Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63969/Gau-15983.inp -scrdir=/home/scan-user-1/run/63969/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15984. 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. 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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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729199.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- S(CH3)3_opt_HCP --------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 4.98623 1.18414 1.20025 H 4.62814 2.19244 1.20113 H 4.631 0.67873 2.0739 H 6.05623 1.18565 1.19937 C 4.98403 1.18569 -1.20025 H 4.6274 0.68127 -2.0739 H 4.62575 2.19392 -1.19929 H 6.05403 1.18741 -1.2012 C 4.9884 -0.89397 -0.00134 H 4.63492 -1.39893 0.87328 H 4.63013 -1.39894 -0.87402 H 6.05839 -0.89229 -0.00428 S 4.49622 0.49118 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4713 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.9889 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 179.9889 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -60.0111 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.0111 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 59.9889 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 179.9973 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 59.9973 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -60.0027 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 179.9973 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 59.9973 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -60.0027 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 59.8889 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 179.8889 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 179.8889 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -60.1111 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.1111 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 59.8889 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 4.986230 1.184142 1.200250 2 1 0 4.628139 2.192443 1.201131 3 1 0 4.630996 0.678728 2.073900 4 1 0 6.056229 1.185654 1.199370 5 6 0 4.984035 1.185692 -1.200249 6 1 0 4.627401 0.681266 -2.073900 7 1 0 4.625745 2.193922 -1.199294 8 1 0 6.054033 1.187415 -1.201203 9 6 0 4.988398 -0.893973 -0.001344 10 1 0 4.634921 -1.398933 0.873281 11 1 0 4.630131 -1.398939 -0.874015 12 1 0 6.058393 -0.892292 -0.004278 13 16 0 4.496222 0.491184 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 2.628085 3.331922 2.628264 0.000000 6 H 3.331922 3.606866 4.147802 3.606973 1.070000 7 H 2.628196 2.400426 3.606888 2.969255 1.070000 8 H 2.628153 2.968916 3.606951 2.400575 1.070000 9 C 2.400500 3.331921 2.628263 2.628085 2.400500 10 H 2.627281 3.606315 2.399620 2.967582 3.331920 11 H 3.331920 4.147802 3.606509 3.607327 2.629067 12 H 2.629068 3.607523 2.970587 2.401381 2.627281 13 S 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.628152 3.331921 2.628196 0.000000 10 H 3.607375 4.147802 3.606460 1.070000 0.000000 11 H 2.401454 3.607558 2.970484 1.070000 1.747303 12 H 2.967685 3.606280 2.399547 1.070000 1.747303 13 S 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.086720 2.086720 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4603658 8.4603606 4.9948694 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1826468691 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. Symmetry not 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=19065862. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.448589661 A.U. after 12 cycles Convg = 0.6065D-08 -V/T = 1.9994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13241 -10.39688 -10.39688 -10.39687 -8.21679 Alpha occ. eigenvalues -- -6.17858 -6.17858 -6.16941 -1.21648 -0.99949 Alpha occ. eigenvalues -- -0.99948 -0.80065 -0.75175 -0.72647 -0.72647 Alpha occ. eigenvalues -- -0.65297 -0.65296 -0.61993 -0.61992 -0.61508 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.12049 -0.09722 -0.09721 -0.08664 -0.08656 Alpha virt. eigenvalues -- -0.07883 -0.02769 -0.02768 0.01617 0.01635 Alpha virt. eigenvalues -- 0.02395 0.04261 0.14060 0.18724 0.18725 Alpha virt. eigenvalues -- 0.20363 0.26477 0.26478 0.41064 0.42342 Alpha virt. eigenvalues -- 0.42347 0.49401 0.49411 0.49418 0.53955 Alpha virt. eigenvalues -- 0.53960 0.59975 0.64451 0.64796 0.64797 Alpha virt. eigenvalues -- 0.65608 0.69277 0.75201 0.75203 0.77391 Alpha virt. eigenvalues -- 0.77393 0.78777 1.02546 1.08353 1.08354 Alpha virt. eigenvalues -- 1.23862 1.23874 1.25315 1.32612 1.32613 Alpha virt. eigenvalues -- 1.45635 1.45644 1.57586 1.80835 1.80841 Alpha virt. eigenvalues -- 1.81429 1.85675 1.87980 1.87986 1.89814 Alpha virt. eigenvalues -- 1.91681 1.91681 2.02227 2.14658 2.14659 Alpha virt. eigenvalues -- 2.17873 2.25054 2.25065 2.25410 2.31572 Alpha virt. eigenvalues -- 2.31573 2.46936 2.46939 2.48160 2.64176 Alpha virt. eigenvalues -- 2.64178 2.67218 2.71413 2.71415 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05844 3.20624 3.21082 Alpha virt. eigenvalues -- 3.21085 3.21258 3.30710 3.30713 3.83201 Alpha virt. eigenvalues -- 4.31901 4.31903 4.32402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225513 0.401128 0.401126 0.349230 -0.053890 0.007532 2 H 0.401128 0.450716 -0.003226 -0.022778 0.000729 0.000324 3 H 0.401126 -0.003226 0.450699 -0.022784 0.007530 -0.000161 4 H 0.349230 -0.022778 -0.022784 0.547559 -0.018861 -0.000372 5 C -0.053890 0.000729 0.007530 -0.018861 5.225543 0.401114 6 H 0.007532 0.000324 -0.000161 -0.000372 0.401114 0.450712 7 H 0.000711 0.004602 0.000324 -0.002350 0.401108 -0.003229 8 H -0.018855 -0.002353 -0.000372 0.016295 0.349256 -0.022779 9 C -0.053863 0.007532 0.000706 -0.018840 -0.053847 0.000735 10 H 0.000720 0.000325 0.004604 -0.002355 0.007530 0.000323 11 H 0.007530 -0.000161 0.000324 -0.000373 0.000716 0.004596 12 H -0.018845 -0.000373 -0.002343 0.016274 -0.018870 -0.002360 13 S 0.234693 -0.059189 -0.059162 -0.021477 0.234654 -0.059169 7 8 9 10 11 12 1 C 0.000711 -0.018855 -0.053863 0.000720 0.007530 -0.018845 2 H 0.004602 -0.002353 0.007532 0.000325 -0.000161 -0.000373 3 H 0.000324 -0.000372 0.000706 0.004604 0.000324 -0.002343 4 H -0.002350 0.016295 -0.018840 -0.002355 -0.000373 0.016274 5 C 0.401108 0.349256 -0.053847 0.007530 0.000716 -0.018870 6 H -0.003229 -0.022779 0.000735 0.000323 0.004596 -0.002360 7 H 0.450694 -0.022776 0.007530 -0.000161 0.000323 -0.000371 8 H -0.022776 0.547493 -0.018872 -0.000371 -0.002349 0.016322 9 C 0.007530 -0.018872 5.225627 0.401096 0.401124 0.349262 10 H -0.000161 -0.000371 0.401096 0.450698 -0.003223 -0.022751 11 H 0.000323 -0.002349 0.401124 -0.003223 0.450664 -0.022810 12 H -0.000371 0.016322 0.349262 -0.022751 -0.022810 0.547538 13 S -0.059143 -0.021490 0.234611 -0.059141 -0.059158 -0.021503 13 1 C 0.234693 2 H -0.059189 3 H -0.059162 4 H -0.021477 5 C 0.234654 6 H -0.059169 7 H -0.059143 8 H -0.021490 9 C 0.234611 10 H -0.059141 11 H -0.059158 12 H -0.021503 13 S 15.146178 Mulliken atomic charges: 1 1 C -0.482730 2 H 0.222724 3 H 0.222735 4 H 0.180834 5 C -0.482713 6 H 0.222735 7 H 0.222740 8 H 0.180850 9 C -0.482802 10 H 0.222706 11 H 0.222797 12 H 0.180830 13 S 0.569295 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143562 5 C 0.143612 9 C 0.143530 13 S 0.569295 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 3847.9637 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 23.9309 Y= 2.3629 Z= -0.0020 Tot= 24.0473 Quadrupole moment (field-independent basis, Debye-Ang): XX= 88.0535 YY= -22.2569 ZZ= -23.4196 XY= 11.7608 XZ= -0.0024 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.9278 YY= -36.3826 ZZ= -37.5453 XY= 11.7608 XZ= -0.0024 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 146.7337 YYY= -34.2883 ZZZ= 0.0333 XYY= -109.6515 XXY= 43.2236 XXZ= 0.0218 XZZ= -115.4339 YZZ= -11.2162 YYZ= 0.0077 XYZ= -0.0082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1380.7815 YYYY= -183.8926 ZZZZ= -149.5772 XXXY= 71.7421 XXXZ= 0.1989 YYYX= -170.2797 YYYZ= 0.0137 ZZZX= 0.1365 ZZZY= 0.0017 XXYY= -586.2613 XXZZ= -607.5060 YYZZ= -55.2227 XXYZ= -0.0278 YYXZ= 0.0324 ZZXY= -53.9136 N-N= 2.181826468691D+02 E-N=-1.648896502782D+03 KE= 