Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69556/Gau-10516.inp -scrdir=/home/scan-user-1/run/69556/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10517. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3655046.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.23187 -1.68162 0.29979 H -1.19271 -2.07084 -0.03705 H 0.58565 -2.31789 -0.03946 H -0.2075 -1.5169 1.37712 C -1.34198 1.04056 0.3005 H -1.21179 0.93668 1.37775 H -1.20103 2.06771 -0.0361 H -2.30063 0.64846 -0.0394 C 1.57319 0.63978 0.30086 H 2.39052 0.00347 -0.03868 H 1.71447 1.66667 -0.03651 H 1.41953 0.57584 1.37816 S 0.00047 0.0009 -0.58204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.0901 estimate D2E/DX2 ! ! R3 R(1,4) 1.0901 estimate D2E/DX2 ! ! R4 R(1,13) 1.9138 estimate D2E/DX2 ! ! R5 R(5,6) 1.0901 estimate D2E/DX2 ! ! R6 R(5,7) 1.09 estimate D2E/DX2 ! ! R7 R(5,8) 1.0901 estimate D2E/DX2 ! ! R8 R(5,13) 1.9136 estimate D2E/DX2 ! ! R9 R(9,10) 1.0901 estimate D2E/DX2 ! ! R10 R(9,11) 1.0901 estimate D2E/DX2 ! ! R11 R(9,12) 1.0901 estimate D2E/DX2 ! ! R12 R(9,13) 1.9134 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8847 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.2748 estimate D2E/DX2 ! ! A3 A(2,1,13) 106.1738 estimate D2E/DX2 ! ! A4 A(3,1,4) 112.2715 estimate D2E/DX2 ! ! A5 A(3,1,13) 106.1837 estimate D2E/DX2 ! ! A6 A(4,1,13) 108.6518 estimate D2E/DX2 ! ! A7 A(6,5,7) 112.3041 estimate D2E/DX2 ! ! A8 A(6,5,8) 112.2657 estimate D2E/DX2 ! ! A9 A(6,5,13) 108.6758 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.8777 estimate D2E/DX2 ! ! A11 A(7,5,13) 106.19 estimate D2E/DX2 ! ! A12 A(8,5,13) 106.1237 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.8747 estimate D2E/DX2 ! ! A14 A(10,9,12) 112.2896 estimate D2E/DX2 ! ! A15 A(10,9,13) 106.1206 estimate D2E/DX2 ! ! A16 A(11,9,12) 112.296 estimate D2E/DX2 ! ! A17 A(11,9,13) 106.1563 estimate D2E/DX2 ! ! A18 A(12,9,13) 108.6975 estimate D2E/DX2 ! ! A19 A(1,13,5) 100.3684 estimate D2E/DX2 ! ! A20 A(1,13,9) 100.4115 estimate D2E/DX2 ! ! A21 A(5,13,9) 100.5097 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 69.4257 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 172.2612 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -172.4967 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -69.6612 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -51.5346 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 51.3009 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 51.3285 estimate D2E/DX2 ! ! D8 D(6,5,13,9) -51.4271 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 172.3458 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 69.5902 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -69.6057 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -172.3613 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 69.6332 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 172.3539 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -172.3395 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -69.6189 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -51.3393 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 51.3814 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 -0.231866 -1.681620 0.299788 2 1 0 -1.192711 -2.070842 -0.037047 3 1 0 0.585654 -2.317892 -0.039461 4 1 0 -0.207495 -1.516897 1.377121 5 6 0 -1.341979 1.040563 0.300495 6 1 0 -1.211788 0.936684 1.377754 7 1 0 -1.201029 2.067712 -0.036104 8 1 0 -2.300632 0.648460 -0.039403 9 6 0 1.573186 0.639783 0.300861 10 1 0 2.390515 0.003465 -0.038675 11 1 0 1.714467 1.666667 -0.036513 12 1 0 1.419526 0.575844 1.378159 13 16 0 0.000465 0.000903 -0.582044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090034 0.000000 3 H 1.090078 1.795445 0.000000 4 H 1.090126 1.810353 1.810354 0.000000 5 C 2.939835 3.133218 3.887230 2.997796 0.000000 6 H 2.996293 3.323739 3.978889 2.651163 1.090058 7 H 3.887106 4.138562 4.735585 3.979163 1.090046 8 H 3.134345 2.936341 4.138827 3.328143 1.090088 9 C 2.940600 3.887397 3.136699 2.996736 2.942586 10 H 3.135435 4.140321 2.940446 3.326505 3.888717 11 H 3.887459 4.735046 4.141369 3.978364 3.138064 12 H 2.997686 3.978886 3.328468 2.650804 3.000539 13 S 1.913763 2.452105 2.452275 2.487025 1.913615 6 7 8 9 10 6 H 0.000000 7 H 1.810617 0.000000 8 H 1.810245 1.795387 0.000000 9 C 3.000655 3.138279 3.888743 0.000000 10 H 3.981678 4.142501 4.735280 1.090051 0.000000 11 H 3.331065 2.942950 4.142194 1.090079 1.795351 12 H 2.655940 3.330633 3.981750 1.090078 1.810485 13 S 2.487177 2.452211 2.451293 1.913411 2.451040 11 12 13 11 H 0.000000 12 H 1.810575 0.000000 13 S 2.451566 2.487305 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231817 1.681627 0.299788 2 1 0 1.192651 2.070876 -0.037047 3 1 0 -0.585721 2.317875 -0.039461 4 1 0 0.207451 1.516903 1.377121 5 6 0 1.342009 -1.040524 0.300495 6 1 0 1.211815 -0.936649 1.377754 7 1 0 1.201088 -2.067677 -0.036104 8 1 0 2.300650 -0.648394 -0.039403 9 6 0 -1.573168 -0.639828 0.300861 10 1 0 -2.390515 -0.003534 -0.038675 11 1 0 -1.714419 -1.666716 -0.036513 12 1 0 -1.419510 -0.575885 1.378159 13 16 0 -0.000465 -0.000903 -0.582044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4766383 5.4675883 3.4747374 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.1809535535 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.676874431 A.U. after 12 cycles Convg = 0.4232D-08 -V/T = 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16325 -10.42231 -10.42231 -10.42231 -8.22018 Alpha occ. eigenvalues -- -6.18258 -6.18258 -6.17729 -1.03967 -0.91000 Alpha occ. eigenvalues -- -0.90987 -0.81699 -0.65863 -0.64935 -0.64929 Alpha occ. eigenvalues -- -0.61992 -0.61977 -0.60421 -0.57130 -0.57122 Alpha occ. eigenvalues -- -0.51875 Alpha virt. eigenvalues -- -0.19717 -0.19691 -0.16213 -0.10041 -0.05816 Alpha virt. eigenvalues -- -0.04805 -0.04798 -0.02950 -0.02932 -0.00153 Alpha virt. eigenvalues -- -0.00126 0.01476 0.15934 0.17710 0.17715 Alpha virt. eigenvalues -- 0.22880 0.22885 0.25927 0.36355 0.39429 Alpha virt. eigenvalues -- 0.39431 0.46327 0.47988 0.48001 0.56661 Alpha virt. eigenvalues -- 0.57381 0.59531 0.59551 0.64579 0.64580 Alpha virt. eigenvalues -- 0.65221 0.67913 0.68824 0.68826 0.71508 Alpha virt. eigenvalues -- 0.72024 0.72032 0.78898 0.78910 1.08384 Alpha virt. eigenvalues -- 1.10641 1.10736 1.21638 1.23424 1.23441 Alpha virt. eigenvalues -- 1.29989 1.29998 1.37002 1.72087 1.81691 Alpha virt. eigenvalues -- 1.81706 1.82077 1.82270 1.82546 1.82568 Alpha virt. eigenvalues -- 1.84377 1.84383 1.87712 1.87717 1.89109 Alpha virt. eigenvalues -- 2.15516 2.15865 2.15886 2.16747 2.17024 Alpha virt. eigenvalues -- 2.17034 2.35657 2.39483 2.39494 2.59718 Alpha virt. eigenvalues -- 2.59736 2.62118 2.63405 2.63942 2.63953 Alpha virt. eigenvalues -- 2.94432 2.99468 2.99472 3.18924 3.20559 Alpha virt. eigenvalues -- 3.20563 3.22281 3.22388 3.22392 3.68533 Alpha virt. eigenvalues -- 4.18937 4.23457 4.23475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135531 0.381020 0.381021 0.377326 -0.023513 -0.003168 2 H 0.381020 0.463985 -0.015953 -0.018816 -0.000444 -0.000183 3 H 0.381021 -0.015953 0.463934 -0.018823 0.001554 0.000017 4 H 0.377326 -0.018816 -0.018823 0.491510 -0.003165 0.003592 5 C -0.023513 -0.000444 0.001554 -0.003165 5.135419 0.377337 6 H -0.003168 -0.000183 0.000017 0.003592 0.377337 0.491411 7 H 0.001554 -0.000009 -0.000040 0.000016 0.381031 -0.018786 8 H -0.000442 0.001238 -0.000009 -0.000182 0.381019 -0.018830 9 C -0.023487 0.001553 -0.000431 -0.003173 -0.023406 -0.003150 10 H -0.000437 -0.000009 0.001226 -0.000183 0.001551 0.000016 11 H 0.001554 -0.000040 -0.000009 0.000017 -0.000439 -0.000181 12 H -0.003169 0.000017 -0.000182 0.003595 -0.003151 0.003561 13 S 0.241673 -0.028956 -0.028957 -0.032030 0.241623 -0.032003 7 8 9 10 11 12 1 C 0.001554 -0.000442 -0.023487 -0.000437 0.001554 -0.003169 2 H -0.000009 0.001238 0.001553 -0.000009 -0.000040 0.000017 3 H -0.000040 -0.000009 -0.000431 0.001226 -0.000009 -0.000182 4 H 0.000016 -0.000182 -0.003173 -0.000183 0.000017 