C 2.856810 3.799090 3.055956 3.004428 0.000000 6 C 2.856773 3.055525 3.799094 3.004686 2.856861 7 H 3.799109 4.634786 4.049301 3.995693 1.091996 8 H 3.004679 3.995761 3.327818 2.743932 1.090160 9 H 3.055669 4.049169 2.851270 3.327102 1.091995 10 H 3.004359 3.326852 3.995690 2.743903 3.004857 11 H 3.799067 4.049068 4.634797 3.995742 3.055634 12 H 3.055890 2.851082 4.049201 3.327879 3.799132 13 S 1.816050 2.370459 2.370463 2.434250 1.816022 6 7 8 9 10 6 C 0.000000 7 H 3.055939 0.000000 8 H 3.004581 1.802310 0.000000 9 H 3.799127 1.783607 1.802303 0.000000 10 H 1.090162 3.327966 2.744231 3.995935 0.000000 11 H 1.091995 2.851164 3.327130 4.049117 1.802313 12 H 1.091995 4.049231 3.995861 4.634784 1.802297 13 S 1.816046 2.370424 2.434258 2.370413 2.434272 11 12 13 11 H 0.000000 12 H 1.783624 0.000000 13 S 2.370455 2.370418 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9356632 5.9353307 3.6470085 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.2259287916 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.38D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg.chk" B after Tr= 0.015403 0.023226 -0.040317 Rot= 1.000000 0.000000 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683052084 A.U. after 11 cycles NFock= 11 Conv=0.29D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218881 0.000615723 -0.001064191 2 1 -0.001012667 -0.000585469 0.000180765 3 1 -0.001014908 0.000135675 0.000597803 4 1 -0.000024444 -0.000371898 0.000647244 5 6 0.000621458 0.000027590 -0.001070675 6 6 0.000626417 0.000913205 -0.000566379 7 1 -0.000186054 -0.001159469 0.000168869 8 1 -0.000325345 -0.000156082 0.000647374 9 1 0.000497386 -0.000911464 0.000572485 10 1 -0.000322122 -0.000482832 0.000463681 11 1 -0.000186711 0.000434257 0.001086994 12 1 0.000498589 -0.000037386 0.001075952 13 16 0.001047280 0.001578151 -0.002739922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739922 RMS 0.000813765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304159 RMS 0.000967193 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.36D-03 DEPred=-2.30D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 1.4270D+00 7.7190D-01 Trust test= 1.03D+00 RLast= 2.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04153 0.04153 0.04153 0.04613 0.09367 Eigenvalues --- 0.09367 0.09367 0.09838 0.09839 0.09928 Eigenvalues --- 0.14822 0.15513 0.15514 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19512 0.31416 0.31904 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.32491 Eigenvalues --- 0.38259 0.72203 0.72211 RFO step: Lambda=-2.28548429D-04 EMin= 4.15263311D-02 Quartic linear search produced a step of 0.11288. Iteration 1 RMS(Cart)= 0.01502277 RMS(Int)= 0.00021910 Iteration 2 RMS(Cart)= 0.00024739 RMS(Int)= 0.00014623 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06357 -0.00021 -0.00003 -0.00007 -0.00010 2.06347 R2 2.06357 -0.00021 -0.00003 -0.00007 -0.00010 2.06347 R3 2.06010 0.00073 -0.00090 0.00180 0.00090 2.06100 R4 3.43184 0.00230 0.00359 0.00541 0.00900 3.44084 R5 2.06357 -0.00021 -0.00003 -0.00006 -0.00010 2.06348 R6 2.06010 0.00072 -0.00090 0.00176 0.00087 2.06097 R7 2.06357 -0.00021 -0.00003 -0.00007 -0.00010 2.06347 R8 3.43178 0.00230 0.00359 0.00540 0.00899 3.44077 R9 2.06011 0.00072 -0.00090 0.00178 0.00088 2.06099 R10 2.06357 -0.00021 -0.00003 -0.00007 -0.00010 2.06347 R11 2.06357 -0.00021 -0.00003 -0.00007 -0.00010 2.06347 R12 3.43183 0.00230 0.00359 0.00540 0.00899 3.44082 A1 1.91127 -0.00098 0.00138 -0.00310 -0.00179 1.90948 A2 1.94368 -0.00062 0.00381 -0.00391 -0.00014 1.94354 A3 1.85933 0.00167 -0.00204 0.00876 0.00667 1.86600 A4 1.94370 -0.00062 0.00381 -0.00392 -0.00015 1.94355 A5 1.85934 0.00167 -0.00204 0.00876 0.00668 1.86601 A6 1.94276 -0.00094 -0.00512 -0.00555 -0.01071 1.93205 A7 1.94370 -0.00062 0.00381 -0.00390 -0.00014 1.94356 A8 1.91124 -0.00098 0.00138 -0.00310 -0.00178 1.90947 A9 1.85932 0.00167 -0.00204 0.00877 0.00668 1.86600 A10 1.94369 -0.00061 0.00381 -0.00389 -0.00013 1.94356 A11 1.94280 -0.00095 -0.00511 -0.00562 -0.01077 1.93204 A12 1.85931 0.00167 -0.00204 0.00878 0.00669 1.86599 A13 1.94371 -0.00062 0.00381 -0.00393 -0.00016 1.94354 A14 1.94368 -0.00062 0.00381 -0.00390 -0.00013 1.94355 A15 1.94279 -0.00095 -0.00511 -0.00559 -0.01074 1.93205 A16 1.91127 -0.00098 0.00138 -0.00310 -0.00178 1.90949 A17 1.85933 0.00167 -0.00204 0.00877 0.00668 1.86601 A18 1.85929 0.00167 -0.00204 0.00879 0.00670 1.86598 A19 1.81041 -0.00053 -0.00562 -0.00602 -0.01218 1.79823 A20 1.81036 -0.00052 -0.00562 -0.00600 -0.01216 1.79820 A21 1.81046 -0.00054 -0.00562 -0.00609 -0.01225 1.79821 D1 3.06529 -0.00071 -0.00511 -0.00776 -0.01277 3.05252 D2 1.17803 0.00023 0.00555 0.00289 0.00832 1.18635 D3 -1.17871 -0.00023 -0.00554 -0.00287 -0.00829 -1.18700 D4 -3.06597 0.00071 0.00511 0.00778 0.01280 -3.05316 D5 0.94331 -0.00047 -0.00533 -0.00531 -0.01054 0.93277 D6 -0.94396 0.00047 0.00533 0.00534 0.01056 -0.93340 D7 -3.06579 0.00070 0.00511 0.00775 0.01277 -3.05303 D8 -1.17861 -0.00022 -0.00555 -0.00283 -0.00827 -1.18687 D9 -0.94376 0.00046 0.00533 0.00529 0.01051 -0.93325 D10 0.94343 -0.00046 -0.00533 -0.00530 -0.01052 0.93290 D11 1.17825 0.00022 0.00555 0.00284 0.00827 1.18652 D12 3.06544 -0.00070 -0.00511 -0.00775 -0.01276 3.05267 D13 0.94322 -0.00046 -0.00533 -0.00525 -0.01047 0.93275 D14 -0.94400 0.00047 0.00533 0.00535 0.01057 -0.93343 D15 3.06526 -0.00071 -0.00511 -0.00774 -0.01275 3.05251 D16 1.17803 0.00022 0.00555 0.00286 0.00829 1.18633 D17 -1.17875 -0.00022 -0.00554 -0.00282 -0.00825 -1.18701 D18 -3.06598 0.00071 0.00511 0.00778 0.01279 -3.05319 Item Value Threshold Converged? Maximum Force 0.002304 0.000015 NO RMS Force 0.000967 0.000010 NO Maximum Displacement 0.050198 0.000060 NO RMS Displacement 