5.177449131852D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.094609769 0.123139465 0.213290927 2 1 -0.003136785 0.016500820 0.008716918 3 1 -0.003096919 -0.000723287 0.018651938 4 1 0.025742464 0.007359992 0.012691560 5 6 0.094182309 0.123402556 -0.213303132 6 1 -0.003127083 -0.000706482 -0.018650882 7 1 -0.003158667 0.016510061 -0.008694839 8 1 0.025717878 0.007374075 -0.012724790 9 6 0.094979727 -0.246051910 -0.000270000 10 1 -0.003087392 -0.015849494 0.009914928 11 1 -0.003118514 -0.015849677 -0.009920044 12 1 0.025718815 -0.014538325 -0.000046400 13 16 -0.342225599 -0.000567794 0.000343816 ------------------------------------------------------------------- Cartesian Forces: Max 0.342225599 RMS 0.092079242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.313857795 RMS 0.076899947 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 --- 0.04736 0.04736 0.04736 0.06762 0.09742 Eigenvalues --- 0.09742 0.09742 0.09742 0.09742 0.09742 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17705 Eigenvalues --- 0.17705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.87536 0.87536 0.87536 RFO step: Lambda=-2.69629701D-01 EMin= 4.73556870D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.08803033 RMS(Int)= 0.00021624 Iteration 2 RMS(Cart)= 0.00014409 RMS(Int)= 0.00008615 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R2 2.02201 0.01660 0.00000 0.01560 0.01560 2.03760 R3 2.02201 0.02574 0.00000 0.02419 0.02419 2.04620 R4 2.77790 0.31386 0.00000 0.16535 0.16535 2.94325 R5 2.02201 0.01660 0.00000 0.01560 0.01560 2.03761 R6 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R7 2.02201 0.02574 0.00000 0.02419 0.02419 2.04620 R8 2.77790 0.31384 0.00000 0.16534 0.16534 2.94323 R9 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R10 2.02201 0.01662 0.00000 0.01561 0.01561 2.03762 R11 2.02201 0.02569 0.00000 0.02414 0.02414 2.04615 R12 2.77790 0.31375 0.00000 0.16529 0.16529 2.94319 A1 1.91063 -0.01062 0.00000 -0.01559 -0.01562 1.89501 A2 1.91063 -0.01103 0.00000 -0.01514 -0.01531 1.89533 A3 1.91063 0.00702 0.00000 0.00968 0.00957 1.92021 A4 1.91063 -0.01103 0.00000 -0.01515 -0.01532 1.89531 A5 1.91063 0.00703 0.00000 0.00969 0.00959 1.92022 A6 1.91063 0.01863 0.00000 0.02651 0.02633 1.93696 A7 1.91063 -0.01062 0.00000 -0.01559 -0.01562 1.89501 A8 1.91063 -0.01103 0.00000 -0.01515 -0.01532 1.89531 A9 1.91063 0.00703 0.00000 0.00969 0.00959 1.92022 A10 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89533 A11 1.91063 0.00702 0.00000 0.00968 0.00958 1.92021 A12 1.91063 0.01863 0.00000 0.02650 0.02632 1.93695 A13 1.91063 -0.01068 0.00000 -0.01568 -0.01571 1.89492 A14 1.91063 -0.01100 0.00000 -0.01509 -0.01527 1.89537 A15 1.91063 0.00708 0.00000 0.00977 0.00967 1.92030 A16 1.91063 -0.01099 0.00000 -0.01509 -0.01526 1.89537 A17 1.91063 0.00709 0.00000 0.00979 0.00968 1.92031 A18 1.91063 0.01849 0.00000 0.02630 0.02613 1.93676 A19 1.91063 -0.00133 0.00000 -0.00240 -0.00241 1.90823 A20 1.91063 -0.00138 0.00000 -0.00246 -0.00247 1.90816 A21 1.91063 -0.00139 0.00000 -0.00248 -0.00249 1.90814 D1 1.04700 0.00388 0.00000 0.00662 0.00667 1.05368 D2 3.14140 0.00052 0.00000 0.00061 0.00067 -3.14112 D3 3.14140 -0.00052 0.00000 -0.00062 -0.00068 3.14072 D4 -1.04739 -0.00389 0.00000 -0.00663 -0.00668 -1.05407 D5 -1.04739 0.00168 0.00000 0.00300 0.00300 -1.04439 D6 1.04700 -0.00169 0.00000 -0.00301 -0.00301 1.04399 D7 3.14155 0.00052 0.00000 0.00062 0.00067 -3.14097 D8 1.04715 0.00388 0.00000 0.00662 0.00667 1.05382 D9 -1.04724 -0.00388 0.00000 -0.00662 -0.00667 -1.05392 D10 3.14155 -0.00052 0.00000 -0.00062 -0.00068 3.14087 D11 1.04715 -0.00167 0.00000 -0.00299 -0.00299 1.04416 D12 -1.04724 0.00168 0.00000 0.00301 0.00301 -1.04424 D13 1.04526 0.00388 0.00000 0.00662 0.00668 1.05194 D14 3.13965 0.00055 0.00000 0.00066 0.00072 3.14037 D15 3.13965 -0.00052 0.00000 -0.00060 -0.00066 3.13899 D16 -1.04914 -0.00385 0.00000 -0.00656 -0.00662 -1.05576 D17 -1.04914 0.00168 0.00000 0.00302 0.00302 -1.04612 D18 1.04526 -0.00164 0.00000 -0.00294 -0.00294 1.04232 Item Value Threshold Converged? Maximum Force 0.313858 0.000450 NO RMS Force 0.076900 0.000300 NO Maximum Displacement 0.201827 0.001800 NO RMS Displacement 0.087995 0.001200 NO Predicted change in Energy=-1.257648D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.985709 1.224685 1.270637 2 1 0 4.628009 2.241806 1.283099 3 1 0 4.630828 0.724872 2.157698 4 1 0 6.068201 1.239093 1.292154 5 6 0 4.983372 1.226320 -1.270574 6 1 0 4.627060 0.727506 -2.157626 7 1 0 4.625457 2.243386 -1.281195 8 1 0 6.065822 1.240956 -1.293934 9 6 0 4.987964 -0.975148 -0.001408 10 1 0 4.634906 -1.494614 0.875029 11 1 0 4.630147 -1.494614 -0.875921 12 1 0 6.070471 -0.999094 -0.004344 13 16 0 4.462926 0.491153 0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078257 0.000000 3 H 1.078254 1.751005 0.000000 4 H 1.082801 1.754898 1.754888 0.000000 5 C 2.541213 2.771054 3.482641 2.782911 0.000000 6 H 3.482643 3.759215 4.315327 3.773539 1.078256 7 H 2.771170 2.564296 3.759242 3.116447 1.078258 8 H 2.782792 3.116104 3.773502 2.586090 1.082801 9 C 2.541136 3.482574 2.771165 2.782640 2.541115 10 H 2.770227 3.758644 2.563470 3.114721 3.482604 11 H 3.482632 4.315345 3.758852 3.773818 2.772004 12 H 2.783429 3.773809 3.117541 2.586580 2.781652 13 S 1.557498 2.176761 2.176770 2.192235 1.557492 6 7 8 9 10 6 H 0.000000 7 H 1.751007 0.000000 8 H 1.754888 1.754902 0.000000 9 C 2.771021 3.482561 2.782718 0.000000 10 H 3.759638 4.315327 3.772965 1.078257 0.000000 11 H 2.565268 3.759909 3.117570 1.078262 1.750957 12 H 3.114676 3.772544 2.584741 1.082776 1.754903 13 S 2.176765 2.176761 2.192222 1.557468 2.176802 11 12 13 11 H 0.000000 12 H 1.754912 0.000000 13 S 2.176818 2.192044 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 7.6289288 7.6283842 4.4837534 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.9439797918 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. 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. Symmetry not 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=19065862. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.573743180 A.U. after 11 cycles Convg = 0.5019D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.065796035 0.069592502 0.120496241 2 1 -0.003762408 0.009765998 0.003706791 3 1 -0.003739207 -0.001696904 0.010300057 4 1 0.012839495 0.004283255 0.007326551 5 6 0.065550493 0.069744482 -0.120532678 6 1 -0.003754187 -0.001686343 -0.010297190 7 1 -0.003772232 0.009769570 -0.003690720 8 1 0.012825946 0.004291654 -0.007342678 9 6 0.065999982 -0.139025374 -0.000182578 10 1 -0.003724091 -0.008126819 0.006612752 11 1 -0.003745283 -0.008121499 -0.006601395 12 1 0.012896078 -0.008453291 -0.000018607 13 16 -0.213410622 -0.000337231 0.000223454 ------------------------------------------------------------------- Cartesian Forces: Max 0.213410622 RMS 0.055019900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.178206658 RMS 0.043667820 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= -1.25D-01 DEPred=-1.26D-01 R= 9.95D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0157D-01 Trust test= 9.95D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11625965 RMS(Int)= 0.03176576 Iteration 2 RMS(Cart)= 0.05994229 RMS(Int)= 0.00048128 Iteration 3 RMS(Cart)= 0.00000950 RMS(Int)= 0.00048115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03761 0.01050 0.03121 0.00000 0.03121 2.06882 R2 2.03760 0.01049 0.03119 0.00000 0.03119 2.06880 R3 2.04620 0.01304 0.04838 0.00000 0.04838 2.09458 R4 2.94325 0.17818 0.33070 0.00000 0.33070 3.27394 R5 2.03761 0.01049 0.03120 0.00000 0.03120 2.06881 R6 2.03761 0.01050 0.03121 0.00000 0.03121 2.06882 R7 2.04620 0.01304 0.04838 0.00000 0.04838 2.09458 R8 2.94323 0.17818 0.33067 0.00000 0.33067 3.27391 R9 2.03761 0.01051 0.03121 0.00000 0.03121 2.06882 R10 2.03762 0.01051 0.03123 0.00000 0.03123 2.06885 R11 2.04615 0.01307 0.04829 0.00000 0.04829 2.09444 R12 2.94319 0.17821 0.33058 0.00000 0.33058 3.27377 A1 1.89501 -0.00454 -0.03125 0.00000 -0.03136 1.86365 A2 1.89533 -0.00493 -0.03062 0.00000 -0.03156 1.86377 A3 1.92021 0.00112 0.01915 0.00000 0.01855 1.93875 A4 1.89531 -0.00490 -0.03064 0.00000 -0.03158 1.86373 A5 1.92022 