0.003595 5 C 0.381031 0.381019 -0.023406 0.001551 -0.000439 -0.003151 6 H -0.018786 -0.018830 -0.003150 0.000016 -0.000181 0.003561 7 H 0.463896 -0.015962 -0.000437 -0.000009 0.001221 -0.000181 8 H -0.015962 0.464040 0.001551 -0.000040 -0.000009 0.000016 9 C -0.000437 0.001551 5.135485 0.381037 0.381021 0.377344 10 H -0.000009 -0.000040 0.381037 0.463977 -0.015961 -0.018806 11 H 0.001221 -0.000009 0.381021 -0.015961 0.463945 -0.018792 12 H -0.000181 0.000016 0.377344 -0.018806 -0.018792 0.491326 13 S -0.028951 -0.029012 0.241571 -0.029024 -0.028988 -0.031973 13 1 C 0.241673 2 H -0.028956 3 H -0.028957 4 H -0.032030 5 C 0.241623 6 H -0.032003 7 H -0.028951 8 H -0.029012 9 C 0.241571 10 H -0.029024 11 H -0.028988 12 H -0.031973 13 S 15.049600 Mulliken atomic charges: 1 1 C -0.465464 2 H 0.216598 3 H 0.216652 4 H 0.200316 5 C -0.465415 6 H 0.200368 7 H 0.216657 8 H 0.216623 9 C -0.465479 10 H 0.216661 11 H 0.216661 12 H 0.200395 13 S 0.495428 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168101 5 C 0.168233 9 C 0.168238 13 S 0.495428 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 434.8391 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0006 Z= 1.0646 Tot= 1.0646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6662 YY= -22.6819 ZZ= -30.5278 XY= -0.0002 XZ= -0.0003 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6258 YY= 2.6101 ZZ= -5.2359 XY= -0.0002 XZ= -0.0003 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3321 YYY= 3.0619 ZZZ= 5.4176 XYY= 1.3344 XXY= -3.0741 XXZ= -0.4299 XZZ= -0.0033 YZZ= 0.0051 YYZ= -0.4323 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.4781 YYYY= -202.0646 ZZZZ= -83.1346 XXXY= 0.0161 XXXZ= -1.0724 YYYX= -0.0168 YYYZ= 2.4439 ZZZX= -0.0057 ZZZY= 0.0046 XXYY= -67.4213 XXZZ= -53.7867 YYZZ= -53.7480 XXYZ= -2.4655 YYXZ= 1.0776 ZZXY= -0.0064 N-N= 1.801809535535D+02 E-N=-1.572019923068D+03 KE= 5.149110035563D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002616458 0.018714048 -0.011048542 2 1 -0.000027317 -0.000100888 0.000005670 3 1 -0.000016702 -0.000063293 0.000019648 4 1 -0.000063821 -0.000107053 -0.000419823 5 6 0.014962320 -0.011587254 -0.011101170 6 1 -0.000096186 0.000036208 -0.000352119 7 1 -0.000049592 0.000050659 0.000049889 8 1 -0.000074333 0.000074463 0.000024934 9 6 -0.017519676 -0.007094111 -0.011100759 10 1 0.000125301 0.000043594 0.000052647 11 1 0.000093319 0.000040578 0.000063322 12 1 0.000091799 0.000054527 -0.000366570 13 16 -0.000041571 -0.000061478 0.034172871 ------------------------------------------------------------------- Cartesian Forces: Max 0.034172871 RMS 0.008179599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021795366 RMS 0.005303833 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 --- 0.00230 0.00230 0.00230 0.05871 0.07553 Eigenvalues --- 0.07555 0.07556 0.07885 0.07889 0.07892 Eigenvalues --- 0.12665 0.12698 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18872 0.18879 0.18890 0.34798 Eigenvalues --- 0.34803 0.34804 0.34804 0.34804 0.34806 Eigenvalues --- 0.34807 0.34807 0.34809 RFO step: Lambda=-7.43930300D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03932917 RMS(Int)= 0.00034037 Iteration 2 RMS(Cart)= 0.00056266 RMS(Int)= 0.00006054 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05987 0.00005 0.00000 0.00015 0.00015 2.06002 R2 2.05995 0.00001 0.00000 0.00004 0.00004 2.05999 R3 2.06004 -0.00042 0.00000 -0.00118 -0.00118 2.05886 R4 3.61649 -0.02177 0.00000 -0.11096 -0.11096 3.50553 R5 2.05991 -0.00036 0.00000 -0.00102 -0.00102 2.05889 R6 2.05989 0.00003 0.00000 0.00007 0.00007 2.05996 R7 2.05997 0.00003 0.00000 0.00009 0.00009 2.06005 R8 3.61621 -0.02180 0.00000 -0.11107 -0.11107 3.50514 R9 2.05990 0.00006 0.00000 0.00016 0.00016 2.06006 R10 2.05995 0.00003 0.00000 0.00010 0.00010 2.06005 R11 2.05995 -0.00039 0.00000 -0.00110 -0.00110 2.05884 R12 3.61582 -0.02173 0.00000 -0.11069 -0.11069 3.50513 A1 1.93530 -0.00009 0.00000 -0.00052 -0.00052 1.93478 A2 1.95956 -0.00008 0.00000 -0.00057 -0.00057 1.95899 A3 1.85308 0.00012 0.00000 0.00069 0.00069 1.85377 A4 1.95951 -0.00005 0.00000 -0.00022 -0.00022 1.95929 A5 1.85325 0.00009 0.00000 0.00059 0.00059 1.85385 A6 1.89633 0.00003 0.00000 0.00017 0.00017 1.89650 A7 1.96008 -0.00006 0.00000 -0.00040 -0.00040 1.95967 A8 1.95941 -0.00008 0.00000 -0.00047 -0.00047 1.95894 A9 1.89675 0.00002 0.00000 0.00013 0.00013 1.89688 A10 1.93518 -0.00009 0.00000 -0.00051 -0.00051 1.93467 A11 1.85337 0.00009 0.00000 0.00055 0.00055 1.85392 A12 1.85221 0.00014 0.00000 0.00085 0.00085 1.85306 A13 1.93513 -0.00011 0.00000 -0.00067 -0.00067 1.93446 A14 1.95982 -0.00008 0.00000 -0.00041 -0.00041 1.95942 A15 1.85215 0.00016 0.00000 0.00101 0.00101 1.85316 A16 1.95993 -0.00009 0.00000 -0.00061 -0.00062 1.95932 A17 1.85278 0.00012 0.00000 0.00066 0.00066 1.85344 A18 1.89713 0.00004 0.00000 0.00021 0.00021 1.89734 A19 1.75176 0.00095 0.00000 0.01466 0.01444 1.76620 A20 1.75251 0.00106 0.00000 0.01550 0.01528 1.76780 A21 1.75423 0.00096 0.00000 0.01471 0.01449 1.76872 D1 1.21171 -0.00072 0.00000 -0.00960 -0.00965 1.20206 D2 3.00653 0.00074 0.00000 0.01267 0.01272 3.01924 D3 -3.01064 -0.00072 0.00000 -0.00958 -0.00963 -3.02026 D4 -1.21582 0.00074 0.00000 0.01269 0.01274 -1.20308 D5 -0.89945 -0.00070 0.00000 -0.00941 -0.00946 -0.90890 D6 0.89537 0.00076 0.00000 0.01286 0.01291 0.90828 D7 0.89585 0.00076 0.00000 0.00985 0.00989 0.90574 D8 -0.89757 -0.00079 0.00000 -0.01309 -0.01313 -0.91071 D9 3.00800 0.00075 0.00000 0.00975 0.00980 3.01780 D10 1.21458 -0.00079 0.00000 -0.01318 -0.01323 1.20135 D11 -1.21485 0.00076 0.00000 0.00985 0.00989 -1.20496 D12 -3.00827 -0.00079 0.00000 -0.01309 -0.01314 -3.02141 D13 1.21533 -0.00073 0.00000 -0.01139 -0.01144 1.20389 D14 3.00814 0.00073 0.00000 0.01087 0.01092 3.01907 D15 -3.00789 -0.00072 0.00000 -0.01136 -0.01141 -3.01930 D16 -1.21508 0.00073 0.00000 0.01091 0.01096 -1.20412 D17 -0.89604 -0.00074 0.00000 -0.01160 -0.01165 -0.90769 D18 0.89677 0.00071 0.00000 0.01067 0.01072 0.90749 Item Value Threshold Converged? Maximum Force 0.021795 0.000450 NO RMS Force 0.005304 0.000300 NO Maximum Displacement 0.085822 0.001800 NO RMS Displacement 0.039759 0.001200 NO Predicted change in Energy=-3.870449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226522 -1.640186 0.298678 2 1 0 -1.186165 -2.026581 -0.045033 3 1 0 0.592099 -2.272643 -0.045086 4 1 0 -0.205622 -1.488089 1.377308 5 6 0 -1.308489 1.014451 0.299560 6 1 0 -1.189263 0.917299 1.378170 7 1 0 -1.163821 2.039625 -0.041576 8 1 0 -2.264497 0.621523 -0.046916 9 6 0 1.534329 0.624306 0.299065 10 1 0 2.348694 -0.013101 -0.045780 11 1 0 1.672253 1.649614 -0.044602 12 1 0 1.392916 0.566077 1.377772 13 16 0 0.000401 0.000534 -0.536629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090116 0.000000 3 H 1.090099 1.795207 0.000000 4 H 1.089502 1.809556 1.809721 0.000000 5 C 2.866662 3.062938 3.812611 2.939484 0.000000 6 H 2.938180 3.269854 3.921050 2.598738 1.089520 7 H 3.812521 4.066269 4.656063 3.921243 1.090085 8 H 3.064002 2.859241 4.066490 3.273812 1.090133 9 C 2.868540 3.814013 3.065706 2.941471 2.869464 10 H 3.065583 4.068087 2.862019 3.274950 3.814461 11 H 3.813919 4.656712 4.068271 3.923445 3.067035 12 H 2.941874 3.924017 3.274776 2.602868 2.942986 13 S 1.855046 2.399750 2.399802 2.433433 1.854841 6 7 8 9 10 6 H 0.000000 7 H 1.809957 0.000000 8 H 1.809553 1.795141 0.000000 9 C 2.944192 3.065807 3.814549 0.000000 10 H 3.925611 4.068349 4.656638 1.090136 0.000000 11 H 3.278543 2.862767 4.068781 1.090131 1.795047 12 H 2.605956 3.274568 3.925491 1.089494 1.809822 13 S 2.433560 2.399663 2.399002 1.854834 2.399083 11 12 13 11 H 0.000000 12 H 1.809759 0.000000 13 S 2.399301 2.433900 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588284 1.547568 0.283257 2 1 0 1.609983 1.709174 -0.060788 3 1 0 -0.067946 2.347396 -0.060188 4 1 0 0.534210 1.403896 1.361890 5 6 0 1.047980 -1.281996 0.283655 6 1 0 0.953925 -1.160725 1.362312 7 1 0 0.677185 -2.248656 -0.057464 8 1 0 2.067600 -1.113208 -0.063154 9 6 0 -1.635157 -0.264843 0.284204 10 1 0 -2.286129 