Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29149.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29150. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- L_cysteine_3397 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.5589 -0.0603 -0.5955 C 0.0877 -0.0706 -0.5438 C -0.4023 1.2977 -0.5797 O -0.1319 2.0239 -1.5277 C -0.3829 -0.9301 0.6614 S 0.1842 -2.6436 0.606 O -1.0996 1.7896 0.3015 H 1.8408 0.4643 -1.4265 H 1.8962 0.4567 0.2194 H -0.265 -0.5626 -1.4546 H -1.4741 -0.9639 0.6937 H -0.0297 -0.4968 1.5996 H -0.3968 -2.9254 1.8027 H -1.3854 2.621 0.2434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4721 estimate D2E/DX2 ! ! R2 R(1,8) 1.0224 estimate D2E/DX2 ! ! R3 R(1,9) 1.0223 estimate D2E/DX2 ! ! R4 R(2,3) 1.4538 estimate D2E/DX2 ! ! R5 R(2,5) 1.5533 estimate D2E/DX2 ! ! R6 R(2,10) 1.0936 estimate D2E/DX2 ! ! R7 R(3,4) 1.2244 estimate D2E/DX2 ! ! R8 R(3,7) 1.2267 estimate D2E/DX2 ! ! R9 R(5,6) 1.8058 estimate D2E/DX2 ! ! R10 R(5,11) 1.0922 estimate D2E/DX2 ! ! R11 R(5,12) 1.0921 estimate D2E/DX2 ! ! R12 R(6,13) 1.3598 estimate D2E/DX2 ! ! R13 R(7,14) 0.8811 estimate D2E/DX2 ! ! A1 A(2,1,8) 107.9202 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.7745 estimate D2E/DX2 ! ! A3 A(8,1,9) 107.304 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.2306 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.5054 estimate D2E/DX2 ! ! A6 A(1,2,10) 107.2294 estimate D2E/DX2 ! ! A7 A(3,2,5) 115.9657 estimate D2E/DX2 ! ! A8 A(3,2,10) 107.1065 estimate D2E/DX2 ! ! A9 A(5,2,10) 107.4302 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.1916 estimate D2E/DX2 ! ! A11 A(2,3,7) 123.4539 estimate D2E/DX2 ! ! A12 A(4,3,7) 116.3528 estimate D2E/DX2 ! ! A13 A(2,5,6) 113.9613 estimate D2E/DX2 ! ! A14 A(2,5,11) 110.0452 estimate D2E/DX2 ! ! A15 A(2,5,12) 110.4278 estimate D2E/DX2 ! ! A16 A(6,5,11) 106.5771 estimate D2E/DX2 ! ! A17 A(6,5,12) 107.534 estimate D2E/DX2 ! ! A18 A(11,5,12) 108.0583 estimate D2E/DX2 ! ! A19 A(5,6,13) 92.0324 estimate D2E/DX2 ! ! A20 A(3,7,14) 121.0257 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -55.3015 estimate D2E/DX2 ! ! D2 D(8,1,2,5) 176.7097 estimate D2E/DX2 ! ! D3 D(8,1,2,10) 60.4423 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 60.2895 estimate D2E/DX2 ! ! D5 D(9,1,2,5) -67.6993 estimate D2E/DX2 ! ! D6 D(9,1,2,10) 176.0333 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 59.2171 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -121.2723 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -176.5046 estimate D2E/DX2 ! ! D10 D(5,2,3,7) 3.0059 estimate D2E/DX2 ! ! D11 D(10,2,3,4) -56.6053 estimate D2E/DX2 ! ! D12 D(10,2,3,7) 122.9053 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -58.9808 estimate D2E/DX2 ! ! D14 D(1,2,5,11) -178.6173 estimate D2E/DX2 ! ! D15 D(1,2,5,12) 62.1727 estimate D2E/DX2 ! ! D16 D(3,2,5,6) 176.883 estimate D2E/DX2 ! ! D17 D(3,2,5,11) 57.2465 estimate D2E/DX2 ! ! D18 D(3,2,5,12) -61.9635 estimate D2E/DX2 ! ! D19 D(10,2,5,6) 57.1593 estimate D2E/DX2 ! ! D20 D(10,2,5,11) -62.4772 estimate D2E/DX2 ! ! D21 D(10,2,5,12) 178.3128 estimate D2E/DX2 ! ! D22 D(2,3,7,14) -179.4248 estimate D2E/DX2 ! ! D23 D(4,3,7,14) 0.1031 estimate D2E/DX2 ! ! D24 D(2,5,6,13) 177.77 estimate D2E/DX2 ! ! D25 D(11,5,6,13) -60.6529 estimate D2E/DX2 ! ! D26 D(12,5,6,13) 55.0204 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472144 0.000000 3 C 2.385523 1.453834 0.000000 4 O 2.841072 2.324481 1.224413 0.000000 5 C 2.471222 1.553291 2.550255 3.685278 0.000000 6 S 3.163359 2.819873 4.157368 5.141804 1.805756 7 O 3.360708 2.363167 1.226665 2.082622 2.835481 8 H 1.022367 2.034364 2.538331 2.516772 3.353881 9 H 1.022312 2.032533 2.574674 3.101881 2.704233 10 H 2.077732 1.093626 2.060344 2.590954 2.150910 11 H 3.417253 2.183715 2.808049 3.957659 1.092201 12 H 2.744567 2.188514 2.847527 4.018007 1.092116 13 H 4.217218 3.727021 4.848756 5.971374 2.298691 14 H 4.069647 3.167715 1.842580 2.250463 3.713495 6 7 8 9 10 6 S 0.000000 7 O 4.625378 0.000000 8 H 4.066254 3.659010 0.000000 9 H 3.562620 3.279967 1.646850 0.000000 10 H 2.962839 3.051768 2.343012 2.917539 0.000000 11 H 2.362000 2.806392 4.186116 3.688087 2.497630 12 H 2.375236 2.838551 3.685073 2.554057 3.063957 13 H 1.359803 4.997875 5.188897 4.382156 4.026189 14 H 5.505555 0.881069 4.224723 3.931115 3.778069 11 12 13 14 11 H 0.000000 12 H 1.767803 0.000000 13 H 2.497587 2.464571 0.000000 14 H 3.614159 3.660311 5.845622 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.090941 1.559099 0.517541 2 6 0 -0.240437 0.321812 -0.266028 3 6 0 -1.600111 -0.173123 -0.124746 4 8 0 -2.547567 0.523908 -0.464835 5 6 0 0.888875 -0.673801 0.116226 6 16 0 2.554804 -0.035642 -0.163396 7 8 0 -1.872806 -1.283463 0.319651 8 1 0 -0.810541 2.216186 0.208276 9 1 0 -0.284658 1.334278 1.495831 10 1 0 -0.101965 0.585996 -1.318193 11 1 0 0.800777 -1.585946 -0.478026 12 1 0 0.814335 -0.948198 1.170678 13 1 0 3.123626 -1.164689 0.337362 14 1 0 -2.708833 -1.553928 0.384385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9093712 1.1338295 0.9811492 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 377.6946949864 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (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) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.874744881 A.U. after 14 cycles Convg = 0.5048D-08 -V/T = 2.0048 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87203 -19.21121 -19.11679 -14.32886 -10.31695 Alpha occ. eigenvalues -- -10.24180 -10.22530 -7.93516 -5.90021 -5.89684 Alpha occ. eigenvalues -- -5.88913 -1.17646 -1.01024 -0.90624 -0.79697 Alpha occ. eigenvalues -- -0.75075 -0.68221 -0.62038 -0.53201 -0.51503 Alpha occ. eigenvalues -- -0.48505 -0.48240 -0.45129 -0.42051 -0.40338 Alpha occ. eigenvalues -- -0.38911 -0.37281 -0.33055 -0.31306 -0.26722 Alpha occ. eigenvalues -- -0.25522 -0.22956 Alpha virt. eigenvalues -- 0.00399 0.02800 0.07535 0.07935 0.09673 Alpha virt. eigenvalues -- 0.11773 0.13326 0.15554 0.17269 0.19411 Alpha virt. eigenvalues -- 0.24635 0.28120 0.33273 0.34590 0.36687 Alpha virt. eigenvalues -- 0.37690 0.39394 0.46495 0.52482 0.52748 Alpha virt. eigenvalues -- 0.55111 0.57316 0.59703 0.62395 0.66723 Alpha virt. eigenvalues -- 0.67656 0.70956 0.71416 0.73240 0.77100 Alpha virt. eigenvalues -- 0.79790 0.80716 0.83613 0.85745 0.86667 Alpha virt. eigenvalues -- 0.87382 0.89708 0.91245 0.93493 0.94961 Alpha virt. eigenvalues -- 0.95804 0.97978 1.00070 1.03043 1.05961 Alpha virt. eigenvalues -- 1.11131 1.12237 1.13608 1.17325 1.28727 Alpha virt. eigenvalues -- 1.32033 1.41152 1.45608 1.51385 1.53870 Alpha virt. eigenvalues -- 1.64202 1.65568 1.74175 1.75157 1.78996 Alpha virt. eigenvalues -- 1.82053 1.84382 1.90285 1.92834 1.95011 Alpha virt. eigenvalues -- 2.03431 2.05599 2.10533 2.14208 2.15466 Alpha virt. eigenvalues -- 2.18190 2.24026 2.30538 2.32468 2.44564 Alpha virt. eigenvalues -- 2.50312 2.54200 2.65211 2.65812 2.75454 Alpha virt. eigenvalues -- 2.84858 2.95123 3.05339 3.18441 3.78724 Alpha virt. eigenvalues -- 3.90119 3.93318 4.15424 4.26708 4.31318 Alpha virt. eigenvalues -- 4.62911 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.680850 2 C -0.074660 3 C 0.529031 4 O -0.509813 5 C -0.413685 6 S -0.039227 7 O -0.475483 8 H 0.322965 9 H 0.297598 10 H 0.194733 11 H 0.180521 12 H 0.171433 13 H 0.081365 14 H 0.416072 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.060287 2 C 0.120072 3 C 0.529031 4 O -0.509813 5 C -0.061731 6 S 0.042138 7 O -0.059411 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1128.7828 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2469 Y= -3.0740 Z= 1.5658 Tot= 3.6682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.141727763 RMS 0.026645194 Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00294 0.00737 0.01377 0.01994 Eigenvalues --- 0.03985 0.04218 0.04427 0.04721 0.05175 Eigenvalues --- 0.05530 0.06978 0.11627 0.13952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17877 0.18957 Eigenvalues --- 0.22070 0.24899 0.25000 0.25000 0.25668 Eigenvalues --- 0.27373 0.34397 0.34560 0.34569 0.35485 Eigenvalues --- 0.37747 0.43963 0.43971 0.76608 0.92490 Eigenvalues --- 0.934551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.191D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.370D-01. Angle between NR and scaled steps= 63.60 degrees. Angle between quadratic step and forces= 27.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05149822 RMS(Int)= 0.00193065 Iteration 2 RMS(Cart)= 0.00293214 RMS(Int)= 0.00012892 Iteration 3 RMS(Cart)= 0.00000904 RMS(Int)= 0.00012875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78195 0.00308 0.00000 0.00627 0.00627 2.78822 R2 1.93199 -0.00287 0.00000 -0.00498 -0.00498 1.92701 R3 1.93189 -0.00166 0.00000 -0.00288 -0.00288 1.92901 R4 2.74735 0.04388 0.00000 0.08529 0.08529 2.83264 R5 2.93529 -0.01021 0.00000 -0.02485 -0.02485 2.91044 R6 2.06665 0.00171 0.00000 0.00356 0.00356 2.07021 R7 2.31380 0.02232 0.00000 0.02083 0.02083 2.33464 R8 2.31806 0.14173 0.00000 0.13346 0.13346 2.45152 R9 3.41238 0.01838 0.00000 0.04669 0.04669 3.45908 R10 2.06396 0.00114 0.00000 0.00235 0.00235 2.06632 R11 2.06380 0.00228 0.00000 0.00472 0.00472 2.06852 R12 2.56965 -0.00443 0.00000 -0.01148 -0.01148 2.55818 R13 1.66498 0.11587 0.00000 0.12830 0.12830 1.79328 A1 1.88356 -0.00045 0.00000 -0.00164 -0.00165 1.88191 A2 1.88102 0.00619 0.00000 0.02071 0.02071 1.90173 A3 1.87281 -0.00269 0.00000 -0.00932 -0.00933 1.86348 A4 1.90643 0.00640 0.00000 0.02150 0.02160 1.92804 A5 1.91123 0.00185 0.00000 0.00737 0.00748 1.91871 A6 1.87151 -0.00302 0.00000 -0.00953 -0.00954 1.86196 A7 2.02398 -0.00778 0.00000 -0.02389 -0.02396 2.00002 A8 1.86936 -0.00050 0.00000 -0.00496 -0.00495 1.86441 A9 1.87501 0.00309 0.00000 0.00941 0.00932 1.88433 A10 2.09774 -0.00710 0.00000 -0.01834 -0.01836 2.07938 A11 2.15468 -0.03937 0.00000 -0.10170 -0.10172 2.05295 A12 2.03074 0.04648 0.00000 0.12013 0.12010 2.15084 A13 1.98900 -0.01081 0.00000 -0.02977 -0.02976 1.95924 A14 1.92065 -0.00252 0.00000 -0.01279 -0.01270 1.90795 A15 1.92733 0.00016 0.00000 -0.00335 -0.00327 1.92406 A16 1.86012 0.00823 0.00000 0.02857 0.02832 1.88844 A17 1.87682 0.00626 0.00000 0.02105 0.02088 1.89770 A18 1.88597 -0.00052 0.00000 -0.00101 -0.00131 1.88466 A19 1.60627 0.01045 0.00000 0.03517 0.03517 1.64144 A20 2.11230 -0.03300 0.00000 -0.11110 -0.11110 2.00119 D1 -0.96519 -0.00106 0.00000 0.00098 0.00105 -0.96414 D2 3.08417 0.00296 0.00000 0.01077 0.01068 3.09485 D3 1.05492 0.00001 0.00000 0.00105 0.00105 1.05597 D4 1.05225 -0.00126 0.00000 -0.00015 -0.00007 1.05218 D5 -1.18158 0.00276 0.00000 0.00965 0.00957 -1.17201 D6 3.07236 -0.00020 0.00000 -0.00008 -0.00006 3.07230 D7 1.03353 -0.00215 0.00000 -0.01263 -0.01246 1.02108 D8 -2.11660 -0.00007 0.00000 0.00046 0.00039 -2.11621 D9 -3.08059 -0.00024 0.00000 -0.00295 -0.00295 -3.08354 D10 0.05246 0.00185 0.00000 0.01014 0.00990 0.06237 D11 -0.98795 -0.00160 0.00000 -0.00974 -0.00956 -0.99751 D12 2.14510 0.00049 0.00000 0.00335 0.00329 2.14839 D13 -1.02941 0.00214 0.00000 0.00854 0.00854 -1.02087 D14 -3.11746 0.00065 0.00000 0.00107 0.00097 -3.11649 D15 1.08512 0.00278 0.00000 0.01248 0.01247 1.09759 D16 3.08719 -0.00211 0.00000 -0.00840 -0.00836 3.07883 D17 0.99914 -0.00360 0.00000 -0.01587 -0.01593 0.98321 D18 -1.08147 -0.00147 0.00000 -0.00446 -0.00443 -1.08589 D19 0.99762 0.00122 0.00000 0.00628 0.00635 1.00397 D20 -1.09043 -0.00027 0.00000 -0.00119 -0.00122 -1.09165 D21 3.11215 0.00187 0.00000 0.01022 0.01028 3.12242 D22 -3.13155 -0.00129 0.00000 -0.00825 -0.00860 -3.14015 D23 0.00180 0.00050 0.00000 0.00380 0.00414 0.00594 D24 3.10267 0.00239 0.00000 0.01489 0.01495 3.11762 D25 -1.05859 -0.00172 0.00000 0.00038 -0.00005 -1.05865 D26 0.96029 0.00476 0.00000 0.02347 0.02384 0.98413 Item Value Threshold Converged? Maximum Force 0.141728 0.002500 NO RMS Force 0.026645 0.001667 NO Maximum Displacement 0.147416 0.010000 NO RMS Displacement 0.051011 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475461 0.000000 3 C 2.443501 1.498970 0.000000 4 O 2.891835 2.361510 1.235437 0.000000 5 C 2.469514 1.540139 2.557435 3.695770 0.000000 6 S 3.134636 2.803236 4.183366 5.161837 1.830465 7 O 3.424360 2.394423 1.297290 2.228464 2.754071 8 H 1.019730 2.034208 2.589302 2.566781 3.345948 9 H 1.020789 2.048843 2.644837 3.160887 2.716998 10 H 2.074888 1.095510 2.097040 2.623238 2.147773 11 H 3.410852 2.163758 2.782490 3.940785 1.093447 12 H 2.746941 2.176392 2.841236 4.017667 1.094614 13 H 4.218791 3.741721 4.909372 6.027659 2.352232 14 H 4.172006 3.240709 1.900205 2.376486 3.702124 6 7 8 9 10 6 S 0.000000 7 O 4.574381 0.000000 8 H 4.033504 3.756929 0.000000 9 H 3.545294 3.357562 1.637840 0.000000 10 H 2.944757 3.095412 2.336516 2.925042 0.000000 11 H 2.407592 2.676614 4.169926 3.701001 2.485093 12 H 2.415694 2.721336 3.678494 2.570975 3.061637 13 H 1.353729 4.961766 5.184480 4.407324 4.026516 14 H 5.522544 0.948963 4.350439 4.046092 3.859152 11 12 13 14 