0.015128 0.000040 NO Predicted change in Energy=-1.428493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325252 0.563208 -0.038766 2 1 0 -3.707211 1.586117 -0.028650 3 1 0 -3.707135 0.042041 -0.919041 4 1 0 -3.583184 0.033840 0.879232 5 6 0 -0.981437 -1.058713 -0.078283 6 6 0 -0.981738 1.411101 1.344920 7 1 0 0.110398 -1.055737 -0.093542 8 1 0 -1.364606 -1.500968 0.842067 9 1 0 -1.355117 -1.585952 -0.958464 10 1 0 -1.365335 0.836840 2.189046 11 1 0 0.110098 1.422503 1.335057 12 1 0 -1.355164 2.437103 1.359426 13 16 0 -1.518084 0.674428 -0.231461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091942 0.000000 3 H 1.091941 1.782405 0.000000 4 H 1.090633 1.802553 1.802559 0.000000 5 C 2.850555 3.798346 3.057444 2.979865 0.000000 6 C 2.850538 3.057045 3.798372 2.980139 2.850524 7 H 3.798378 4.643031 4.057107 3.971903 1.091945 8 H 2.980071 3.971905 3.312071 2.697981 1.090620 9 H 3.057150 4.056959 2.860752 3.311364 1.091942 10 H 2.979815 3.311189 3.971893 2.698013 2.980147 11 H 3.798343 4.056885 4.643049 3.971963 3.057026 12 H 3.057396 2.860605 4.057032 3.312150 3.798343 13 S 1.820813 2.380039 2.380047 2.430768 1.820778 6 7 8 9 10 6 C 0.000000 7 H 3.057323 0.000000 8 H 2.979864 1.802562 0.000000 9 H 3.798330 1.782400 1.802560 0.000000 10 H 1.090628 3.312075 2.698091 3.972007 0.000000 11 H 1.091940 2.860519 3.311265 4.056833 1.802554 12 H 1.091943 4.056960 3.971921 4.643015 1.802558 13 S 1.820805 2.380010 2.430713 2.380002 2.430754 11 12 13 11 H 0.000000 12 H 1.782414 0.000000 13 S 2.380036 2.380019 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9168271 5.9167048 3.6616722 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0424560127 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.32D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg.chk" B after Tr= 0.005324 0.008072 -0.014004 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683238793 A.U. after 11 cycles NFock= 11 Conv=0.25D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389098 0.000565737 -0.000978398 2 1 -0.000449331 -0.000410277 0.000275861 3 1 -0.000450549 -0.000033471 0.000494304 4 1 -0.000335358 -0.000161899 0.000284635 5 6 0.000365726 0.000582274 -0.000980997 6 6 0.000368190 0.000556391 -0.000995180 7 1 -0.000220876 -0.000571697 0.000273635 8 1 -0.000030625 -0.000380934 0.000281801 9 1 0.000138136 -0.000442578 0.000485826 10 1 -0.000028920 -0.000051642 0.000467067 11 1 -0.000219225 0.000049078 0.000629927 12 1 0.000139590 -0.000198565 0.000625943 13 16 0.000334144 0.000497583 -0.000864424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995180 RMS 0.000474123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851524 RMS 0.000430348 Search for a local minimum. Step number 6 out of a maximum of 61 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 4 5 6 DE= -1.87D-04 DEPred=-1.43D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 1.4270D+00 1.7417D-01 Trust test= 1.31D+00 RLast= 5.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04153 0.04153 0.04153 0.04357 0.09405 Eigenvalues --- 0.09405 0.09405 0.09637 0.09796 0.09796 Eigenvalues --- 0.15314 0.15315 0.15931 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16686 0.31423 0.31904 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.32618 Eigenvalues --- 0.33801 0.72203 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.31699126D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48098 -0.48098 Iteration 1 RMS(Cart)= 0.00662641 RMS(Int)= 0.00005172 Iteration 2 RMS(Cart)= 0.00005742 RMS(Int)= 0.00003418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 -0.00023 -0.00005 -0.00056 -0.00061 2.06286 R2 2.06347 -0.00022 -0.00005 -0.00056 -0.00061 2.06286 R3 2.06100 0.00040 0.00043 0.00077 0.00121 2.06220 R4 3.44084 0.00085 0.00433 -0.00045 0.00388 3.44472 R5 2.06348 -0.00023 -0.00005 -0.00056 -0.00061 2.06287 R6 2.06097 0.00040 0.00042 0.00080 0.00122 2.06219 R7 2.06347 -0.00023 -0.00005 -0.00056 -0.00061 2.06286 R8 3.44077 0.00085 0.00432 -0.00045 0.00388 3.44465 R9 2.06099 0.00040 0.00042 0.00079 0.00121 2.06220 R10 2.06347 -0.00023 -0.00005 -0.00056 -0.00061 2.06286 R11 2.06347 -0.00023 -0.00005 -0.00056 -0.00061 2.06286 R12 3.44082 0.00085 0.00433 -0.00045 0.00388 3.44470 A1 1.90948 -0.00039 -0.00086 0.00033 -0.00057 1.90891 A2 1.94354 -0.00053 -0.00007 -0.00330 -0.00336 1.94017 A3 1.86600 0.00078 0.00321 0.00213 0.00533 1.87133 A4 1.94355 -0.00053 -0.00007 -0.00330 -0.00336 1.94019 A5 1.86601 0.00078 0.00321 0.00213 0.00533 1.87134 A6 1.93205 0.00000 -0.00515 0.00244 -0.00271 1.92935 A7 1.94356 -0.00054 -0.00007 -0.00331 -0.00337 1.94019 A8 1.90947 -0.00039 -0.00086 0.00032 -0.00058 1.90889 A9 1.86600 0.00078 0.00321 0.00211 0.00531 1.87131 A10 1.94356 -0.00054 -0.00006 -0.00333 -0.00338 1.94018 A11 1.93204 0.00000 -0.00518 0.00251 -0.00266 1.92937 A12 1.86599 0.00078 0.00322 0.00213 0.00533 1.87133 A13 1.94354 -0.00053 -0.00008 -0.00330 -0.00337 1.94018 A14 1.94355 -0.00054 -0.00006 -0.00333 -0.00338 1.94017 A15 1.93205 0.00000 -0.00517 0.00247 -0.00269 1.92936 A16 1.90949 -0.00039 -0.00086 0.00033 -0.00057 1.90892 A17 1.86601 0.00078 0.00321 0.00212 0.00532 1.87133 A18 1.86598 0.00078 0.00322 0.00214 0.00535 1.87133 A19 1.79823 -0.00015 -0.00586 0.00083 -0.00514 1.79309 A20 1.79820 -0.00015 -0.00585 0.00081 -0.00515 1.79305 A21 1.79821 -0.00015 -0.00589 0.00088 -0.00512 1.79309 D1 3.05252 -0.00029 -0.00614 -0.00051 -0.00666 3.04586 D2 1.18635 -0.00004 0.00400 -0.00197 0.00199 1.18835 D3 -1.18700 0.00004 -0.00399 0.00199 -0.00195 -1.18896 D4 -3.05316 0.00029 0.00616 0.00054 0.00669 -3.04647 D5 0.93277 -0.00012 -0.00507 0.00074 -0.00430 0.92847 D6 -0.93340 0.00012 0.00508 -0.00071 0.00435 -0.92905 D7 -3.05303 0.00029 0.00614 0.00055 0.00669 -3.04634 D8 -1.18687 