0.538856 -0.060324 11 1 0 -1.999411 -1.233144 -0.059449 12 1 0 -1.483921 -0.239901 1.362861 13 16 0 -0.000758 -0.000504 -0.552024 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7776456 5.7676631 3.6384900 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.3064214874 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.681958373 A.U. after 12 cycles Convg = 0.3959D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001650168 0.011110092 -0.006904700 2 1 0.000039829 -0.001861449 0.000808396 3 1 -0.000551841 -0.001795158 0.000829123 4 1 -0.000263959 -0.002093923 0.000866598 5 6 0.008861700 -0.006836170 -0.006923421 6 1 -0.001589371 0.001378356 0.000838788 7 1 -0.001650043 0.000915643 0.000844468 8 1 -0.001271022 0.001380706 0.000839247 9 6 -0.010365852 -0.004132249 -0.006942540 10 1 0.001599761 0.000972716 0.000863056 11 1 0.001839313 0.000425291 0.000850195 12 1 0.001933177 0.000822183 0.000840147 13 16 -0.000231861 -0.000286036 0.013190643 ------------------------------------------------------------------- Cartesian Forces: Max 0.013190643 RMS 0.004340355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006863158 RMS 0.002192971 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= -5.08D-03 DEPred=-3.87D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D-01 5.9918D-01 Trust test= 1.31D+00 RLast= 2.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.05035 0.07548 Eigenvalues --- 0.07550 0.07552 0.07866 0.07881 0.07883 Eigenvalues --- 0.10893 0.12920 0.12956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18875 0.18885 0.21184 0.34799 Eigenvalues --- 0.34802 0.34803 0.34804 0.34805 0.34806 Eigenvalues --- 0.34807 0.34808 0.34903 RFO step: Lambda=-1.30880951D-03 EMin= 2.29996549D-03 Quartic linear search produced a step of 0.40954. Iteration 1 RMS(Cart)= 0.02191130 RMS(Int)= 0.00072081 Iteration 2 RMS(Cart)= 0.00093029 RMS(Int)= 0.00023789 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00023789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06002 0.00038 0.00006 0.00148 0.00155 2.06157 R2 2.05999 0.00037 0.00002 0.00147 0.00149 2.06148 R3 2.05886 0.00054 -0.00048 0.00250 0.00201 2.06087 R4 3.50553 -0.00686 -0.04544 -0.01798 -0.06343 3.44210 R5 2.05889 0.00053 -0.00042 0.00242 0.00200 2.06090 R6 2.05996 0.00038 0.00003 0.00151 0.00154 2.06151 R7 2.06005 0.00035 0.00004 0.00138 0.00141 2.06146 R8 3.50514 -0.00678 -0.04549 -0.01733 -0.06281 3.44233 R9 2.06006 0.00035 0.00007 0.00137 0.00144 2.06149 R10 2.06005 0.00036 0.00004 0.00141 0.00145 2.06150 R11 2.05884 0.00055 -0.00045 0.00252 0.00207 2.06091 R12 3.50513 -0.00672 -0.04533 -0.01694 -0.06228 3.44285 A1 1.93478 -0.00216 -0.00021 -0.02124 -0.02163 1.91316 A2 1.95899 -0.00207 -0.00023 -0.01670 -0.01723 1.94176 A3 1.85377 0.00213 0.00028 0.01790 0.01795 1.87172 A4 1.95929 -0.00210 -0.00009 -0.01713 -0.01752 1.94177 A5 1.85385 0.00219 0.00024 0.01840 0.01842 1.87227 A6 1.89650 0.00266 0.00007 0.02428 0.02407 1.92057 A7 1.95967 -0.00216 -0.00017 -0.01809 -0.01854 1.94114 A8 1.95894 -0.00206 -0.00019 -0.01640 -0.01690 1.94204 A9 1.89688 0.00260 0.00005 0.02357 0.02334 1.92022 A10 1.93467 -0.00217 -0.00021 -0.02103 -0.02143 1.91324 A11 1.85392 0.00222 0.00023 0.01854 0.01854 1.87246 A12 1.85306 0.00224 0.00035 0.01902 0.01912 1.87218 A13 1.93446 -0.00217 -0.00028 -0.02070 -0.02118 1.91327 A14 1.95942 -0.00212 -0.00017 -0.01743 -0.01789 1.94152 A15 1.85316 0.00225 0.00041 0.01897 0.01915 1.87231 A16 1.95932 -0.00214 -0.00025 -0.01758 -0.01812 1.94120 A17 1.85344 0.00228 0.00027 0.01927 0.01930 1.87274 A18 1.89734 0.00256 0.00009 0.02312 0.02293 1.92027 A19 1.76620 0.00124 0.00591 0.02039 0.02567 1.79187 A20 1.76780 0.00100 0.00626 0.01753 0.02313 1.79092 A21 1.76872 0.00077 0.00593 0.01536 0.02058 1.78930 D1 1.20206 -0.00050 -0.00395 -0.01674 -0.02080 1.18125 D2 3.01924 0.00088 0.00521 0.00907 0.01447 3.03371 D3 -3.02026 -0.00089 -0.00394 -0.02354 -0.02768 -3.04794 D4 -1.20308 0.00050 0.00522 0.00227 0.00760 -1.19548 D5 -0.90890 -0.00069 -0.00387 -0.02024 -0.02427 -0.93317 D6 0.90828 0.00069 0.00529 0.00557 0.01101 0.91929 D7 0.90574 0.00084 0.00405 0.02941 0.03360 0.93935 D8 -0.91071 -0.00072 -0.00538 0.00184 -0.00366 -0.91437 D9 3.01780 0.00095 0.00401 0.03128 0.03546 3.05326 D10 1.20135 -0.00061 -0.00542 0.00372 -0.00180 1.19955 D11 -1.20496 0.00061 0.00405 0.02532 0.02946 -1.17550 D12 -3.02141 -0.00095 -0.00538 -0.00225 -0.00780 -3.02921 D13 1.20389 -0.00074 -0.00469 -0.01525 -0.02002 1.18386 D14 3.01907 0.00102 0.00447 0.01462 0.01924 3.03830 D15 -3.01930 -0.00104 -0.00467 -0.02053 -0.02535 -3.04465 D16 -1.20412 0.00072 0.00449 0.00934 0.01391 -1.19021 D17 -0.90769 -0.00089 -0.00477 -0.01789 -0.02277 -0.93046 D18 0.90749 0.00086 0.00439 0.01198 0.01649 0.92398 Item Value Threshold Converged? Maximum Force 0.006863 0.000450 NO RMS Force 0.002193 0.000300 NO Maximum Displacement 0.078511 0.001800 NO RMS Displacement 0.021778 0.001200 NO Predicted change in Energy=-1.376284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223960 -1.627658 0.291508 2 1 0 -1.181806 -2.022654 -0.050027 3 1 0 0.583792 -2.271229 -0.059757 4 1 0 -0.203400 -1.524142 1.376957 5 6 0 -1.295976 1.007095 0.294504 6 1 0 -1.203979 0.950035 1.379698 7 1 0 -1.170796 2.031501 -0.059036 8 1 0 -2.258086 0.618418 -0.042082 9 6 0 1.519269 0.618979 0.297735 10 1 0 2.342548 -0.009821 -0.044139 11 1 0 1.671789 1.642292 -0.048138 12 1 0 1.416649 0.580161 1.382791 13 16 0 0.000267 -0.000147 -0.495083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090934 0.000000 3 H 1.090888 1.783038 0.000000 4 H 1.090567 1.800576 1.800544 0.000000 5 C 2.844495 3.051412 3.795582 2.961855 0.000000 6 H 2.964640 3.298709 3.955338 2.668842 1.090580 7 H 3.795895 4.054179 4.646726 3.954810 1.090902 8 H 3.048574 2.851964 4.052980 3.290283 1.090879 9 C 2.843636 3.794070 3.058794 2.953857 2.841874 10 H 3.052379 4.058645 2.864861 3.285503 3.793106 11 H 3.794970 4.644872 4.061960 3.946331 3.054260 12 H 2.959216 3.947098 3.302275 2.655689 2.953807 13 S 1.821482 2.384514 2.384917 2.422513 1.821601 6 7 8 9 10 6 H 0.000000 7 H 1.800173 0.000000 8 H 1.800714 1.783057 0.000000 9 C 2.948953 3.059241 3.792610 0.000000 10 H 3.940366 4.063349 4.643331 1.090896 0.000000 11 H 3.284505 2.869127 4.061068 1.090899 1.783090 12 H 2.646603 3.298503 3.941498 1.090589 1.800416 13 S 2.422365 2.385187 2.384951 1.821879 2.385314 11 12 13 11 H 0.000000 12 H 1.800215 0.000000 13 S 2.385655 2.422664 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623374 -0.246613 0.266831 2 1 0 2.005368 -1.210537 -0.072385 3 1 0 2.279084 0.551325 -0.084420 4 1 0 1.517998 -0.222825 1.352034 5 6 0 -1.026381 -1.280996 0.266220 6 1 0 -0.970179 -1.188065 1.351378 7 1 0 -2.048193 -1.141814 -0.089583 8 1 0 -0.650775 -2.249086 -0.068053 9 6 0 -0.598214 1.528439 0.265759 10 1 0 0.042928 2.342126 -0.076155 11 1 0 -1.618560 1.694955 -0.082418 12 1 0 -0.563024 1.427032 1.351053 13 16 0 0.000792 -0.000506 -0.523394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9242192 5.9147572 3.6799349 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.1428071476 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683219680 A.U. after 13 cycles Convg = 0.5174D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013824 0.000953422 0.000039056 2 1 -0.000270562 -0.000396046 0.000000020 3 1 0.000211877 -0.000380412 -0.000018861 4 1 -0.000154236 -0.000864154 0.000665968 5 6 0.000694388 -0.000633250 0.000029557 6 1 -0.000721550 0.000407062 0.000617219 7 1 -0.000102212 0.000391385 -0.000054528 8 1 -0.000480882 0.000078185 -0.000014242 9 6 -0.000811877 -0.000465859 -0.000072800 10 1 0.000459365 -0.000055527 -0.000038492 11 1 0.000228503 0.000362325 -0.000068353 12 1 0.000686558 0.000260222 0.000586618 13 16 0.000246805 0.000342646 -0.001671162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671162 RMS 0.000507377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001358067 RMS 0.000470101 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-03 DEPred=-1.38D-03 R= 9.16D-01 SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4853D-01 