11 H 0.000000 12 H 1.769989 0.000000 13 H 2.582517 2.556418 0.000000 14 H 3.554241 3.614023 5.883439 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.051022 1.571678 0.540153 2 6 0 -0.232145 0.344997 -0.259494 3 6 0 -1.638398 -0.158894 -0.135166 4 8 0 -2.572961 0.577770 -0.467163 5 6 0 0.852590 -0.685282 0.106434 6 16 0 2.543127 -0.039208 -0.167928 7 8 0 -1.808654 -1.359390 0.326119 8 1 0 -0.755355 2.245871 0.241439 9 1 0 -0.242799 1.360083 1.520183 10 1 0 -0.088590 0.628896 -1.307795 11 1 0 0.724596 -1.579566 -0.509601 12 1 0 0.755345 -0.981044 1.155838 13 1 0 3.149058 -1.164862 0.277417 14 1 0 -2.714500 -1.635775 0.385991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6355828 1.1406529 0.9764647 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.5436253453 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.907823667 A.U. after 13 cycles Convg = 0.5526D-08 -V/T = 2.0056 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.040135906 RMS 0.008113211 Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.87D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00294 0.00737 0.01377 0.02073 Eigenvalues --- 0.03985 0.04232 0.04613 0.04633 0.05203 Eigenvalues --- 0.05662 0.06903 0.11371 0.13822 0.15472 Eigenvalues --- 0.16000 0.16000 0.16045 0.17957 0.18953 Eigenvalues --- 0.21945 0.24437 0.24900 0.25594 0.27306 Eigenvalues --- 0.29039 0.34397 0.34561 0.34576 0.35482 Eigenvalues --- 0.36906 0.43967 0.43972 0.69782 0.84935 Eigenvalues --- 1.002791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.34579 -0.34579 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.05285520 RMS(Int)= 0.01047294 Iteration 2 RMS(Cart)= 0.01181796 RMS(Int)= 0.00026005 Iteration 3 RMS(Cart)= 0.00026405 RMS(Int)= 0.00003925 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003925 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78822 -0.00224 0.00079 -0.00399 -0.00319 2.78503 R2 1.92701 -0.00038 -0.00063 0.00022 -0.00041 1.92661 R3 1.92901 -0.00042 -0.00036 -0.00010 -0.00046 1.92855 R4 2.83264 0.01798 0.01080 0.01174 0.02254 2.85518 R5 2.91044 -0.00364 -0.00315 -0.00271 -0.00585 2.90459 R6 2.07021 0.00050 0.00045 0.00021 0.00066 2.07087 R7 2.33464 -0.02241 0.00264 -0.01411 -0.01147 2.32317 R8 2.45152 0.04014 0.01689 0.00667 0.02356 2.47508 R9 3.45908 0.00630 0.00591 0.00466 0.01057 3.46965 R10 2.06632 -0.00012 0.00030 -0.00051 -0.00021 2.06611 R11 2.06852 0.00024 0.00060 -0.00032 0.00027 2.06880 R12 2.55818 -0.00131 -0.00145 -0.00074 -0.00220 2.55598 R13 1.79328 0.02527 0.01624 0.00161 0.01785 1.81113 A1 1.88191 0.00077 -0.00021 0.00304 0.00283 1.88474 A2 1.90173 0.00224 0.00262 0.00311 0.00573 1.90746 A3 1.86348 -0.00123 -0.00118 -0.00114 -0.00233 1.86114 A4 1.92804 0.00156 0.00273 0.00213 0.00489 1.93292 A5 1.91871 0.00251 0.00095 0.00918 0.01013 1.92884 A6 1.86196 -0.00156 -0.00121 -0.00292 -0.00416 1.85781 A7 2.00002 -0.00319 -0.00303 -0.00247 -0.00556 1.99446 A8 1.86441 -0.00084 -0.00063 -0.01061 -0.01123 1.85318 A9 1.88433 0.00147 0.00118 0.00400 0.00513 1.88946 A10 2.07938 0.01034 -0.00232 0.02330 0.02089 2.10027 A11 2.05295 -0.01021 -0.01288 -0.00378 -0.01674 2.03622 A12 2.15084 -0.00014 0.01520 -0.01961 -0.00449 2.14635 A13 1.95924 -0.00575 -0.00377 -0.00771 -0.01147 1.94777 A14 1.90795 -0.00063 -0.00161 -0.00196 -0.00355 1.90441 A15 1.92406 0.00091 -0.00041 0.00166 0.00127 1.92532 A16 1.88844 0.00362 0.00358 0.00529 0.00881 1.89726 A17 1.89770 0.00265 0.00264 0.00365 0.00626 1.90396 A18 1.88466 -0.00058 -0.00017 -0.00062 -0.00085 1.88381 A19 1.64144 0.00309 0.00445 0.00249 0.00694 1.64838 A20 2.00119 -0.02010 -0.01406 -0.03968 -0.05375 1.94744 D1 -0.96414 0.00037 0.00013 0.02614 0.02630 -0.93785 D2 3.09485 0.00148 0.00135 0.02090 0.02220 3.11705 D3 1.05597 -0.00070 0.00013 0.01303 0.01318 1.06915 D4 1.05218 0.00050 -0.00001 0.02804 0.02806 1.08025 D5 -1.17201 0.00161 0.00121 0.02280 0.02397 -1.14804 D6 3.07230 -0.00056 -0.00001 0.01494 0.01495 3.08724 D7 1.02108 -0.00221 -0.00158 -0.02519 -0.02679 0.99429 D8 -2.11621 -0.00082 0.00005 -0.00379 -0.00371 -2.11992 D9 -3.08354 -0.00003 -0.00037 -0.01301 -0.01346 -3.09700 D10 0.06237 0.00136 0.00125 0.00838 0.00962 0.07198 D11 -0.99751 -0.00070 -0.00121 -0.01689 -0.01809 -1.01560 D12 2.14839 0.00069 0.00042 0.00451 0.00499 2.15338 D13 -1.02087 0.00070 0.00108 0.02419 0.02526 -0.99561 D14 -3.11649 0.00027 0.00012 0.02381 0.02389 -3.09260 D15 1.09759 0.00082 0.00158 0.02477 0.02633 1.12392 D16 3.07883 -0.00099 -0.00106 0.01574 0.01470 3.09353 D17 0.98321 -0.00142 -0.00202 0.01537 0.01333 0.99654 D18 -1.08589 -0.00088 -0.00056 0.01632 0.01577 -1.07013 D19 1.00397 0.00103 0.00080 0.02789 0.02873 1.03269 D20 -1.09165 0.00059 -0.00015 0.02751 0.02736 -1.06429 D21 3.12242 0.00114 0.00130 0.02847 0.02980 -3.13096 D22 -3.14015 -0.00104 -0.00109 -0.01395 -0.01496 3.12808 D23 0.00594 0.00039 0.00052 0.00828 0.00872 0.01466 D24 3.11762 0.00224 0.00189 0.23354 0.23545 -2.93011 D25 -1.05865 0.00028 -0.00001 0.22982 0.22971 -0.82893 D26 0.98413 0.00303 0.00302 0.23397 0.23707 1.22120 Item Value Threshold Converged? Maximum Force 0.040136 0.002500 NO RMS Force 0.008113 0.001667 NO Maximum Displacement 0.274742 0.010000 NO RMS Displacement 0.061786 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473772 0.000000 3 C 2.456113 1.510895 0.000000 4 O 2.911072 2.381276 1.229367 0.000000 5 C 2.474302 1.537042 2.560221 3.701011 0.000000 6 S 3.115342 2.794862 4.188101 5.174034 1.836058 7 O 3.438298 2.403026 1.309758 2.231511 2.741878 8 H 1.019515 2.034557 2.591541 2.581422 3.349594 9 H 1.020543 2.051145 2.673241 3.189099 2.717111 10 H 2.070581 1.095858 2.099153 2.645013 2.149143 11 H 3.411220 2.158349 2.783822 3.941931 1.093337 12 H 2.767071 2.174691 2.834802 4.008009 1.094759 13 H 4.283821 3.729981 4.909979 6.024786 2.363370 14 H 4.170681 3.240520 1.886110 2.335655 3.700067 6 7 8 9 10 6 S 0.000000 7 O 4.568310 0.000000 8 H 4.024236 3.764989 0.000000 9 H 3.506884 3.385583 1.636049 0.000000 10 H 2.951375 3.100426 2.338778 2.924635 0.000000 11 H 2.419510 2.670177 4.167517 3.707124 2.473362 12 H 2.425761 2.687236 3.689457 2.587653 3.063223 13 H 1.352567 4.958508 5.232903 4.518064 3.948191 14 H 5.525080 0.958408 4.333466 4.063636 3.852901 11 12 13 14 11 H 0.000000 12 H 1.769473 0.000000 13 H 2.500967 2.686652 0.000000 14 H 3.565447 3.594132 5.896356 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.035861 1.582325 0.516538 2 6 0 -0.223328 0.346465 -0.264173 3 6 0 -1.644131 -0.152942 -0.142862 4 8 0 -2.586008 0.571601 -0.457897 5 6 0 0.845836 -0.693175 0.108029 6 16 0 2.542377 -0.037411 -0.142630 7 8 0 -1.803551 -1.361281 0.336687 8 1 0 -0.747654 2.250840 0.223535 9 1 0 -0.207180 1.386895 1.503435 10 1 0 -0.084603 0.620072 -1.316218 11 1 0 0.716512 -1.579795 -0.518522 12 1 0 0.730986 -0.999087 1.152886 13 1 0 3.141524 -1.242563 -0.008201 14 1 0 -2.730369 -1.598707 0.393105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6324689 1.1407085 0.9738374 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.1053299139 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.912342654 A.U. after 13 cycles Convg = 0.4550D-08 -V/T = 2.0057 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030782180 RMS 0.005837832 Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00222 0.00316 0.00742 0.01370 0.02151 Eigenvalues --- 0.03985 0.04220 0.04584 0.04683 0.05232 Eigenvalues --- 0.05705 0.07011 0.11273 0.13751 0.14620 Eigenvalues --- 0.16000 0.16006 0.16110 0.18069 0.19398 Eigenvalues --- 0.21120 0.24650 0.24937 0.25650 0.27339 Eigenvalues --- 0.29070 0.34387 0.34547 0.34576 0.34992 Eigenvalues --- 0.36790 0.43967 0.43978 0.64128 0.83413 Eigenvalues --- 1.007911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.51911 -1.39399 -0.12512 Cosine: 0.989 > 0.840 Length: 0.953 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.07225227 RMS(Int)= 0.01832802 Iteration 2 RMS(Cart)= 0.02128987 RMS(Int)= 0.00088175 Iteration 3 RMS(Cart)= 0.00083888 RMS(Int)= 0.00010941 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00010941 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78503 -0.00261 -0.00289 -0.00780 -0.01069 2.77433 R2 1.92661 -0.00019 -0.00088 0.00042 -0.00046 1.92615 R3 1.92855 -0.00013 -0.00076 0.00060 -0.00015 1.92839 R4 2.85518 0.01196 0.03195 0.00538 0.03733 2.89250 R5 2.90459 -0.00385 -0.00854 -0.01036 -0.01890 2.88569 R6 2.07087 0.00045 0.00103 0.00068 0.00170 2.07258 R7 2.32317 -0.01706 -0.01054 -0.01184 -0.02238 2.30078 R8 2.47508 0.03078 0.03735 0.01023 0.04758 2.52266 R9 3.46965 0.00373 0.01558 -0.00130 0.01428 3.48392 R10 2.06611 -0.00037 -0.00001 -0.00176 -0.00177 2.06433 R11 2.06880 0.00009 0.00072 -0.00059 0.00013 2.06893 R12 2.55598 -0.00054 -0.00339 0.00213 -0.00126 2.55472 R13 1.81113 0.01642 0.03071 -0.00119 0.02952 1.84065 A1 1.88474 0.00093 0.00291 0.00840 0.01124 1.89598 A2 1.90746 0.00137 0.00803 0.00203 0.00999 1.91744 A3 1.86114 -0.00073 -0.00335 0.00507 0.00156 1.86271 A4 1.93292 0.00133 0.00720 0.00143 0.00866 1.94158 A5 1.92884 0.00030 0.01162 -0.01289 -0.00128 1.92756 A6 1.85781 -0.00067 -0.00534 0.00063 -0.00472 1.85308 A7 1.99446 -0.00130 -0.00814 0.00553 -0.00268 1.99178 A8 1.85318 -0.00052 -0.01258 0.00700 -0.00556 1.84763 A9 1.88946 0.00085 0.00637 -0.00116 0.00514 1.89460 A10 2.10027 0.00646 0.02095 0.01029 0.03096 2.13123 A11 2.03622 -0.00658 -0.02714 0.00137 -0.02606 2.01016 A12 2.14635 0.00012 0.00583 -0.01013 -0.00458 2.14177 A13 1.94777 -0.00600 -0.01505 -0.02286 -0.03793 1.90984 A14 1.90441 0.00061 -0.00496 0.01130 0.00643 1.91084 A15 1.92532 0.00090 0.00108 0.00135 0.00245 1.92777 A16 1.89726 0.00278 0.01205 0.00315 0.01507 1.91233 A17 1.90396 0.00256 0.00863 0.00465 0.01308 1.91704 A18 1.88381 -0.00065 -0.00103 0.00325 0.00204 1.88585 A19 1.64838 0.00168 0.01064 -0.00343 0.00721 1.65559 A20 1.94744 -0.01284 -0.06798 -0.01358 -0.08156 1.86588 D1 -0.93785 0.00001 0.02851 -0.01439 0.01413 -0.92372 D2 3.11705 0.00047 0.02495 -0.01286 0.01199 3.12905 D3 1.06915 -0.00032 0.01434 -0.00506 0.00925 1.07840 D4 1.08025 0.00037 0.03033 -0.00275 0.02766 1.10791 D5 -1.14804 0.00083 0.02676 -0.00122 0.02553 -1.12251 D6 3.08724 0.00005 0.01615 0.00658 0.02279 3.11003 D7 0.99429 -0.00066 -0.03006 0.01772 -0.01227 0.98202 D8 -2.11992 -0.00054 -0.00397 -0.04275 -0.04680 -2.16672 D9 -3.09700 -0.00018 -0.01481 0.00584 -0.00895 -3.10595 D10 0.07198 -0.00006 0.01128 -0.05463 -0.04349 0.02850 D11 -1.01560 -0.00025 -0.02041 0.01238 -0.00789 -1.02349 D12 2.15338 -0.00012 0.00568 -0.04808 -0.04242 2.11096 D13 -0.99561 0.00068 0.02806 0.09181 0.11982 -0.87579 D14 -3.09260 0.00059 0.02591 0.09485 0.12069 -2.97190 D15 1.12392 0.00048 0.02957 0.08320 0.11278 1.23670 D16 3.09353 -0.00035 0.01514 0.09617 0.11130 -3.07836 D17 0.99654 -0.00043 0.01299 0.09921 0.11217 1.10871 D18 -1.07013 -0.00054 0.01665 0.08756 0.10425 -0.96587 D19 1.03269 0.00053 0.03162 0.08477 0.11641 1.14910 D20 -1.06429 0.00045 0.02947 0.08781 0.11729 -0.94700 D21 -3.13096 0.00034 0.03313 0.07616 0.10937 -3.02159 D22 3.12808 -0.00020 -0.01693 0.03093 0.01377 -3.14134 D23 0.01466 -0.00018 0.00979 -0.03163 -0.02160 -0.00694 D24 -2.93011 0.00109 0.25582 0.01112 0.26697 -2.66315 D25 -0.82893 -0.00007 0.24828 0.01297 0.26098 -0.56795 D26 1.22120 0.00216 0.25836 0.02126 0.27985 1.50105 Item Value Threshold Converged? Maximum Force 0.030782 0.002500 NO RMS Force 0.005838 0.001667 NO Maximum Displacement 0.355940 0.010000 NO RMS Displacement 0.086463 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468113 0.000000 3 C 2.475228 1.530647 0.000000 4 O 2.951537 2.409659 1.217523 0.000000 5 C 2.460311 1.527043 2.566145 3.705289 0.000000 6 S 2.981618 2.757426 4.179933 5.166243 1.843614 7 O 3.479509 2.421411 1.334935 2.240808 2.729083 8 H 1.019272 2.037260 2.611835 2.635466 3.340566 9 H 1.020462 2.052969 2.710692 3.240872 2.700333 10 H 2.062831 1.096760 2.112674 2.680035 2.144878 11 H 3.394934 2.153584 2.839750 3.982836 1.092398 12 H 2.808385 2.167703 2.792997 3.966263 1.094829 13 H 4.209129 3.662463 4.903279 5.994881 2.376703 14 H 4.192112 3.243313 1.867372 2.278104 3.700940 6 7 8 9 10 6 S 0.000000 7 O 4.557544 0.000000 8 H 3.909574 3.815549 0.000000 9 H 3.326000 3.456675 1.636740 0.000000 10 H 2.969864 3.104053 2.342520 2.923587 0.000000 11 H 2.437483 2.725311 4.159885 3.718030 2.431030 12 H 2.442856 2.599852 3.717237 2.631997 3.058177 13 H 1.351901 4.985050 5.141971 4.492984 3.809707 14 H 5.524080 0.974031 4.352811 4.124540 3.836204 11 12 13 14 11 H 0.000000 12 H 1.770080 0.000000 13 H 2.436644 2.847644 0.000000 14 H 3.646014 3.529146 5.949345 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.065309 1.563183 0.457560 2 6 0 -0.205852 0.330819 -0.292844 3 6 0 -1.661016 -0.112750 -0.123652 4 8 0 -2.596135 0.616893 -0.398489 5 6 0 0.819356 -0.744655 0.059527 6 16 0 2.518151 -0.043021 -0.084400 7 8 0 -1.826150 -1.354828 0.336807 8 1 0 -0.625833 2.264155 0.193217 9 1 0 -0.055052 1.394282 1.456724 10 1 0 -0.092041 0.587417 -1.353074 11 1 0 0.712654 -1.588344 -0.626139 