0.00004 -0.00398 0.00195 -0.00198 -1.18885 D9 -0.93325 0.00013 0.00505 -0.00069 0.00435 -0.92891 D10 0.93290 -0.00012 -0.00506 0.00072 -0.00432 0.92858 D11 1.18652 -0.00004 0.00398 -0.00193 0.00200 1.18852 D12 3.05267 -0.00029 -0.00614 -0.00053 -0.00666 3.04601 D13 0.93275 -0.00012 -0.00504 0.00069 -0.00432 0.92842 D14 -0.93343 0.00013 0.00508 -0.00072 0.00434 -0.92910 D15 3.05251 -0.00029 -0.00613 -0.00054 -0.00667 3.04583 D16 1.18633 -0.00004 0.00399 -0.00196 0.00199 1.18832 D17 -1.18701 0.00004 -0.00397 0.00195 -0.00197 -1.18898 D18 -3.05319 0.00029 0.00615 0.00054 0.00669 -3.04650 Item Value Threshold Converged? Maximum Force 0.000852 0.000015 NO RMS Force 0.000430 0.000010 NO Maximum Displacement 0.018173 0.000060 NO RMS Displacement 0.006637 0.000040 NO Predicted change in Energy=-3.255386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322922 0.564312 -0.040668 2 1 0 -3.712060 1.584112 -0.026066 3 1 0 -3.711991 0.040783 -0.915983 4 1 0 -3.573567 0.033766 0.879425 5 6 0 -0.981277 -1.056128 -0.080157 6 6 0 -0.981581 1.411425 1.341739 7 1 0 0.110281 -1.061031 -0.091022 8 1 0 -1.368083 -1.492071 0.842446 9 1 0 -1.354488 -1.590985 -0.955528 10 1 0 -1.368808 0.832026 2.181512 11 1 0 0.109977 1.422987 1.340896 12 1 0 -1.354556 2.437081 1.365272 13 16 0 -1.514692 0.679534 -0.240326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091620 0.000000 3 H 1.091620 1.781521 0.000000 4 H 1.091271 1.800741 1.800750 0.000000 5 C 2.847927 3.798811 3.059186 2.971302 0.000000 6 C 2.847899 3.058795 3.798830 2.971544 2.847913 7 H 3.798837 4.648795 4.062552 3.963721 1.091623 8 H 2.971531 3.963766 3.306905 2.682109 1.091266 9 H 3.058923 4.062424 2.867413 3.306234 1.091619 10 H 2.971249 3.306035 3.963717 2.682092 2.971608 11 H 3.798795 4.062328 4.648810 3.963759 3.058797 12 H 3.059150 2.867264 4.062496 3.306959 3.798830 13 S 1.822865 2.385916 2.385925 2.431013 1.822829 6 7 8 9 10 6 C 0.000000 7 H 3.059086 0.000000 8 H 2.971357 1.800754 0.000000 9 H 3.798811 1.781508 1.800744 0.000000 10 H 1.091268 3.306929 2.682262 3.963864 0.000000 11 H 1.091619 2.867182 3.306157 4.062296 1.800742 12 H 1.091620 4.062429 3.963806 4.648810 1.800736 13 S 1.822855 2.385875 2.430999 2.385883 2.431015 11 12 13 11 H 0.000000 12 H 1.781527 0.000000 13 S 2.385903 2.385908 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9065423 5.9064327 3.6663552 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9333240999 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg.chk" B after Tr= 0.002817 0.004243 -0.007370 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683273447 A.U. after 9 cycles NFock= 9 Conv=0.27D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154496 0.000148356 -0.000256118 2 1 -0.000022658 -0.000030274 0.000119833 3 1 -0.000023774 -0.000088378 0.000087975 4 1 -0.000092932 -0.000009376 0.000020142 5 6 0.000075965 0.000201957 -0.000252918 6 6 0.000079519 0.000117512 -0.000302414 7 1 -0.000018739 -0.000036532 0.000121535 8 1 0.000021289 -0.000093234 0.000017824 9 1 -0.000074005 -0.000055008 0.000088311 10 1 0.000021757 0.000031658 0.000088527 11 1 -0.000017513 -0.000087549 0.000090793 12 1 -0.000072176 -0.000048965 0.000090467 13 16 -0.000031227 -0.000050166 0.000086043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302414 RMS 0.000109668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108528 RMS 0.000055145 Search for a local minimum. Step number 7 out of a maximum of 61 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 4 5 6 7 DE= -3.47D-05 DEPred=-3.26D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 1.4270D+00 8.4614D-02 Trust test= 1.06D+00 RLast= 2.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04153 0.04153 0.04153 0.04317 0.08910 Eigenvalues --- 0.09406 0.09406 0.09406 0.09755 0.09756 Eigenvalues --- 0.14528 0.15233 0.15233 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16958 0.31443 0.31904 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.32564 Eigenvalues --- 0.33799 0.72203 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.68761693D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25792 -0.38515 0.12723 Iteration 1 RMS(Cart)= 0.00047735 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06286 -0.00002 -0.00014 0.00010 -0.00004 2.06282 R2 2.06286 -0.00002 -0.00014 0.00010 -0.00004 2.06282 R3 2.06220 0.00004 0.00020 0.00000 0.00019 2.06240 R4 3.44472 -0.00002 -0.00015 -0.00011 -0.00025 3.44446 R5 2.06287 -0.00002 -0.00014 0.00010 -0.00004 2.06283 R6 2.06219 0.00004 0.00020 -0.00001 0.00019 2.06239 R7 2.06286 -0.00002 -0.00014 0.00010 -0.00004 2.06282 R8 3.44465 -0.00002 -0.00014 -0.00011 -0.00025 3.44439 R9 2.06220 0.00004 0.00020 0.00000 0.00020 2.06239 R10 2.06286 -0.00002 -0.00014 0.00010 -0.00004 2.06282 R11 2.06286 -0.00002 -0.00014 0.00010 -0.00004 2.06282 R12 3.44470 -0.00002 -0.00014 -0.00011 -0.00025 3.44444 A1 1.90891 0.00004 0.00008 0.00063 0.00071 1.90962 A2 1.94017 -0.00011 -0.00085 -0.00019 -0.00104 1.93913 A3 1.87133 0.00006 0.00053 0.00002 0.00055 1.87188 A4 1.94019 -0.00011 -0.00085 -0.00019 -0.00104 1.93915 A5 1.87134 0.00006 0.00053 0.00003 0.00056 1.87190 A6 1.92935 0.00007 0.00066 -0.00028 0.00038 1.92973 A7 1.94019 -0.00011 -0.00085 -0.00019 -0.00104 1.93915 A8 1.90889 0.00004 0.00008 0.00063 0.00071 1.90960 A9 1.87131 0.00006 0.00052 0.00003 0.00055 1.87186 A10 1.94018 -0.00011 -0.00086 -0.00019 -0.00105 1.93914 A11 1.92937 0.00007 0.00068 -0.00027 0.00041 1.92979 A12 1.87133 0.00006 0.00052 0.00001 0.00053 1.87186 A13 1.94018 -0.00011 -0.00085 -0.00019 -0.00104 1.93914 A14 1.94017 -0.00011 -0.00086 -0.00019 -0.00105 1.93912 A15 1.92936 0.00007 0.00067 -0.00027 0.00040 1.92976 A16 1.90892 0.00004 0.00008 0.00063 0.00071 1.90963 A17 1.87133 0.00006 0.00052 