5.0568D-01 Trust test= 9.16D-01 RLast= 1.69D-01 DXMaxT set to 5.06D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00231 0.04892 0.07290 Eigenvalues --- 0.07290 0.07292 0.07590 0.07679 0.07683 Eigenvalues --- 0.11272 0.13340 0.13383 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16234 0.18877 0.18888 0.22689 0.34799 Eigenvalues --- 0.34803 0.34804 0.34804 0.34805 0.34807 Eigenvalues --- 0.34807 0.34808 0.35010 RFO step: Lambda=-6.32474980D-05 EMin= 2.29997325D-03 Quartic linear search produced a step of 0.02247. Iteration 1 RMS(Cart)= 0.01177169 RMS(Int)= 0.00008390 Iteration 2 RMS(Cart)= 0.00008385 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06157 0.00038 0.00003 0.00104 0.00107 2.06264 R2 2.06148 0.00039 0.00003 0.00105 0.00109 2.06257 R3 2.06087 0.00059 0.00005 0.00157 0.00162 2.06249 R4 3.44210 0.00095 -0.00143 0.00355 0.00213 3.44423 R5 2.06090 0.00053 0.00005 0.00142 0.00147 2.06236 R6 2.06151 0.00037 0.00003 0.00102 0.00105 2.06256 R7 2.06146 0.00040 0.00003 0.00110 0.00114 2.06260 R8 3.44233 0.00082 -0.00141 0.00284 0.00143 3.44375 R9 2.06149 0.00039 0.00003 0.00108 0.00111 2.06261 R10 2.06150 0.00040 0.00003 0.00109 0.00112 2.06262 R11 2.06091 0.00050 0.00005 0.00133 0.00138 2.06229 R12 3.44285 0.00067 -0.00140 0.00202 0.00063 3.44348 A1 1.91316 -0.00030 -0.00049 -0.00243 -0.00292 1.91024 A2 1.94176 -0.00061 -0.00039 -0.00255 -0.00295 1.93881 A3 1.87172 0.00017 0.00040 0.00023 0.00062 1.87234 A4 1.94177 -0.00056 -0.00039 -0.00240 -0.00280 1.93897 A5 1.87227 0.00001 0.00041 -0.00089 -0.00048 1.87179 A6 1.92057 0.00136 0.00054 0.00821 0.00873 1.92930 A7 1.94114 -0.00047 -0.00042 -0.00152 -0.00195 1.93919 A8 1.94204 -0.00060 -0.00038 -0.00267 -0.00307 1.93898 A9 1.92022 0.00129 0.00052 0.00786 0.00837 1.92860 A10 1.91324 -0.00028 -0.00048 -0.00239 -0.00287 1.91036 A11 1.87246 -0.00003 0.00042 -0.00103 -0.00062 1.87184 A12 1.87218 0.00014 0.00043 -0.00013 0.00029 1.87248 A13 1.91327 -0.00028 -0.00048 -0.00240 -0.00288 1.91039 A14 1.94152 -0.00050 -0.00040 -0.00178 -0.00220 1.93933 A15 1.87231 0.00011 0.00043 -0.00017 0.00025 1.87256 A16 1.94120 -0.00046 -0.00041 -0.00167 -0.00209 1.93911 A17 1.87274 -0.00001 0.00043 -0.00104 -0.00061 1.87213 A18 1.92027 0.00118 0.00052 0.00715 0.00766 1.92793 A19 1.79187 -0.00011 0.00058 -0.00013 0.00043 1.79230 A20 1.79092 0.00008 0.00052 0.00142 0.00192 1.79285 A21 1.78930 0.00030 0.00046 0.00309 0.00354 1.79283 D1 1.18125 0.00001 -0.00047 0.01050 0.01003 1.19128 D2 3.03371 0.00032 0.00033 0.01418 0.01451 3.04823 D3 -3.04794 -0.00026 -0.00062 0.00733 0.00670 -3.04124 D4 -1.19548 0.00005 0.00017 0.01101 0.01118 -1.18430 D5 -0.93317 -0.00015 -0.00055 0.00866 0.00811 -0.92506 D6 0.91929 0.00017 0.00025 0.01235 0.01260 0.93189 D7 0.93935 0.00001 0.00076 -0.01805 -0.01730 0.92205 D8 -0.91437 -0.00013 -0.00008 -0.02045 -0.02054 -0.93490 D9 3.05326 0.00018 0.00080 -0.01594 -0.01514 3.03812 D10 1.19955 0.00003 -0.00004 -0.01834 -0.01839 1.18116 D11 -1.17550 -0.00010 0.00066 -0.01933 -0.01866 -1.19416 D12 -3.02921 -0.00025 -0.00018 -0.02173 -0.02191 -3.05112 D13 1.18386 0.00015 -0.00045 0.00463 0.00418 1.18804 D14 3.03830 0.00015 0.00043 0.00584 0.00628 3.04458 D15 -3.04465 -0.00013 -0.00057 0.00120 0.00063 -3.04402 D16 -1.19021 -0.00013 0.00031 0.00241 0.00273 -1.18748 D17 -0.93046 0.00000 -0.00051 0.00272 0.00221 -0.92826 D18 0.92398 0.00000 0.00037 0.00393 0.00430 0.92828 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.039812 0.001800 NO RMS Displacement 0.011776 0.001200 NO Predicted change in Energy=-3.230181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224525 -1.628727 0.295476 2 1 0 -1.177496 -2.029775 -0.054350 3 1 0 0.588388 -2.269842 -0.050118 4 1 0 -0.214197 -1.532918 1.382636 5 6 0 -1.298307 1.007427 0.296113 6 1 0 -1.225046 0.942693 1.383081 7 1 0 -1.162936 2.034851 -0.046459 8 1 0 -2.260278 0.630585 -0.055924 9 6 0 1.521906 0.619645 0.293821 10 1 0 2.345030 -0.006929 -0.054335 11 1 0 1.672085 1.643382 -0.053689 12 1 0 1.432353 0.582846 1.380836 13 16 0 -0.000664 -0.000408 -0.492157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091500 0.000000 3 H 1.091463 1.782132 0.000000 4 H 1.091422 1.799928 1.799995 0.000000 5 C 2.846456 3.059740 3.797365 2.968026 0.000000 6 H 2.965826 3.302126 3.957649 2.674036 1.091355 7 H 3.797281 4.064660 4.647315 3.958712 1.091459 8 H 3.061415 2.872270 4.065392 3.307061 1.091480 9 C 2.846963 3.798344 3.055959 2.972053 2.846749 10 H 3.058628 4.062031 2.864714 3.308046 3.798109 11 H 3.798123 4.648891 4.060509 3.963580 3.057781 12 H 2.968890 3.961927 3.301173 2.680968 2.968736 13 S 1.822608 2.386406 2.385940 2.430850 1.822355 6 7 8 9 10 6 H 0.000000 7 H 1.800070 0.000000 8 H 1.799959 1.782193 0.000000 9 C 2.972641 3.054010 3.798336 0.000000 10 H 3.964012 4.058911 4.649224 1.091485 0.000000 11 H 3.308873 2.861930 4.060694 1.091492 1.782241 12 H 2.681654 3.298638 3.962586 1.091318 1.800147 13 S 2.430035 2.385750 2.386274 1.822210 2.386213 11 12 13 11 H 0.000000 12 H 1.800019 0.000000 13 S 2.385873 2.429368 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260483 1.054885 0.265459 2 1 0 2.235382 0.711524 -0.085322 3 1 0 1.089172 2.076135 -0.079493 4 1 0 1.189316 0.990347 1.352644 5 6 0 0.283812 -1.618769 0.265558 6 1 0 0.273947 -1.522136 1.352582 7 1 0 -0.507233 -2.288383 -0.076709 8 1 0 1.249105 -1.986102 -0.087437 9 6 0 -1.543812 0.563837 0.265815 10 1 0 -1.732460 1.581184 -0.081686 11 1 0 -2.343348 -0.093091 -0.081378 12 1 0 -1.451896 0.530358 1.352740 13 16 0 -0.000305 0.000028 -0.521683 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9102622 5.9085439 3.6691589 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9769980785 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683258530 A.U. after 13 cycles Convg = 0.4125D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047043 0.000032415 0.000041932 2 1 -0.000032443 -0.000007177 -0.000051462 3 1 0.000031119 -0.000079623 -0.000020074 4 1 0.000002992 -0.000018789 -0.000031090 5 6 -0.000004578 0.000003382 0.000064782 6 1 -0.000081840 0.000108639 0.000080974 7 1 -0.000049937 0.000087881 -0.000013267 8 1 -0.000056426 -0.000016748 -0.000037547 9 6 -0.000140361 0.000046215 0.000175736 10 1 0.000045185 -0.000032554 -0.000021484 11 1 0.000025912 0.000043340 -0.000030926 12 1 0.000120080 0.000031532 0.000026692 13 16 0.000093254 -0.000198513 -0.000184266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198513 RMS 0.000075165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000294350 RMS 0.000076478 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.88D-05 DEPred=-3.23D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 5.67D-02 DXNew= 8.5045D-01 1.7019D-01 Trust test= 1.20D+00 RLast= 5.67D-02 DXMaxT set to 5.06D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00250 0.04662 0.07220 Eigenvalues --- 0.07229 0.07230 0.07426 0.07677 0.07683 Eigenvalues --- 0.11489 0.13385 0.13530 0.15344 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16395 0.18840 0.18954 0.21177 0.34434 Eigenvalues --- 0.34802 0.34803 0.34804 0.34805 0.34807 Eigenvalues --- 0.34807 0.34809 0.35007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.04359664D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07159 -0.07159 Iteration 1 RMS(Cart)= 0.00363744 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06264 0.00005 0.00008 0.00012 0.00019 2.06283 R2 2.06257 0.00007 0.00008 0.00018 0.00026 2.06282 R3 2.06249 -0.00003 0.00012 -0.00016 -0.00005 2.06244 R4 3.44423 0.00004 0.00015 -0.00016 0.00000 3.44423 R5 2.06236 0.00008 0.00010 0.00017 0.00028 2.06264 R6 2.06256 0.00008 0.00008 0.00021 0.00029 2.06285 R7 2.06260 0.00006 0.00008 0.00015 0.00023 2.06282 R8 3.44375 0.00029 0.00010 0.00133 0.00143 3.44518 R9 2.06261 0.00007 0.00008 0.00016 0.00024 2.06285 R10 2.06262 0.00005 0.00008 0.00012 0.00020 2.06282 R11 2.06229 0.00001 0.00010 -0.00004 0.00006 2.06235 R12 3.44348 0.00012 0.00004 0.00036 0.00041 3.44388 A1 1.91024 -0.00002 -0.00021 -0.00012 -0.00033 1.90991 A2 1.93881 0.00001 -0.00021 0.00021 0.00000 