12 1 0 0.654058 -1.111878 1.077601 13 1 0 3.107940 -1.227241 -0.362618 14 1 0 -2.785960 -1.509341 0.397032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7006757 1.1507840 0.9766682 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.4787440998 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.915535633 A.U. after 13 cycles Convg = 0.6272D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013225962 RMS 0.002045490 Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.16D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00259 0.00408 0.00751 0.01340 0.02219 Eigenvalues --- 0.03986 0.04195 0.04438 0.04926 0.05240 Eigenvalues --- 0.05750 0.06988 0.11058 0.13393 0.14813 Eigenvalues --- 0.16000 0.16071 0.16197 0.18145 0.19492 Eigenvalues --- 0.21187 0.24102 0.24928 0.25588 0.27675 Eigenvalues --- 0.29054 0.34366 0.34477 0.34571 0.34765 Eigenvalues --- 0.36471 0.43967 0.43977 0.60388 0.82886 Eigenvalues --- 1.008361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.792 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.03093 -0.03093 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.08829628 RMS(Int)= 0.00730573 Iteration 2 RMS(Cart)= 0.00629801 RMS(Int)= 0.00012780 Iteration 3 RMS(Cart)= 0.00009296 RMS(Int)= 0.00011452 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011452 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77433 -0.00054 -0.00033 -0.00569 -0.00602 2.76831 R2 1.92615 -0.00018 -0.00001 -0.00057 -0.00058 1.92556 R3 1.92839 -0.00006 -0.00000 -0.00016 -0.00017 1.92823 R4 2.89250 0.00253 0.00115 0.01994 0.02109 2.91359 R5 2.88569 0.00170 -0.00058 -0.00038 -0.00097 2.88473 R6 2.07258 0.00003 0.00005 0.00070 0.00076 2.07333 R7 2.30078 -0.00514 -0.00069 -0.01391 -0.01460 2.28619 R8 2.52266 0.01323 0.00147 0.03276 0.03423 2.55689 R9 3.48392 0.00198 0.00044 0.01237 0.01281 3.49674 R10 2.06433 -0.00027 -0.00005 -0.00153 -0.00158 2.06275 R11 2.06893 -0.00038 0.00000 -0.00115 -0.00114 2.06778 R12 2.55472 0.00014 -0.00004 0.00036 0.00032 2.55504 R13 1.84065 0.00284 0.00091 0.01479 0.01571 1.85636 A1 1.89598 0.00099 0.00035 0.01202 0.01231 1.90829 A2 1.91744 0.00041 0.00031 0.00691 0.00716 1.92461 A3 1.86271 -0.00044 0.00005 0.00085 0.00079 1.86349 A4 1.94158 -0.00029 0.00027 0.00039 0.00066 1.94225 A5 1.92756 0.00014 -0.00004 0.00153 0.00148 1.92904 A6 1.85308 0.00039 -0.00015 0.00546 0.00529 1.85838 A7 1.99178 0.00021 -0.00008 -0.00028 -0.00036 1.99142 A8 1.84763 -0.00060 -0.00017 -0.01159 -0.01175 1.83587 A9 1.89460 0.00013 0.00016 0.00455 0.00469 1.89929 A10 2.13123 0.00200 0.00096 0.01986 0.02040 2.15163 A11 2.01016 -0.00179 -0.00081 -0.01517 -0.01638 1.99378 A12 2.14177 -0.00020 -0.00014 -0.00435 -0.00489 2.13688 A13 1.90984 0.00022 -0.00117 -0.01184 -0.01300 1.89683 A14 1.91084 0.00083 0.00020 0.00940 0.00960 1.92043 A15 1.92777 -0.00023 0.00008 0.00106 0.00114 1.92891 A16 1.91233 -0.00070 0.00047 -0.00185 -0.00135 1.91098 A17 1.91704 0.00031 0.00040 0.00804 0.00844 1.92548 A18 1.88585 -0.00043 0.00006 -0.00464 -0.00460 1.88126 A19 1.65559 0.00132 0.00022 0.00991 0.01013 1.66572 A20 1.86588 -0.00112 -0.00252 -0.03344 -0.03596 1.82992 D1 -0.92372 0.00003 0.00044 -0.01263 -0.01222 -0.93594 D2 3.12905 -0.00014 0.00037 -0.01376 -0.01341 3.11564 D3 1.07840 -0.00060 0.00029 -0.02307 -0.02282 1.05558 D4 1.10791 0.00030 0.00086 -0.00091 -0.00002 1.10789 D5 -1.12251 0.00013 0.00079 -0.00204 -0.00121 -1.12372 D6 3.11003 -0.00033 0.00070 -0.01135 -0.01062 3.09941 D7 0.98202 -0.00118 -0.00038 -0.06873 -0.06921 0.91282 D8 -2.16672 0.00022 -0.00145 -0.01625 -0.01760 -2.18431 D9 -3.10595 -0.00106 -0.00028 -0.06656 -0.06694 3.11030 D10 0.02850 0.00035 -0.00135 -0.01407 -0.01533 0.01317 D11 -1.02349 -0.00117 -0.00024 -0.06888 -0.06921 -1.09270 D12 2.11096 0.00024 -0.00131 -0.01639 -0.01760 2.09335 D13 -0.87579 -0.00091 0.00371 -0.17566 -0.17198 -1.04777 D14 -2.97190 -0.00070 0.00373 -0.17190 -0.16815 -3.14006 D15 1.23670 -0.00054 0.00349 -0.17268 -0.16919 1.06750 D16 -3.07836 -0.00081 0.00344 -0.17724 -0.17381 3.03101 D17 1.10871 -0.00059 0.00347 -0.17347 -0.16999 0.93872 D18 -0.96587 -0.00044 0.00322 -0.17425 -0.17103 -1.13690 D19 1.14910 -0.00028 0.00360 -0.16562 -0.16202 0.98708 D20 -0.94700 -0.00007 0.00363 -0.16185 -0.15820 -1.10521 D21 -3.02159 0.00009 0.00338 -0.16263 -0.15924 3.10236 D22 -3.14134 -0.00068 0.00043 -0.02681 -0.02607 3.11578 D23 -0.00694 0.00074 -0.00067 0.02614 0.02516 0.01822 D24 -2.66315 -0.00076 0.00826 -0.12399 -0.11577 -2.77891 D25 -0.56795 -0.00005 0.00807 -0.12088 -0.11280 -0.68075 D26 1.50105 -0.00081 0.00866 -0.12284 -0.11416 1.38689 Item Value Threshold Converged? Maximum Force 0.013226 0.002500 NO RMS Force 0.002045 0.001667 NO Maximum Displacement 0.293463 0.010000 NO RMS Displacement 0.087848 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464928 0.000000 3 C 2.482503 1.541808 0.000000 4 O 2.948038 2.426484 1.209798 0.000000 5 C 2.458556 1.526531 2.574793 3.712831 0.000000 6 S 3.079654 2.750219 4.184882 5.173910 1.850395 7 O 3.498023 2.433221 1.353049 2.247267 2.725271 8 H 1.018963 2.042755 2.632277 2.651458 3.343755 9 H 1.020374 2.054989 2.721646 3.216889 2.704944 10 H 2.064346 1.097160 2.113595 2.715537 2.148189 11 H 3.402295 2.159492 2.779925 3.948998 1.091562 12 H 2.729574 2.167622 2.875419 4.014230 1.094225 13 H 4.282471 3.692022 4.919038 6.024702 2.392971 14 H 4.194519 3.248755 1.864641 2.254816 3.703501 6 7 8 9 10 6 S 0.000000 7 O 4.557725 0.000000 8 H 3.973498 3.853657 0.000000 9 H 3.497358 3.484442 1.636900 0.000000 10 H 2.874221 3.103870 2.345526 2.927596 0.000000 11 H 2.441993 2.579731 4.174954 3.691896 2.501254 12 H 2.455124 2.733960 3.665185 2.549553 3.062906 13 H 1.352071 4.957857 5.208913 4.577686 3.833573 14 H 5.528687 0.982342 4.372452 4.131266 3.834136 11 12 13 14 11 H 0.000000 12 H 1.765959 0.000000 13 H 2.491268 2.814646 0.000000 14 H 3.520497 3.664948 5.931766 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009130 1.596831 0.492206 2 6 0 -0.192064 0.348106 -0.246864 3 6 0 -1.657035 -0.124434 -0.158915 4 8 0 -2.600106 0.582479 -0.431867 5 6 0 0.828409 -0.701025 0.187020 6 16 0 2.527238 -0.053113 -0.156707 7 8 0 -1.806500 -1.387143 0.303652 8 1 0 -0.664338 2.290991 0.171474 9 1 0 -0.168487 1.451729 1.486469 10 1 0 -0.029102 0.583628 -1.305983 11 1 0 0.672301 -1.627056 -0.369402 12 1 0 0.716375 -0.927784 1.251612 13 1 0 3.128105 -1.264329 -0.159956 14 1 0 -2.777585 -1.533754 0.325928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5666612 1.1455668 0.9717751 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.1560458206 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.915890531 A.U. after 13 cycles Convg = 0.4573D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004118374 RMS 0.001135676 Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.55D-01 RLast= 5.59D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00277 0.00495 0.00757 0.01223 0.02382 Eigenvalues --- 0.03986 0.04177 0.04321 0.04992 0.05238 Eigenvalues --- 0.05730 0.07018 0.10994 0.13658 0.15632 Eigenvalues --- 0.16003 0.16062 0.16949 0.18149 0.19399 Eigenvalues --- 0.21771 0.23398 0.24924 0.25575 0.27759 Eigenvalues --- 0.29009 0.33603 0.34413 0.34578 0.34609 Eigenvalues --- 0.36600 0.43966 0.43985 0.56125 0.82400 Eigenvalues --- 1.014871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.63259 0.36741 Cosine: 0.950 > 0.500 Length: 1.053 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03771627 RMS(Int)= 0.00193964 Iteration 2 RMS(Cart)= 0.00181394 RMS(Int)= 0.00002855 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00002802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76831 -0.00095 0.00221 -0.00372 -0.00151 2.76681 R2 1.92556 -0.00034 0.00021 -0.00079 -0.00058 1.92499 R3 1.92823 -0.00052 0.00006 -0.00087 -0.00081 1.92742 R4 2.91359 -0.00166 -0.00775 0.00449 -0.00326 2.91034 R5 2.88473 0.00106 0.00036 0.00408 0.00444 2.88916 R6 2.07333 0.00014 -0.00028 0.00049 0.00021 2.07355 R7 2.28619 0.00313 0.00536 -0.00304 0.00232 2.28851 R8 2.55689 0.00233 -0.01258 0.01466 0.00208 2.55898 R9 3.49674 -0.00075 -0.00471 0.00360 -0.00111 3.49563 R10 2.06275 -0.00004 0.00058 -0.00069 -0.00011 2.06264 R11 2.06778 0.00032 0.00042 0.00001 0.00043 2.06821 R12 2.55504 -0.00022 -0.00012 -0.00037 -0.00049 2.55455 R13 1.85636 -0.00412 -0.00577 0.00172 -0.00405 1.85231 A1 1.90829 -0.00033 -0.00452 0.00350 -0.00101 1.90728 A2 1.92461 -0.00044 -0.00263 0.00074 -0.00187 1.92274 A3 1.86349 0.00027 -0.00029 0.00048 0.00023 1.86372 A4 1.94225 -0.00009 -0.00024 -0.00023 -0.00047 1.94178 A5 1.92904 0.00086 -0.00054 0.00406 0.00352 1.93255 A6 1.85838 -0.00034 -0.00195 0.00166 -0.00028 1.85810 A7 1.99142 -0.00074 0.00013 -0.00250 -0.00236 1.98905 A8 1.83587 0.00053 0.00432 -0.00315 0.00116 1.83703 A9 1.89929 -0.00023 -0.00172 0.00007 -0.00164 1.89765 A10 2.15163 -0.00104 -0.00750 0.00482 -0.00260 2.14904 A11 1.99378 0.00088 0.00602 -0.00393 0.00216 1.99594 A12 2.13688 0.00020 0.00180 -0.00077 0.00110 2.13798 A13 1.89683 0.00271 0.00478 0.00533 0.01010 1.90694 A14 1.92043 -0.00097 -0.00353 0.00213 -0.00140 1.91903 A15 1.92891 -0.00036 -0.00042 -0.00122 -0.00163 1.92728 A16 1.91098 -0.00046 0.00050 -0.00088 -0.00041 1.91057 A17 1.92548 -0.00158 -0.00310 -0.00474 -0.00784 1.91764 A18 1.88126 0.00061 0.00169 -0.00070 0.00099 1.88224 A19 1.66572 -0.00013 -0.00372 0.00441 0.00069 1.66641 A20 1.82992 0.00399 0.01321 0.00521 0.01842 1.84834 D1 -0.93594 -0.00013 0.00449 -0.00139 0.00311 -0.93283 D2 3.11564 0.00025 0.00493 -0.00109 0.00385 3.11949 D3 1.05558 0.00026 0.00839 -0.00430 0.00409 1.05967 D4 1.10789 -0.00025 0.00001 0.00171 0.00170 1.10959 D5 -1.12372 0.00012 0.00045 0.00201 0.00244 -1.12128 D6 3.09941 0.00014 0.00390 -0.00121 0.00268 3.10209 D7 0.91282 0.00003 0.02543 -0.03435 -0.00890 0.90392 D8 -2.18431 -0.00109 0.00647 -0.03725 -0.03082 -2.21513 D9 3.11030 0.00053 0.02459 -0.03104 -0.00641 3.10389 D10 0.01317 -0.00059 0.00563 -0.03393 -0.02833 -0.01516 D11 -1.09270 0.00018 0.02543 -0.03444 -0.00898 -1.10168 D12 2.09335 -0.00094 0.00647 -0.03733 -0.03090 2.06245 D13 -1.04777 0.00074 0.06319 0.01420 0.07740 -0.97037 D14 -3.14006 0.00022 0.06178 0.01072 0.07250 -3.06756 D15 1.06750 0.00030 0.06216 0.01101 0.07317 1.14067 D16 3.03101 0.00074 0.06386 0.01312 0.07699 3.10800 D17 0.93872 0.00021 0.06246 0.00964 0.07209 1.01082 D18 -1.13690 0.00030 0.06284 0.00992 0.07276 -1.06414 D19 0.98708 0.00068 0.05953 0.01856 0.07809 1.06517 D20 -1.10521 0.00016 0.05812 0.01508 0.07319 -1.03202 D21 3.10236 0.00024 0.05851 0.01536 0.07386 -3.10697 D22 3.11578 0.00060 0.00958 0.00270 0.01219 3.12796 D23 0.01822 -0.00047 -0.00925 -0.00033 -0.00947 0.00875 D24 -2.77891 0.00059 0.04253 0.03854 0.08107 -2.69784 D25 -0.68075 0.00077 0.04144 0.04385 0.08529 -0.59547 D26 1.38689 0.00028 0.04195 0.03959 0.08154 1.46843 Item Value Threshold Converged? Maximum Force 0.004118 0.002500 NO RMS Force 0.001136 0.001667 YES Maximum Displacement 0.132120 0.010000 NO RMS Displacement 0.037911 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464131 0.000000 3 C 2.480016 1.540084 0.000000 4 O 2.940502 2.424288 1.211027 0.000000 5 C 2.462850 1.528879 2.573336 3.712290 0.000000 6 S 3.046859 2.761335 4.193484 5.184728 1.849808 7 O 3.509938 2.434324 1.354152 2.249983 2.724572 8 H 1.018658 2.041131 2.627680 2.640259 3.346836 9 H 1.019947 2.052691 2.718424 3.207890 2.706695 10 H 2.063532 1.097273 2.113077 2.716955 2.149117 11 H 3.403547 2.160498 2.807919 3.973592 1.091502 12 H 2.766929 2.168682 2.839850 3.984429 1.094451 13 H 4.265783 3.683494 4.917062 6.020408 2.393039 14 H 4.214122 3.255795 1.876670 2.274735 3.701848 6 7 8 9 10 6 S 0.000000 7 O 4.562456 0.000000 8 H 3.956113 3.861310 0.000000 9 H 3.430224 3.504442 1.636451 0.000000 10 H 2.928853 3.094295 2.345200 2.925764 0.000000 11 H 2.441097 2.623004 4.174027 3.708456 2.473323 12 H 2.448671 2.684228 3.692001 2.588306 3.063316 13 H 1.351812 4.963989 5.191394 4.562893 3.819704 14 H 5.534203 0.980198 4.391298 4.157937 3.832574 11 12 13 14 11 H 0.000000 12 H 1.766730 0.000000 13 H 2.462678 2.848473 0.000000 14 H 3.560350 3.610555 5.935152 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030004 1.594130 0.454352 2 6 0 -0.198933 0.343066 -0.270981 3 6 0 -1.662918 -0.117301 -0.141882 4 8 0 -2.606675 0.600894 -0.387048 5 6 0 0.823735 -0.716151 0.140942 6 16 0 2.529970 -0.050536 -0.118879 7 8 0 -1.811654 -1.389693 0.297007 8 1 0 -0.648765 2.289344 0.148386 9 1 0 -0.121562 1.454224 1.453224 10 1 0 -0.060776 0.571016 -1.335386 11 1 0 0.689361 -1.617266 -0.460149 12 1 0 0.687407 -0.990460 1.191652 13 1 0 3.118226 -1.258365 -0.268876 14 1 0 -2.778116 -1.546130 0.344606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6078310 1.1462244 0.9680650 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.1690949635 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.916281740 A.U. after 12 cycles Convg = 0.6455D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002732795 RMS 0.000484823 Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.72D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00278 0.00469 0.00745 0.01035 0.02302 Eigenvalues --- 0.03985 0.04180 0.04340 0.04949 0.05232 Eigenvalues --- 0.05723 0.07025 0.11072 0.13637 0.15625 Eigenvalues --- 0.16005 0.16116 0.16831 0.18189 0.19594 Eigenvalues --- 0.21804 0.23820 0.24937 0.25646 0.28058 Eigenvalues --- 0.29393 0.34091 0.34447 0.34575 0.34637 Eigenvalues --- 0.36754 0.43951 0.43982 0.58483 0.78291 Eigenvalues --- 1.011291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.12244 -0.14405 0.04672 -0.07573 0.05763 DIIS coeff's: -0.00701 Cosine: 0.990 > 0.620 Length: 0.952 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01947974 RMS(Int)= 0.00025924 Iteration 2 RMS(Cart)= 0.00037800 RMS(Int)= 0.00000900 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76681 -0.00053 -0.00012 -0.00232 -0.00244 2.76437 R2 1.92499 -0.00011 -0.00008 -0.00041 -0.00049 1.92449 R3 1.92742 -0.00005 -0.00010 -0.00027 -0.00036 1.92706 R4 2.91034 -0.00107 -0.00046 -0.00133 -0.00179 2.90855 R5 2.88916 -0.00058 0.00021 -0.00150 -0.00129 2.88787 R6 2.07355 0.00011 0.00004 0.00043 0.00048 2.07402 R7 2.28851 0.00100 0.00076 -0.00030 0.00046 2.28897 R8 2.55898 0.00042 0.00045 0.00348 0.00393 2.56291 R9 3.49563 -0.00053 -0.00026 -0.00083 -0.00109 3.49454 R10 2.06264 -0.00005 0.00000 -0.00027 -0.00027 2.06237 R11 2.06821 0.00005 0.00010 0.00006 0.00016 2.06837 R12 2.55455 0.00004 -0.00007 0.00003 -0.00003 2.55452 R13 1.85231 -0.00273 -0.00010 -0.00343 -0.00353 1.84878 A1 1.90728 -0.00026 -0.00026 -0.00138 -0.00164 1.90564 A2 1.92274 -0.00008 -0.00028 -0.00032 -0.00060 1.92214 A3 1.86372 0.00010 0.00010 -0.00046 -0.00036 1.86336 A4 1.94178 0.00035 0.00005 0.00260 0.00265 1.94443 A5 1.93255 -0.00026 -0.00009 -0.00038 -0.00047 1.93209 A6 1.85810 0.00005 -0.00012 0.00132 0.00120 1.85929 A7 1.98905 -0.00015 -0.00024 -0.00199 -0.00222 1.98683 A8 1.83703 0.00009 0.00079 0.00019 0.00097 1.83800 A9 1.89765 -0.00005 -0.00037 -0.00160 -0.00196 1.89568 A10 2.14904 -0.00044 -0.00117 0.00075 -0.00045 2.14859 A11 1.99594 0.00010 0.00010 -0.00114 -0.00107 1.99487 A12 2.13798 0.00035 0.00120 0.00055 0.00171 2.13969 A13 1.90694 0.00022 0.00094 0.00163 0.00257 1.90951 A14 1.91903 -0.00020 -0.00013 -0.00123 -0.00136 1.91767 A15 1.92728 -0.00004 -0.00025 -0.00059 -0.00084 1.92644 A16 1.91057 0.00003 0.00011 0.00070 0.00081 1.91138 A17 1.91764 -0.00016 -0.00098 -0.00148 -0.00247 1.91517 A18 1.88224 0.00015 0.00031 0.00095 0.00126 1.88350 A19 1.66641 -0.00072 -0.00006 -0.00370 -0.00376 1.66265 A20 1.84834 0.00069 0.00293 0.00150 0.00442 1.85277 D1 -0.93283 -0.00010 -0.00032 0.00161 0.00128 -0.93154 D2 3.11949 0.00003 0.00001 0.00252 0.00253 3.12202 D3 1.05967 0.00021 0.00057 0.00386 0.00443 1.06410 D4 1.10959 -0.00018 -0.00052 0.00006 -0.00046 1.10913 D5 -1.12128 -0.00005 -0.00018 0.00096 0.00079 -1.12049 D6 3.10209 0.00013 0.00037 0.00231 0.00268 3.10477 D7 0.90392 -0.00009 0.00137 -0.03533 -0.03396 0.86996 D8 -2.21513 -0.00040 -0.00438 -0.04308 -0.04747 -2.26260 D9 3.10389 -0.00028 0.00110 -0.03529 -0.03418 3.06971 D10 -0.01516 -0.00059 -0.00465 -0.04303 -0.04769 -0.06285 D11 -1.10168 -0.00036 0.00105 -0.03824 -0.03719 -1.13887 D12 2.06245 -0.00067 -0.00470 -0.04599 -0.05070 2.01176 D13 -0.97037 0.00015 0.01498 -0.00794 0.00704 -0.96333 D14 -3.06756 0.00009 0.01434 -0.00906 0.00528 -3.06228 D15 1.14067 0.00006 0.01420 -0.00910 0.00510 1.14578 D16 3.10800 0.00001 0.01517 -0.00956 0.00562 3.11362 D17 1.01082 -0.00004 0.01453 -0.01068 0.00386 1.01467 D18 -1.06414 -0.00007 0.01439 -0.01071 0.00368 -1.06046 D19 1.06517 0.00002 0.01458 -0.00751 0.00706 1.07223 D20 -1.03202 -0.00003 0.01393 -0.00863 0.00530 -1.02672 D21 -3.10697 -0.00006 0.01379 -0.00867 0.00513 -3.10184 D22 3.12796 0.00025 0.00310 0.00668 0.00975 3.13771 D23 0.00875 -0.00005 -0.00266 -0.00102 -0.00365 0.00510 D24 -2.69784 0.00003 0.00732 0.01217 0.01949 -2.67836 D25 -0.59547 -0.00006 0.00781 0.01210 0.01990 -0.57557 D26 1.46843 0.00004 0.00765 0.01280 0.02045 1.48888 Item Value Threshold Converged? Maximum Force 0.002733 0.002500 NO RMS Force 0.000485 0.001667 YES Maximum Displacement 0.061741 0.010000 NO RMS Displacement 0.019451 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462840 0.000000 3 C 2.480409 1.539136 0.000000 4 O 2.929224 2.423345 1.211271 0.000000 5 C 2.460833 1.528196 2.570112 3.708855 0.000000 6 S 3.043715 2.762797 4.192451 5.184974 1.849232 7 O 3.528940 2.434370 1.356231 2.253098 2.720867 8 H 1.018397 2.038665 2.626817 2.627508 3.344093 9 H 1.019754 2.050998 2.718670 3.187708 2.703722 10 H 2.063500 1.097525 2.113183 2.730086 2.147254 11 H 3.400670 2.158803 2.804730 3.976989 1.091361 12 H 2.766729 2.167536 2.833940 3.970345 1.094535 13 H 4.261318 3.676466 4.907122 6.013692 2.388640 14 H 4.232720 3.256206 1.880129 2.282397 3.696220 6 7 8 9 10 6 S 0.000000 7 O 4.558024 0.000000 8 H 3.954983 3.877177 0.000000 9 H 3.422583 3.538466 1.635869 0.000000 10 H 2.933253 3.076225 2.345431 2.925295 0.000000 11 H 2.441108 2.601043 4.170021 3.706099 2.467900 12 H 2.446289 2.695965 3.689961 2.587015 3.061578 13 H 1.351795 4.945303 5.185867 4.560445 3.807200 14 H 5.528676 0.978332 4.409156 4.189658 3.818764 11 12 13 14 11 H 0.000000 12 H 1.767493 0.000000 13 H 2.451972 2.852184 0.000000 14 H 3.539848 3.614912 5.914566 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.033838 1.603739 0.426946 2 6 0 -0.200587 0.341945 -0.275066 3 6 0 -1.662960 -0.116605 -0.133163 4 8 0 -2.607965 0.608180 -0.354139 5 6 0 0.821124 -0.711423 0.151439 6 16 0 2.528970 -0.053545 -0.113353 7 8 0 -1.807696 -1.402638 0.272464 8 1 0 -0.646568 2.293126 0.112423 9 1 0 -0.113506 1.480778 1.428479 10 1 0 -0.064389 0.549429 -1.344160 11 1 0 0.685103 -1.620092 -0.437533 12 1 0 0.684183 -0.970118 1.206110 13 1 0 3.105676 -1.265854 -0.271681 14 1 0 -2.771075 -1.564556 0.325532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6004967 1.1500476 0.9667175 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.2493185151 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.916405066 A.U. after 11 cycles Convg = 0.6243D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001369626 RMS 0.000307323 Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 1.12D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00098 0.00281 0.00636 0.00780 0.02688 Eigenvalues --- 0.03973 0.04238 0.04335 0.04984 0.05249 Eigenvalues --- 0.05732 0.07080 0.11156 0.13890 0.15743 Eigenvalues --- 0.16018 0.16547 0.16978 0.18575 0.19745 Eigenvalues --- 0.21298 0.24856 0.25171 0.25680 0.28229 Eigenvalues --- 0.31014 0.34349 0.34503 0.34566 0.35235 Eigenvalues --- 0.37039 0.43977 0.44253 0.61132 0.90966 Eigenvalues --- 1.107561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.92663 -1.11439 -0.61182 -0.13589 -0.22517 DIIS coeff's: 0.17433 -0.01368 Cosine: 0.932 > 0.500 Length: 0.808 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.08844450 RMS(Int)= 0.03402428 Iteration 2 RMS(Cart)= 0.04782387 RMS(Int)= 0.00170258 Iteration 3 RMS(Cart)= 0.00256286 RMS(Int)= 0.00016128 Iteration 4 RMS(Cart)= 0.00000558 RMS(Int)= 0.00016125 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76437 0.00003 -0.00722 -0.00681 -0.01403 2.75033 R2 1.92449 0.00013 -0.00157 -0.00077 -0.00234 1.92215 R3 1.92706 0.00010 -0.00137 -0.00066 -0.00203 1.92503 R4 2.90855 -0.00048 -0.00192 -0.00361 -0.00552 2.90302 R5 2.88787 0.00005 0.00031 -0.00186 -0.00155 2.88632 R6 2.07402 0.00013 0.00130 0.00225 0.00355 2.07757 R7 2.28897 0.00016 0.00053 -0.00090 -0.00037 2.28860 R8 2.56291 -0.00137 0.01724 0.01105 0.02829 2.59120 R9 3.49454 -0.00022 -0.00057 -0.00217 -0.00274 3.49180 R10 2.06237 -0.00009 -0.00097 -0.00135 -0.00233 2.06005 R11 2.06837 0.00005 0.00045 0.00079 0.00125 2.06962 R12 2.55452 0.00004 -0.00028 -0.00031 -0.00059 2.55393 R13 1.84878 -0.00119 -0.00614 -0.01078 -0.01692 1.83186 A1 1.90564 0.00006 -0.00127 -0.00347 -0.00477 1.90087 A2 1.92214 -0.00009 -0.00123 -0.00264 -0.00389 1.91825 A3 1.86336 -0.00006 0.00000 -0.00437 -0.00442 1.85894 A4 1.94443 0.00015 0.00492 0.01105 0.01597 1.96039 A5 1.93209 -0.00028 0.00064 0.00003 0.00073 1.93282 A6 1.85929 0.00005 0.00337 0.00154 0.00488 1.86417 A7 1.98683 0.00019 -0.00588 -0.00399 -0.00991 1.97692 A8 1.83800 -0.00007 0.00183 -0.00168 -0.00003 1.83797 A9 1.89568 -0.00005 -0.00454 -0.00728 -0.01185 1.88383 A10 2.14859 -0.00007 -0.00049 0.00287 0.00169 2.15028 A11 1.99487 0.00033 -0.00397 -0.00287 -0.00755 1.98733 A12 2.13969 -0.00026 0.00528 0.00016 0.00474 2.14443 A13 1.90951 -0.00018 0.00954 0.00557 0.01511 1.92462 A14 1.91767 0.00020 -0.00103 -0.00160 -0.00268 1.91499 A15 1.92644 -0.00003 -0.00281 -0.00294 -0.00571 1.92073 A16 1.91138 -0.00006 0.00090 0.00146 0.00232 1.91370 A17 1.91517 0.00012 -0.00930 -0.00480 -0.01407 1.90110 A18 1.88350 -0.00005 0.00255 0.00224 0.00478 1.88828 A19 1.66265 0.00008 -0.00482 -0.00568 -0.01049 1.65216 A20 1.85277 -0.00006 0.01813 0.00212 0.02025 1.87301 D1 -0.93154 0.00009 -0.00075 0.01529 0.01453 -0.91702 D2 3.12202 -0.00007 0.00267 0.01194 0.01458 3.13660 D3 1.06410 0.00011 0.00578 0.01973 0.02551 1.08961 D4 1.10913 0.00000 -0.00224 0.00644 0.00421 1.11334 D5 -1.12049 -0.00015 0.00118 0.00308 0.00427 -1.11623 D6 3.10477 0.00003 0.00429 0.01087 0.01520 3.11997 D7 0.86996 -0.00041 -0.08318 -0.18335 -0.26651 0.60345 D8 -2.26260 -0.00039 -0.12242 -0.20346 -0.32584 -2.58844 D9 3.06971 -0.00051 -0.08293 -0.17734 -0.26029 2.80942 D10 -0.06285 -0.00049 -0.12217 -0.19745 -0.31962 -0.38246 D11 -1.13887 -0.00051 -0.09055 -0.18959 -0.28017 -1.41904 D12 2.01176 -0.00049 -0.12979 -0.20970 -0.33950 1.67225 D13 -0.96333 0.00004 0.04575 -0.00131 0.04445 -0.91888 D14 -3.06228 0.00010 0.03932 -0.00559 0.03374 -3.02854 D15 1.14578 0.00005 0.03857 -0.00553 0.03303 1.17881 D16 3.11362 -0.00009 0.04323 -0.01309 0.03018 -3.13939 D17 1.01467 -0.00003 0.03680 -0.01737 0.01946 1.03414 D18 -1.06046 -0.00008 0.03605 -0.01732 0.01876 -1.04170 D19 1.07223 -0.00009 0.04754 -0.00373 0.04377 1.11600 D20 -1.02672 -0.00003 0.04111 -0.00801 0.03306 -0.99366 D21 -3.10184 -0.00007 0.04036 -0.00796 0.03236 -3.06949 D22 3.13771 0.00010 0.02663 0.02394 0.05058 -3.09490 D23 0.00510 0.00012 -0.01242 0.00392 -0.00851 -0.00341 D24 -2.67836 -0.00018 0.05980 0.01894 0.07867 -2.59969 D25 -0.57557 -0.00008 0.06494 0.02132 0.08630 -0.48926 D26 1.48888 -0.00010 0.06305 0.02207 0.08514 1.57402 Item Value Threshold Converged? Maximum Force 0.001370 0.002500 YES RMS Force 0.000307 0.001667 YES Maximum Displacement 0.420785 0.010000 NO RMS Displacement 0.130603 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455414 0.000000 3 C 2.485271 1.536212 0.000000 4 O 2.857842 2.421611 1.211077 0.000000 5 C 2.454729 1.527376 2.558654 3.679620 0.000000 6 S 3.032005 2.775412 4.193584 5.180623 1.847782 7 O 3.639726 2.438164 1.371202 2.269209 2.745213 8 H 1.017156 2.027920 2.625298 2.563696 3.335486 9 H 1.018681 2.040984 2.725144 3.042624 2.692015 10 H 2.062127 1.099403 2.111966 2.832796 2.139107 11 H 3.390074 2.155213 2.797213 3.999775 1.090130 12 H 2.772957 2.163169 2.807691 3.860952 1.095196 13 H 4.242338 3.654927 4.875288 5.991993 2.376286 14 H 4.336708 3.260621 1.900299 2.318782 3.703559 6 7 8 9 10 6 S 0.000000 7 O 4.566329 0.000000 8 H 3.955963 3.953858 0.000000 9 H 3.382883 3.755630 1.631323 0.000000 10 H 2.964203 2.938790 2.349216 2.921625 0.000000 11 H 2.440740 2.519198 4.156073 3.698566 2.442457 12 H 2.434429 2.838884 3.686076 2.588243 3.053374 13 H 1.351482 4.889412 5.165570 4.544757 3.764037 14 H 5.528054 0.969378 4.491342 4.388498 3.710418 11 12 13 14 11 H 0.000000 12 H 1.770100 0.000000 13 H 2.414291 2.871571 0.000000 14 H 3.465476 3.706101 5.849522 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.055865 1.653632 0.225935 2 6 0 -0.208323 0.323547 -0.302559 3 6 0 -1.664326 -0.113589 -0.081388 4 8 0 -2.599870 0.654725 -0.115412 5 6 0 0.810984 -0.682064 0.229077 6 16 0 2.529069 -0.074164 -0.075789 7 8 0 -1.817006 -1.464581 0.096667 8 1 0 -0.634241 2.300246 -0.148565 9 1 0 -0.064856 1.655255 1.237437 10 1 0 -0.086197 0.384846 -1.393437 11 1 0 0.669829 -1.644261 -0.263505 12 1 0 0.670705 -0.825327 1.305763 13 1 0 3.060227 -1.309474 -0.211374 14 1 0 -2.766634 -1.638597 0.183945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5473715 1.1643030 0.9566233 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.1373657392 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.916931995 A.U. after 13 cycles Convg = 0.8283D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012620069 RMS 0.002133024 Step number 8 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 7.