0.00003 0.00056 1.87188 A18 1.87133 0.00006 0.00053 0.00001 0.00053 1.87186 A19 1.79309 0.00001 0.00022 -0.00004 0.00022 1.79331 A20 1.79305 0.00001 0.00022 -0.00005 0.00021 1.79326 A21 1.79309 0.00001 0.00024 -0.00004 0.00023 1.79332 D1 3.04586 -0.00004 -0.00009 -0.00040 -0.00049 3.04537 D2 1.18835 -0.00006 -0.00055 -0.00034 -0.00087 1.18747 D3 -1.18896 0.00006 0.00055 0.00036 0.00090 -1.18805 D4 -3.04647 0.00005 0.00010 0.00042 0.00052 -3.04595 D5 0.92847 0.00001 0.00023 -0.00002 0.00021 0.92867 D6 -0.92905 -0.00001 -0.00022 0.00005 -0.00017 -0.92922 D7 -3.04634 0.00005 0.00010 0.00042 0.00052 -3.04582 D8 -1.18885 0.00006 0.00054 0.00035 0.00088 -1.18797 D9 -0.92891 -0.00001 -0.00022 0.00005 -0.00016 -0.92907 D10 0.92858 0.00001 0.00022 -0.00002 0.00020 0.92878 D11 1.18852 -0.00006 -0.00054 -0.00033 -0.00086 1.18766 D12 3.04601 -0.00005 -0.00009 -0.00040 -0.00050 3.04551 D13 0.92842 0.00001 0.00022 -0.00005 0.00017 0.92859 D14 -0.92910 -0.00001 -0.00023 0.00002 -0.00020 -0.92930 D15 3.04583 -0.00005 -0.00010 -0.00041 -0.00051 3.04532 D16 1.18832 -0.00006 -0.00054 -0.00035 -0.00088 1.18744 D17 -1.18898 0.00006 0.00054 0.00034 0.00087 -1.18810 D18 -3.04650 0.00005 0.00010 0.00041 0.00051 -3.04599 Item Value Threshold Converged? Maximum Force 0.000109 0.000015 NO RMS Force 0.000055 0.000010 NO Maximum Displacement 0.001101 0.000060 NO RMS Displacement 0.000477 0.000040 NO Predicted change in Energy=-7.149392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322799 0.564523 -0.041021 2 1 0 -3.712313 1.584145 -0.025709 3 1 0 -3.712257 0.040442 -0.915805 4 1 0 -3.574068 0.034017 0.879046 5 6 0 -0.981130 -1.055950 -0.080527 6 6 0 -0.981439 1.411650 1.341398 7 1 0 0.110412 -1.061288 -0.090665 8 1 0 -1.367701 -1.492506 0.842006 9 1 0 -1.354692 -1.591336 -0.955398 10 1 0 -1.368441 0.832609 2.181655 11 1 0 0.110101 1.422810 1.341304 12 1 0 -1.354778 2.437134 1.365642 13 16 0 -1.514659 0.679564 -0.240385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091597 0.000000 3 H 1.091597 1.781934 0.000000 4 H 1.091373 1.800163 1.800174 0.000000 5 C 2.847966 3.799009 3.059219 2.971891 0.000000 6 C 2.847925 3.058825 3.799019 2.972098 2.847968 7 H 3.799035 4.649275 4.062938 3.964268 1.091602 8 H 2.972123 3.964330 3.307079 2.683226 1.091368 9 H 3.058964 4.062804 2.867469 3.306446 1.091598 10 H 2.971814 3.306206 3.964248 2.683157 2.972227 11 H 3.798985 4.062709 4.649291 3.964282 3.058863 12 H 3.059164 2.867302 4.062861 3.307113 3.799033 13 S 1.822732 2.386218 2.386232 2.431259 1.822695 6 7 8 9 10 6 C 0.000000 7 H 3.059145 0.000000 8 H 2.971988 1.800178 0.000000 9 H 3.799015 1.781921 1.800166 0.000000 10 H 1.091371 3.307158 2.683434 3.964442 0.000000 11 H 1.091597 2.867278 3.306397 4.062701 1.800170 12 H 1.091598 4.062828 3.964395 4.649280 1.800157 13 S 1.822721 2.386176 2.431266 2.386173 2.431272 11 12 13 11 H 0.000000 12 H 1.781941 0.000000 13 S 2.386211 2.386198 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9067479 5.9065565 3.6659539 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9331458611 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg.chk" B after Tr= 0.000112 0.000152 -0.000272 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274321 A.U. after 8 cycles NFock= 8 Conv=0.14D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010063 0.000027063 -0.000045787 2 1 0.000013676 -0.000000787 0.000025492 3 1 0.000012727 -0.000021576 0.000015207 4 1 -0.000002201 -0.000000421 0.000004139 5 6 0.000019032 0.000019964 -0.000046092 6 6 0.000021296 0.000029040 -0.000040942 7 1 -0.000006723 0.000009345 0.000027700 8 1 -0.000003144 -0.000002965 0.000004422 9 1 -0.000025347 0.000003310 0.000016058 10 1 -0.000001601 -0.000001424 0.000004142 11 1 -0.000005279 -0.000029566 0.000004049 12 1 -0.000023307 -0.000015388 0.000003705 13 16 -0.000009193 -0.000016595 0.000027907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046092 RMS 0.000019761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034741 RMS 0.000013202 Search for a local minimum. Step number 8 out of a maximum of 61 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 4 5 6 7 8 DE= -8.75D-07 DEPred=-7.15D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.14D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.04151 0.04153 0.04153 0.04299 0.06684 Eigenvalues --- 0.09404 0.09404 0.09404 0.09750 0.09750 Eigenvalues --- 0.15108 0.15236 0.15238 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17653 0.31329 0.31904 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.32528 Eigenvalues --- 0.35269 0.72203 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.39315230D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45565 -0.55587 0.15025 -0.05002 Iteration 1 RMS(Cart)= 0.00021587 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06282 -0.00001 0.00004 -0.00007 -0.00003 2.06279 R2 2.06282 -0.00001 0.00004 -0.00007 -0.00003 2.06279 R3 2.06240 0.00000 0.00001 0.00003 0.00004 2.06243 R4 3.44446 -0.00003 -0.00005 -0.00005 -0.00011 3.44436 R5 2.06283 -0.00001 0.00004 -0.00007 -0.00003 2.06280 R6 2.06239 0.00000 0.00001 0.00003 0.00004 2.06243 R7 2.06282 -0.00001 0.00004 -0.00007 -0.00003 2.06279 R8 3.44439 -0.00003 -0.00005 -0.00005 -0.00011 3.44428 R9 2.06239 0.00000 0.00001 0.00003 0.00004 2.06243 R10 2.06282 -0.00001 0.00004 -0.00007 -0.00003 2.06279 R11 2.06282 -0.00001 0.00004 -0.00007 -0.00003 2.06279 R12 3.44444 -0.00003 -0.00005 -0.00005 -0.00011 3.44434 A1 1.90962 0.00003 0.00029 0.00007 0.00036 1.90999 A2 1.93913 -0.00001 -0.00015 -0.00001 -0.00015 1.93898 A3 1.87188 -0.00001 0.00005 -0.00003 0.00002 1.87190 A4 1.93915 -0.00001 -0.00014 -0.00001 -0.00015 1.93899 A5 1.87190 -0.00001 0.00005 -0.00003 0.00002 1.87192 A6 1.92973 0.00000 -0.00009 