1.93881 A3 1.87234 -0.00006 0.00004 -0.00057 -0.00053 1.87181 A4 1.93897 -0.00002 -0.00020 0.00020 0.00000 1.93897 A5 1.87179 0.00006 -0.00003 0.00039 0.00036 1.87214 A6 1.92930 0.00003 0.00063 -0.00014 0.00048 1.92978 A7 1.93919 -0.00011 -0.00014 -0.00049 -0.00063 1.93856 A8 1.93898 -0.00005 -0.00022 -0.00003 -0.00025 1.93873 A9 1.92860 0.00020 0.00060 0.00108 0.00167 1.93027 A10 1.91036 -0.00005 -0.00021 -0.00040 -0.00061 1.90976 A11 1.87184 0.00005 -0.00004 0.00018 0.00014 1.87197 A12 1.87248 -0.00003 0.00002 -0.00034 -0.00032 1.87216 A13 1.91039 -0.00002 -0.00021 -0.00032 -0.00052 1.90987 A14 1.93933 -0.00006 -0.00016 -0.00022 -0.00038 1.93894 A15 1.87256 -0.00007 0.00002 -0.00068 -0.00066 1.87190 A16 1.93911 -0.00004 -0.00015 0.00014 -0.00001 1.93910 A17 1.87213 -0.00002 -0.00004 -0.00023 -0.00027 1.87185 A18 1.92793 0.00022 0.00055 0.00127 0.00182 1.92975 A19 1.79230 0.00007 0.00003 0.00096 0.00099 1.79329 A20 1.79285 0.00004 0.00014 0.00069 0.00083 1.79368 A21 1.79283 -0.00002 0.00025 0.00013 0.00038 1.79321 D1 1.19128 -0.00001 0.00072 -0.00380 -0.00309 1.18820 D2 3.04823 0.00001 0.00104 -0.00317 -0.00213 3.04610 D3 -3.04124 -0.00003 0.00048 -0.00404 -0.00356 -3.04480 D4 -1.18430 -0.00002 0.00080 -0.00340 -0.00260 -1.18690 D5 -0.92506 0.00000 0.00058 -0.00363 -0.00304 -0.92810 D6 0.93189 0.00001 0.00090 -0.00299 -0.00209 0.92980 D7 0.92205 0.00005 -0.00124 0.00881 0.00757 0.92962 D8 -0.93490 -0.00001 -0.00147 0.00774 0.00627 -0.92864 D9 3.03812 0.00007 -0.00108 0.00897 0.00788 3.04600 D10 1.18116 0.00001 -0.00132 0.00790 0.00658 1.18774 D11 -1.19416 0.00002 -0.00134 0.00842 0.00708 -1.18708 D12 -3.05112 -0.00004 -0.00157 0.00735 0.00578 -3.04534 D13 1.18804 -0.00002 0.00030 -0.00076 -0.00046 1.18758 D14 3.04458 0.00007 0.00045 0.00051 0.00096 3.04554 D15 -3.04402 -0.00009 0.00004 -0.00159 -0.00155 -3.04557 D16 -1.18748 0.00000 0.00020 -0.00032 -0.00013 -1.18761 D17 -0.92826 -0.00003 0.00016 -0.00081 -0.00066 -0.92891 D18 0.92828 0.00006 0.00031 0.00046 0.00077 0.92905 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.013976 0.001800 NO RMS Displacement 0.003638 0.001200 NO Predicted change in Energy=-1.485838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224468 -1.629615 0.294484 2 1 0 -1.178592 -2.028612 -0.054863 3 1 0 0.586876 -2.271655 -0.053501 4 1 0 -0.212514 -1.535970 1.381790 5 6 0 -1.298770 1.008177 0.296083 6 1 0 -1.223862 0.950089 1.383462 7 1 0 -1.167439 2.034402 -0.052097 8 1 0 -2.260562 0.627020 -0.052149 9 6 0 1.522550 0.619709 0.295598 10 1 0 2.345492 -0.007039 -0.053079 11 1 0 1.672995 1.643306 -0.052544 12 1 0 1.434535 0.583389 1.382785 13 16 0 0.000074 -0.000373 -0.491038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091602 0.000000 3 H 1.091598 1.782120 0.000000 4 H 1.091397 1.799994 1.800088 0.000000 5 C 2.848171 3.059362 3.799364 2.971767 0.000000 6 H 2.973135 3.308094 3.965257 2.683899 1.091503 7 H 3.799254 4.063031 4.649704 3.964274 1.091611 8 H 3.059124 2.867586 4.063277 3.305935 1.091600 9 C 2.848075 3.799026 3.058977 2.972746 2.847939 10 H 3.059125 4.062749 2.867266 3.307548 3.799108 11 H 3.799053 4.649144 4.062828 3.964878 3.058810 12 H 2.972217 3.964570 3.306466 2.684111 2.971922 13 S 1.822606 2.386054 2.386314 2.431201 1.823110 6 7 8 9 10 6 H 0.000000 7 H 1.799931 0.000000 8 H 1.800028 1.782033 0.000000 9 C 2.972437 3.059132 3.799069 0.000000 10 H 3.964850 4.063024 4.649491 1.091614 0.000000 11 H 3.306728 2.867233 4.062722 1.091598 1.782103 12 H 2.683569 3.306750 3.964175 1.091349 1.800043 13 S 2.432108 2.386644 2.386781 1.822425 2.385967 11 12 13 11 H 0.000000 12 H 1.800127 0.000000 13 S 2.385922 2.430981 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532688 -0.595558 0.265468 2 1 0 1.700091 -1.616125 -0.083840 3 1 0 2.345415 0.045050 -0.081925 4 1 0 1.443626 -0.562319 1.352717 5 6 0 -1.282197 -1.029726 0.265143 6 1 0 -1.209070 -0.970386 1.352576 7 1 0 -2.249867 -0.664262 -0.083662 8 1 0 -1.133925 -2.053620 -0.083063 9 6 0 -0.250860 1.624912 0.265541 10 1 0 0.549678 2.280345 -0.082551 11 1 0 -1.211547 2.008361 -0.083219 12 1 0 -0.236643 1.530800 1.352731 13 16 0 0.000279 0.000274 -0.521042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9068944 5.9060302 3.6656138 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9293406923 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683255692 A.U. after 11 cycles Convg = 0.2093D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020658 -0.000002820 0.000047217 2 1 -0.000000153 -0.000002957 -0.000001241 3 1 -0.000002515 0.000016025 -0.000017753 4 1 0.000002344 0.000039571 -0.000051825 5 6 0.000024766 -0.000006584 0.000034560 6 1 0.000059030 -0.000036730 -0.000077596 7 1 0.000023692 -0.000027760 -0.000035842 8 1 0.000040817 -0.000030933 -0.000016855 9 6 0.000079684 0.000026089 -0.000014597 10 1 -0.000015185 0.000005795 0.000009531 11 1 0.000019321 0.000005841 0.000013415 12 1 0.000055218 0.000030935 0.000066459 13 16 -0.000307678 -0.000016474 0.000044526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307678 RMS 0.000059758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000206626 RMS 0.000052434 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 2.84D-06 DEPred=-1.49D-06 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.87D-02 DXMaxT set to 2.53D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00236 0.04361 0.07096 Eigenvalues --- 0.07218 0.07224 0.07344 0.07678 0.07681 Eigenvalues --- 0.11326 0.13009 0.13420 0.14021 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16371 Eigenvalues --- 0.16633 0.18556 0.20292 0.27708 0.34318 Eigenvalues --- 0.34803 0.34804 0.34805 0.34806 0.34807 Eigenvalues --- 0.34808 0.34990 0.37676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.83381043D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98407 0.01150 0.00443 Iteration 1 RMS(Cart)= 0.00179055 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06283 0.00000 -0.00001 0.00008 0.00007 2.06290 R2 2.06282 0.00000 -0.00001 0.00007 0.00006 2.06288 R3 2.06244 -0.00005 -0.00001 -0.00013 -0.00013 2.06231 R4 3.44423 -0.00007 -0.00001 -0.00026 -0.00027 3.44396 R5 2.06264 -0.00007 -0.00001 -0.00011 -0.00012 2.06252 R6 2.06285 -0.00001 -0.00001 0.00006 0.00005 2.06289 R7 2.06282 -0.00002 -0.00001 0.00002 0.00001 2.06283 R8 3.44518 -0.00021 -0.00003 -0.00065 -0.00068 3.44450 R9 2.06285 -0.00002 -0.00001 0.00002 0.00001 2.06287 R10 2.06282 0.00000 -0.00001 0.00007 0.00006 2.06288 R11 2.06235 0.00007 -0.00001 0.00023 0.00022 2.06257 R12 3.44388 0.00019 -0.00001 0.00110 0.00109 3.44497 A1 1.90991 0.00001 0.00002 -0.00011 -0.00009 1.90982 A2 1.93881 0.00002 0.00001 0.00009 0.00010 1.93892 A3 1.87181 0.00000 0.00001 -0.00008 -0.00007 1.87174 A4 1.93897 0.00004 0.00001 0.00018 0.00020 1.93917 A5 1.87214 -0.00003 0.00000 -0.00008 -0.00008 1.87206 A6 1.92978 -0.00005 -0.00005 -0.00002 -0.00007 1.92971 A7 1.93856 0.00007 0.00002 0.00023 0.00025 1.93881 A8 1.93873 0.00007 0.00002 0.00026 0.00028 1.93901 A9 1.93027 -0.00009 -0.00006 0.00001 -0.00005 1.93022 A10 1.90976 0.00004 0.00002 0.00007 0.00009 1.90985 A11 1.87197 -0.00004 0.00000 -0.00022 -0.00022 1.87176 A12 1.87216 -0.00005 0.00000 -0.00039 -0.00039 1.87177 A13 1.90987 -0.00001 0.00002 -0.00028 -0.00026 1.90961 A14 1.93894 -0.00004 0.00002 -0.00038 -0.00036 1.93858 A15 1.87190 -0.00002 0.00001 -0.00025 -0.00025 1.87165 A16 1.93910 -0.00005 0.00001 -0.00033 -0.00032 1.93878 A17 1.87185 0.00003 0.00001 0.00015 0.00015 1.87201 A18 1.92975 0.00009 -0.00006 0.00112 0.00105 1.93081 A19 1.79329 0.00002 -0.00002 0.00042 0.00041 1.79370 A20 1.79368 -0.00001 -0.00002 0.00015 0.00012 1.79380 A21 1.79321 -0.00001 -0.00002 0.00013 0.00011 1.79332 D1 1.18820 0.00000 0.00000 -0.00011 -0.00010 1.18810 D2 3.04610 0.00000 -0.00003 0.00020 0.00017 3.04627 D3 -3.04480 0.00000 0.00003 -0.00031 -0.00029 -3.04509 D4 -1.18690 0.00000 -0.00001 -0.00001 -0.00001 -1.18691 D5 -0.92810 0.00000 0.00001 -0.00015 -0.00014 -0.92824 D6 0.92980 0.00000 -0.00002 0.00016 0.00013 0.92993 D7 0.92962 0.00000 -0.00004 0.00373 0.00369 0.93331 D8 -0.92864 0.00001 -0.00001 0.00341 0.00340 -0.92524 D9 3.04600 0.00000 -0.00006 0.00388 0.00382 3.04982 D10 1.18774 0.00001 -0.00002 0.00356 0.00353 1.19128 D11 -1.18708 0.00000 -0.00003 0.00365 0.00362 -1.18346 D12 -3.04534 0.00001 0.00000 0.00333 0.00333 -3.04201 D13 1.18758 -0.00001 -0.00001 -0.00131 -0.00132 1.18626 D14 3.04554 0.00001 -0.00004 -0.00077 -0.00081 3.04473 D15 -3.04557 -0.00002 0.00002 -0.00169 -0.00167 -3.04724 D16 -1.18761 0.00000 -0.00001 -0.00115 -0.00116 -1.18877 D17 -0.92891 -0.00001 0.00000 -0.00134 -0.00134 -0.93025 D18 0.92905 0.00001 -0.00003 -0.00080 -0.00084 0.92821 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005025 0.001800 NO RMS Displacement 0.001791 0.001200 NO Predicted change in Energy=-3.842079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224807 -1.629706 0.293820 2 1 0 -1.178930 -2.028486 -0.055893 3 1 0 0.586537 -2.271515 -0.054687 4 1 0 -0.212895 -1.536640 1.381106 5 6 0 -1.298885 1.008253 0.296273 6 1 0 -1.221944 0.952748 1.383581 7 1 0 -1.169488 2.033782 -0.054751 8 1 0 -2.260562 0.624717 -0.049672 9 6 0 1.522733 0.619821 0.296372 10 1 0 2.345300 -0.007688 -0.051842 11 1 0 1.674153 1.643063 -0.052488 12 1 0 1.435391 0.584597 1.383768 13 16 0 -0.000289 -0.000116 -0.490657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091639 0.000000 3 H 1.091629 1.782115 0.000000 4 H 1.091326 1.800028 1.800176 0.000000 5 C 2.848242 3.059444 3.799325 2.971989 0.000000 6 H 2.975052 3.310845 3.966748 2.686119 1.091440 7 H 3.799352 4.062280 4.649646 3.965435 1.091637 8 H 3.056912 2.865215 4.061300 3.303261 1.091605 9 C 2.848556 3.799553 3.059335 2.973108 2.848229 10 H 3.058738 4.062492 2.866735 3.306871 3.799132 11 H 3.799605 4.649771 4.062861 3.965685 3.059996 12 H 2.974455 3.966800 3.308638 2.686355 2.972944 13 S 1.822465 2.385896 2.386145 2.430968 1.822751 6 7 8 9 10 6 H 0.000000 7 H 1.800052 0.000000 8 H 1.800152 1.782115 0.000000 9 C 2.970877 3.061148 3.799091 0.000000 10 H 3.963346 4.064646 4.649076 1.091622 0.000000 11 H 3.305482 2.870359 4.064360 1.091631 1.781971 12 H 2.682716 3.309814 3.964395 1.091466 1.799921 13 S 2.431699 2.386165 2.386152 1.823001 2.386295 11 12 13 11 H 0.000000 12 H 1.800053 0.000000 13 S 2.386585 2.432393 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304626 1.001008 0.265514 2 1 0 2.263936 0.614280 -0.083543 3 1 0 1.178923 2.028027 -0.082458 4 1 0 1.229717 0.942487 1.352693 5 6 0 0.214533 -1.630375 0.265264 6 1 0 0.197791 -1.537507 1.352617 7 1 0 -0.597983 -2.268692 -0.086931 8 1 0 1.168499 -2.033259 -0.080039 9 6 0 -1.519552 0.629128 0.265171 10 1 0 -1.663290 1.653864 -0.082527 11 1 0 -2.346128 0.007916 -0.084864 12 1 0 -1.433690 0.592102 1.352625 13 16 0 0.000286 0.000138 -0.520829 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9068126 5.9053922 3.6649086 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9226965682 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683256575 A.U. after 11 cycles Convg = 0.1731D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033353 -0.000047232 0.000027305 2 1 0.000019884 0.000010022 0.000003595 3 1 -0.000008597 0.000046434 0.000022422 4 1 -0.000005159 -0.000016731 0.000064285 5 6 -0.000010669 0.000013747 -0.000037880 6 1 -0.000026045 -0.000017390 -0.000010764 7 1 0.000021699 -0.000038463 0.000010118 8 1 -0.000013209 0.000016539 0.000008911 9 6 0.000050854 -0.000027544 -0.000034026 10 1 -0.000008807 -0.000003996 -0.000006178 11 1 -0.000036111 -0.000019118 -0.000017452 12 1 -0.000122717 -0.000066885 -0.000109129 13 16 0.000172228 0.000150617 0.000078793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172228 RMS 0.000054016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000218836 RMS 0.000055805 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.83D-07 DEPred=-3.84D-07 R= 2.30D+00 Trust test= 2.30D+00 RLast= 9.46D-03 DXMaxT set to 2.53D-01 ITU= 0 -1 1 1 1 0 Eigenvalues --- 0.00219 0.00235 0.00364 0.04139 0.07109 Eigenvalues --- 0.07219 0.07252 0.07343 0.07681 0.07779 Eigenvalues --- 0.11126 0.13239 0.13720 0.15233 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.16594 Eigenvalues --- 0.17663 0.20363 0.22276 0.27638 0.34435 Eigenvalues --- 0.34803 0.34804 0.34805 0.34807 0.34808 Eigenvalues --- 0.34939 0.35208 0.38416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.12210796D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.40989 0.36831 0.23189 -0.01008 Iteration 1 RMS(Cart)= 0.00195200 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06290 -0.00002 -0.00007 0.00001 -0.00006 2.06284 R2 2.06288 -0.00004 -0.00008 0.00000 -0.00008 2.06280 R3 2.06231 0.00006 0.00011 -0.00003 0.00007 2.06238 R4 3.44396 0.00005 0.00018 -0.00001 0.00017 3.44413 R5 2.06252 -0.00001 0.00002 -0.00005 -0.00002 2.06250 R6 2.06289 -0.00004 -0.00008 0.00000 -0.00009 2.06281 R7 2.06283 0.00000 -0.00004 0.00002 -0.00003 2.06281 R8 3.44450 0.00000 0.00010 -0.00004 0.00005 3.44455 R9 2.06287 0.00000 -0.00005 0.00001 -0.00004 2.06283 R10 2.06288 -0.00001 -0.00007 0.00002 -0.00005 2.06283 R11 2.06257 -0.00010 -0.00013 -0.00004 -0.00017 2.06241 R12 3.44497 -0.00021 -0.00073 0.00012 -0.00061 3.44436 A1 1.90982 0.00002 0.00010 0.00000 0.00009 1.90991 A2 1.93892 0.00000 -0.00009 0.00013 0.00004 1.93895 A3 1.87174 -0.00001 0.00016 -0.00012 0.00005 1.87179 A4 1.93917 -0.00001 -0.00014 0.00010 -0.00005 1.93912 A5 1.87206 -0.00005 -0.00004 -0.00010 -0.00014 1.87192 A6 1.92971 0.00005 0.00002 -0.00002 0.00001 1.92971 A7 1.93881 0.00001 -0.00003 0.00006 0.00003 1.93884 A8 1.93901 -0.00003 -0.00014 0.00006 -0.00009 1.93893 A9 1.93022 0.00000 -0.00026 0.00006 -0.00020 1.93002 A10 1.90985 0.00000 0.00005 0.00003 0.00008 1.90993 A11 1.87176 -0.00002 0.00009 -0.00010 0.00000 1.87175 A12 1.87177 0.00004 0.00030 -0.00011 0.00019 1.87196 A13 1.90961 0.00003 0.00024 0.00002 0.00026 1.90987 A14 1.93858 0.00008 0.00028 -0.00002 0.00026 1.93884 A15 1.87165 0.00003 0.00029 -0.00011 0.00018 1.87183 A16 1.93878 0.00010 0.00017 0.00010 0.00027 1.93905 A17 1.87201 -0.00002 -0.00004 0.00001 -0.00003 1.87198 A18 1.93081 -0.00022 -0.00095 -0.00001 -0.00095 1.92985 A19 1.79370 -0.00005 -0.00045 0.00015 -0.00030 1.79340 A20 1.79380 -0.00004 -0.00024 -0.00001 -0.00024 1.79356 A21 1.79332 0.00007 -0.00011 0.00019 0.00008 1.79340 D1 1.18810 0.00000 0.00085 0.00072 0.00156 1.18966 D2 3.04627 0.00004 0.00052 0.00097 0.00149 3.04776 D3 -3.04509 -0.00001 0.00103 0.00060 0.00163 -3.04346 D4 -1.18691 0.00003 0.00070 0.00085 0.00155 -1.18537 D5 -0.92824 -0.00002 0.00084 0.00065 0.00149 -0.92676 D6 0.92993 0.00002 0.00051 0.00090 0.00141 0.93134 D7 0.93331 -0.00004 -0.00403 0.00036 -0.00367 0.92964 D8 -0.92524 0.00000 -0.00360 0.00026 -0.00334 -0.92858 D9 3.04982 -0.00004 -0.00416 0.00040 -0.00376 3.04607 D10 1.19128 0.00000 -0.00373 0.00030 -0.00343 1.18785 D11 -1.18346 -0.00003 -0.00389 0.00033 -0.00357 -1.18703 D12 -3.04201 0.00001 -0.00347 0.00023 -0.00324 -3.04525 D13 1.18626 0.00001 0.00092 0.00093 0.00186 1.18812 D14 3.04473 -0.00003 0.00033 0.00116 0.00148 3.04621 D15 -3.04724 0.00005 0.00133 0.00090 0.00224 -3.04500 D16 -1.18877 0.00001 0.00074 0.00112 0.00187 -1.18691 D17 -0.93025 0.00003 0.00096 0.00103 0.00199 -0.92826 D18 0.92821 -0.00001 0.00037 0.00125 0.00162 0.92983 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005137 0.001800 NO RMS Displacement 0.001952 0.001200 NO Predicted change in Energy=-3.649273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224692 -1.629480 0.294655 2 1 0 -1.178153 -2.029167 -0.055724 3 1 0 0.587487 -2.270889 -0.052504 4 1 0 -0.213921 -1.535568 1.381918 5 6 0 -1.298823 1.008189 0.296176 6 1 0 -1.223554 0.950029 1.383451 7 1 0 -1.167359 2.034282 -0.052280 8 1 0 -2.260566 0.626860 -0.051974 9 6 0 1.522637 0.619628 0.295465 10 1 0 2.345429 -0.006879 -0.053961 11 1 0 1.672909 1.643448 -0.052107 12 1 0 1.435271 0.582660 1.382712 13 16 0 -0.000353 -0.000283 -0.490896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091606 0.000000 3 H 1.091586 1.782112 0.000000 4 H 1.091364 1.800054 1.800143 0.000000 5 C 2.847992 3.060053 3.798960 2.970951 0.000000 