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00065 0.00280 0.00639 0.00783 0.02725 Eigenvalues --- 0.03974 0.04265 0.04403 0.04933 0.05381 Eigenvalues --- 0.05745 0.06976 0.11244 0.13972 0.15931 Eigenvalues --- 0.16029 0.16695 0.17239 0.18596 0.19943 Eigenvalues --- 0.21456 0.24851 0.25165 0.25721 0.28295 Eigenvalues --- 0.31027 0.34379 0.34550 0.34566 0.35503 Eigenvalues --- 0.37197 0.43978 0.44329 0.61321 0.96979 Eigenvalues --- 1.398801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.01339 -0.55321 0.71890 -0.14546 -0.02265 DIIS coeff's: -0.10863 0.11848 -0.02083 Cosine: 0.991 > 0.490 Length: 0.929 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.08359096 RMS(Int)= 0.00607299 Iteration 2 RMS(Cart)= 0.00829123 RMS(Int)= 0.00006152 Iteration 3 RMS(Cart)= 0.00007344 RMS(Int)= 0.00003728 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003728 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75033 0.00223 0.00098 -0.00738 -0.00640 2.74393 R2 1.92215 0.00108 0.00004 -0.00063 -0.00058 1.92156 R3 1.92503 0.00095 0.00000 -0.00039 -0.00039 1.92464 R4 2.90302 0.00073 0.00100 -0.00516 -0.00415 2.89887 R5 2.88632 0.00174 0.00128 0.00084 0.00213 2.88845 R6 2.07757 0.00011 -0.00012 0.00224 0.00212 2.07969 R7 2.28860 -0.00249 0.00098 -0.00141 -0.00043 2.28817 R8 2.59120 -0.01262 0.00078 0.00936 0.01015 2.60134 R9 3.49180 0.00058 0.00088 -0.00235 -0.00147 3.49034 R10 2.06005 0.00005 0.00009 -0.00091 -0.00082 2.05922 R11 2.06962 0.00015 0.00004 0.00128 0.00132 2.07094 R12 2.55393 0.00012 -0.00011 -0.00027 -0.00038 2.55355 R13 1.83186 0.00635 0.00273 -0.00861 -0.00587 1.82598 A1 1.90087 0.00133 0.00087 -0.00086 0.00001 1.90088 A2 1.91825 -0.00004 0.00016 -0.00333 -0.00317 1.91508 A3 1.85894 -0.00075 0.00025 -0.00622 -0.00596 1.85298 A4 1.96039 -0.00031 -0.00121 0.00826 0.00705 1.96745 A5 1.93282 -0.00000 0.00009 0.00271 0.00283 1.93565 A6 1.86417 0.00018 -0.00030 0.00760 0.00730 1.87147 A7 1.97692 0.00031 0.00064 -0.01344 -0.01280 1.96412 A8 1.83797 -0.00032 0.00022 0.00026 0.00042 1.83838 A9 1.88383 0.00014 0.00051 -0.00482 -0.00433 1.87950 A10 2.15028 0.00246 -0.00160 0.00875 0.00700 2.15727 A11 1.98733 -0.00062 -0.00046 -0.00971 -0.01032 1.97700 A12 2.14443 -0.00180 0.00206 -0.00069 0.00122 2.14566 A13 1.92462 -0.00242 0.00027 0.00652 0.00679 1.93141 A14 1.91499 0.00151 0.00092 -0.00270 -0.00178 1.91321 A15 1.92073 0.00017 -0.00004 -0.00245 -0.00248 1.91825 A16 1.91370 -0.00007 -0.00063 0.00040 -0.00025 1.91345 A17 1.90110 0.00162 -0.00001 -0.00382 -0.00383 1.89727 A18 1.88828 -0.00078 -0.00051 0.00195 0.00142 1.88970 A19 1.65216 0.00219 0.00249 -0.00540 -0.00291 1.64925 A20 1.87301 -0.00386 0.00201 0.00232 0.00433 1.87735 D1 -0.91702 0.00025 -0.00274 0.00690 0.00415 -0.91287 D2 3.13660 0.00008 -0.00275 0.01617 0.01343 -3.13315 D3 1.08961 -0.00020 -0.00325 0.01606 0.01282 1.10243 D4 1.11334 0.00008 -0.00183 -0.00293 -0.00477 1.10857 D5 -1.11623 -0.00009 -0.00183 0.00633 0.00451 -1.11172 D6 3.11997 -0.00037 -0.00233 0.00622 0.00389 3.12386 D7 0.60345 -0.00121 0.01306 -0.18492 -0.17184 0.43162 D8 -2.58844 -0.00025 0.01501 -0.22101 -0.20600 -2.79443 D9 2.80942 -0.00122 0.01272 -0.18542 -0.17269 2.63673 D10 -0.38246 -0.00026 0.01467 -0.22150 -0.20686 -0.58932 D11 -1.41904 -0.00108 0.01387 -0.19829 -0.18442 -1.60346 D12 1.67225 -0.00012 0.01581 -0.23438 -0.21858 1.45368 D13 -0.91888 -0.00084 0.00390 -0.01028 -0.00637 -0.92525 D14 -3.02854 -0.00018 0.00394 -0.01320 -0.00926 -3.03780 D15 1.17881 -0.00025 0.00403 -0.01243 -0.00840 1.17042 D16 -3.13939 -0.00067 0.00493 -0.01292 -0.00797 3.13582 D17 1.03414 -0.00001 0.00497 -0.01583 -0.01085 1.02328 D18 -1.04170 -0.00008 0.00506 -0.01506 -0.01000 -1.05169 D19 1.11600 -0.00054 0.00392 -0.00247 0.00143 1.11743 D20 -0.99366 0.00012 0.00396 -0.00539 -0.00145 -0.99511 D21 -3.06949 0.00004 0.00404 -0.00462 -0.00060 -3.07008 D22 -3.09490 -0.00043 -0.00185 0.03140 0.02951 -3.06539 D23 -0.00341 0.00066 0.00000 -0.00424 -0.00420 -0.00761 D24 -2.59969 -0.00088 -0.01859 0.01304 -0.00556 -2.60525 D25 -0.48926 -0.00059 -0.01768 0.01410 -0.00359 -0.49285 D26 1.57402 -0.00062 -0.01872 0.01444 -0.00426 1.56976 Item Value Threshold Converged? Maximum Force 0.012620 0.002500 NO RMS Force 0.002133 0.001667 NO Maximum Displacement 0.345945 0.010000 NO RMS Displacement 0.085976 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452027 0.000000 3 C 2.486490 1.534014 0.000000 4 O 2.828943 2.423901 1.210847 0.000000 5 C 2.455305 1.528502 2.546923 3.645049 0.000000 6 S 3.047431 2.782094 4.189762 5.170188 1.847007 7 O 3.679908 2.432471 1.376571 2.274567 2.778406 8 H 1.016846 2.024718 2.626753 2.558929 3.335588 9 H 1.018477 2.035678 2.723207 2.954017 2.688100 10 H 2.065450 1.100525 2.111186 2.905014 2.137671 11 H 3.388684 2.154582 2.776470 3.980950 1.089695 12 H 2.768995 2.162875 2.796198 3.776062 1.095894 13 H 4.253084 3.658369 4.860803 5.975065 2.372467 14 H 4.372744 3.255102 1.905630 2.328474 3.722253 6 7 8 9 10 6 S 0.000000 7 O 4.572519 0.000000 8 H 3.975537 3.965551 0.000000 9 H 3.393613 3.859916 1.627273 0.000000 10 H 2.970167 2.832613 2.357773 2.922491 0.000000 11 H 2.439535 2.486800 4.153792 3.691599 2.438935 12 H 2.431199 2.968913 3.679175 2.578617 3.052234 13 H 1.351281 4.872295 5.180299 4.548258 3.768504 14 H 5.529004 0.966269 4.504340 4.481292 3.624406 11 12 13 14 11 H 0.000000 12 H 1.771225 0.000000 13 H 2.410375 2.863466 0.000000 14 H 3.429386 3.802124 5.825380 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.053564 1.679061 0.099090 2 6 0 -0.211282 0.313013 -0.315821 3 6 0 -1.659635 -0.116868 -0.049972 4 8 0 -2.584645 0.660008 0.033516 5 6 0 0.806972 -0.649584 0.294820 6 16 0 2.530014 -0.089394 -0.063998 7 8 0 -1.824680 -1.483179 -0.019925 8 1 0 -0.644125 2.290924 -0.316640 9 1 0 -0.062525 1.760642 1.107635 10 1 0 -0.092723 0.275698 -1.409305 11 1 0 0.654883 -1.649188 -0.111497 12 1 0 0.671596 -0.696068 1.381326 13 1 0 3.045015 -1.338490 -0.086194 14 1 0 -2.769015 -1.660647 0.082121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4957805 1.1686269 0.9550362 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 371.9957604867 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.917396692 A.U. after 13 cycles Convg = 0.6456D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015765310 RMS 0.002730693 Step number 9 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 4.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00061 0.00282 0.00518 0.00752 0.03145 Eigenvalues --- 0.03995 0.04249 0.04458 0.04824 0.05379 Eigenvalues --- 0.05741 0.06908 0.11301 0.13923 0.15830 Eigenvalues --- 0.16016 0.16659 0.17039 0.18460 0.19929 Eigenvalues --- 0.21706 0.24862 0.25159 0.25538 0.28046 Eigenvalues --- 0.30890 0.33609 0.34473 0.34587 0.34693 Eigenvalues --- 0.37098 0.43976 0.44178 0.58149 0.89637 Eigenvalues --- 1.064941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.371 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.95404 -0.95404 Cosine: 0.984 > 0.970 Length: 1.110 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.09517198 RMS(Int)= 0.06584385 Iteration 2 RMS(Cart)= 0.08639840 RMS(Int)= 0.00617949 Iteration 3 RMS(Cart)= 0.00756275 RMS(Int)= 0.00010214 Iteration 4 RMS(Cart)= 0.00004975 RMS(Int)= 0.00009630 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009630 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74393 0.00275 -0.00533 -0.00266 -0.00798 2.73595 R2 1.92156 0.00130 -0.00049 0.00125 0.00076 1.92232 R3 1.92464 0.00114 -0.00032 0.00151 0.00119 1.92583 R4 2.89887 0.00152 -0.00346 -0.00630 -0.00975 2.88911 R5 2.88845 0.00177 0.00177 0.00592 0.00769 2.89614 R6 2.07969 -0.00033 0.00176 0.00030 0.00207 2.08176 R7 2.28817 -0.00330 -0.00036 -0.00071 -0.00107 2.28710 R8 2.60134 -0.01577 0.00844 -0.00638 0.00206 2.60340 R9 3.49034 0.00079 -0.00122 -0.00238 -0.00360 3.48674 R10 2.05922 0.00015 -0.00069 0.00045 -0.00023 2.05899 R11 2.07094 0.00003 0.00110 0.00185 0.00295 2.07389 R12 2.55355 0.00009 -0.00032 -0.00036 -0.00067 2.55288 R13 1.82598 0.00907 -0.00489 0.00224 -0.00264 1.82334 A1 1.90088 0.00165 0.00001 0.00743 0.00744 1.90832 A2 1.91508 0.00012 -0.00264 -0.00303 -0.00567 1.90941 A3 1.85298 -0.00086 -0.00496 -0.01044 -0.01540 1.83757 A4 1.96745 -0.00001 0.00587 0.00833 0.01403 1.98148 A5 1.93565 -0.00041 0.00235 0.00116 0.00360 1.93925 A6 1.87147 0.00018 0.00607 0.01469 0.02064 1.89211 A7 1.96412 0.00045 -0.01065 -0.02465 -0.03535 1.92877 A8 1.83838 -0.00044 0.00035 0.00388 0.00370 1.84209 A9 1.87950 0.00025 -0.00360 -0.00161 -0.00540 1.87411 A10 2.15727 0.00316 0.00582 0.02139 0.02707 2.18434 A11 1.97700 -0.00068 -0.00859 -0.01815 -0.02689 1.95012 A12 2.14566 -0.00231 0.00102 -0.00083 0.00004 2.14570 A13 1.93141 -0.00341 0.00565 -0.00251 0.00314 1.93455 A14 1.91321 0.00168 -0.00148 -0.00276 -0.00425 1.90896 A15 1.91825 0.00033 -0.00207 -0.00095 -0.00302 1.91523 A16 1.91345 0.00030 -0.00021 -0.00007 -0.00028 1.91317 A17 1.89727 0.00203 -0.00318 0.00501 0.00183 1.89910 A18 1.88970 -0.00087 0.00118 0.00144 0.00261 1.89231 A19 1.64925 0.00272 -0.00242 0.00318 0.00076 1.65001 A20 1.87735 -0.00462 0.00361 -0.00807 -0.00447 1.87288 D1 -0.91287 0.00018 0.00345 -0.01161 -0.00829 -0.92115 D2 -3.13315 -0.00007 0.01118 0.01397 0.02522 -3.10793 D3 1.10243 -0.00025 0.01066 0.00661 0.01732 1.11975 D4 1.10857 0.00016 -0.00397 -0.02160 -0.02570 1.08287 D5 -1.11172 -0.00009 0.00375 0.00398 0.00781 -1.10391 D6 3.12386 -0.00027 0.00324 -0.00339 -0.00009 3.12377 D7 0.43162 -0.00154 -0.14297 -0.24457 -0.38746 0.04415 D8 -2.79443 0.00038 -0.17140 -0.21350 -0.38484 3.10391 D9 2.63673 -0.00175 -0.14369 -0.25647 -0.40020 2.23653 D10 -0.58932 0.00017 -0.17211 -0.22541 -0.39758 -0.98690 D11 -1.60346 -0.00148 -0.15344 -0.26886 -0.42230 -2.02576 D12 1.45368 0.00044 -0.18186 -0.23780 -0.41968 1.03399 D13 -0.92525 -0.00070 -0.00530 -0.02372 -0.02895 -0.95421 D14 -3.03780 0.00002 -0.00770 -0.02021 -0.02784 -3.06563 D15 1.17042 -0.00014 -0.00699 -0.01971 -0.02663 1.14378 D16 3.13582 -0.00070 -0.00663 -0.01623 -0.02283 3.11299 D17 1.02328 0.00002 -0.00903 -0.01272 -0.02171 1.00157 D18 -1.05169 -0.00014 -0.00832 -0.01222 -0.02051 -1.07220 D19 1.11743 -0.00057 0.00119 -0.00633 -0.00524 1.11219 D20 -0.99511 0.00015 -0.00121 -0.00282 -0.00412 -0.99923 D21 -3.07008 -0.00001 -0.00050 -0.00232 -0.00292 -3.07300 D22 -3.06539 -0.00113 0.02455 -0.00595 0.01857 -3.04682 D23 -0.00761 0.00109 -0.00350 0.02612 0.02266 0.01505 D24 -2.60525 -0.00082 -0.00462 -0.07325 -0.07788 -2.68312 D25 -0.49285 -0.00072 -0.00299 -0.07836 -0.08134 -0.57419 D26 1.56976 -0.00041 -0.00355 -0.07372 -0.07727 1.49249 Item Value Threshold Converged? Maximum Force 0.015765 0.002500 NO RMS Force 0.002731 0.001667 NO Maximum Displacement 0.865230 0.010000 NO RMS Displacement 0.172872 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.447802 0.000000 3 C 2.490162 1.528854 0.000000 4 O 2.824443 2.435758 1.210282 0.000000 5 C 2.458301 1.532573 2.515573 3.525138 0.000000 6 S 3.074238 2.786638 4.169454 5.113067 1.845102 7 O 3.693708 2.407318 1.377662 2.275081 2.882434 8 H 1.017250 2.026410 2.644729 2.661007 3.341920 9 H 1.019106 2.028535 2.714717 2.804215 2.683027 10 H 2.077764 1.101619 2.110358 3.063260 2.137962 11 H 3.388785 2.154969 2.724683 3.869681 1.089570 12 H 2.759401 2.165415 2.765988 3.536813 1.097453 13 H 4.276867 3.682486 4.841154 5.891501 2.371468 14 H 4.381853 3.232159 1.902596 2.324784 3.783295 6 7 8 9 10 6 S 0.000000 7 O 4.596276 0.000000 8 H 4.007945 3.916675 0.000000 9 H 3.422141 3.983023 1.618629 0.000000 10 H 2.968892 2.612169 2.384750 2.929267 0.000000 11 H 2.437503 2.530541 4.157486 3.679169 2.436131 12 H 2.432002 3.239575 3.668606 2.557973 3.053182 13 H 1.350925 4.929377 5.219006 4.545634 3.815839 14 H 5.537945 0.964871 4.463606 4.577935 3.458460 11 12 13 14 11 H 0.000000 12 H 1.774063 0.000000 13 H 2.432711 2.826813 0.000000 14 H 3.435016 3.994527 5.855950 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.053642 1.696081 -0.153026 2 6 0 -0.212503 0.287303 -0.354625 3 6 0 -1.644460 -0.119336 -0.006004 4 8 0 -2.514446 0.638207 0.360105 5 6 0 0.793301 -0.579513 0.410730 6 16 0 2.524842 -0.129124 -0.040177 7 8 0 -1.870722 -1.455055 -0.256230 8 1 0 -0.646945 2.245103 -0.645519 9 1 0 -0.068619 1.926093 0.832227 10 1 0 -0.093829 0.060670 -1.426127 11 1 0 0.616096 -1.629210 0.178568 12 1 0 0.660061 -0.435868 1.490552 13 1 0 3.031337 -1.347264 0.250681 14 1 0 -2.807763 -1.622046 -0.097979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3921952 1.1684643 0.9671534 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 371.9943043133 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.918392174 A.U. after 15 cycles Convg = 0.3874D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014714814 RMS 0.002663465 Step number 10 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.04D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00283 0.00458 0.00751 0.02963 Eigenvalues --- 0.04055 0.04332 0.04543 0.04787 0.05552 Eigenvalues --- 0.05799 0.06759 0.11312 0.13863 0.15578 Eigenvalues --- 0.16014 0.16514 0.16791 0.18101 0.19929 Eigenvalues --- 0.21621 0.24833 0.24973 0.25676 0.27915 Eigenvalues --- 0.30603 0.32406 0.34510 0.34642 0.34732 Eigenvalues --- 0.37090 0.43954 0.44002 0.54413 0.76514 Eigenvalues --- 1.018471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.01037 -0.01037 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03791667 