0.00001 -0.00008 1.92965 A7 1.93915 -0.00001 -0.00014 -0.00001 -0.00015 1.93900 A8 1.90960 0.00003 0.00029 0.00007 0.00036 1.90995 A9 1.87186 -0.00001 0.00005 -0.00003 0.00002 1.87188 A10 1.93914 -0.00001 -0.00014 -0.00001 -0.00015 1.93899 A11 1.92979 0.00000 -0.00008 0.00000 -0.00008 1.92971 A12 1.87186 -0.00001 0.00004 -0.00002 0.00002 1.87188 A13 1.93914 -0.00001 -0.00014 -0.00001 -0.00015 1.93899 A14 1.93912 -0.00001 -0.00015 -0.00001 -0.00015 1.93897 A15 1.92976 0.00000 -0.00009 0.00000 -0.00008 1.92968 A16 1.90963 0.00003 0.00029 0.00007 0.00036 1.90999 A17 1.87188 -0.00001 0.00005 -0.00003 0.00002 1.87191 A18 1.87186 -0.00001 0.00004 -0.00002 0.00002 1.87188 A19 1.79331 0.00000 0.00001 -0.00008 -0.00009 1.79323 A20 1.79326 0.00000 0.00000 -0.00008 -0.00009 1.79317 A21 1.79332 0.00000 0.00001 -0.00007 -0.00008 1.79324 D1 3.04537 -0.00002 -0.00020 -0.00008 -0.00027 3.04510 D2 1.18747 -0.00001 -0.00018 0.00005 -0.00014 1.18734 D3 -1.18805 0.00001 0.00019 -0.00002 0.00017 -1.18788 D4 -3.04595 0.00002 0.00021 0.00010 0.00031 -3.04564 D5 0.92867 0.00000 0.00000 -0.00005 -0.00005 0.92862 D6 -0.92922 0.00000 0.00002 0.00007 0.00009 -0.92913 D7 -3.04582 0.00002 0.00021 0.00010 0.00031 -3.04551 D8 -1.18797 0.00001 0.00019 -0.00003 0.00016 -1.18781 D9 -0.92907 0.00000 0.00002 0.00007 0.00009 -0.92898 D10 0.92878 0.00000 0.00000 -0.00005 -0.00006 0.92872 D11 1.18766 -0.00001 -0.00018 0.00005 -0.00013 1.18753 D12 3.04551 -0.00002 -0.00020 -0.00008 -0.00028 3.04523 D13 0.92859 0.00000 -0.00002 -0.00007 -0.00008 0.92851 D14 -0.92930 0.00000 0.00000 0.00006 0.00006 -0.92924 D15 3.04532 -0.00002 -0.00020 -0.00009 -0.00030 3.04503 D16 1.18744 -0.00001 -0.00018 0.00003 -0.00015 1.18728 D17 -1.18810 0.00001 0.00018 -0.00004 0.00014 -1.18796 D18 -3.04599 0.00002 0.00020 0.00009 0.00029 -3.04570 Item Value Threshold Converged? Maximum Force 0.000035 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000560 0.000060 NO RMS Displacement 0.000216 0.000040 NO Predicted change in Energy=-3.576974D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322663 0.564553 -0.041069 2 1 0 -3.712201 1.584144 -0.025518 3 1 0 -3.712148 0.040253 -0.915688 4 1 0 -3.573772 0.034035 0.879058 5 6 0 -0.981149 -1.055817 -0.080586 6 6 0 -0.981459 1.411628 1.341255 7 1 0 0.110377 -1.061194 -0.090457 8 1 0 -1.367815 -1.492245 0.841992 9 1 0 -1.354879 -1.591290 -0.955310 10 1 0 -1.368552 0.832479 2.181422 11 1 0 0.110065 1.422586 1.341329 12 1 0 -1.354975 2.437026 1.365654 13 16 0 -1.514595 0.679653 -0.240542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091580 0.000000 3 H 1.091580 1.782134 0.000000 4 H 1.091393 1.800072 1.800083 0.000000 5 C 2.847779 3.798825 3.058941 2.971596 0.000000 6 C 2.847735 3.058559 3.798831 2.971780 2.847791 7 H 3.798850 4.649100 4.062744 3.963892 1.091584 8 H 2.971809 3.963948 3.306643 2.682750 1.091389 9 H 3.058704 4.062618 2.867093 3.306066 1.091581 10 H 2.971498 3.305794 3.963856 2.682659 2.971939 11 H 3.798798 4.062523 4.649116 3.963890 3.058606 12 H 3.058892 2.866929 4.062672 3.306691 3.798856 13 S 1.822676 2.386171 2.386187 2.431159 1.822637 6 7 8 9 10 6 C 0.000000 7 H 3.058882 0.000000 8 H 2.971702 1.800088 0.000000 9 H 3.798838 1.782119 1.800075 0.000000 10 H 1.091391 3.306760 2.682986 3.964080 0.000000 11 H 1.091579 2.866911 3.306010 4.062519 1.800080 12 H 1.091581 4.062642 3.964032 4.649108 1.800064 13 S 1.822664 2.386128 2.431165 2.386124 2.431171 11 12 13 11 H 0.000000 12 H 1.782140 0.000000 13 S 2.386166 2.386148 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9072126 5.9069794 3.6664386 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9398800958 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg.chk" B after Tr= 0.000063 0.000090 -0.000160 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274366 A.U. after 7 cycles NFock= 7 Conv=0.38D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004931 0.000000856 -0.000000110 2 1 0.000000404 0.000003655 -0.000000551 3 1 -0.000000461 -0.000001287 -0.000001803 4 1 0.000002255 0.000002845 -0.000001718 5 6 -0.000002727 0.000004955 0.000000282 6 6 -0.000000754 -0.000003254 -0.000004814 7 1 0.000001759 -0.000001077 0.000001572 8 1 -0.000001434 0.000002308 -0.000001377 9 1 -0.000002331 -0.000001643 -0.000001431 10 1 0.000000080 0.000000681 -0.000003271 11 1 0.000003288 -0.000001737 -0.000000176 12 1 -0.000000075 0.000002231 -0.000000877 13 16 -0.000004934 -0.000008533 0.000014273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014273 RMS 0.000003524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007749 RMS 0.000002318 Search for a local minimum. Step number 9 out of a maximum of 61 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 4 5 6 7 8 9 DE= -4.48D-08 DEPred=-3.58D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.13D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.04119 0.04153 0.04153 0.04378 0.06207 Eigenvalues --- 0.09405 0.09405 0.09405 0.09749 0.09749 Eigenvalues --- 0.15233 0.15235 0.15256 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16598 0.30292 0.31904 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.32241 Eigenvalues --- 0.33175 0.72202 0.72211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94379 0.12250 -0.08359 0.02442 -0.00711 Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R2 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R3 2.06243 0.00000 0.00000 0.00000 -0.00001 2.06243 R4 3.44436 -0.00001 -0.00001 -0.00002 -0.00003 3.44433 R5 2.06280 0.00000 0.00001 0.00000 0.00001 2.06280 R6 2.06243 0.00000 0.00000 0.00000 -0.00001 2.06242 R7 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R8 3.44428 -0.00001 -0.00001 -0.00002 -0.00003 3.44425 R9 2.06243 0.00000 0.00000 0.00000 -0.00001 2.06242 R10 