6 H 2.972721 3.308912 3.964360 2.682826 1.091428 7 H 3.798965 4.063464 4.649083 3.963559 1.091591 8 H 3.058759 2.868120 4.063048 3.304678 1.091591 9 C 2.848095 3.799173 3.057887 2.973363 2.848091 10 H 3.059394 4.062669 2.866374 3.308914 3.799149 11 H 3.799104 4.649373 4.062040 3.965186 3.058766 12 H 2.972021 3.964937 3.304742 2.684535 2.972694 13 S 1.822553 2.385992 2.386083 2.431079 1.822780 6 7 8 9 10 6 H 0.000000 7 H 1.800024 0.000000 8 H 1.800078 1.782116 0.000000 9 C 2.972280 3.059126 3.799131 0.000000 10 H 3.964778 4.062760 4.649389 1.091602 0.000000 11 H 3.306229 2.867032 4.062718 1.091602 1.782096 12 H 2.684085 3.307582 3.964782 1.091378 1.799993 13 S 2.431562 2.386157 2.386321 1.822677 2.386136 11 12 13 11 H 0.000000 12 H 1.800124 0.000000 13 S 2.386251 2.431306 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683697 1.495382 0.265426 2 1 0 1.711829 1.603980 -0.084936 3 1 0 0.090443 2.343587 -0.081212 4 1 0 0.646406 1.407910 1.352640 5 6 0 0.953327 -1.339817 0.265284 6 1 0 0.898028 -1.263090 1.352607 7 1 0 0.532122 -2.284468 -0.083704 8 1 0 1.984108 -1.251185 -0.082862 9 6 0 -1.636959 -0.155739 0.265379 10 1 0 -2.244665 0.681249 -0.083532 11 1 0 -2.075522 -1.092801 -0.082718 12 1 0 -1.542601 -0.146110 1.352628 13 16 0 -0.000034 0.000123 -0.520965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9070058 5.9065601 3.6656925 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9336990252 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19065846. SCF Done: E(RB3LYP) = -517.683265652 A.U. after 10 cycles Convg = 0.6953D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059448 -0.000051792 -0.000008281 2 1 0.000000679 0.000006931 0.000006492 3 1 0.000004552 -0.000019419 -0.000005680 4 1 0.000004161 0.000024657 -0.000022452 5 6 0.000014054 0.000028833 0.000021719 6 1 0.000034951 -0.000017209 0.000024469 7 1 0.000002938 0.000005906 -0.000007158 8 1 0.000017619 -0.000024949 -0.000000445 9 6 -0.000003519 -0.000058737 -0.000035517 10 1 -0.000014159 -0.000005079 -0.000002124 11 1 -0.000023775 0.000002057 0.000004793 12 1 0.000007191 0.000027654 0.000013652 13 16 0.000014756 0.000081147 0.000010531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081147 RMS 0.000025841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000052842 RMS 0.000022983 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.08D-06 DEPred=-3.65D-07 R= 2.49D+01 SS= 1.41D+00 RLast= 1.05D-02 DXNew= 4.2523D-01 3.1503D-02 Trust test= 2.49D+01 RLast= 1.05D-02 DXMaxT set to 2.53D-01 ITU= 1 0 -1 1 1 1 0 Eigenvalues --- 0.00174 0.00238 0.00475 0.04963 0.07109 Eigenvalues --- 0.07228 0.07407 0.07551 0.07657 0.07971 Eigenvalues --- 0.10718 0.13197 0.14258 0.15535 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16157 0.16537 Eigenvalues --- 0.17509 0.21625 0.23288 0.28738 0.34750 Eigenvalues --- 0.34753 0.34803 0.34804 0.34807 0.34808 Eigenvalues --- 0.35030 0.36733 0.39101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.94372358D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.23956 0.33181 0.21960 0.20840 0.00063 Iteration 1 RMS(Cart)= 0.00042007 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06284 -0.00001 -0.00002 0.00000 -0.00002 2.06282 R2 2.06280 0.00002 -0.00002 0.00002 0.00000 2.06280 R3 2.06238 -0.00002 0.00001 -0.00002 0.00000 2.06238 R4 3.44413 0.00004 -0.00001 0.00014 0.00013 3.44425 R5 2.06250 0.00002 0.00001 -0.00001 0.00000 2.06250 R6 2.06281 0.00001 -0.00002 0.00000 -0.00001 2.06280 R7 2.06281 0.00000 -0.00003 0.00003 0.00000 2.06281 R8 3.44455 -0.00005 -0.00005 -0.00007 -0.00012 3.44443 R9 2.06283 -0.00001 -0.00003 0.00001 -0.00002 2.06281 R10 2.06283 0.00000 -0.00003 0.00002 -0.00001 2.06282 R11 2.06241 0.00002 0.00002 -0.00003 -0.00001 2.06239 R12 3.44436 -0.00004 -0.00009 -0.00002 -0.00010 3.44426 A1 1.90991 0.00000 0.00004 -0.00001 0.00003 1.90994 A2 1.93895 0.00001 -0.00007 0.00010 0.00003 1.93898 A3 1.87179 0.00001 0.00010 -0.00007 0.00003 1.87182 A4 1.93912 0.00001 -0.00005 0.00006 0.00001 1.93913 A5 1.87192 0.00003 0.00007 -0.00007 -0.00001 1.87192 A6 1.92971 -0.00005 -0.00008 -0.00001 -0.00009 1.92962 A7 1.93884 0.00003 0.00000 0.00011 0.00011 1.93895 A8 1.93893 0.00003 0.00000 0.00004 0.00004 1.93897 A9 1.93002 -0.00004 -0.00018 0.00007 -0.00011 1.92990 A10 1.90993 0.00002 0.00003 0.00005 0.00008 1.91000 A11 1.87175 0.00001 0.00007 -0.00008 -0.00001 1.87174 A12 1.87196 -0.00005 0.00009 -0.00019 -0.00011 1.87185 A13 1.90987 0.00002 0.00003 0.00007 0.00010 1.90997 A14 1.93884 0.00000 0.00004 0.00004 0.00008 1.93892 A15 1.87183 0.00000 0.00010 -0.00005 0.00006 1.87189 A16 1.93905 -0.00002 -0.00007 0.00004 -0.00003 1.93902 A17 1.87198 -0.00004 0.00001 -0.00010 -0.00009 1.87189 A18 1.92985 0.00003 -0.00011 -0.00001 -0.00012 1.92973 A19 1.79340 -0.00002 -0.00015 0.00003 -0.00012 1.79327 A20 1.79356 0.00003 -0.00004 0.00004 0.00000 1.79356 A21 1.79340 -0.00003 -0.00019 0.00016 -0.00003 1.79337 D1 1.18966 0.00001 -0.00051 0.00119 0.00068 1.19034 D2 3.04776 -0.00002 -0.00077 0.00137 0.00061 3.04836 D3 -3.04346 0.00002 -0.00037 0.00110 0.00073 -3.04273 D4 -1.18537 -0.00001 -0.00063 0.00129 0.00065 -1.18471 D5 -0.92676 0.00002 -0.00044 0.00112 0.00068 -0.92608 D6 0.93134 -0.00001 -0.00070 0.00130 0.00061 0.93195 D7 0.92964 0.00001 -0.00036 0.00084 0.00048 0.93012 D8 -0.92858 -0.00001 -0.00021 0.00075 0.00053 -0.92805 D9 3.04607 0.00002 -0.00042 0.00096 0.00054 3.04661 D10 1.18785 0.00000 -0.00027 0.00087 0.00059 1.18844 D11 -1.18703 0.00003 -0.00031 0.00088 0.00057 -1.18646 D12 -3.04525 0.00000 -0.00016 0.00078 0.00062 -3.04463 D13 1.18812 0.00001 -0.00075 0.00056 -0.00019 1.18793 D14 3.04621 -0.00001 -0.00099 0.00065 -0.00034 3.04588 D15 -3.04500 0.00002 -0.00066 0.00057 -0.00009 -3.04509 D16 -1.18691 -0.00001 -0.00090 0.00066 -0.00024 -1.18714 D17 -0.92826 -0.00001 -0.00080 0.00054 -0.00026 -0.92852 D18 0.92983 -0.00003 -0.00103 0.00063 -0.00040 0.92943 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-6.993418D-08 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) 1.8226 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0914 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0916 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8228 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8227 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4298 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0939 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2456 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.1036 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2531 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5645 -DE/DX = -0.0001 ! ! A7 A(6,5,7) 111.0872 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0923 -DE/DX = 0.0 ! ! A9 A(6,5,13) 110.5819 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.4308 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2435 -DE/DX = 0.0 ! ! A12 A(8,5,13) 107.2554 -DE/DX = -0.0001 ! ! A13 A(10,9,11) 109.4273 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0873 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2482 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0995 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2564 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5723 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7541 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7634 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7542 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.1625 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.6235 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.3775 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -67.9164 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.0992 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.3619 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 53.2642 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) -53.2038 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) 174.5267 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) 68.0587 