RMS(Int)= 0.00175652 Iteration 2 RMS(Cart)= 0.00171297 RMS(Int)= 0.00017053 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00017053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73595 0.00289 -0.00008 0.01022 0.01014 2.74609 R2 1.92232 0.00115 0.00001 0.00311 0.00311 1.92544 R3 1.92583 0.00087 0.00001 0.00268 0.00270 1.92853 R4 2.88911 0.00312 -0.00010 0.00006 -0.00004 2.88907 R5 2.89614 0.00115 0.00008 0.00660 0.00668 2.90283 R6 2.08176 -0.00174 0.00002 -0.00484 -0.00482 2.07694 R7 2.28710 -0.00318 -0.00001 0.00050 0.00049 2.28759 R8 2.60340 -0.01471 0.00002 -0.02971 -0.02968 2.57372 R9 3.48674 0.00108 -0.00004 0.00040 0.00036 3.48710 R10 2.05899 0.00064 -0.00000 0.00316 0.00316 2.06215 R11 2.07389 -0.00059 0.00003 -0.00063 -0.00060 2.07328 R12 2.55288 0.00026 -0.00001 0.00123 0.00122 2.55410 R13 1.82334 0.01020 -0.00003 0.01320 0.01317 1.83651 A1 1.90832 0.00109 0.00008 0.00807 0.00814 1.91645 A2 1.90941 0.00026 -0.00006 0.00101 0.00095 1.91036 A3 1.83757 -0.00014 -0.00016 0.00091 0.00073 1.83830 A4 1.98148 -0.00004 0.00015 -0.00883 -0.00881 1.97267 A5 1.93925 -0.00076 0.00004 -0.00318 -0.00330 1.93595 A6 1.89211 -0.00012 0.00021 0.00402 0.00427 1.89638 A7 1.92877 0.00050 -0.00037 -0.01141 -0.01188 1.91690 A8 1.84209 0.00022 0.00004 0.01385 0.01394 1.85603 A9 1.87411 0.00027 -0.00006 0.00784 0.00783 1.88194 A10 2.18434 0.00099 0.00028 0.00767 0.00724 2.19158 A11 1.95012 0.00098 -0.00028 -0.00022 -0.00122 1.94890 A12 2.14570 -0.00178 0.00000 -0.00234 -0.00306 2.14263 A13 1.93455 -0.00384 0.00003 -0.01469 -0.01467 1.91988 A14 1.90896 0.00128 -0.00004 0.00013 0.00003 1.90899 A15 1.91523 0.00058 -0.00003 0.00405 0.00406 1.91929 A16 1.91317 0.00084 -0.00000 -0.00207 -0.00214 1.91103 A17 1.89910 0.00184 0.00002 0.01425 0.01430 1.91340 A18 1.89231 -0.00064 0.00003 -0.00135 -0.00133 1.89098 A19 1.65001 0.00217 0.00001 0.00916 0.00916 1.65917 A20 1.87288 -0.00334 -0.00005 -0.01717 -0.01721 1.85567 D1 -0.92115 -0.00053 -0.00009 -0.04573 -0.04581 -0.96696 D2 -3.10793 -0.00055 0.00026 -0.02095 -0.02070 -3.12864 D3 1.11975 -0.00036 0.00018 -0.03113 -0.03095 1.08880 D4 1.08287 0.00004 -0.00027 -0.03964 -0.03989 1.04298 D5 -1.10391 0.00002 0.00008 -0.01486 -0.01478 -1.11869 D6 3.12377 0.00021 -0.00000 -0.02504 -0.02504 3.09874 D7 0.04415 -0.00110 -0.00402 -0.00290 -0.00702 0.03713 D8 3.10391 0.00139 -0.00399 0.06573 0.06175 -3.11752 D9 2.23653 -0.00175 -0.00415 -0.02313 -0.02729 2.20924 D10 -0.98690 0.00074 -0.00412 0.04550 0.04149 -0.94541 D11 -2.02576 -0.00106 -0.00438 -0.01189 -0.01634 -2.04210 D12 1.03399 0.00142 -0.00435 0.05674 0.05244 1.08644 D13 -0.95421 -0.00024 -0.00030 -0.04081 -0.04108 -0.99529 D14 -3.06563 0.00032 -0.00029 -0.02893 -0.02922 -3.09485 D15 1.14378 -0.00002 -0.00028 -0.02979 -0.03005 1.11374 D16 3.11299 0.00001 -0.00024 -0.01807 -0.01832 3.09468 D17 1.00157 0.00058 -0.00023 -0.00619 -0.00645 0.99512 D18 -1.07220 0.00024 -0.00021 -0.00705 -0.00728 -1.07949 D19 1.11219 -0.00066 -0.00005 -0.03296 -0.03300 1.07919 D20 -0.99923 -0.00009 -0.00004 -0.02108 -0.02113 -1.02037 D21 -3.07300 -0.00043 -0.00003 -0.02194 -0.02197 -3.09497 D22 -3.04682 -0.00208 0.00019 -0.05418 -0.05381 -3.10063 D23 0.01505 0.00049 0.00023 0.01323 0.01328 0.02833 D24 -2.68312 -0.00025 -0.00081 -0.10089 -0.10175 -2.78487 D25 -0.57419 -0.00057 -0.00084 -0.11153 -0.11236 -0.68655 D26 1.49249 0.00023 -0.00080 -0.10597 -0.10674 1.38576 Item Value Threshold Converged? Maximum Force 0.014715 0.002500 NO RMS Force 0.002663 0.001667 NO Maximum Displacement 0.120107 0.010000 NO RMS Displacement 0.037924 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453166 0.000000 3 C 2.487362 1.528832 0.000000 4 O 2.823799 2.440441 1.210542 0.000000 5 C 2.462833 1.536110 2.508047 3.512620 0.000000 6 S 3.082653 2.775574 4.155869 5.104060 1.845295 7 O 3.679047 2.393649 1.361953 2.259383 2.839902 8 H 1.018897 2.037930 2.666377 2.697993 3.352084 9 H 1.020533 2.034964 2.694268 2.770759 2.694721 10 H 2.083596 1.099070 2.119172 3.080244 2.145069 11 H 3.396464 2.159341 2.712374 3.850214 1.091241 12 H 2.752031 2.171252 2.763019 3.519433 1.097134 13 H 4.283962 3.706500 4.857612 5.892295 2.381618 14 H 4.363564 3.220932 1.882376 2.291945 3.736263 6 7 8 9 10 6 S 0.000000 7 O 4.552328 0.000000 8 H 4.004133 3.934589 0.000000 9 H 3.462941 3.938716 1.621526 0.000000 10 H 2.942349 2.636453 2.387483 2.934617 0.000000 11 H 2.437184 2.483216 4.171916 3.685170 2.453841 12 H 2.443168 3.189957 3.674631 2.557121 3.060008 13 H 1.351573 4.932585 5.230490 4.548269 3.868485 14 H 5.494770 0.971839 4.485563 4.515616 3.494431 11 12 13 14 11 H 0.000000 12 H 1.774305 0.000000 13 H 2.480208 2.795007 0.000000 14 H 3.384607 3.927546 5.851659 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.040397 1.707546 -0.120656 2 6 0 -0.208966 0.297429 -0.367795 3 6 0 -1.640876 -0.123637 -0.036642 4 8 0 -2.518801 0.612570 0.354078 5 6 0 0.784854 -0.579657 0.408528 6 16 0 2.514972 -0.129312 -0.048630 7 8 0 -1.835510 -1.454692 -0.249538 8 1 0 -0.634989 2.272573 -0.633246 9 1 0 -0.126972 1.914773 0.864500 10 1 0 -0.067959 0.098018 -1.439387 11 1 0 0.606099 -1.628994 0.168224 12 1 0 0.641374 -0.443234 1.487650 13 1 0 3.055791 -1.296069 0.367236 14 1 0 -2.771258 -1.628728 -0.053181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3885243 1.1786968 0.9740024 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.6927977738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.918967422 A.U. after 12 cycles Convg = 0.4752D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004221161 RMS 0.001159221 Step number 11 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.70D-01 RLast= 2.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00140 0.00282 0.00576 0.00725 0.03275 Eigenvalues --- 0.03938 0.04439 0.04799 0.04894 0.05488 Eigenvalues --- 0.05786 0.06735 0.11196 0.13835 0.15782 Eigenvalues --- 0.16014 0.16434 0.16720 0.17996 0.19781 Eigenvalues --- 0.21427 0.23499 0.24914 0.25784 0.28369 Eigenvalues --- 0.30213 0.34184 0.34559 0.34631 0.34695 Eigenvalues --- 0.36498 0.43957 0.44028 0.49403 0.67910 Eigenvalues --- 1.010911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.88556 0.23472 -0.12028 Cosine: 0.986 > 0.840 Length: 1.018 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.06374143 RMS(Int)= 0.00297427 Iteration 2 RMS(Cart)= 0.00338717 RMS(Int)= 0.00002928 Iteration 3 RMS(Cart)= 0.00000974 RMS(Int)= 0.00002845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002845 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74609 -0.00048 -0.00212 0.00084 -0.00128 2.74481 R2 1.92544 -0.00045 -0.00026 0.00016 -0.00011 1.92533 R3 1.92853 -0.00071 -0.00017 -0.00043 -0.00060 1.92793 R4 2.88907 0.00422 -0.00117 0.00999 0.00883 2.89790 R5 2.90283 -0.00004 0.00016 0.00306 0.00322 2.90604 R6 2.07694 -0.00060 0.00080 -0.00381 -0.00301 2.07394 R7 2.28759 -0.00141 -0.00018 -0.00187 -0.00205 2.28554 R8 2.57372 -0.00319 0.00365 -0.00989 -0.00624 2.56748 R9 3.48710 0.00048 -0.00047 0.00235 0.00188 3.48898 R10 2.06215 -0.00048 -0.00039 -0.00009 -0.00048 2.06167 R11 2.07328 -0.00054 0.00042 -0.00191 -0.00149 2.07180 R12 2.55410 0.00013 -0.00022 0.00133 0.00111 2.55521 R13 1.83651 0.00415 -0.00182 0.00870 0.00688 1.84339 A1 1.91645 -0.00055 -0.00004 0.00142 0.00139 1.91784 A2 1.91036 -0.00032 -0.00079 -0.00087 -0.00166 1.90870 A3 1.83830 0.00045 -0.00194 0.00360 0.00168 1.83998 A4 1.97267 0.00056 0.00270 0.00582 0.00847 1.98114 A5 1.93595 -0.00101 0.00081 -0.00699 -0.00621 1.92974 A6 1.89638 -0.00059 0.00199 -0.01027 -0.00838 1.88800 A7 1.91690 0.00108 -0.00289 0.00252 -0.00034 1.91656 A8 1.85603 -0.00005 -0.00115 0.01121 0.01003 1.86606 A9 1.88194 0.00000 -0.00155 -0.00209 -0.00368 1.87825 A10 2.19158 -0.00210 0.00243 -0.00389 -0.00141 2.19017 A11 1.94890 0.00324 -0.00309 0.00865 0.00561 1.95451 A12 2.14263 -0.00114 0.00036 -0.00453 -0.00413 2.13851 A13 1.91988 -0.00149 0.00206 -0.01221 -0.01016 1.90972 A14 1.90899 0.00035 -0.00051 0.00325 0.00274 1.91173 A15 1.91929 0.00020 -0.00083 -0.00023 -0.00108 1.91821 A16 1.91103 0.00071 0.00021 0.00368 0.00390 1.91493 A17 1.91340 0.00031 -0.00142 0.00358 0.00213 1.91553 A18 1.89098 -0.00005 0.00047 0.00220 0.00266 1.89365 A19 1.65917 0.00032 -0.00096 0.00442 0.00347 1.66264 A20 1.85567 0.00030 0.00143 -0.00340 -0.00196 1.85370 D1 -0.96696 0.00025 0.00425 -0.03785 -0.03362 -1.00058 D2 -3.12864 -0.00082 0.00540 -0.04014 -0.03469 3.11986 D3 1.08880 0.00014 0.00563 -0.02714 -0.02155 1.06725 D4 1.04298 0.00031 0.00147 -0.03322 -0.03176 1.01122 D5 -1.11869 -0.00076 0.00263 -0.03551 -0.03284 -1.15153 D6 3.09874 0.00019 0.00285 -0.02251 -0.01969 3.07904 D7 0.03713 -0.00017 -0.04580 -0.09893 -0.14472 -0.10759 D8 -3.11752 -0.00068 -0.05336 -0.07900 -0.13232 3.03335 D9 2.20924 -0.00026 -0.04501 -0.10191 -0.14692 2.06231 D10 -0.94541 -0.00076 -0.05257 -0.08198 -0.13452 -1.07994 D11 -2.04210 0.00026 -0.04893 -0.09694 -0.14592 -2.18802 D12 1.08644 -0.00024 -0.05648 -0.07701 -0.13352 0.95292 D13 -0.99529 0.00112 0.00122 0.05000 0.05122 -0.94406 D14 -3.09485 0.00095 -0.00000 0.05100 0.05101 -3.04384 D15 1.11374 0.00068 0.00024 0.04648 0.04673 1.16047 D16 3.09468 0.00033 -0.00065 0.04568 0.04502 3.13969 D17 0.99512 0.00016 -0.00187 0.04668 0.04480 1.03992 D18 -1.07949 -0.00011 -0.00163 0.04215 0.04052 -1.03896 D19 1.07919 -0.00018 0.00315 0.03220 0.03533 1.11453 D20 -1.02037 -0.00035 0.00192 0.03320 0.03512 -0.98525 D21 -3.09497 -0.00062 0.00216 0.02867 0.03084 -3.06413 D22 -3.10063 -0.00015 0.00839 -0.02615 -0.01771 -3.11834 D23 0.02833 -0.00065 0.00121 -0.00687 -0.00572 0.02262 D24 -2.78487 0.00027 0.00228 0.04773 0.05001 -2.73486 D25 -0.68655 0.00022 0.00307 0.04645 0.04951 -0.63704 D26 1.38576 0.00078 0.00292 0.05348 0.05641 1.44216 Item Value Threshold Converged? Maximum Force 0.004221 0.002500 NO RMS Force 0.001159 0.001667 YES Maximum Displacement 0.301385 0.010000 NO RMS Displacement 0.063993 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452490 0.000000 3 C 2.497692 1.533502 0.000000 4 O 2.839042 2.442911 1.209456 0.000000 5 C 2.458438 1.537813 2.512963 3.465248 0.000000 6 S 3.031409 2.767960 4.156219 5.055066 1.846289 7 O 3.683772 2.399485 1.358650 2.252966 2.921067 8 H 1.018841 2.038239 2.693057 2.783293 3.349822 9 H 1.020217 2.032996 2.690474 2.722671 2.702656 10 H 2.075723 1.097479 2.129684 3.130034 2.142630 11 H 3.392872 2.162659 2.739401 3.834819 1.090989 12 H 2.767022 2.171379 2.746742 3.416571 1.096347 13 H 4.250231 3.696168 4.865957 5.849337 2.386426 14 H 4.369896 3.228761 1.880801 2.282900 3.794833 6 7 8 9 10 6 S 0.000000 7 O 4.623587 0.000000 8 H 3.947554 3.916082 0.000000 9 H 3.420122 3.967430 1.622266 0.000000 10 H 2.947939 2.594934 2.372007 2.926926 0.000000 11 H 2.440940 2.600377 4.171721 3.700980 2.440624 12 H 2.445176 3.276800 3.693706 2.587649 3.055966 13 H 1.352160 5.026341 5.186556 4.544485 3.842305 14 H 5.552235 0.975477 4.481844 4.531482 3.478910 11 12 13 14 11 H 0.000000 12 H 1.775165 0.000000 13 H 2.472345 2.828529 0.000000 14 H 3.481779 3.978734 5.933967 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.093493 1.677557 -0.206687 2 6 0 -0.203242 0.266916 -0.384919 3 6 0 -1.645706 -0.105495 -0.021273 4 8 0 -2.458669 0.638630 0.476878 5 6 0 0.778007 -0.597923 0.423828 6 16 0 2.510341 -0.143186 -0.024520 7 8 0 -1.929262 -1.398881 -0.325701 8 1 0 -0.549049 2.239771 -0.762647 9 1 0 -0.084736 1.940810 0.762733 10 1 0 -0.067335 0.019860 -1.445558 11 1 0 0.604650 -1.651732 0.200911 12 1 0 0.619019 -0.438635 1.496827 13 1 0 3.050340 -1.323633 0.354008 14 1 0 -2.863700 -1.537336 -0.082365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4073771 1.1688293 0.9795134 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.6102587500 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.919313050 A.U. after 12 cycles Convg = 0.7378D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001591969 RMS 0.000456452 Step number 12 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 3.