2.06279 0.00000 0.00001 0.00000 0.00001 2.06279 R11 2.06279 0.00000 0.00001 0.00000 0.00001 2.06280 R12 3.44434 -0.00001 -0.00001 -0.00002 -0.00003 3.44430 A1 1.90999 0.00000 0.00002 -0.00001 0.00002 1.91000 A2 1.93898 0.00000 0.00000 0.00000 0.00000 1.93897 A3 1.87190 0.00000 -0.00001 0.00001 0.00000 1.87190 A4 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A5 1.87192 0.00000 -0.00001 0.00001 0.00000 1.87192 A6 1.92965 0.00000 0.00000 -0.00001 -0.00001 1.92964 A7 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A8 1.90995 0.00000 0.00002 -0.00001 0.00001 1.90997 A9 1.87188 0.00000 -0.00001 0.00001 0.00000 1.87189 A10 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A11 1.92971 0.00000 0.00000 -0.00001 -0.00001 1.92970 A12 1.87188 0.00000 -0.00001 0.00001 0.00000 1.87188 A13 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A14 1.93897 0.00000 0.00000 0.00000 0.00000 1.93896 A15 1.92968 0.00000 0.00000 -0.00001 -0.00001 1.92967 A16 1.90999 0.00000 0.00002 -0.00001 0.00002 1.91001 A17 1.87191 0.00000 -0.00001 0.00001 0.00000 1.87191 A18 1.87188 0.00000 -0.00001 0.00001 0.00000 1.87188 A19 1.79323 0.00000 0.00002 0.00000 0.00002 1.79325 A20 1.79317 0.00000 0.00002 0.00000 0.00002 1.79319 A21 1.79324 0.00000 0.00002 0.00000 0.00002 1.79327 D1 3.04510 0.00000 0.00001 0.00001 0.00002 3.04512 D2 1.18734 0.00000 -0.00003 0.00001 -0.00002 1.18732 D3 -1.18788 0.00000 0.00002 0.00001 0.00004 -1.18784 D4 -3.04564 0.00000 -0.00001 0.00001 0.00000 -3.04564 D5 0.92862 0.00000 0.00002 0.00001 0.00003 0.92865 D6 -0.92913 0.00000 -0.00002 0.00001 -0.00001 -0.92914 D7 -3.04551 0.00000 -0.00001 0.00001 0.00000 -3.04551 D8 -1.18781 0.00000 0.00002 0.00001 0.00004 -1.18777 D9 -0.92898 0.00000 -0.00002 0.00001 -0.00001 -0.92899 D10 0.92872 0.00000 0.00002 0.00001 0.00003 0.92875 D11 1.18753 0.00000 -0.00003 0.00001 -0.00002 1.18751 D12 3.04523 0.00000 0.00001 0.00001 0.00002 3.04525 D13 0.92851 0.00000 0.00002 0.00000 0.00002 0.92852 D14 -0.92924 0.00000 -0.00002 -0.00001 -0.00002 -0.92926 D15 3.04503 0.00000 0.00001 0.00000 0.00001 3.04503 D16 1.18728 0.00000 -0.00003 -0.00001 -0.00003 1.18725 D17 -1.18796 0.00000 0.00003 0.00000 0.00002 -1.18793 D18 -3.04570 0.00000 -0.00001 -0.00001 -0.00001 -3.04572 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000060 0.000060 NO RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-7.722336D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322664 0.564554 -0.041068 2 1 0 -3.712194 1.584151 -0.025523 3 1 0 -3.712139 0.040238 -0.915686 4 1 0 -3.573779 0.034047 0.879060 5 6 0 -0.981149 -1.055816 -0.080588 6 6 0 -0.981458 1.411628 1.341255 7 1 0 0.110381 -1.061182 -0.090449 8 1 0 -1.367815 -1.492256 0.841979 9 1 0 -1.354880 -1.591279 -0.955323 10 1 0 -1.368549 0.832489 2.181425 11 1 0 0.110069 1.422575 1.341323 12 1 0 -1.354981 2.437027 1.365644 13 16 0 -1.514608 0.679635 -0.240510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091583 1.782149 0.000000 4 H 1.091390 1.800070 1.800082 0.000000 5 C 2.847780 3.798824 3.058927 2.971609 0.000000 6 C 2.847735 3.058556 3.798830 2.971781 2.847792 7 H 3.798849 4.649095 4.062734 3.963901 1.091588 8 H 2.971813 3.963956 3.306627 2.682769 1.091385 9 H 3.058700 4.062611 2.867070 3.306078 1.091584 10 H 2.971503 3.305797 3.963859 2.682668 2.971949 11 H 3.798798 4.062521 4.649110 3.963892 3.058596 12 H 3.058885 2.866915 4.062667 3.306682 3.798854 13 S 1.822659 2.386159 2.386176 2.431133 1.822620 6 7 8 9 10 6 C 0.000000 7 H 3.058869 0.000000 8 H 2.971715 1.800087 0.000000 9 H 3.798837 1.782134 1.800074 0.000000 10 H 1.091388 3.306756 2.683012 3.964092 0.000000 11 H 1.091583 2.866883 3.306014 4.062509 1.800079 12 H 1.091585 4.062630 3.964045 4.649101 1.800063 13 S 1.822647 2.386116 2.431140 2.386110 2.431145 11 12 13 11 H 0.000000 12 H 1.782155 0.000000 13 S 2.386154 2.386135 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9072966 5.9070622 3.6664383 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9408265847 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc3_opt_631g_dp_pg.chk" B after Tr= -0.000008 -0.000011 0.000019 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962651. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274367 A.U. after 6 cycles NFock= 6 Conv=0.42D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001991 0.000000445 0.000000589 2 1 0.000000601 0.000001208 -0.000001539 3 1 -0.000000270 0.000000830 -0.000000194 4 1 -0.000000063 0.000001751 0.000000100 5 6 -0.000001962 0.000001751 0.000000742 6 6 -0.000000069 -0.000002098 -0.000001856 7 1 -0.000000706 -0.000001717 0.000000600 8 1 -0.000001601 -0.000000163 0.000000477 9 1 -0.000000368 -0.000000852 0.000000222 10 1 -0.000000025 0.000000363 -0.000000229 11 1 0.000000811 -0.000000578 -0.000000096 12 1 0.000001914 0.000000413 -0.000000743 13 16 -0.000000253 -0.000001354 0.000001926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000001093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002199 RMS 0.000000529 Search for a local minimum. Step number 10 out of a maximum of 61 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 4 5 6 7 8 9 10 DE= -8.25D-10 DEPred=-7.72D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.23D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.03743 0.04153 0.04153 0.04505 0.06801 Eigenvalues --- 0.09404 0.09405 0.09405 0.09749 0.09749 Eigenvalues --- 0.14963 0.15235 0.15236 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.17069 0.26332 0.31904 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.31979 Eigenvalues --- 0.33354 0.72175 0.72210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.16448 -0.17126 0.00618 0.00071 -0.00010 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R2 