0.00111 0.01918 0.00000 0.01858 1.93880 A6 1.93696 0.01165 0.05266 0.00000 0.05163 1.98860 A7 1.89501 -0.00454 -0.03125 0.00000 -0.03136 1.86365 A8 1.89531 -0.00490 -0.03064 0.00000 -0.03158 1.86373 A9 1.92022 0.00111 0.01917 0.00000 0.01857 1.93879 A10 1.89533 -0.00493 -0.03060 0.00000 -0.03154 1.86379 A11 1.92021 0.00113 0.01916 0.00000 0.01856 1.93877 A12 1.93695 0.01165 0.05264 0.00000 0.05161 1.98856 A13 1.89492 -0.00458 -0.03142 0.00000 -0.03154 1.86338 A14 1.89537 -0.00492 -0.03053 0.00000 -0.03147 1.86390 A15 1.92030 0.00113 0.01933 0.00000 0.01873 1.93903 A16 1.89537 -0.00491 -0.03052 0.00000 -0.03146 1.86392 A17 1.92031 0.00114 0.01936 0.00000 0.01877 1.93908 A18 1.93676 0.01165 0.05225 0.00000 0.05123 1.98799 A19 1.90823 -0.00229 -0.00482 0.00000 -0.00488 1.90335 A20 1.90816 -0.00222 -0.00494 0.00000 -0.00500 1.90316 A21 1.90814 -0.00223 -0.00498 0.00000 -0.00504 1.90311 D1 1.05368 0.00483 0.01335 0.00000 0.01365 1.06733 D2 -3.14112 -0.00062 0.00133 0.00000 0.00165 -3.13946 D3 3.14072 0.00062 -0.00135 0.00000 -0.00168 3.13905 D4 -1.05407 -0.00483 -0.01337 0.00000 -0.01367 -1.06774 D5 -1.04439 0.00273 0.00599 0.00000 0.00598 -1.03841 D6 1.04399 -0.00271 -0.00602 0.00000 -0.00601 1.03798 D7 -3.14097 -0.00062 0.00135 0.00000 0.00167 -3.13929 D8 1.05382 0.00482 0.01334 0.00000 0.01365 1.06747 D9 -1.05392 -0.00483 -0.01334 0.00000 -0.01365 -1.06756 D10 3.14087 0.00061 -0.00135 0.00000 -0.00167 3.13920 D11 1.04416 -0.00273 -0.00598 0.00000 -0.00597 1.03820 D12 -1.04424 0.00271 0.00602 0.00000 0.00601 -1.03823 D13 1.05194 0.00487 0.01336 0.00000 0.01366 1.06559 D14 3.14037 -0.00062 0.00144 0.00000 0.00176 -3.14105 D15 3.13899 0.00064 -0.00132 0.00000 -0.00165 3.13735 D16 -1.05576 -0.00485 -0.01324 0.00000 -0.01354 -1.06930 D17 -1.04612 0.00276 0.00604 0.00000 0.00603 -1.04009 D18 1.04232 -0.00273 -0.00588 0.00000 -0.00587 1.03645 Item Value Threshold Converged? Maximum Force 0.178207 0.000450 NO RMS Force 0.043668 0.000300 NO Maximum Displacement 0.403881 0.001800 NO RMS Displacement 0.175622 0.001200 NO Predicted change in Energy=-4.356659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.985227 1.305531 1.411008 2 1 0 4.628223 2.339842 1.446705 3 1 0 4.630963 0.817210 2.324540 4 1 0 6.090872 1.346030 1.477855 5 6 0 4.982607 1.307335 -1.410821 6 1 0 4.626848 0.820032 -2.324324 7 1 0 4.625352 2.341623 -1.444669 8 1 0 6.088126 1.348093 -1.479524 9 6 0 4.987643 -1.137015 -0.001539 10 1 0 4.635340 -1.685334 0.878093 11 1 0 4.630649 -1.685321 -0.879305 12 1 0 6.093373 -1.212819 -0.004475 13 16 0 4.395648 0.491101 0.000107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094772 0.000000 3 H 1.094761 1.757558 0.000000 4 H 1.108404 1.768608 1.768576 0.000000 5 C 2.821830 3.058940 3.783754 3.094219 0.000000 6 H 3.783761 4.065770 4.648867 4.108114 1.094768 7 H 3.059066 2.891376 4.065809 3.417616 1.094773 8 H 3.094087 3.417266 4.108049 2.957381 1.108402 9 C 2.821582 3.783535 3.058898 3.093741 2.821515 10 H 3.058054 4.065146 2.890493 3.415766 3.783620 11 H 3.783709 4.648900 4.065376 4.108229 3.059799 12 H 3.094133 4.107796 3.418182 2.957197 3.092375 13 S 1.732495 2.358936 2.358963 2.405915 1.732477 6 7 8 9 10 6 H 0.000000 7 H 1.757565 0.000000 8 H 1.768578 1.768622 0.000000 9 C 3.058682 3.783491 3.093746 0.000000 10 H 4.066006 4.648839 4.107386 1.094771 0.000000 11 H 2.892211 4.066440 3.418494 1.094787 1.757405 12 H 3.415388 4.106494 2.955345 1.108328 1.768631 13 S 2.358947 2.358934 2.405874 1.732405 2.359064 11 12 13 11 H 0.000000 12 H 1.768657 0.000000 13 S 2.359111 2.405334 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 6.2895688 6.2882227 3.6709557 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3418781589 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. 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. Symmetry not 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.667845457 A.U. after 12 cycles Convg = 0.4222D-08 -V/T = 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037057358 0.019441638 0.033575567 2 1 -0.004338054 -0.002354719 -0.005671122 3 1 -0.004345133 -0.003758572 -0.004884601 4 1 -0.007291618 -0.002144226 -0.003780753 5 6 0.036982501 0.019486783 -0.033626445 6 1 -0.004333032 -0.003762886 0.004888931 7 1 -0.004326544 -0.002363285 0.005674426 8 1 -0.007282652 -0.002150136 0.003789787 9 6 0.037107142 -0.038734960 -0.000091338 10 1 -0.004335973 0.006088157 0.000833922 11 1 -0.004335268 0.006103997 -0.000806129 12 1 -0.007241535 0.004246113 0.000026674 13 16 -0.063317192 -0.000097902 0.000071080 ------------------------------------------------------------------- Cartesian Forces: Max 0.063317192 RMS 0.018395719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028186180 RMS 0.008453403 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.06849 0.09233 Eigenvalues --- 0.09233 0.09235 0.09497 0.09498 0.09501 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16601 0.17535 Eigenvalues --- 0.17537 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37946 Eigenvalues --- 0.45184 0.87536 0.87536 RFO step: Lambda=-1.27621747D-02 EMin= 4.73556869D-02 Quartic linear search produced a step of 0.27149. Iteration 1 RMS(Cart)= 0.02827508 RMS(Int)= 0.00291748 Iteration 2 RMS(Cart)= 0.00396503 RMS(Int)= 0.00126081 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00126080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06882 -0.00100 0.00847 -0.00473 0.00374 2.07256 R2 2.06880 -0.00099 0.00847 -0.00472 0.00375 2.07255 R3 2.09458 -0.00758 0.01314 -0.02497 -0.01183 2.08275 R4 3.27394 0.02811 0.08978 0.02341 0.11319 3.38713 R5 2.06881 -0.00100 0.00847 -0.00473 0.00374 2.07255 R6 2.06882 -0.00100 0.00847 -0.00474 0.00374 2.07256 R7 2.09458 -0.00757 0.01313 -0.02496 -0.01183 2.08275 R8 3.27391 0.02811 0.08978 0.02341 0.11319 3.38710 R9 2.06882 -0.00098 0.00847 -0.00469 0.00378 2.07260 R10 2.06885 -0.00099 0.00848 -0.00473 0.00374 2.07259 R11 2.09444 -0.00752 0.01311 -0.02483 -0.01172 2.08272 R12 3.27377 0.02819 0.08975 0.02350 0.11325 3.38702 A1 1.86365 0.00638 -0.00851 0.03585 0.02521 1.88886 A2 1.86377 0.00633 -0.00857 0.04640 0.03775 1.90152 A3 1.93875 -0.00824 0.00504 -0.05748 -0.05344 1.88531 A4 1.86373 0.00638 -0.00857 0.04671 0.03806 1.90180 A5 1.93880 -0.00827 0.00504 -0.05764 -0.05360 1.88520 A6 1.98860 -0.00108 0.01402 -0.00411 0.00982 1.99842 A7 1.86365 0.00638 -0.00851 0.03584 0.02520 1.88885 A8 1.86373 0.00637 -0.00857 0.04670 0.03804 1.90178 A9 1.93879 -0.00827 0.00504 -0.05763 -0.05359 1.88521 A10 1.86379 0.00633 -0.00856 0.04640 0.03775 1.90154 A11 1.93877 -0.00824 0.00504 -0.05746 -0.05342 1.88535 A12 1.98856 -0.00108 0.01401 -0.00412 0.00981 1.99837 A13 1.86338 0.00640 -0.00856 0.03593 0.02522 1.88860 A14 1.86390 0.00631 -0.00854 0.04627 0.03765 1.90155 A15 1.93903 -0.00829 0.00509 -0.05775 -0.05367 1.88536 A16 1.86392 0.00631 -0.00854 0.04632 0.03771 1.90163 A17 1.93908 -0.00830 0.00509 -0.05786 -0.05376 1.88532 A18 1.98799 -0.00095 0.01391 -0.00321 0.01062 1.99862 A19 1.90335 -0.00328 -0.00132 -0.04633 -0.05150 1.85185 A20 1.90316 -0.00317 -0.00136 -0.04569 -0.05092 1.85224 A21 1.90311 -0.00317 -0.00137 -0.04568 -0.05092 1.85219 D1 1.06733 0.00518 0.00371 0.06970 0.07189 1.13921 D2 -3.13946 -0.00242 0.00045 -0.03945 -0.03922 3.10450 D3 3.13905 0.00243 -0.00045 0.03975 0.03952 -3.10462 D4 -1.06774 -0.00517 -0.00371 -0.06940 -0.07159 -1.13933 D5 -1.03841 0.00382 0.00162 0.05487 0.05584 -0.98257 D6 1.03798 -0.00378 -0.00163 -0.05428 -0.05526 0.98272 D7 -3.13929 -0.00244 0.00045 -0.03976 -0.03953 3.10436 D8 1.06747 0.00517 0.00370 0.06939 0.07158 1.13904 D9 -1.06756 -0.00518 -0.00371 -0.06970 -0.07189 -1.13945 D10 3.13920 0.00242 -0.00045 0.03945 0.03921 -3.10478 D11 1.03820 -0.00382 -0.00162 -0.05487 -0.05584 0.98236 D12 -1.03823 0.00378 0.00163 0.05428 0.05527 -0.98296 D13 1.06559 0.00523 0.00371 0.06999 0.07218 1.13777 D14 -3.14105 -0.00245 0.00048 -0.03955 -0.03931 3.10282 D15 3.13735 0.00245 -0.00045 0.03976 0.03956 -3.10628 D16 -1.06930 -0.00522 -0.00368 -0.06977 -0.07193 -1.14123 D17 -1.04009 0.00384 0.00164 0.05487 0.05587 -0.98422 D18 1.03645 -0.00384 -0.00159 -0.05467 -0.05562 0.98083 Item Value Threshold Converged? Maximum Force 0.028186 0.000450 