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00291 0.00528 0.00681 0.03378 Eigenvalues --- 0.03711 0.04442 0.04805 0.04977 0.05607 Eigenvalues --- 0.05814 0.06683 0.11174 0.13802 0.15840 Eigenvalues --- 0.16021 0.16634 0.17000 0.17965 0.19678 Eigenvalues --- 0.21860 0.22649 0.24913 0.25613 0.28540 Eigenvalues --- 0.32172 0.34160 0.34511 0.34598 0.34754 Eigenvalues --- 0.36608 0.43996 0.44166 0.47797 0.67746 Eigenvalues --- 1.029871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.120 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.20956 -0.09172 -0.19355 0.31385 -0.23813 Cosine: 0.877 > 0.500 Length: 1.149 GDIIS step was calculated using 5 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03348117 RMS(Int)= 0.00087894 Iteration 2 RMS(Cart)= 0.00090613 RMS(Int)= 0.00002459 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74481 -0.00004 0.00001 0.00045 0.00046 2.74527 R2 1.92533 -0.00039 0.00015 -0.00066 -0.00052 1.92481 R3 1.92793 -0.00019 0.00001 -0.00020 -0.00019 1.92774 R4 2.89790 0.00035 0.00159 0.00064 0.00223 2.90013 R5 2.90604 -0.00038 0.00139 -0.00003 0.00136 2.90740 R6 2.07394 -0.00012 -0.00085 -0.00051 -0.00136 2.07258 R7 2.28554 0.00146 -0.00039 0.00147 0.00107 2.28661 R8 2.56748 -0.00134 -0.00255 -0.00543 -0.00798 2.55950 R9 3.48898 0.00013 0.00036 0.00033 0.00069 3.48967 R10 2.06167 0.00010 0.00009 0.00027 0.00036 2.06203 R11 2.07180 -0.00012 -0.00029 -0.00032 -0.00061 2.07119 R12 2.55521 0.00001 0.00034 0.00009 0.00043 2.55564 R13 1.84339 0.00071 0.00179 0.00149 0.00328 1.84667 A1 1.91784 -0.00019 0.00069 0.00070 0.00139 1.91923 A2 1.90870 0.00014 -0.00056 0.00120 0.00064 1.90934 A3 1.83998 0.00014 0.00018 0.00118 0.00136 1.84134 A4 1.98114 -0.00027 0.00135 -0.00262 -0.00131 1.97982 A5 1.92974 0.00033 -0.00129 0.00020 -0.00109 1.92866 A6 1.88800 0.00005 -0.00108 0.00333 0.00221 1.89022 A7 1.91656 -0.00033 -0.00184 -0.00423 -0.00609 1.91047 A8 1.86606 0.00027 0.00356 0.00289 0.00637 1.87243 A9 1.87825 -0.00004 -0.00047 0.00087 0.00038 1.87863 A10 2.19017 -0.00159 0.00017 -0.00514 -0.00491 2.18526 A11 1.95451 -0.00000 0.00061 0.00006 0.00072 1.95523 A12 2.13851 0.00159 -0.00094 0.00507 0.00418 2.14269 A13 1.90972 0.00001 -0.00248 -0.00124 -0.00372 1.90601 A14 1.91173 0.00000 0.00048 0.00149 0.00197 1.91370 A15 1.91821 0.00015 -0.00011 0.00105 0.00094 1.91915 A16 1.91493 0.00006 0.00053 0.00048 0.00101 1.91593 A17 1.91553 -0.00017 0.00108 -0.00086 0.00022 1.91575 A18 1.89365 -0.00006 0.00054 -0.00090 -0.00036 1.89328 A19 1.66264 -0.00054 0.00106 -0.00181 -0.00076 1.66188 A20 1.85370 0.00033 -0.00107 0.00072 -0.00035 1.85335 D1 -1.00058 -0.00047 -0.01083 -0.03963 -0.05048 -1.05105 D2 3.11986 -0.00010 -0.00842 -0.03224 -0.04065 3.07921 D3 1.06725 -0.00027 -0.00642 -0.03539 -0.04181 1.02544 D4 1.01122 -0.00033 -0.01055 -0.03714 -0.04770 0.96352 D5 -1.15153 0.00005 -0.00814 -0.02975 -0.03787 -1.18940 D6 3.07904 -0.00013 -0.00614 -0.03289 -0.03903 3.04001 D7 -0.10759 0.00019 -0.04274 -0.02174 -0.06444 -0.17203 D8 3.03335 -0.00014 -0.04037 -0.02636 -0.06673 2.96661 D9 2.06231 0.00018 -0.04483 -0.02668 -0.07148 1.99084 D10 -1.07994 -0.00015 -0.04246 -0.03129 -0.07377 -1.15371 D11 -2.18802 0.00011 -0.04444 -0.02625 -0.07069 -2.25871 D12 0.95292 -0.00022 -0.04207 -0.03086 -0.07298 0.87994 D13 -0.94406 -0.00014 0.00657 -0.01454 -0.00796 -0.95202 D14 -3.04384 -0.00022 0.00715 -0.01528 -0.00811 -3.05194 D15 1.16047 -0.00025 0.00627 -0.01572 -0.00944 1.15103 D16 3.13969 0.00021 0.00711 -0.00823 -0.00113 3.13857 D17 1.03992 0.00013 0.00769 -0.00897 -0.00127 1.03865 D18 -1.03896 0.00010 0.00681 -0.00941 -0.00260 -1.04157 D19 1.11453 0.00009 0.00425 -0.00991 -0.00567 1.10885 D20 -0.98525 0.00001 0.00484 -0.01064 -0.00582 -0.99107 D21 -3.06413 -0.00002 0.00395 -0.01109 -0.00715 -3.07128 D22 -3.11834 -0.00031 -0.00443 -0.01071 -0.01522 -3.13356 D23 0.02262 -0.00063 -0.00235 -0.01517 -0.01745 0.00517 D24 -2.73486 0.00016 0.00306 0.03390 0.03696 -2.69790 D25 -0.63704 0.00021 0.00244 0.03526 0.03769 -0.59935 D26 1.44216 0.00007 0.00408 0.03392 0.03800 1.48016 Item Value Threshold Converged? Maximum Force 0.001592 0.002500 YES RMS Force 0.000456 0.001667 YES Maximum Displacement 0.153958 0.010000 NO RMS Displacement 0.033453 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452735 0.000000 3 C 2.497817 1.534682 0.000000 4 O 2.837923 2.441433 1.210024 0.000000 5 C 2.458312 1.538532 2.509127 3.433074 0.000000 6 S 3.031209 2.765228 4.152481 5.031170 1.846653 7 O 3.676360 2.397672 1.354427 2.252255 2.955402 8 H 1.018568 2.039201 2.715233 2.839495 3.349610 9 H 1.020115 2.033576 2.670468 2.670720 2.720517 10 H 2.077010 1.096760 2.134997 3.151659 2.143016 11 H 3.394361 2.164872 2.735237 3.804512 1.091180 12 H 2.762957 2.172455 2.743284 3.365150 1.096025 13 H 4.250961 3.686299 4.855366 5.817577 2.386082 14 H 4.364787 3.228871 1.878155 2.283156 3.813740 6 7 8 9 10 6 S 0.000000 7 O 4.642637 0.000000 8 H 3.930486 3.903808 0.000000 9 H 3.453158 3.960695 1.622808 0.000000 10 H 2.941251 2.570433 2.359491 2.926750 0.000000 11 H 2.442186 2.642579 4.173134 3.713660 2.445233 12 H 2.445451 3.331549 3.700155 2.603363 3.056445 13 H 1.352388 5.044958 5.169675 4.586924 3.816582 14 H 5.563696 0.977214 4.484618 4.514952 3.469560 11 12 13 14 11 H 0.000000 12 H 1.774824 0.000000 13 H 2.460606 2.846612 0.000000 14 H 3.504250 4.011457 5.942629 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.096010 1.671571 -0.240831 2 6 0 -0.200800 0.257374 -0.390457 3 6 0 -1.643271 -0.106744 -0.013701 4 8 0 -2.430327 0.633967 0.530402 5 6 0 0.776164 -0.589495 0.443469 6 16 0 2.508985 -0.149583 -0.019062 7 8 0 -1.955042 -1.376902 -0.365792 8 1 0 -0.516484 2.220895 -0.841310 9 1 0 -0.121757 1.964518 0.711741 10 1 0 -0.060646 -0.014390 -1.443730 11 1 0 0.600213 -1.648974 0.250545 12 1 0 0.618114 -0.399952 1.511347 13 1 0 3.039363 -1.338984 0.345598 14 1 0 -2.884237 -1.514108 -0.096129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3942798 1.1663605 0.9842298 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.6504246974 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.919399845 A.U. after 12 cycles Convg = 0.3955D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001245060 RMS 0.000360814 Step number 13 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 2.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00095 0.00287 0.00427 0.00638 0.03481 Eigenvalues --- 0.03709 0.04429 0.04872 0.04985 0.05647 Eigenvalues --- 0.05863 0.06656 0.11147 0.13780 0.15640 Eigenvalues --- 0.16014 0.16546 0.16869 0.17921 0.20166 Eigenvalues --- 0.21500 0.24838 0.25173 0.26019 0.28549 Eigenvalues --- 0.31243 0.34379 0.34498 0.34694 0.35006 Eigenvalues --- 0.36901 0.43999 0.44071 0.53146 0.72711 Eigenvalues --- 1.032131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.404 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.56845 -0.70756 0.07165 0.04739 -0.42248 DIIS coeff's: 0.55896 -0.60742 0.55329 -0.04124 -0.02106 Cosine: 0.632 > 0.500 Length: 2.090 GDIIS step was calculated using 10 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02524846 RMS(Int)= 0.00057490 Iteration 2 RMS(Cart)= 0.00062234 RMS(Int)= 0.00006843 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00006843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74527 -0.00036 0.00209 -0.00150 0.00059 2.74586 R2 1.92481 -0.00027 -0.00032 -0.00050 -0.00083 1.92399 R3 1.92774 -0.00016 -0.00017 -0.00041 -0.00058 1.92716 R4 2.90013 -0.00002 0.00255 0.00074 0.00329 2.90342 R5 2.90740 -0.00045 -0.00051 -0.00170 -0.00222 2.90519 R6 2.07258 -0.00013 -0.00080 -0.00063 -0.00143 2.07114 R7 2.28661 0.00125 0.00064 0.00109 0.00174 2.28835 R8 2.55950 0.00122 -0.00398 -0.00037 -0.00435 2.55514 R9 3.48967 0.00019 0.00124 0.00071 0.00196 3.49162 R10 2.06203 0.00015 0.00025 0.00043 0.00068 2.06271 R11 2.07119 -0.00000 -0.00067 -0.00002 -0.00070 2.07049 R12 2.55564 -0.00011 0.00011 -0.00037 -0.00026 2.55538 R13 1.84667 -0.00071 0.00251 -0.00086 0.00165 1.84832 A1 1.91923 -0.00018 0.00034 -0.00182 -0.00148 1.91775 A2 1.90934 -0.00017 0.00192 -0.00285 -0.00093 1.90841 A3 1.84134 0.00022 0.00313 0.00163 0.00475 1.84610 A4 1.97982 -0.00011 -0.00419 -0.00059 -0.00461 1.97522 A5 1.92866 0.00008 -0.00029 -0.00207 -0.00239 1.92627 A6 1.89022 0.00009 -0.00143 0.00111 -0.00019 1.89003 A7 1.91047 -0.00022 0.00354 -0.00294 0.00057 1.91104 A8 1.87243 0.00014 0.00037 0.00396 0.00455 1.87698 A9 1.87863 0.00003 0.00180 0.00087 0.00263 1.88126 A10 2.18526 -0.00067 -0.00604 -0.00195 -0.00819 2.17707 A11 1.95523 -0.00006 0.00426 0.00112 0.00518 1.96041 A12 2.14269 0.00072 0.00229 0.00086 0.00295 2.14565 A13 1.90601 0.00089 -0.00193 0.00375 0.00182 1.90783 A14 1.91370 -0.00017 0.00208 -0.00008 0.00200 1.91570 A15 1.91915 -0.00021 0.00124 -0.00211 -0.00086 1.91828 A16 1.91593 -0.00027 0.00011 -0.00070 -0.00060 1.91533 A17 1.91575 -0.00038 -0.00022 -0.00156 -0.00177 1.91399 A18 1.89328 0.00013 -0.00127 0.00065 -0.00061 1.89267 A19 1.66188 -0.00010 0.00062 0.00007 0.00069 1.66257 A20 1.85335 0.00075 -0.00002 0.00359 0.00357 1.85692 D1 -1.05105 -0.00039 -0.02160 -0.03598 -0.05751 -1.10856 D2 3.07921 -0.00008 -0.02293 -0.03010 -0.05308 3.02613 D3 1.02544 -0.00022 -0.02413 -0.03063 -0.05479 0.97065 D4 0.96352 -0.00032 -0.01655 -0.03667 -0.05315 0.91038 D5 -1.18940 -0.00002 -0.01788 -0.03079 -0.04872 -1.23812 D6 3.04001 -0.00015 -0.01908 -0.03132 -0.05043 2.98959 D7 -0.17203 0.00005 0.05142 -0.02211 0.02924 -0.14279 D8 2.96661 0.00027 0.05827 -0.01415 0.04405 3.01067 D9 1.99084 -0.00009 0.05077 -0.02747 0.02327 2.01410 D10 -1.15371 0.00013 0.05761 -0.01951 0.03808 -1.11562 D11 -2.25871 -0.00009 0.05492 -0.02580 0.02920 -2.22950 D12 0.87994 0.00013 0.06177 -0.01784 0.04402 0.92396 D13 -0.95202 -0.00009 -0.00256 0.00151 -0.00110 -0.95312 D14 -3.05194 -0.00020 -0.00277 0.00011 -0.00272 -3.05466 D15 1.15103 -0.00013 -0.00325 0.00065 -0.00266 1.14836 D16 3.13857 0.00015 0.00021 0.00582 0.00605 -3.13857 D17 1.03865 0.00004 0.00000 0.00442 0.00443 1.04307 D18 -1.04157 0.00011 -0.00048 0.00495 0.00448 -1.03709 D19 1.10885 0.00008 -0.00336 0.00220 -0.00111 1.10774 D20 -0.99107 -0.00003 -0.00357 0.00080 -0.00273 -0.99380 D21 -3.07128 0.00005 -0.00405 0.00133 -0.00268 -3.07396 D22 -3.13356 -0.00039 -0.01468 -0.01098 -0.02563 3.12399 D23 0.00517 -0.00018 -0.00787 -0.00325 -0.01115 -0.00598 D24 -2.69790 -0.00000 0.02714 -0.00271 0.02443 -2.67347 D25 -0.59935 0.00017 0.02855 -0.00091 0.02764 -0.57170 D26 1.48016 -0.00006 0.02694 -0.00149 0.02545 1.50561 Item Value Threshold Converged? Maximum Force 0.001245 0.002500 YES RMS Force 0.000361 0.001667 YES Maximum Displacement 0.095991 0.010000 NO RMS Displacement 0.025228 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453046 0.000000 3 C 2.495769 1.536425 0.000000 4 O 2.823643 2.438701 1.210943 0.000000 5 C 2.455550 1.537360 2.510095 3.439827 0.000000 6 S 3.031342 2.766967 4.155818 5.033678 1.847688 7 O 3.679077 2.401455 1.352123 2.252797 2.939414 8 H 1.018130 2.038142 2.735677 2.856406 3.344305 9 H 1.019809 2.032987 2.644139 2.624031 2.739910 10 H 2.076573 1.096002 2.139385 3.145251 2.143412 11 H 3.393711 2.165562 2.739849 3.817800 1.091538 12 H 2.757554 2.170517 2.740941 3.374858 1.095656 13 H 4.250763 3.681800 4.854725 5.825208 2.387571 14 H 4.367881 3.234065 1.879203 2.287912 3.796857 6 7 8 9 10 6 S 0.000000 7 O 4.639678 0.000000 8 H 3.908954 3.931106 0.000000 9 H 3.489315 3.933422 1.625143 0.000000 10 H 2.944535 2.597532 2.338285 2.923321 0.000000 11 H 2.442910 2.627816 4.169663 3.728034 2.449065 12 H 2.444755 3.299454 3.704965 2.623049 3.055651 13 H 1.352251 5.026895 5.148087 4.628595 3.805729 14 H 5.558393 0.978087 4.522511 4.479528 3.498114 11 12 13 14 11 H 0.000000 12 H 1.774423 0.000000 13 H 2.453332 2.858975 0.000000 14 H 3.489552 3.975029 5.922918 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.092595 1.672432 -0.217018 2 6 0 -0.200373 0.260278 -0.394032 3 6 0 -1.645279 -0.108412 -0.024007 4 8 0 -2.434079 0.640995 0.507564 5 6 0 0.774742 -0.595901 0.430336 6 16 0 2.510369 -0.144844 -0.014746 7 8 0 -1.947842 -1.386250 -0.346220 8 1 0 -0.482974 2.227110 -0.847606 9 1 0 -0.174554 1.957352 0.725035 10 1 0 -0.055578 0.008795 -1.450920 11 1 0 0.603784 -1.653685 0.222198 12 1 0 0.611369 -0.422259 1.499738 13 1 0 3.036798 -1.349173 0.303134 14 1 0 -2.872104 -1.531413 -0.061049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983467 1.1687636 0.9827517 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.7095677225 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.919439746 A.U. after 12 cycles Convg = 0.3873D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002120002 RMS 0.000411331 Step number 14 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.07D+00 RLast= 1.