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R3 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R4 3.44433 0.00000 0.00000 0.00000 -0.00001 3.44432 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R7 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R8 3.44425 0.00000 0.00000 -0.00001 -0.00001 3.44424 R9 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R12 3.44430 0.00000 0.00000 -0.00001 -0.00001 3.44429 A1 1.91000 0.00000 0.00000 0.00000 0.00000 1.91000 A2 1.93897 0.00000 0.00000 0.00000 0.00000 1.93898 A3 1.87190 0.00000 0.00000 0.00000 0.00000 1.87190 A4 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A5 1.87192 0.00000 0.00000 0.00000 0.00000 1.87192 A6 1.92964 0.00000 0.00000 0.00000 0.00000 1.92964 A7 1.93900 0.00000 0.00000 0.00000 0.00000 1.93900 A8 1.90997 0.00000 0.00000 0.00000 0.00000 1.90996 A9 1.87189 0.00000 0.00000 0.00000 0.00000 1.87189 A10 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A11 1.92970 0.00000 0.00000 0.00000 0.00000 1.92970 A12 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A13 1.93899 0.00000 0.00000 0.00000 0.00000 1.93899 A14 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A15 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A16 1.91001 0.00000 0.00000 0.00000 0.00000 1.91000 A17 1.87191 0.00000 0.00000 0.00000 0.00000 1.87191 A18 1.87188 0.00000 0.00000 0.00000 0.00000 1.87188 A19 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A20 1.79319 0.00000 0.00000 0.00000 0.00000 1.79319 A21 1.79327 0.00000 0.00000 0.00000 0.00000 1.79327 D1 3.04512 0.00000 0.00000 0.00001 0.00002 3.04513 D2 1.18732 0.00000 0.00000 0.00001 0.00001 1.18733 D3 -1.18784 0.00000 0.00000 0.00001 0.00001 -1.18783 D4 -3.04564 0.00000 0.00000 0.00001 0.00001 -3.04563 D5 0.92865 0.00000 0.00000 0.00001 0.00001 0.92867 D6 -0.92914 0.00000 0.00000 0.00001 0.00001 -0.92913 D7 -3.04551 0.00000 0.00000 0.00001 0.00001 -3.04550 D8 -1.18777 0.00000 0.00000 0.00001 0.00001 -1.18776 D9 -0.92899 0.00000 0.00000 0.00001 0.00001 -0.92898 D10 0.92875 0.00000 0.00000 0.00001 0.00001 0.92876 D11 1.18751 0.00000 0.00000 0.00001 0.00001 1.18752 D12 3.04525 0.00000 0.00000 0.00001 0.00001 3.04526 D13 0.92852 0.00000 0.00000 -0.00001 0.00000 0.92852 D14 -0.92926 0.00000 0.00000 0.00000 -0.00001 -0.92927 D15 3.04503 0.00000 0.00000 0.00000 0.00000 3.04503 D16 1.18725 0.00000 0.00000 0.00000 0.00000 1.18725 D17 -1.18793 0.00000 0.00000 -0.00001 0.00000 -1.18794 D18 -3.04572 0.00000 0.00000 0.00000 -0.00001 -3.04572 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-5.948627D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0916 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8226 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0914 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(6,13) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.435 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.095 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2519 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0961 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2531 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.56 -DE/DX = 0.0 ! ! A7 A(7,5,8) 111.0966 -DE/DX = 0.0 ! ! A8 A(7,5,9) 109.4332 -DE/DX = 0.0 ! ! A9 A(7,5,13) 107.2511 -DE/DX = 0.0 ! ! A10 A(8,5,9) 111.0957 -DE/DX = 0.0 ! ! A11 A(8,5,13) 110.5634 -DE/DX = 0.0 ! ! A12 A(9,5,13) 107.2508 -DE/DX = 0.0 ! ! A13 A(10,6,11) 111.0961 -DE/DX = 0.0 ! ! A14 A(10,6,12) 111.0944 -DE/DX = 0.0 ! ! A15 A(10,6,13) 110.5619 -DE/DX = 0.0 ! ! A16 A(11,6,12) 109.4354 -DE/DX = 0.0 ! ! A17 A(11,6,13) 107.2524 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.2509 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7456 -DE/DX = 0.0 ! ! A20 A(1,13,6) 102.7422 -DE/DX = 0.0 ! ! A21 A(5,13,6) 102.7467 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 174.4724 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 68.0284 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -68.0584 -DE/DX = 0.0 ! ! D4 D(3,1,13,6) -174.5024 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 53.208 -DE/DX = 0.0 ! ! D6 D(4,1,13,6) -53.2359 -DE/DX = 0.0 ! ! D7 D(7,5,13,1) -174.4949 -DE/DX = 0.0 ! ! D8 D(7,5,13,6) -68.0544 -DE/DX = 0.0 ! ! D9 D(8,5,13,1) -53.2271 -DE/DX = 0.0 ! ! D10 D(8,5,13,6) 53.2135 -DE/DX = 0.0 ! ! D11 D(9,5,13,1) 68.0394 -DE/DX = 0.0 ! ! D12 D(9,5,13,6) 174.48 -DE/DX = 0.0 ! ! D13 D(10,6,13,1) 53.2005 -DE/DX = 0.0 ! ! D14 D(10,6,13,5) -53.2426 -DE/DX = 0.0 ! ! D15 D(11,6,13,1) 174.4675 -DE/DX = 0.0 ! ! D16 D(11,6,13,5) 68.0244 -DE/DX = 0.0 ! ! D17 D(12,6,13,1) -68.0636 -DE/DX = 0.0 ! ! D18 D(12,6,13,5) -174.5067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322664 0.564554 -0.041068 2 1 0 -3.712194 1.584151 -0.025523 3 1 0 -3.712139 0.040238 -0.915686 4 1 0 -3.573779 0.034047 0.879060 5 6 0 -0.981149 -1.055816 -0.080588 6 6 0 -0.981458 1.411628 1.341255 7 1 0 0.110381 -1.061182 -0.090449 8 1 0 -1.367815 -1.492256 0.841979 9 1 0 -1.354880 -1.591279 -0.955323 10 1 0 -1.368549 0.832489 2.181425 11 1 0 0.110069 1.422575 1.341323 12 1 0 -1.354981 2.437027 1.365644 13 16 0 -1.514608 0.679635 -0.240510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091583 0.000000 3 H 1.091583 1.782149 0.000000 4 H 1.091390 1.800070 1.800082 0.000000 5 C 2.847780 3.798824 3.058927 2.971609 0.000000 6 C 2.847735 3.058556 3.798830 2.971781 2.847792 7 H 3.798849 4.649095 4.062734 3.963901 1.091588 8 H 2.971813 3.963956 3.306627 2.682769 1.091385 9 H 3.058700 4.062611 2.867070 3.306078 1.091584 10 H 2.971503 3.305797 3.963859 2.682668 2.971949 11 H 3.798798 4.062521 4.649110 3.963892 3.058596 12 H 3.058885 2.866915 4.062667 3.306682 3.798854 13 S 1.822659 2.386159 2.386176 2.431133 1.822620 6 7 8 9 10 6 C 0.000000 7 H 3.058869 0.000000 8 H 