NO RMS Force 0.008453 0.000300 NO Maximum Displacement 0.158237 0.001800 NO RMS Displacement 0.028645 0.001200 NO Predicted change in Energy=-7.211406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.002155 1.318227 1.432514 2 1 0 4.627135 2.348821 1.442436 3 1 0 4.630400 0.809312 2.330094 4 1 0 6.103719 1.337916 1.462257 5 6 0 4.999450 1.320066 -1.432345 6 1 0 4.626220 0.812147 -2.329882 7 1 0 4.624239 2.350606 -1.440404 8 1 0 6.100959 1.339952 -1.463991 9 6 0 5.004598 -1.162303 -0.001582 10 1 0 4.634225 -1.686386 0.887837 11 1 0 4.629667 -1.686339 -0.889114 12 1 0 6.106191 -1.196481 -0.004362 13 16 0 4.311912 0.490769 0.000192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096751 0.000000 3 H 1.096744 1.777087 0.000000 4 H 1.102142 1.789588 1.789758 0.000000 5 C 2.864861 3.075927 3.814842 3.098137 0.000000 6 H 3.814848 4.073298 4.659979 4.103627 1.096747 7 H 3.076082 2.882842 4.073363 3.411721 1.096750 8 H 3.097997 3.411348 4.103560 2.926250 1.102143 9 C 2.865251 3.815188 3.076362 3.098707 2.865182 10 H 3.075670 4.073147 2.882469 3.411125 3.815153 11 H 3.815248 4.660327 4.073276 4.104618 3.077387 12 H 3.099558 4.104875 3.413334 2.928163 3.097906 13 S 1.792392 2.373140 2.373047 2.462897 1.792374 6 7 8 9 10 6 H 0.000000 7 H 1.777085 0.000000 8 H 1.789748 1.789603 0.000000 9 C 3.076135 3.815155 3.098698 0.000000 10 H 4.073874 4.660270 4.103795 1.096771 0.000000 11 H 2.884139 4.074417 3.413740 1.096768 1.776957 12 H 3.410710 4.103684 2.926438 1.102127 1.789612 13 S 2.373040 2.373153 2.462850 1.792335 2.373143 11 12 13 11 H 0.000000 12 H 1.789657 0.000000 13 S 2.373106 2.462980 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9948988 5.9931399 3.5947769 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.6279178100 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. 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. Symmetry not 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680117929 A.U. after 11 cycles Convg = 0.3433D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012854153 0.007943163 0.013761163 2 1 -0.001030333 -0.003199998 -0.001851446 3 1 -0.001012220 -0.000008913 -0.003698249 4 1 -0.005807743 -0.002663968 -0.004590153 5 6 0.012823122 0.007959658 -0.013783921 6 1 -0.001005181 -0.000012900 0.003700594 7 1 -0.001026006 -0.003202216 0.001850073 8 1 -0.005800369 -0.002666867 0.004596276 9 6 0.012922512 -0.015929243 -0.000023720 10 1 -0.001028551 0.003210681 -0.001837177 11 1 -0.001010277 0.003213401 0.001838894 12 1 -0.005800825 0.005350666 0.000018164 13 16 -0.015078281 0.000006535 0.000019502 ------------------------------------------------------------------- Cartesian Forces: Max 0.015929243 RMS 0.006713856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006257431 RMS 0.003404235 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-7.21D-03 R= 1.70D+00 SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0967D+00 Trust test= 1.70D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05981 0.09318 Eigenvalues --- 0.09320 0.09320 0.09914 0.09914 0.09953 Eigenvalues --- 0.14557 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16495 0.16499 Eigenvalues --- 0.17582 0.31900 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37400 Eigenvalues --- 0.38666 0.87536 0.87536 RFO step: Lambda=-2.66670538D-03 EMin= 4.73556200D-02 Quartic linear search produced a step of 0.49058. Iteration 1 RMS(Cart)= 0.04925536 RMS(Int)= 0.00276853 Iteration 2 RMS(Cart)= 0.00309122 RMS(Int)= 0.00136294 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00136293 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07256 -0.00267 0.00183 -0.00847 -0.00664 2.06592 R2 2.07255 -0.00268 0.00184 -0.00851 -0.00667 2.06587 R3 2.08275 -0.00597 -0.00581 -0.01354 -0.01935 2.06340 R4 3.38713 0.00579 0.05553 0.00032 0.05585 3.44298 R5 2.07255 -0.00268 0.00183 -0.00851 -0.00668 2.06588 R6 2.07256 -0.00267 0.00183 -0.00847 -0.00664 2.06592 R7 2.08275 -0.00597 -0.00580 -0.01355 -0.01935 2.06340 R8 3.38710 0.00579 0.05553 0.00033 0.05586 3.44295 R9 2.07260 -0.00267 0.00185 -0.00849 -0.00664 2.06596 R10 2.07259 -0.00267 0.00184 -0.00848 -0.00664 2.06595 R11 2.08272 -0.00597 -0.00575 -0.01362 -0.01937 2.06335 R12 3.38702 0.00578 0.05556 0.00027 0.05583 3.44285 A1 1.88886 0.00206 0.01237 0.00470 0.01564 1.90450 A2 1.90152 0.00432 0.01852 0.02026 0.03826 1.93978 A3 1.88531 -0.00209 -0.02622 0.00446 -0.02264 1.86267 A4 1.90180 0.00431 0.01867 0.01995 0.03811 1.93990 A5 1.88520 -0.00209 -0.02630 0.00448 -0.02269 1.86251 A6 1.99842 -0.00621 0.00482 -0.05169 -0.04737 1.95105 A7 1.88885 0.00206 0.01236 0.00471 0.01564 1.90449 A8 1.90178 0.00431 0.01866 0.01996 0.03811 1.93988 A9 1.88521 -0.00209 -0.02629 0.00449 -0.02268 1.86253 A10 1.90154 0.00432 0.01852 0.02023 0.03824 1.93978 A11 1.88535 -0.00209 -0.02621 0.00443 -0.02265 1.86270 A12 1.99837 -0.00621 0.00481 -0.05165 -0.04734 1.95103 A13 1.88860 0.00208 0.01237 0.00482 0.01575 1.90435 A14 1.90155 0.00435 0.01847 0.02052 0.03848 1.94003 A15 1.88536 -0.00210 -0.02633 0.00443 -0.02278 1.86258 A16 1.90163 0.00435 0.01850 0.02048 0.03847 1.94009 A17 1.88532 -0.00210 -0.02638 0.00449 -0.02277 1.86255 A18 1.99862 -0.00626 0.00521 -0.05252 -0.04781 1.95080 A19 1.85185 -0.00182 -0.02526 -0.01691 -0.04684 1.80501 A20 1.85224 -0.00189 -0.02498 -0.01781 -0.04744 1.80479 A21 1.85219 -0.00188 -0.02498 -0.01774 -0.04737 1.80481 D1 1.13921 0.00176 0.03527 0.01240 0.04636 1.18558 D2 3.10450 -0.00197 -0.01924 -0.02264 -0.04139 3.06311 D3 -3.10462 0.00198 0.01939 0.02267 0.04157 -3.06305 D4 -1.13933 -0.00176 -0.03512 -0.01237 -0.04618 -1.18552 D5 -0.98257 0.00186 0.02740 0.01735 0.04385 -0.93872 D6 0.98272 -0.00187 -0.02711 -0.01769 -0.04390 0.93882 D7 3.10436 -0.00198 -0.01939 -0.02270 -0.04161 3.06276 D8 1.13904 0.00176 0.03511 0.01239 0.04620 1.18524 D9 -1.13945 -0.00177 -0.03527 -0.01244 -0.04640 -1.18585 D10 -3.10478 0.00197 0.01924 0.02265 0.04141 -3.06337 D11 0.98236 -0.00187 -0.02739 -0.01741 -0.04391 0.93845 D12 -0.98296 0.00187 0.02711 0.01768 0.04389 -0.93907 D13 1.13777 0.00174 0.03541 0.01215 0.04624 1.18401 D14 3.10282 -0.00195 -0.01929 -0.02233 -0.04113 3.06169 D15 -3.10628 0.00196 0.01941 0.02254 0.04146 -3.06481 D16 -1.14123 -0.00173 -0.03529 -0.01193 -0.04590 -1.18713 D17 -0.98422 0.00185 0.02741 0.01734 0.04385 -0.94037 D18 0.98083 -0.00184 -0.02729 -0.01713 -0.04352 0.93731 Item Value Threshold Converged? Maximum Force 0.006257 0.000450 NO RMS Force 0.003404 0.000300 NO Maximum Displacement 0.190407 0.001800 NO RMS Displacement 0.051174 0.001200 NO Predicted change in Energy=-2.537793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.007473 1.316554 1.430067 2 1 0 4.640104 2.346209 1.434219 3 1 0 4.643192 0.802793 2.323636 4 1 0 6.097646 1.287596 1.375891 5 6 0 5.004717 1.318417 -1.429947 6 1 0 4.638964 0.805640 -2.323482 7 1 0 4.637133 2.348000 -1.432236 8 1 0 6.094990 1.289619 -1.377755 9 6 0 5.009931 -1.159031 -0.001546 10 1 0 4.646900 -1.677310 0.889974 11 1 0 4.642663 -1.677308 -0.891324 12 1 0 6.099968 -1.095722 -0.004101 13 16 0 4.237190 0.490850 0.000254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093213 1.781350 0.000000 4 H 1.091902 1.802358 1.802412 0.000000 5 C 2.860016 3.064759 3.806042 3.011341 0.000000 6 H 3.806042 4.061240 4.647120 4.005670 1.093215 7 H 3.064933 2.866457 4.061315 3.338133 1.093236 8 H 3.011193 3.337705 4.005622 2.753648 1.091902 9 C 2.859728 3.805904 3.064265 3.011053 2.859738 10 H 3.063484 4.060167 2.864666 3.336382 3.805844 11 H 3.805936 4.647241 4.060402 4.005982 3.065218 12 H 3.011554 4.005853 3.338399 2.754013 3.010096 13 S 1.821946 2.379276 2.379128 2.447136 1.821932 6 7 8 9 10 6 H 0.000000 7 H 1.781347 0.000000 8 H 1.802399 1.802356 0.000000 9 C 3.064137 3.805932 3.011177 0.000000 10 H 4.060961 4.647137 4.005275 1.093258 0.000000 11 H 2.866377 4.061492 3.338940 1.093253 1.781303 12 H 3.336051 4.004832 2.752599 1.091877 1.802504 13 S 2.379130 2.379283 2.447112 1.821878 2.379156 11 12 13 11 H 0.000000 12 H 1.802539 0.000000 13 S 2.379124 2.446870 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8985439 5.8973510 3.6351826 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7149450390 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. 