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -68.012 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -174.48 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0742 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.5352 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4657 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0047 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.1857 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.2753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224692 -1.629480 0.294655 2 1 0 -1.178153 -2.029167 -0.055724 3 1 0 0.587487 -2.270889 -0.052504 4 1 0 -0.213921 -1.535568 1.381918 5 6 0 -1.298823 1.008189 0.296176 6 1 0 -1.223554 0.950029 1.383451 7 1 0 -1.167359 2.034282 -0.052280 8 1 0 -2.260566 0.626860 -0.051974 9 6 0 1.522637 0.619628 0.295465 10 1 0 2.345429 -0.006879 -0.053961 11 1 0 1.672909 1.643448 -0.052107 12 1 0 1.435271 0.582660 1.382712 13 16 0 -0.000353 -0.000283 -0.490896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091606 0.000000 3 H 1.091586 1.782112 0.000000 4 H 1.091364 1.800054 1.800143 0.000000 5 C 2.847992 3.060053 3.798960 2.970951 0.000000 6 H 2.972721 3.308912 3.964360 2.682826 1.091428 7 H 3.798965 4.063464 4.649083 3.963559 1.091591 8 H 3.058759 2.868120 4.063048 3.304678 1.091591 9 C 2.848095 3.799173 3.057887 2.973363 2.848091 10 H 3.059394 4.062669 2.866374 3.308914 3.799149 11 H 3.799104 4.649373 4.062040 3.965186 3.058766 12 H 2.972021 3.964937 3.304742 2.684535 2.972694 13 S 1.822553 2.385992 2.386083 2.431079 1.822780 6 7 8 9 10 6 H 0.000000 7 H 1.800024 0.000000 8 H 1.800078 1.782116 0.000000 9 C 2.972280 3.059126 3.799131 0.000000 10 H 3.964778 4.062760 4.649389 1.091602 0.000000 11 H 3.306229 2.867032 4.062718 1.091602 1.782096 12 H 2.684085 3.307582 3.964782 1.091378 1.799993 13 S 2.431562 2.386157 2.386321 1.822677 2.386136 11 12 13 11 H 0.000000 12 H 1.800124 0.000000 13 S 2.386251 2.431306 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683697 1.495382 0.265426 2 1 0 1.711829 1.603980 -0.084936 3 1 0 0.090443 2.343587 -0.081212 4 1 0 0.646406 1.407910 1.352640 5 6 0 0.953327 -1.339817 0.265284 6 1 0 0.898028 -1.263090 1.352607 7 1 0 0.532122 -2.284468 -0.083704 8 1 0 1.984108 -1.251185 -0.082862 9 6 0 -1.636959 -0.155739 0.265379 10 1 0 -2.244665 0.681249 -0.083532 11 1 0 -2.075522 -1.092801 -0.082718 12 1 0 -1.542601 -0.146110 1.352628 13 16 0 -0.000034 0.000123 -0.520965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9070058 5.9065601 3.6656925 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16707 -10.41827 -10.41826 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92093 Alpha occ. eigenvalues -- -0.92090 -0.81206 -0.66850 -0.66215 -0.66214 Alpha occ. eigenvalues -- -0.62222 -0.62219 -0.60268 -0.58062 -0.58059 Alpha occ. eigenvalues -- -0.51510 Alpha virt. eigenvalues -- -0.17627 -0.17621 -0.13429 -0.09934 -0.05810 Alpha virt. eigenvalues -- -0.05807 -0.05748 -0.02778 -0.02774 -0.00502 Alpha virt. eigenvalues -- -0.00487 0.01357 0.16089 0.17617 0.17618 Alpha virt. eigenvalues -- 0.23367 0.23371 0.25263 0.37267 0.39646 Alpha virt. eigenvalues -- 0.39649 0.45545 0.48790 0.48800 0.56396 Alpha virt. eigenvalues -- 0.58586 0.59306 0.59321 0.65037 0.65039 Alpha virt. eigenvalues -- 0.65523 0.66938 0.71065 0.71071 0.71726 Alpha virt. eigenvalues -- 0.71731 0.71843 0.80384 0.80390 1.09284 Alpha virt. eigenvalues -- 1.10788 1.10790 1.21619 1.24087 1.24090 Alpha virt. eigenvalues -- 1.31733 1.31737 1.39904 1.74935 1.81887 Alpha virt. eigenvalues -- 1.81894 1.82554 1.82577 1.84393 1.84396 Alpha virt. eigenvalues -- 1.87310 1.87311 1.89735 1.91307 1.91316 Alpha virt. eigenvalues -- 2.14991 2.14994 2.15216 2.15334 2.16383 Alpha virt. eigenvalues -- 2.16386 2.38463 2.42229 2.42236 2.59524 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63298 2.63881 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99004 2.99010 3.18694 3.20245 Alpha virt. eigenvalues -- 3.20247 3.21845 3.22610 3.22613 3.70236 Alpha virt. eigenvalues -- 4.20636 4.23990 4.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162925 0.381897 0.381880 0.376175 -0.030097 -0.004097 2 H 0.381897 0.462050 -0.014793 -0.018456 -0.000567 -0.000282 3 H 0.381880 -0.014793 0.462098 -0.018438 0.002099 0.000005 4 H 0.376175 -0.018456 -0.018438 0.492208 -0.004108 0.004024 5 C -0.030097 -0.000567 0.002099 -0.004108 5.162878 0.376160 6 H -0.004097 -0.000282 0.000005 0.004024 0.376160 0.492205 7 H 0.002099 0.000000 -0.000052 0.000005 0.381884 -0.018458 8 H -0.000569 0.001490 0.000001 -0.000283 0.381882 -0.018453 9 C -0.030106 0.002099 -0.000578 -0.004087 -0.030098 -0.004095 10 H -0.000573 0.000001 0.001497 -0.000282 0.002098 0.000005 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000572 -0.000283 12 H -0.004093 0.000005 -0.000283 0.004012 -0.004094 0.004013 13 S 0.250592 -0.030600 -0.030583 -0.032214 0.250611 -0.032179 7 8 9 10 11 12 1 C 0.002099 -0.000569 -0.030106 -0.000573 0.002098 -0.004093 2 H 0.000000 0.001490 0.002099 0.000001 -0.000052 0.000005 3 H -0.000052 0.000001 -0.000578 0.001497 0.000001 -0.000283 4 H 0.000005 -0.000283 -0.004087 -0.000282 0.000005 0.004012 5 C 0.381884 0.381882 -0.030098 0.002098 -0.000572 -0.004094 6 H -0.018458 -0.018453 -0.004095 0.000005 -0.000283 0.004013 7 H 0.462114 -0.014798 -0.000572 0.000001 0.001493 -0.000282 8 H -0.014798 0.462104 0.002098 -0.000052 0.000001 0.000005 9 C -0.000572 0.002098 5.162901 0.381882 0.381885 0.376170 10 H 0.000001 -0.000052 0.381882 0.462108 -0.014799 -0.018458 11 H 0.001493 0.000001 0.381885 -0.014799 0.462083 -0.018444 12 H -0.000282 0.000005 0.376170 -0.018458 -0.018444 0.492204 13 S -0.030591 -0.030582 0.250596 -0.030584 -0.030580 -0.032197 13 1 C 0.250592 2 H -0.030600 3 H -0.030583 4 H -0.032214 5 C 0.250611 6 H -0.032179 7 H -0.030591 8 H -0.030582 9 C 0.250596 10 H -0.030584 11 H -0.030580 12 H -0.032197 13 S 14.971323 Mulliken atomic charges: 1 1 C -0.488131 2 H 0.217208 3 H 0.217149 4 H 0.201439 5 C -0.488075 6 H 0.201434 7 H 0.217157 8 H 0.217158 9 C -0.488095 10 H 0.217158 11 H 0.217165 12 H 0.201443 13 S 0.556989 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147665 5 C 0.147675 9 C 0.147672 13 S 0.556989 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 414.0041 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9652 Tot= 0.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8875 YY= -22.8886 ZZ= -30.6369 XY= 0.0000 XZ= -0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5835 YY= 2.5824 ZZ= -5.1659 XY= 0.0000 XZ= -0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8943 YYY= 0.8437 ZZZ= 5.4656 XYY= 2.8894 XXY= -0.8425 XXZ= -0.7852 XZZ= 0.0042 YZZ= -0.0025 YYZ= -0.7829 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2576 YYYY= -194.2413 ZZZZ= -76.3637 XXXY= 0.0000 XXXZ= -2.4853 YYYX= -0.0025 YYYZ= 0.7342 ZZZX= 0.0051 ZZZY= -0.0041 XXYY= -64.7390 XXZZ= -50.5115 YYZZ= -50.5200 XXYZ= -0.7334 YYXZ= 2.4760 ZZXY= 0.0033 N-N= 1.859336990252D+02 E-N=-1.583491675661D+03 KE= 5.151291951488D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\21- Jan-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Title Card Requi red\\1,1\C,-0.2246920499,-1.6294798727,0.2946550722\H,-1.1781528525,-2 .0291666905,-0.0557241343\H,0.5874872338,-2.2708885857,-0.0525038878\H ,-0.213921038,-1.5355684737,1.3819176738\C,-1.2988232799,1.0081888442, 0.2961763298\H,-1.223553776,0.9500293835,1.3834514927\H,-1.1673592379, 2.0342816797,-0.052280303\H,-2.2605662955,0.6268599366,-0.0519743394\C ,1.5226374956,0.6196278537,0.2954651307\H,2.3454289716,-0.0068788114,- 0.0539612762\H,1.6729090355,1.643448081,-0.0521065981\H,1.4352714391,0 .5826599443,1.3827121848\S,-0.0003526456,-0.000283289,-0.490896345\\Ve rsion=EM64L-G09RevC.01\State=1-A\HF=-517.6832657\RMSD=6.953e-09\RMSF=2 .584e-05\Dipole=0.0001004,-0.0002136,0.3797221\Quadrupole=1.9207165,1. 9199993,-3.8407158,0.0001972,-0.0012667,0.0034798\PG=C01 [X(C3H9S1)]\\ @ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 3 minutes 59.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:40:13 2013.