2.971715 1.800087 0.000000 9 H 3.798837 1.782134 1.800074 0.000000 10 H 1.091388 3.306756 2.683012 3.964092 0.000000 11 H 1.091583 2.866883 3.306014 4.062509 1.800079 12 H 1.091585 4.062630 3.964045 4.649101 1.800063 13 S 1.822647 2.386116 2.431140 2.386110 2.431145 11 12 13 11 H 0.000000 12 H 1.782155 0.000000 13 S 2.386154 2.386135 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9072966 5.9070622 3.6664383 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66853 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17625 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02776 -0.02776 -0.00494 Alpha virt. eigenvalues -- -0.00492 0.01358 0.16086 0.17615 0.17616 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25271 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48794 0.48795 0.56395 Alpha virt. eigenvalues -- 0.58598 0.59307 0.59309 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71072 0.71731 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09276 Alpha virt. eigenvalues -- 1.10798 1.10801 1.21619 1.24092 1.24093 Alpha virt. eigenvalues -- 1.31731 1.31732 1.39900 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82559 1.82574 1.84394 1.84394 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89731 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14999 2.15000 2.15224 2.15336 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38462 2.42225 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59527 2.62132 2.63301 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99011 2.99012 3.18695 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21842 3.22615 3.22615 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162908 0.381889 0.381890 0.376170 -0.030111 -0.030112 2 H 0.381889 0.462085 -0.014792 -0.018450 0.002099 -0.000573 3 H 0.381890 -0.014792 0.462077 -0.018450 -0.000572 0.002099 4 H 0.376170 -0.018450 -0.018450 0.492235 -0.004101 -0.004100 5 C -0.030111 0.002099 -0.000572 -0.004101 5.162906 -0.030111 6 C -0.030112 -0.000573 0.002099 -0.004100 -0.030111 5.162905 7 H 0.002099 -0.000052 0.000001 0.000005 0.381890 -0.000573 8 H -0.004100 0.000005 -0.000282 0.004024 0.376173 -0.004100 9 H -0.000572 0.000001 0.001494 -0.000283 0.381890 0.002099 10 H -0.004102 -0.000283 0.000005 0.004024 -0.004098 0.376171 11 H 0.002099 0.000001 -0.000052 0.000005 -0.000573 0.381889 12 H -0.000572 0.001494 0.000001 -0.000283 0.002099 0.381891 13 S 0.250603 -0.030589 -0.030589 -0.032214 0.250597 0.250602 7 8 9 10 11 12 1 C 0.002099 -0.004100 -0.000572 -0.004102 0.002099 -0.000572 2 H -0.000052 0.000005 0.000001 -0.000283 0.000001 0.001494 3 H 0.000001 -0.000282 0.001494 0.000005 -0.000052 0.000001 4 H 0.000005 0.004024 -0.000283 0.004024 0.000005 -0.000283 5 C 0.381890 0.376173 0.381890 -0.004098 -0.000573 0.002099 6 C -0.000573 -0.004100 0.002099 0.376171 0.381889 0.381891 7 H 0.462083 -0.018449 -0.014793 -0.000282 0.001494 0.000001 8 H -0.018449 0.492227 -0.018449 0.004022 -0.000283 0.000005 9 H -0.014793 -0.018449 0.462086 0.000005 0.000001 -0.000052 10 H -0.000282 0.004022 0.000005 0.492233 -0.018448 -0.018452 11 H 0.001494 -0.000283 0.000001 -0.018448 0.462086 -0.014791 12 H 0.000001 0.000005 -0.000052 -0.018452 -0.014791 0.462080 13 S -0.030592 -0.032212 -0.030591 -0.032213 -0.030589 -0.030592 13 1 C 0.250603 2 H -0.030589 3 H -0.030589 4 H -0.032214 5 C 0.250597 6 C 0.250602 7 H -0.030592 8 H -0.032212 9 H -0.030591 10 H -0.032213 11 H -0.030589 12 H -0.030592 13 S 14.971375 Mulliken charges: 1 1 C -0.488089 2 H 0.217165 3 H 0.217172 4 H 0.201417 5 C -0.488088 6 C -0.488088 7 H 0.217169 8 H 0.201421 9 H 0.217166 10 H 0.201419 11 H 0.217162 12 H 0.217171 13 S 0.557003 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147665 5 C 0.147667 6 C 0.147665 13 S 0.557003 Electronic spatial extent (au): = 869.1423 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3647 Y= 1.6204 Z= 1.6977 Tot= 8.6877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1068 YY= -24.1276 ZZ= -27.6626 XY= -4.0046 XZ= -0.9048 YZ= 3.6691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1922 YY= -3.8286 ZZ= -7.3636 XY= -4.0046 XZ= -0.9048 YZ= 3.6691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 91.7556 YYY= -32.6013 ZZZ= -12.7992 XYY= 41.2078 XXY= -0.9257 XXZ= -6.9456 XZZ= 46.2550 YZZ= -12.3557 YYZ= -0.7919 XYZ= -3.2194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.6995 YYYY= -200.6494 ZZZZ= -123.7606 XXXY= 37.4763 XXXZ= 21.1296 YYYX= 61.5329 YYYZ= -23.5474 ZZZX= 5.3816 ZZZY= -30.1799 XXYY= -135.2963 XXZZ= -131.3142 YYZZ= -53.2398 XXYZ= -8.6245 YYXZ= -1.4126 ZZXY= 28.4311 N-N= 1.859408265847D+02 E-N=-1.583505787157D+03 KE= 5.151294783621D+02 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|NL411 |03-Mar-2014|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity scf=conver=9 int=ultrafine||Title Card Required||1,1|C,-3.3226638664,0 .564553758,-0.041068005|H,-3.7121942224,1.5841508583,-0.0255234129|H,- 3.7121393619,0.0402382755,-0.9156856887|H,-3.5737791319,0.0340465557,0 .879060072|C,-0.9811487114,-1.0558159802,-0.0805882656|C,-0.9814583505 ,1.4116282603,1.341254811|H,0.1103812373,-1.0611819029,-0.0904488749|H ,-1.3678154162,-1.4922556136,0.841979405|H,-1.3548803664,-1.5912790853 ,-0.955322527|H,-1.3685486878,0.8324891071,2.1814253724|H,0.1100694154 ,1.422575299,1.3413228031|H,-1.3549805009,2.4370273417,1.3656442264|S, -1.5146078469,0.6796349265,-0.2405099158||Version=EM64W-G09RevD.01|HF= -517.6832744|RMSD=4.180e-010|RMSF=1.093e-006|Dipole=-0.1192909,-0.1799 926,0.3123266|Quadrupole=8.3211191,-2.8464616,-5.4746575,-2.9773332,-0 .6726611,2.727874|PG=C01 [X(C3H9S1)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 5 minutes 53.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 16:53:47 2014.