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. Symmetry not 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683110943 A.U. after 10 cycles Convg = 0.3915D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001591225 0.000847234 0.001427370 2 1 0.000765376 -0.000729893 0.000230209 3 1 0.000774459 0.000549498 -0.000523953 4 1 -0.000522660 -0.000658507 -0.001102456 5 6 -0.001595671 0.000844581 -0.001432060 6 1 0.000774705 0.000548910 0.000523446 7 1 0.000763734 -0.000729251 -0.000231070 8 1 -0.000519258 -0.000659829 0.001102960 9 6 -0.001669647 -0.001609963 0.000005868 10 1 0.000789661 0.000171084 -0.000753670 11 1 0.000801967 0.000170719 0.000744616 12 1 -0.000584341 0.001266181 0.000003911 13 16 0.001812901 -0.000010763 0.000004830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812901 RMS 0.000908531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002440717 RMS 0.000828988 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.99D-03 DEPred=-2.54D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.4270D+00 8.0197D-01 Trust test= 1.18D+00 RLast= 2.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04735 0.04736 0.04736 0.05313 0.09634 Eigenvalues --- 0.09634 0.09635 0.10116 0.10117 0.10198 Eigenvalues --- 0.14554 0.15689 0.15691 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18003 0.32237 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.38406 0.87536 0.87536 RFO step: Lambda=-1.92638020D-04 EMin= 4.73545830D-02 Quartic linear search produced a step of 0.10704. Iteration 1 RMS(Cart)= 0.01535047 RMS(Int)= 0.00019548 Iteration 2 RMS(Cart)= 0.00017057 RMS(Int)= 0.00010630 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.00094 -0.00071 -0.00208 -0.00279 2.06313 R2 2.06587 -0.00094 -0.00071 -0.00208 -0.00279 2.06308 R3 2.06340 -0.00045 -0.00207 0.00004 -0.00203 2.06136 R4 3.44298 -0.00022 0.00598 -0.00202 0.00396 3.44694 R5 2.06588 -0.00094 -0.00071 -0.00208 -0.00279 2.06308 R6 2.06592 -0.00094 -0.00071 -0.00208 -0.00279 2.06313 R7 2.06340 -0.00045 -0.00207 0.00004 -0.00203 2.06137 R8 3.44295 -0.00022 0.00598 -0.00202 0.00396 3.44691 R9 2.06596 -0.00096 -0.00071 -0.00213 -0.00284 2.06312 R10 2.06595 -0.00096 -0.00071 -0.00213 -0.00284 2.06311 R11 2.06335 -0.00050 -0.00207 -0.00010 -0.00218 2.06117 R12 3.44285 -0.00027 0.00598 -0.00207 0.00390 3.44675 A1 1.90450 -0.00013 0.00167 0.00085 0.00244 1.90694 A2 1.93978 0.00029 0.00410 -0.00131 0.00272 1.94251 A3 1.86267 0.00105 -0.00242 0.00813 0.00564 1.86831 A4 1.93990 0.00027 0.00408 -0.00151 0.00251 1.94241 A5 1.86251 0.00103 -0.00243 0.00793 0.00543 1.86794 A6 1.95105 -0.00243 -0.00507 -0.01319 -0.01832 1.93272 A7 1.90449 -0.00013 0.00167 0.00085 0.00245 1.90694 A8 1.93988 0.00027 0.00408 -0.00150 0.00252 1.94240 A9 1.86253 0.00103 -0.00243 0.00793 0.00543 1.86796 A10 1.93978 0.00029 0.00409 -0.00130 0.00273 1.94251 A11 1.86270 0.00105 -0.00242 0.00810 0.00561 1.86831 A12 1.95103 -0.00243 -0.00507 -0.01319 -0.01832 1.93272 A13 1.90435 -0.00014 0.00169 0.00090 0.00250 1.90685 A14 1.94003 0.00025 0.00412 -0.00166 0.00239 1.94242 A15 1.86258 0.00108 -0.00244 0.00831 0.00580 1.86839 A16 1.94009 0.00025 0.00412 -0.00169 0.00237 1.94246 A17 1.86255 0.00108 -0.00244 0.00834 0.00584 1.86838 A18 1.95080 -0.00244 -0.00512 -0.01325 -0.01843 1.93237 A19 1.80501 -0.00030 -0.00501 -0.00196 -0.00734 1.79767 A20 1.80479 -0.00033 -0.00508 -0.00212 -0.00756 1.79723 A21 1.80481 -0.00033 -0.00507 -0.00212 -0.00756 1.79725 D1 1.18558 -0.00014 0.00496 -0.00242 0.00247 1.18804 D2 3.06311 -0.00070 -0.00443 -0.00603 -0.01040 3.05271 D3 -3.06305 0.00072 0.00445 0.00637 0.01075 -3.05230 D4 -1.18552 0.00016 -0.00494 0.00275 -0.00212 -1.18763 D5 -0.93872 0.00027 0.00469 0.00179 0.00641 -0.93230 D6 0.93882 -0.00029 -0.00470 -0.00183 -0.00646 0.93236 D7 3.06276 -0.00072 -0.00445 -0.00635 -0.01074 3.05201 D8 1.18524 -0.00016 0.00495 -0.00274 0.00213 1.18736 D9 -1.18585 0.00014 -0.00497 0.00242 -0.00247 -1.18832 D10 -3.06337 0.00070 0.00443 0.00603 0.01040 -3.05297 D11 0.93845 -0.00027 -0.00470 -0.00179 -0.00642 0.93203 D12 -0.93907 0.00029 0.00470 0.00183 0.00645 -0.93262 D13 1.18401 -0.00017 0.00495 -0.00274 0.00213 1.18614 D14 3.06169 -0.00071 -0.00440 -0.00623 -0.01057 3.05113 D15 -3.06481 0.00072 0.00444 0.00639 0.01077 -3.05405 D16 -1.18713 0.00018 -0.00491 0.00290 -0.00193 -1.18906 D17 -0.94037 0.00027 0.00469 0.00182 0.00645 -0.93393 D18 0.93731 -0.00026 -0.00466 -0.00167 -0.00626 0.93105 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.056633 0.001800 NO RMS Displacement 0.015399 0.001200 NO Predicted change in Energy=-1.254196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.004228 1.315060 1.427552 2 1 0 4.647300 2.346790 1.436358 3 1 0 4.650342 0.803909 2.324980 4 1 0 6.091483 1.272603 1.350248 5 6 0 5.001453 1.316905 -1.427436 6 1 0 4.646066 0.806741 -2.324833 7 1 0 4.644288 2.348567 -1.434378 8 1 0 6.088857 1.274588 -1.352147 9 6 0 5.006539 -1.155864 -0.001530 10 1 0 4.654124 -1.679136 0.889491 11 1 0 4.650062 -1.679114 -0.890943 12 1 0 6.093532 -1.065753 -0.003986 13 16 0 4.222595 0.491011 0.000275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091761 0.000000 3 H 1.091736 1.780489 0.000000 4 H 1.090827 1.801931 1.801850 0.000000 5 C 2.854990 3.063887 3.803561 2.984234 0.000000 6 H 3.803560 4.064273 4.649816 3.976491 1.091737 7 H 3.064039 2.870738 4.064330 3.317561 1.091761 8 H 2.984089 3.317146 3.976447 2.702397 1.090828 9 C 2.854426 3.803309 3.062718 2.983598 2.854439 10 H 3.062236 4.062904 2.868127 3.315276 3.803294 11 H 3.803410 4.650187 4.062950 3.976589 3.063891 12 H 2.983984 3.976384 3.317005 2.702196 2.982600 13 S 1.824041 2.384664 2.384350 2.434348 1.824029 6 7 8 9 10 6 H 0.000000 7 H 1.780489 0.000000 8 H 1.801845 1.801935 0.000000 9 C 3.062597 3.803330 2.983735 0.000000 10 H 4.063438 4.650038 3.975913 1.091755 0.000000 11 H 2.869761 4.064181 3.317710 1.091751 1.780439 12 H 3.314773 3.975413 2.700881 1.090725 1.801787 13 S 2.384354 2.384653 2.434332 1.823944 2.384630 11 12 13 11 H 0.000000 12 H 1.801808 0.000000 13 S 2.384625 2.433914 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8985041 5.8961943 3.6508292 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7813117703 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. 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. Symmetry not 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=19065911. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683258658 A.U. after 9 cycles Convg = 0.8771D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138705 -0.000202978 -0.000371443 2 1 0.000381223 0.000035936 -0.000019107 3 1 0.000385565 -0.000042386 0.000023176 4 1 0.000294064 -0.000012766 -0.000029903 5 6 -0.001140570 -0.000205562 0.000367593 6 1 0.000385210 -0.000042376 -0.000023831 7 1 0.000381450 0.000035885 0.000018028 8 1 0.000295301 -0.000013380 0.000029444 9 6 -0.001212657 0.000447516 0.000004204 10 1 0.000374940 0.000005544 0.000047226 11 1 0.000381033 0.000008011 -0.000053242 12 1 0.000299114 0.000012651 0.000002312 13 16 0.000314033 -0.000026096 0.000005544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212657 RMS 0.000388173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000482832 RMS 0.000240721 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 4 5 6 DE= -1.48D-04 DEPred=-1.25D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 4.98D-02 DXNew= 1.4270D+00 1.4952D-01 Trust test= 1.18D+00 RLast= 4.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04685 0.04736 0.04736 0.04761 0.09215 Eigenvalues --- 0.09718 0.09718 0.09719 0.10086 0.10087 Eigenvalues --- 0.15568 0.15575 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16239 Eigenvalues --- 0.17065 0.32458 0.37123 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.39093 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.55660587D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21926 -0.21926 Iteration 1 RMS(Cart)= 0.00541215 RMS(Int)= 0.00001939 Iteration 2 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06313 -0.00009 -0.00061 0.00006 -0.00055 2.06258 R2 2.06308 -0.00008 -0.00061 0.00008 -0.00053 2.06255 R3 2.06136 0.00029 -0.00045 0.00106 0.00061 2.06198 R4 3.44694 -0.00045 0.00087 -0.00176 -0.00089 3.44604 R5 2.06308 -0.00008 -0.00061 0.00008 -0.00053 2.06255 R6 2.06313 -0.00009 -0.00061 0.00006 -0.00055 2.06258 R7 2.06137 0.00029 -0.00044 0.00106 0.00061 2.06198 R8 3.44691 -0.00045 0.00087 -0.00176 -0.00089 3.44602 R9 2.06312 -0.00009 -0.00062 0.00008 -0.00054 2.06257 R10 2.06311 -0.00009 -0.00062 0.00008 -0.00054 2.06257 R11 2.06117 0.00031 -0.00048 0.00112 0.00065 2.06182 R12 3.44675 -0.00048 0.00086 -0.00180 -0.00094 3.44581 A1 1.90694 0.00006 0.00054 0.00153 0.00205 1.90899 A2 1.94251 -0.00022 0.00060 -0.00233 -0.00174 1.94077 A3 1.86831 0.00032 0.00124 0.00149 0.00271 1.87103 A4 1.94241 -0.00022 0.00055 -0.00231 -0.00176 1.94065 A5 1.86794 0.00032 0.00119 0.00152 0.00271 1.87065 A6 1.93272 -0.00022 -0.00402 0.00041 -0.00360 1.92912 A7 1.90694 0.00006 0.00054 0.00153 0.00204 1.90899 A8 1.94240 -0.00022 0.00055 -0.00230 -0.00175 1.94065 A9 1.86796 0.00032 0.00119 0.00152 0.00270 1.87066 A10 1.94251 -0.00022 0.00060 -0.00233 -0.00173 1.94078 A11 1.86831 0.00032 0.00123 0.00149 0.00271 1.87103 A12 1.93272 -0.00022 -0.00402 0.00041 -0.00360 1.92911 A13 1.90685 0.00007 0.00055 0.00159 0.00212 1.90898 A14 1.94242 -0.00023 0.00052 -0.00237 -0.00185 1.94057 A15 1.86839 0.00032 0.00127 0.00145 0.00271 1.87110 A16 1.94246 -0.00023 0.00052 -0.00238 -0.00186 1.94060 A17 1.86838 0.00032 0.00128 0.00144 0.00271 1.87109 A18 1.93237 -0.00020 -0.00404 0.00058 -0.00347 1.92890 A19 1.79767 -0.00019 -0.00161 -0.00176 -0.00339 1.79428 A20 1.79723 -0.00017 -0.00166 -0.00153 -0.00322 1.79402 A21 1.79725 -0.00017 -0.00166 -0.00154 -0.00322 1.79403 D1 1.18804 -0.00004 0.00054 -0.00014 0.00039 1.18843 D2 3.05271 -0.00033 -0.00228 -0.00281 -0.00509 3.04761 D3 -3.05230 0.00035 0.00236 0.00314 0.00550 -3.04680 D4 -1.18763 0.00006 -0.00046 0.00047 0.00002 -1.18762 D5 -0.93230 0.00015 0.00141 0.00153 0.00293 -0.92938 D6 0.93236 -0.00014 -0.00142 -0.00114 -0.00255 0.92981 D7 3.05201 -0.00035 -0.00236 -0.00313 -0.00548 3.04653 D8 1.18736 -0.00006 0.00047 -0.00046 -0.00001 1.18736 D9 -1.18832 0.00004 -0.00054 0.00015 -0.00038 -1.18870 D10 -3.05297 0.00033 0.00228 0.00281 0.00510 -3.04787 D11 0.93203 -0.00015 -0.00141 -0.00151 -0.00292 0.92911 D12 -0.93262 0.00014 0.00141 0.00115 0.00256 -0.93006 D13 1.18614 -0.00004 0.00047 -0.00015 0.00030 1.18645 D14 3.05113 -0.00035 -0.00232 -0.00299 -0.00531 3.04582 D15 -3.05405 0.00036 0.00236 0.00314 0.00551 -3.04854 D16 -1.18906 0.00005 -0.00042 0.00031 -0.00010 -1.18917 D17 -0.93393 0.00016 0.00141 0.00149 0.00290 -0.93103 D18 0.93105 -0.00015 -0.00137 -0.00135 -0.00271 0.92834 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.017489 0.001800 NO RMS Displacement 0.005424 0.001200 NO Predicted change in Energy=-1.375132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.002258 1.313820 1.425257 2 1 0 4.650372 2.346957 1.435848 3 1 0 4.653779 0.803333 2.324833 4 1 0 6.089251 1.268074 1.341816 5 6 0 4.999466 1.315646 -1.425139 6 1 0 4.649451 0.806145 -2.324679 7 1 0 4.647344 2.348720 -1.433874 8 1 0 6.086622 1.270025 -1.343742 9 6 0 5.004435 -1.153340 -0.001519 10 1 0 4.657179 -1.678814 0.889878 11 1 0 4.653256 -1.678725 -0.891428 12 1 0 6.091194 -1.056498 -0.003892 13 16 0 4.216263 0.490964 0.000293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091470 0.000000 3 H 1.091454 1.781314 0.000000 4 H 1.091150 1.800889 1.800801 0.000000 5 C 2.850398 3.061162 3.800559 2.974212 0.000000 6 H 3.800555 4.063946 4.649514 3.966054 1.091455 7 H 3.061309 2.869724 4.064005 3.309282 1.091471 8 H 2.974074 3.308884 3.966016 2.685560 1.091153 9 C 2.850013 3.800455 3.059974 2.973991 2.850020 10 H 3.059668 4.062630 2.867083 3.307451 3.800429 11 H 3.800547 4.649982 4.062628 3.966496 3.061204 12 H 2.974333 3.966399 3.308790 2.685996 2.973026 13 S 1.823568 2.386205 2.385892 2.431392 1.823558 6 7 8 9 10 6 H 0.000000 7 H 1.781313 0.000000 8 H 1.800800 1.800896 0.000000 9 C 3.059848 3.800471 2.974120 0.000000 10 H 4.063061 4.649834 3.965857 1.091467 0.000000 11 H 2.868590 4.063816 3.309721 1.091464 1.781310 12 H 3.306677 3.965484 2.684758 1.091067 1.800695 13 S 2.385893 2.386194 2.431380 1.823446 2.386149 11 12 13 11 H 0.000000 12 H 1.800708 0.000000 13 S 2.386144 2.431053 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9032785 5.9017016 3.6614293 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8746830637 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. 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=19065911. SCF Done: E(RB3LYP) = -517.683275906 A.U. after 7 cycles Convg = 0.7337D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376517 -0.000216249 -0.000367017 2 1 0.000107881 0.000117293 -0.000027964 3 1 0.000114992 -0.000085340 0.000087913 4 1 0.000157204 0.000056027 0.000079964 5 6 -0.000378121 -0.000218363 0.000362731 6 1 0.000114891 -0.000085337 -0.000088335 7 1 0.000108554 0.000117076 0.000027505 8 1 0.000157443 0.000055458 -0.000080361 9 6 -0.000417242 0.000441026 0.000001308 10 1 0.000094425 -0.000030542 0.000117268 11 1 0.000099395 -0.000028047 -0.000121353 12 1 0.000158824 -0.000109686 0.000002844 13 16 0.000058271 -0.000013317 0.000005498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441026 RMS 0.000181266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000262930 RMS 0.000103325 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 4 5 6 7 DE= -1.72D-05 DEPred=-1.38D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 1.92D-02 DXNew= 1.4270D+00 5.7597D-02 Trust test= 1.25D+00 RLast= 1.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04375 0.04736 0.04736 0.04778 0.07888 Eigenvalues --- 0.09733 0.09733 0.09733 0.10066 0.10066 Eigenvalues --- 0.14479 0.15519 0.15524 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18855 0.31332 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37810 Eigenvalues --- 0.38984 0.87534 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.47399879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67684 -0.83368 0.15684 Iteration 1 RMS(Cart)= 0.00147535 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06258 0.00008 0.00007 0.00015 0.00022 2.06280 R2 2.06255 0.00008 0.00008 0.00014 0.00022 2.06277 R3 2.06198 0.00015 0.00073 -0.00017 0.00056 2.06254 R4 3.44604 -0.00024 -0.00123 -0.00026 -0.00148 3.44456 R5 2.06255 0.00008 0.00008 0.00014 0.00022 2.06277 R6 2.06258 0.00008 0.00007 0.00015 0.00022 2.06280 R7 2.06198 0.00015 0.00073 -0.00017 0.00056 2.06254 R8 3.44602 -0.00024 -0.00122 -0.00026 -0.00148 3.44455 R9 2.06257 0.00008 0.00008 0.00015 0.00022 2.06280 R10 2.06257 0.00008 0.00008 0.00015 0.00022 2.06279 R11 2.06182 0.00015 0.00078 -0.00018 0.00060 2.06242 R12 3.44581 -0.00026 -0.00125 -0.00028 -0.00153 3.44428 A1 1.90899 0.00004 0.00100 -0.00003 0.00097 1.90996 A2 1.94077 -0.00013 -0.00160 -0.00005 -0.00165 1.93912 A3 1.87103 0.00006 0.00095 0.00005 0.00100 1.87203 A4 1.94065 -0.00013 -0.00158 -0.00002 -0.00160 1.93905 A5 1.87065 0.00007 0.00098 0.00014 0.00112 1.87177 A6 1.92912 0.00010 0.00044 -0.00008 0.00036 1.92948 A7 1.90899 0.00004 0.00100 -0.00003 0.00097 1.90996 A8 1.94065 -0.00013 -0.00158 -0.00002 -0.00160 1.93904 A9 1.87066 0.00007 0.00098 0.00014 0.00112 1.87178 A10 1.94078 -0.00013 -0.00160 -0.00005 -0.00165 1.93913 A11 1.87103 0.00006 0.00096 0.00005 0.00100 1.87203 A12 1.92911 0.00010 0.00044 -0.00008 0.00036 1.92947 A13 1.90898 0.00004 0.00104 -0.00006 0.00099 1.90997 A14 1.94057 -0.00013 -0.00162 -0.00001 -0.00164 1.93894 A15 1.87110 0.00006 0.00093 0.00006 0.00099 1.87208 A16 1.94060 -0.00013 -0.00163 -0.00001 -0.00164 1.93896 A17 1.87109 0.00006 0.00092 0.00006 0.00098 1.87207 A18 1.92890 0.00012 0.00055 -0.00003 0.00051 1.92942 A19 1.79428 -0.00007 -0.00114 0.00003 -0.00110 1.79318 A20 1.79402 -0.00005 -0.00099 0.00013 -0.00086 1.79316 A21 1.79403 -0.00005 -0.00099 0.00012 -0.00086 1.79317 D1 1.18843 -0.00001 -0.00012 0.00003 -0.00009 1.18834 D2 3.04761 -0.00010 -0.00182 0.00021 -0.00161 3.04600 D3 -3.04680 0.00011 0.00204 0.00009 0.00213 -3.04467 D4 -1.18762 0.00002 0.00034 0.00027 0.00061 -1.18701 D5 -0.92938 0.00005 0.00098 0.00011 0.00108 -0.92829 D6 0.92981 -0.00003 -0.00072 0.00028 -0.00044 0.92937 D7 3.04653 -0.00011 -0.00203 -0.00008 -0.00211 3.04442 D8 1.18736 -0.00002 -0.00034 -0.00026 -0.00060 1.18676 D9 -1.18870 0.00001 0.00013 -0.00002 0.00011 -1.18859 D10 -3.04787 0.00010 0.00182 -0.00020 0.00162 -3.04625 D11 0.92911 -0.00005 -0.00097 -0.00009 -0.00106 0.92805 D12 -0.93006 0.00003 0.00072 -0.00027 0.00045 -0.92961 D13 1.18645 0.00000 -0.00013 0.00002 -0.00011 1.18633 D14 3.04582 -0.00011 -0.00194 0.00012 -0.00181 3.04400 D15 -3.04854 0.00011 0.00204 0.00001 0.00205 -3.04649 D16 -1.18917 0.00001 0.00023 0.00012 0.00035 -1.18882 D17 -0.93103 0.00006 0.00095 0.00001 0.00096 -0.93007 D18 0.92834 -0.00005 -0.00086 0.00012 -0.00074 0.92760 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.003563 0.001800 NO RMS Displacement 0.001476 0.001200 NO Predicted change in Energy=-2.152375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.001458 1.313201 1.424017 2 1 0 4.651207 2.347009 1.435162 3 1 0 4.655191 0.802714 2.324586 4 1 0 6.088703 1.267519 1.339930 5 6 0 4.998640 1.315009 -1.423899 6 1 0 4.650800 0.805508 -2.324421 7 1 0 4.648167 2.348760 -1.433188 8 1 0 6.086051 1.269433 -1.341890 9 6 0 5.003491 -1.152118 -0.001511 10 1 0 4.657963 -1.678389 0.890232 11 1 0 4.654203 -1.678208 -0.891893 12 1 0 6.090543 -1.055005 -0.003785 13 16 0 4.214455 0.490875 0.000309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091569 1.782116 0.000000 4 H 1.091448 1.800212 1.800152 0.000000 5 C 2.847918 3.059405 3.798887 2.971404 0.000000 6 H 3.798881 4.063334 4.649010 3.963394 1.091570 7 H 3.059545 2.868351 4.063394 3.306722 1.091586 8 H 2.971279 3.306352 3.963361 2.681822 1.091451 9 C 2.847794 3.798950 3.058335 2.971833 2.847792 10 H 3.058190 4.062120 2.865877 3.305695 3.798907 11 H 3.799021 4.649469 4.062108 3.964358 3.059577 12 H 2.972058 3.964335 3.306459 2.683224 2.970848 13 S 1.822783 2.386375 2.386160 2.431165 1.822775 6 7 8 9 10 6 H 0.000000 7 H 1.782114 0.000000 8 H 1.800150 1.800220 0.000000 9 C 3.058201 3.798960 2.971945 0.000000 10 H 4.062486 4.649334 3.963768 1.091585 0.000000 11 H 2.867227 4.063189 3.307760 1.091583 1.782130 12 H 3.304500 3.963490 2.682081 1.091384 1.800044 13 S 2.386159 2.386368 2.431156 1.822637 2.386288 11 12 13 11 H 0.000000 12 H 1.800053 0.000000 13 S 2.386278 2.430939 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9069898 5.9064928 3.6663125 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9350875939 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. 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=19065911. SCF Done: E(RB3LYP) = -517.683278465 A.U. after 6 cycles Convg = 0.5871D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023762 -0.000015835 -0.000016161 2 1 -0.000004909 0.000000572 0.000003214 3 1 0.000001509 -0.000001940 -0.000000065 4 1 -0.000004373 0.000001789 -0.000008265 5 6 0.000021338 -0.000017517 0.000011745 6 1 0.000001667 -0.000002050 -0.000000048 7 1 -0.000004174 0.000000477 -0.000003335 8 1 -0.000004045 0.000001118 0.000008140 9 6 -0.000003538 0.000033943 -0.000000121 10 1 -0.000017083 -0.000001177 -0.000002057 11 1 -0.000012138 0.000001002 -0.000000967 12 1 -0.000014479 -0.000000587 0.000003214 13 16 0.000016464 0.000000205 0.000004705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033943 RMS 0.000010564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039728 RMS 0.000008805 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.56D-06 DEPred=-2.15D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 7.95D-03 DXNew= 1.4270D+00 2.3852D-02 Trust test= 1.19D+00 RLast= 7.95D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04297 0.04736 0.04736 0.04895 0.08035 Eigenvalues --- 0.09730 0.09730 0.09732 0.10057 0.10057 Eigenvalues --- 0.13540 0.15508 0.15510 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17931 0.30318 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37285 Eigenvalues --- 0.38765 0.87527 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10954 -0.17273 0.07967 -0.01648 Iteration 1 RMS(Cart)= 0.00015508 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06280 0.00000 0.00001 0.00000 0.00001 2.06280 R2 2.06277 0.00000 0.00001 -0.00001 0.00000 2.06277 R3 2.06254 -0.00001 -0.00001 0.00000 -0.00001 2.06253 R4 3.44456 -0.00002 -0.00004 -0.00005 -0.00009 3.44448 R5 2.06277 0.00000 0.00001 -0.00001 0.00000 2.06277 R6 2.06280 0.00000 0.00001 0.00000 0.00001 2.06281 R7 2.06254 -0.00001 -0.00001 0.00000 -0.00001 2.06253 R8 3.44455 -0.00002 -0.00004 -0.00004 -0.00008 3.44446 R9 2.06280 0.00000 0.00001 -0.00001 0.00001 2.06280 R10 2.06279 0.00000 0.00001 -0.00001 0.00001 2.06280 R11 2.06242 -0.00001 -0.00001 0.00000 -0.00002 2.06240 R12 3.44428 -0.00004 -0.00004 -0.00007 -0.00011 3.44417 A1 1.90996 0.00000 0.00002 -0.00002 -0.00001 1.90996 A2 1.93912 0.00001 -0.00003 0.00003 0.00000 1.93913 A3 1.87203 0.00000 0.00003 -0.00004 -0.00001 1.87202 A4 1.93905 0.00001 -0.00002 0.00004 0.00002 1.93906 A5 1.87177 0.00000 0.00004 -0.00001 0.00003 1.87180 A6 1.92948 -0.00001 -0.00004 0.00000 -0.00004 1.92944 A7 1.90996 0.00000 0.00002 -0.00002 -0.00001 1.90995 A8 1.93904 0.00001 -0.00002 0.00004 0.00002 1.93906 A9 1.87178 0.00000 0.00004 -0.00001 0.00003 1.87181 A10 1.93913 0.00001 -0.00003 0.00003 0.00000 1.93914 A11 1.87203 0.00000 0.00003 -0.00004 0.00000 1.87202 A12 1.92947 -0.00001 -0.00004 0.00000 -0.00004 1.92943 A13 1.90997 0.00000 0.00002 -0.00004 -0.00002 1.90994 A14 1.93894 0.00001 -0.00002 0.00004 0.00002 1.93895 A15 1.87208 0.00000 0.00003 -0.00002 0.00001 1.87209 A16 1.93896 0.00001 -0.00002 0.00004 0.00001 1.93897 A17 1.87207 0.00000 0.00003 -0.00003 0.00001 1.87208 A18 1.92942 0.00000 -0.00003 0.00001 -0.00002 1.92940 A19 1.79318 -0.00001 -0.00003 -0.00006 -0.00009 1.79309 A20 1.79316 0.00000 -0.00002 -0.00002 -0.00004 1.79312 A21 1.79317 0.00000 -0.00002 -0.00003 -0.00004 1.79313 D1 1.18834 0.00001 0.00001 0.00020 0.00021 1.18855 D2 3.04600 0.00001 -0.00003 0.00015 0.00012 3.04613 D3 -3.04467 0.00001 0.00006 0.00015 0.00021 -3.04446 D4 -1.18701 0.00000 0.00003 0.00010 0.00013 -1.18688 D5 -0.92829 0.00001 0.00004 0.00019 0.00023 -0.92806 D6 0.92937 0.00001 0.00001 0.00014 0.00014 0.92951 D7 3.04442 -0.00001 -0.00006 -0.00014 -0.00020 3.04422 D8 1.18676 0.00000 -0.00003 -0.00009 -0.00012 1.18664 D9 -1.18859 -0.00001 0.00000 -0.00019 -0.00020 -1.18879 D10 -3.04625 -0.00001 0.00003 -0.00014 -0.00011 -3.04636 D11 0.92805 -0.00001 -0.00004 -0.00018 -0.00022 0.92783 D12 -0.92961 -0.00001 -0.00001 -0.00013 -0.00013 -0.92974 D13 1.18633 0.00001 0.00000 0.00014 0.00014 1.18648 D14 3.04400 0.00000 -0.00004 0.00006 0.00002 3.04403 D15 -3.04649 0.00000 0.00005 0.00007 0.00012 -3.04637 D16 -1.18882 0.00000 0.00001 -0.00001 0.00000 -1.18882 D17 -0.93007 0.00001 0.00003 0.00010 0.00013 -0.92994 D18 0.92760 0.00000 -0.00001 0.00002 0.00001 0.92761 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.318119D-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) 1.8228 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0915 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8228 -DE/DX = 0.0 ! ! 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) 1.8226 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4329 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.1036 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2593 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0993 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2446 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5509 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4326 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0988 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2451 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.1041 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2593 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5506 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4331 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.093 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2625 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0939 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2619 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5474 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7415 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7408 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.741 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.0869 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.5231 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.4468 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0106 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.1872 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.249 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4325 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 67.9965 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.1013 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.5373 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.1733 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.2627 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 67.972 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.4086 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.551 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.1144 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.2891 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.1475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.001458 1.313201 1.424017 2 1 0 4.651207 2.347009 1.435162 3 1 0 4.655191 0.802714 2.324586 4 1 0 6.088703 1.267519 1.339930 5 6 0 4.998640 1.315009 -1.423899 6 1 0 4.650800 0.805508 -2.324421 7 1 0 4.648167 2.348760 -1.433188 8 1 0 6.086051 1.269433 -1.341890 9 6 0 5.003491 -1.152118 -0.001511 10 1 0 4.657963 -1.678389 0.890232 11 1 0 4.654203 -1.678208 -0.891893 12 1 0 6.090543 -1.055005 -0.003785 13 16 0 4.214455 0.490875 0.000309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 H 1.091569 1.782116 0.000000 4 H 1.091448 1.800212 1.800152 0.000000 5 C 2.847918 3.059405 3.798887 2.971404 0.000000 6 H 3.798881 4.063334 4.649010 3.963394 1.091570 7 H 3.059545 2.868351 4.063394 3.306722 1.091586 8 H 2.971279 3.306352 3.963361 2.681822 1.091451 9 C 2.847794 3.798950 3.058335 2.971833 2.847792 10 H 3.058190 4.062120 2.865877 3.305695 3.798907 11 H 3.799021 4.649469 4.062108 3.964358 3.059577 12 H 2.972058 3.964335 3.306459 2.683224 2.970848 13 S 1.822783 2.386375 2.386160 2.431165 1.822775 6 7 8 9 10 6 H 0.000000 7 H 1.782114 0.000000 8 H 1.800150 1.800220 0.000000 9 C 3.058201 3.798960 2.971945 0.000000 10 H 4.062486 4.649334 3.963768 1.091585 0.000000 11 H 2.867227 4.063189 3.307760 1.091583 1.782130 12 H 3.304500 3.963490 2.682081 1.091384 1.800044 13 S 2.386159 2.386368 2.431156 1.822637 2.386288 11 12 13 11 H 0.000000 12 H 1.800053 0.000000 13 S 2.386278 2.430939 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9069898 5.9064928 3.6663125 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16707 -10.41828 -10.41828 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18820 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66853 -0.66214 -0.66212 Alpha occ. eigenvalues -- -0.62221 -0.62220 -0.60268 -0.58063 -0.58060 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17629 -0.17625 -0.13432 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05805 -0.05754 -0.02779 -0.02772 -0.00500 Alpha virt. eigenvalues -- -0.00487 0.01358 0.16087 0.17615 0.17617 Alpha virt. eigenvalues -- 0.23366 0.23368 0.25276 0.37267 0.39642 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48791 0.48800 0.56393 Alpha virt. eigenvalues -- 0.58599 0.59301 0.59314 0.65038 0.65040 Alpha virt. eigenvalues -- 0.65518 0.66936 0.71067 0.71071 0.71728 Alpha virt. eigenvalues -- 0.71735 0.71839 0.80384 0.80389 1.09266 Alpha virt. eigenvalues -- 1.10795 1.10805 1.21620 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31728 1.31729 1.39907 1.74933 1.81885 Alpha virt. eigenvalues -- 1.81888 1.82557 1.82573 1.84394 1.84396 Alpha virt. eigenvalues -- 1.87299 1.87309 1.89732 1.91309 1.91312 Alpha virt. eigenvalues -- 2.15000 2.15002 2.15225 2.15335 2.16386 Alpha virt. eigenvalues -- 2.16388 2.38459 2.42214 2.42226 2.59519 Alpha virt. eigenvalues -- 2.59526 2.62133 2.63295 2.63883 2.63884 Alpha virt. eigenvalues -- 2.93727 2.99008 2.99011 3.18689 3.20240 Alpha virt. eigenvalues -- 3.20242 3.21843 3.22610 3.22616 3.70236 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162882 0.381896 0.381880 0.376159 -0.030104 0.002099 2 H 0.381896 0.462045 -0.014799 -0.018444 -0.000567 0.000001 3 H 0.381880 -0.014799 0.462114 -0.018446 0.002099 -0.000053 4 H 0.376159 -0.018444 -0.018446 0.492255 -0.004105 0.000005 5 C -0.030104 -0.000567 0.002099 -0.004105 5.162882 0.381881 6 H 0.002099 0.000001 -0.000053 0.000005 0.381881 0.462115 7 H -0.000568 0.001489 0.000000 -0.000282 0.381895 -0.014800 8 H -0.004106 -0.000283 0.000005 0.004031 0.376159 -0.018445 9 C -0.030102 0.002098 -0.000577 -0.004095 -0.030098 -0.000574 10 H -0.000579 0.000001 0.001498 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000571 0.001493 12 H -0.004096 0.000005 -0.000282 0.004020 -0.004107 -0.000283 13 S 0.250605 -0.030579 -0.030588 -0.032225 0.250605 -0.030590 7 8 9 10 11 12 1 C -0.000568 -0.004106 -0.030102 -0.000579 0.002098 -0.004096 2 H 0.001489 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000000 0.000005 -0.000577 0.001498 0.000001 -0.000282 4 H -0.000282 0.004031 -0.004095 -0.000283 0.000005 0.004020 5 C 0.381895 0.376159 -0.030098 0.002098 -0.000571 -0.004107 6 H -0.014800 -0.018445 -0.000574 0.000001 0.001493 -0.000283 7 H 0.462041 -0.018444 0.002098 -0.000052 0.000000 0.000005 8 H -0.018444 0.492250 -0.004099 0.000005 -0.000282 0.004029 9 C 0.002098 -0.004099 5.162921 0.381884 0.381892 0.376171 10 H -0.000052 0.000005 0.381884 0.462079 -0.014793 -0.018449 11 H 0.000000 -0.000282 0.381892 -0.014793 0.462045 -0.018454 12 H 0.000005 0.004029 0.376171 -0.018449 -0.018454 0.492283 13 S -0.030580 -0.032222 0.250604 -0.030572 -0.030581 -0.032240 13 1 C 0.250605 2 H -0.030579 3 H -0.030588 4 H -0.032225 5 C 0.250605 6 H -0.030590 7 H -0.030580 8 H -0.032222 9 C 0.250604 10 H -0.030572 11 H -0.030581 12 H -0.032240 13 S 14.971364 Mulliken atomic charges: 1 1 C -0.488064 2 H 0.217192 3 H 0.217148 4 H 0.201405 5 C -0.488066 6 H 0.217151 7 H 0.217197 8 H 0.201402 9 C -0.488125 10 H 0.217163 11 H 0.217199 12 H 0.201398 13 S 0.557001 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147681 5 C 0.147683 9 C 0.147635 13 S 0.557001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 3807.1316 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 23.7117 Y= 2.3627 Z= -0.0019 Tot= 23.8291 Quadrupole moment (field-independent basis, Debye-Ang): XX= 86.2249 YY= -21.7273 ZZ= -22.8898 XY= 11.6524 XZ= -0.0015 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 72.3556 YY= -35.5966 ZZ= -36.7591 XY= 11.6524 XZ= -0.0015 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 145.2643 YYY= -36.2020 ZZZ= 0.0253 XYY= -103.4547 XXY= 42.3284 XXZ= 0.0254 XZZ= -109.1877 YZZ= -8.2465 YYZ= -0.0017 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1269.6649 YYYY= -233.0559 ZZZZ= -194.2323 XXXY= 71.1116 XXXZ= 0.1793 YYYX= -175.0188 YYYZ= 0.0045 ZZZX= 0.0834 ZZZY= -0.0038 XXYY= -550.4879 XXZZ= -571.3490 YYZZ= -67.2942 XXYZ= 0.0343 YYXZ= -0.0174 ZZXY= -36.8423 N-N= 1.859350875939D+02 E-N=-1.583494227366D+03 KE= 5.151290950695D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\19- Oct-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\S(CH3)3_o pt_HCP\\1,1\C,5.001457848,1.3132012839,1.4240172251\H,4.6512065092,2.3 470086719,1.4351615227\H,4.6551911788,0.8027142711,2.3245864239\H,6.08 87026863,1.2675189537,1.3399304795\C,4.998640215,1.3150086727,-1.42389 85752\H,4.6507995477,0.8055078093,-2.3244206088\H,4.6481666376,2.34875 9572,-1.4331876366\H,6.0860512555,1.269433157,-1.3418895065\C,5.003490 584,-1.1521176498,-0.0015112867\H,4.6579632162,-1.6783891579,0.8902324 971\H,4.6542027023,-1.6782082234,-0.8918934309\H,6.0905429961,-1.05500 49327,-0.0037850604\S,4.2144554834,0.4908749623,0.0003086568\\Version= EM64L-G09RevC.01\HF=-517.6832785\RMSD=5.871e-09\RMSF=1.056e-05\Dipole= 0.3796981,0.0005202,-0.0003721\Quadrupole=53.7946506,-26.4651668,-27.3 294838,8.6632973,-0.0011124,-0.0007959\PG=C01 [X(C3H9S1)]\\@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 02:54:12 2012.