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00262 0.00358 0.00601 0.03733 Eigenvalues --- 0.03915 0.04454 0.04832 0.04963 0.05648 Eigenvalues --- 0.05809 0.06650 0.11147 0.13796 0.15789 Eigenvalues --- 0.16078 0.16404 0.16866 0.17924 0.20159 Eigenvalues --- 0.21476 0.24903 0.25386 0.27354 0.29063 Eigenvalues --- 0.30636 0.34389 0.34644 0.34708 0.35172 Eigenvalues --- 0.36885 0.43920 0.44008 0.54436 0.73260 Eigenvalues --- 1.008221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.285 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.16166 0.08387 -0.40671 -0.01533 0.37345 DIIS coeff's: -0.49631 0.29937 Cosine: 0.555 > 0.500 Length: 1.326 GDIIS step was calculated using 7 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01522186 RMS(Int)= 0.00019025 Iteration 2 RMS(Cart)= 0.00019101 RMS(Int)= 0.00003931 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003931 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74586 -0.00027 -0.00103 0.00006 -0.00098 2.74488 R2 1.92399 -0.00009 -0.00047 0.00013 -0.00034 1.92365 R3 1.92716 -0.00009 -0.00017 -0.00009 -0.00026 1.92690 R4 2.90342 -0.00044 -0.00101 0.00145 0.00044 2.90386 R5 2.90519 0.00019 -0.00084 0.00107 0.00023 2.90541 R6 2.07114 0.00033 0.00054 -0.00043 0.00011 2.07125 R7 2.28835 0.00009 0.00071 -0.00073 -0.00002 2.28833 R8 2.55514 0.00212 0.00095 0.00194 0.00289 2.55803 R9 3.49162 -0.00024 -0.00015 0.00030 0.00015 3.49177 R10 2.06271 -0.00010 -0.00008 0.00021 0.00013 2.06284 R11 2.07049 0.00021 0.00027 0.00012 0.00039 2.07087 R12 2.55538 -0.00005 -0.00035 0.00004 -0.00031 2.55508 R13 1.84832 -0.00149 -0.00112 0.00035 -0.00077 1.84754 A1 1.91775 0.00028 -0.00010 0.00242 0.00233 1.92008 A2 1.90841 -0.00002 -0.00006 -0.00012 -0.00017 1.90824 A3 1.84610 -0.00023 -0.00054 -0.00028 -0.00081 1.84528 A4 1.97522 0.00015 -0.00023 0.00072 0.00045 1.97567 A5 1.92627 0.00031 0.00079 0.00005 0.00080 1.92707 A6 1.89003 -0.00005 0.00299 -0.00071 0.00227 1.89229 A7 1.91104 -0.00042 -0.00238 -0.00252 -0.00488 1.90616 A8 1.87698 0.00002 -0.00117 0.00253 0.00142 1.87840 A9 1.88126 -0.00001 -0.00004 0.00000 0.00004 1.88130 A10 2.17707 0.00079 -0.00035 0.00299 0.00260 2.17967 A11 1.96041 -0.00073 -0.00188 -0.00153 -0.00345 1.95696 A12 2.14565 -0.00005 0.00235 -0.00145 0.00087 2.14651 A13 1.90783 0.00046 0.00219 -0.00048 0.00171 1.90954 A14 1.91570 -0.00003 0.00005 0.00107 0.00112 1.91682 A15 1.91828 -0.00008 -0.00030 -0.00027 -0.00057 1.91771 A16 1.91533 -0.00018 -0.00008 -0.00042 -0.00051 1.91482 A17 1.91399 -0.00024 -0.00159 -0.00075 -0.00234 1.91165 A18 1.89267 0.00007 -0.00029 0.00086 0.00057 1.89323 A19 1.66257 -0.00026 -0.00123 0.00039 -0.00084 1.66173 A20 1.85692 0.00025 0.00167 -0.00056 0.00111 1.85803 D1 -1.10856 -0.00013 -0.01106 -0.02512 -0.03618 -1.14474 D2 3.02613 0.00008 -0.00837 -0.02238 -0.03074 2.99539 D3 0.97065 -0.00005 -0.01061 -0.02199 -0.03259 0.93806 D4 0.91038 -0.00026 -0.01177 -0.02416 -0.03594 0.87443 D5 -1.23812 -0.00004 -0.00909 -0.02142 -0.03050 -1.26863 D6 2.98959 -0.00017 -0.01132 -0.02103 -0.03235 2.95723 D7 -0.14279 0.00009 -0.01139 -0.00569 -0.01715 -0.15994 D8 3.01067 -0.00032 -0.01296 -0.00649 -0.01941 2.99126 D9 2.01410 0.00028 -0.01241 -0.00701 -0.01943 1.99467 D10 -1.11562 -0.00014 -0.01397 -0.00781 -0.02170 -1.13732 D11 -2.22950 0.00005 -0.01419 -0.00694 -0.02120 -2.25071 D12 0.92396 -0.00036 -0.01575 -0.00774 -0.02347 0.90049 D13 -0.95312 0.00001 -0.00693 0.00016 -0.00676 -0.95988 D14 -3.05466 -0.00003 -0.00821 0.00031 -0.00789 -3.06256 D15 1.14836 -0.00005 -0.00771 -0.00123 -0.00893 1.13943 D16 -3.13857 -0.00010 -0.00543 0.00098 -0.00446 3.14015 D17 1.04307 -0.00013 -0.00671 0.00114 -0.00559 1.03748 D18 -1.03709 -0.00015 -0.00621 -0.00041 -0.00663 -1.04372 D19 1.10774 0.00011 -0.00290 -0.00067 -0.00356 1.10418 D20 -0.99380 0.00008 -0.00418 -0.00052 -0.00469 -0.99849 D21 -3.07396 0.00006 -0.00368 -0.00206 -0.00572 -3.07969 D22 3.12399 0.00037 -0.00071 -0.00120 -0.00175 3.12225 D23 -0.00598 -0.00004 -0.00179 -0.00202 -0.00397 -0.00995 D24 -2.67347 -0.00004 0.00925 0.00229 0.01155 -2.66192 D25 -0.57170 0.00009 0.01063 0.00305 0.01367 -0.55803 D26 1.50561 -0.00008 0.00925 0.00338 0.01264 1.51824 Item Value Threshold Converged? Maximum Force 0.002120 0.002500 YES RMS Force 0.000411 0.001667 YES Maximum Displacement 0.057878 0.010000 NO RMS Displacement 0.015207 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452530 0.000000 3 C 2.495912 1.536658 0.000000 4 O 2.828159 2.440532 1.210930 0.000000 5 C 2.455912 1.537479 2.506047 3.429624 0.000000 6 S 3.038780 2.768779 4.154672 5.031147 1.847766 7 O 3.677343 2.400125 1.353653 2.254680 2.943832 8 H 1.017950 2.039141 2.753707 2.894955 3.343714 9 H 1.019672 2.032313 2.629699 2.600721 2.754784 10 H 2.077818 1.096059 2.140695 3.153078 2.143585 11 H 3.394678 2.166539 2.733073 3.803288 1.091607 12 H 2.753626 2.170356 2.738487 3.359632 1.095860 13 H 4.256029 3.679395 4.847212 5.814726 2.386658 14 H 4.368489 3.233551 1.880985 2.291258 3.796803 6 7 8 9 10 6 S 0.000000 7 O 4.638858 0.000000 8 H 3.902646 3.936822 0.000000 9 H 3.520926 3.926225 1.624392 0.000000 10 H 2.944833 2.587035 2.330345 2.922127 0.000000 11 H 2.442629 2.629679 4.170077 3.737761 2.451967 12 H 2.443141 3.314811 3.707661 2.636086 3.055831 13 H 1.352089 5.020055 5.140504 4.659895 3.798870 14 H 5.555547 0.977678 4.537367 4.469988 3.491212 11 12 13 14 11 H 0.000000 12 H 1.775007 0.000000 13 H 2.447676 2.862637 0.000000 14 H 3.483704 3.984890 5.911954 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.089258 1.675471 -0.225794 2 6 0 -0.200514 0.262306 -0.395625 3 6 0 -1.643723 -0.108980 -0.020640 4 8 0 -2.430319 0.632842 0.524629 5 6 0 0.773242 -0.588500 0.436101 6 16 0 2.510758 -0.147993 -0.012485 7 8 0 -1.946920 -1.383729 -0.360442 8 1 0 -0.463102 2.225484 -0.880473 9 1 0 -0.207895 1.971711 0.703546 10 1 0 -0.054607 0.003181 -1.450571 11 1 0 0.599663 -1.648175 0.239723 12 1 0 0.612146 -0.402284 1.503940 13 1 0 3.029065 -1.356359 0.302719 14 1 0 -2.868329 -1.535829 -0.071089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3805592 1.1683638 0.9839156 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.6177839808 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.919474021 A.U. after 11 cycles Convg = 0.8312D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001135857 RMS 0.000238389 Step number 15 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 1.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00235 0.00326 0.00601 0.03798 Eigenvalues --- 0.03940 0.04457 0.04881 0.04969 0.05525 Eigenvalues --- 0.05799 0.06692 0.11223 0.13804 0.15785 Eigenvalues --- 0.16086 0.16494 0.16844 0.17874 0.20297 Eigenvalues --- 0.21445 0.23757 0.24926 0.25754 0.28510 Eigenvalues --- 0.31803 0.34326 0.34544 0.34781 0.35233 Eigenvalues --- 0.36542 0.43860 0.44046 0.48254 0.66638 Eigenvalues --- 1.027171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.48835 -0.33415 -0.22150 0.06624 -0.07942 DIIS coeff's: 0.20791 -0.25563 0.12820 Cosine: 0.683 > 0.500 Length: 1.232 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01624005 RMS(Int)= 0.00019948 Iteration 2 RMS(Cart)= 0.00023023 RMS(Int)= 0.00002505 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74488 -0.00007 -0.00143 0.00078 -0.00065 2.74423 R2 1.92365 0.00002 -0.00034 0.00032 -0.00002 1.92363 R3 1.92690 0.00004 -0.00022 0.00037 0.00015 1.92706 R4 2.90386 -0.00057 -0.00014 -0.00178 -0.00193 2.90194 R5 2.90541 0.00029 -0.00016 0.00162 0.00146 2.90688 R6 2.07125 0.00010 0.00031 -0.00044 -0.00013 2.07112 R7 2.28833 -0.00029 0.00007 -0.00039 -0.00033 2.28800 R8 2.55803 0.00104 0.00264 0.00012 0.00275 2.56079 R9 3.49177 -0.00018 0.00002 -0.00060 -0.00058 3.49119 R10 2.06284 -0.00014 -0.00003 -0.00010 -0.00014 2.06270 R11 2.07087 0.00004 0.00038 -0.00018 0.00019 2.07107 R12 2.55508 -0.00001 -0.00036 0.00019 -0.00017 2.55491 R13 1.84754 -0.00114 -0.00099 -0.00103 -0.00202 1.84552 A1 1.92008 -0.00004 0.00111 -0.00030 0.00082 1.92090 A2 1.90824 -0.00005 -0.00066 0.00035 -0.00030 1.90794 A3 1.84528 -0.00001 -0.00101 0.00087 -0.00013 1.84516 A4 1.97567 0.00001 0.00118 -0.00083 0.00030 1.97597 A5 1.92707 0.00006 0.00046 0.00024 0.00069 1.92775 A6 1.89229 0.00000 0.00229 0.00019 0.00244 1.89473 A7 1.90616 -0.00000 -0.00379 -0.00027 -0.00404 1.90212 A8 1.87840 -0.00008 0.00025 0.00007 0.00032 1.87872 A9 1.88130 0.00001 -0.00036 0.00067 0.00035 1.88165 A10 2.17967 0.00032 0.00231 0.00027 0.00255 2.18222 A11 1.95696 -0.00003 -0.00294 0.00040 -0.00257 1.95440 A12 2.14651 -0.00029 0.00070 -0.00067 -0.00000 2.14651 A13 1.90954 0.00017 0.00209 -0.00068 0.00141 1.91094 A14 1.91682 -0.00004 0.00041 -0.00055 -0.00015 1.91668 A15 1.91771 -0.00005 -0.00087 0.00031 -0.00055 1.91716 A16 1.91482 -0.00007 -0.00025 -0.00022 -0.00048 1.91434 A17 1.91165 -0.00005 -0.00186 0.00078 -0.00108 1.91057 A18 1.89323 0.00004 0.00046 0.00037 0.00083 1.89407 A19 1.66173 -0.00003 -0.00052 0.00001 -0.00051 1.66122 A20 1.85803 0.00010 0.00138 -0.00032 0.00106 1.85909 D1 -1.14474 0.00004 -0.02101 -0.00908 -0.03010 -1.17484 D2 2.99539 -0.00001 -0.01727 -0.00832 -0.02556 2.96982 D3 0.93806 -0.00006 -0.01847 -0.00938 -0.02785 0.91021 D4 0.87443 -0.00002 -0.02196 -0.00799 -0.02997 0.84447 D5 -1.26863 -0.00007 -0.01822 -0.00723 -0.02543 -1.29406 D6 2.95723 -0.00012 -0.01942 -0.00829 -0.02772 2.92952 D7 -0.15994 -0.00003 -0.02616 -0.00402 -0.03020 -0.19014 D8 2.99126 -0.00018 -0.02566 -0.00300 -0.02862 2.96264 D9 1.99467 0.00005 -0.02760 -0.00448 -0.03210 1.96257 D10 -1.13732 -0.00010 -0.02710 -0.00347 -0.03052 -1.16784 D11 -2.25071 0.00001 -0.02980 -0.00379 -0.03365 -2.28435 D12 0.90049 -0.00014 -0.02930 -0.00278 -0.03207 0.86842 D13 -0.95988 0.00000 -0.00256 0.00125 -0.00129 -0.96118 D14 -3.06256 0.00001 -0.00379 0.00229 -0.00149 -3.06405 D15 1.13943 0.00001 -0.00408 0.00198 -0.00209 1.13735 D16 3.14015 -0.00005 -0.00163 0.00232 0.00067 3.14082 D17 1.03748 -0.00005 -0.00287 0.00336 0.00047 1.03795 D18 -1.04372 -0.00004 -0.00316 0.00305 -0.00012 -1.04384 D19 1.10418 0.00005 0.00024 0.00201 0.00225 1.10643 D20 -0.99849 0.00005 -0.00099 0.00305 0.00205 -0.99644 D21 -3.07969 0.00005 -0.00129 0.00275 0.00146 -3.07823 D22 3.12225 0.00024 -0.00085 0.00139 0.00064 3.12289 D23 -0.00995 0.00010 -0.00012 0.00238 0.00216 -0.00779 D24 -2.66192 -0.00000 0.00584 0.00482 0.01066 -2.65126 D25 -0.55803 0.00001 0.00749 0.00358 0.01106 -0.54697 D26 1.51824 -0.00001 0.00677 0.00437 0.01114 1.52938 Item Value Threshold Converged? Maximum Force 0.001136 0.002500 YES RMS Force 0.000238 0.001667 YES Maximum Displacement 0.081426 0.010000 NO RMS Displacement 0.016234 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452187 0.000000 3 C 2.495012 1.535638 0.000000 4 O 2.832440 2.441048 1.210758 0.000000 5 C 2.456865 1.538254 2.502246 3.414467 0.000000 6 S 3.042608 2.770481 4.152639 5.022399 1.847459 7 O 3.674277 2.398363 1.355109 2.255830 2.954520 8 H 1.017941 2.039387 2.767140 2.932173 3.343277 9 H 1.019754 2.031862 2.617076 2.579014 2.767762 10 H 2.079241 1.095989 2.139993 3.161852 2.144472 11 H 3.395253 2.167061 2.728718 3.786724 1.091534 12 H 2.753411 2.170710 2.733686 3.334415 1.095963 13 H 4.258797 3.677619 4.840980 5.799264 2.385816 14 H 4.366827 3.231689 1.882188 2.293339 3.801674 6 7 8 9 10 6 S 0.000000 7 O 4.644036 0.000000 8 H 3.895472 3.935290 0.000000 9 H 3.543094 3.921096 1.624371 0.000000 10 H 2.948489 2.571899 2.323350 2.921154 0.000000 11 H 2.441928 2.641688 4.169227 3.746938 2.452038 12 H 2.442093 3.333702 3.711848 2.650398 3.056307 13 H 1.351999 5.023264 5.132297 4.683589 3.794818 14 H 5.557241 0.976610 4.543267 4.462362 3.479274 11 12 13 14 11 H 0.000000 12 H 1.775564 0.000000 13 H 2.442928 2.866497 0.000000 14 H 3.487337 3.996998 5.910197 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.088748 1.675574 -0.241244 2 6 0 -0.201047 0.261357 -0.398905 3 6 0 -1.641824 -0.107599 -0.016519 4 8 0 -2.419519 0.625801 0.552032 5 6 0 0.771678 -0.583584 0.441396 6 16 0 2.510577 -0.151488 -0.008750 7 8 0 -1.953931 -1.375454 -0.379084 8 1 0 -0.444327 2.218698 -0.917300 9 1 0 -0.231442 1.985305 0.676058 10 1 0 -0.057036 -0.009062 -1.451200 11 1 0 0.596420 -1.644667 0.254755 12 1 0 0.610548 -0.386322 1.507350 13 1 0 3.022517 -1.362840 0.305012 14 1 0 -2.872399 -1.530123 -0.085383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3661765 1.1673847 0.9860319 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.5805758479 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.919490070 A.U. after 11 cycles Convg = 0.6384D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000418553 RMS 0.000104335 Step number 16 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00093 0.00226 0.00322 0.00597 0.03582 Eigenvalues --- 0.03824 0.04455 0.04882 0.05003 0.05590 Eigenvalues --- 0.05802 0.06685 0.11274 0.13827 0.15865 Eigenvalues --- 0.16094 0.16614 0.16854 0.17867 0.20288 Eigenvalues --- 0.21521 0.23608 0.24916 0.25709 0.28532 Eigenvalues --- 0.32659 0.34329 0.34510 0.34932 0.35642 Eigenvalues --- 0.36117 0.43666 0.44053 0.45030 0.65697 Eigenvalues --- 1.024641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.42786 -0.69606 0.31107 -0.02916 0.09344 DIIS coeff's: -0.03440 -0.09106 0.32605 -0.30776 Cosine: 0.510 > 0.500 Length: 5.551 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03105764 RMS(Int)= 0.00080984 Iteration 2 RMS(Cart)= 0.00102685 RMS(Int)= 0.00005044 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00005044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74423 0.00018 -0.00121 0.00051 -0.00069 2.74354 R2 1.92363 0.00001 0.00006 -0.00015 -0.00008 1.92355 R3 1.92706 0.00002 0.00010 -0.00008 0.00002 1.92708 R4 2.90194 -0.00024 -0.00093 -0.00054 -0.00147 2.90047 R5 2.90688 0.00009 0.00183 -0.00033 0.00150 2.90838 R6 2.07112 -0.00003 -0.00022 0.00003 -0.00019 2.07092 R7 2.28800 -0.00021 -0.00034 0.00008 -0.00026 2.28774 R8 2.56079 0.00008 0.00036 0.00020 0.00056 2.56134 R9 3.49119 -0.00005 -0.00035 -0.00021 -0.00056 3.49063 R10 2.06270 -0.00004 -0.00013 0.00002 -0.00011 2.06259 R11 2.07107 -0.00008 0.00009 -0.00013 -0.00004 2.07103 R12 2.55491 0.00000 0.00011 -0.00015 -0.00004 2.55486 R13 1.84552 -0.00020 -0.00061 0.00007 -0.00054 1.84499 A1 1.92090 -0.00010 0.00029 0.00012 0.00041 1.92131 A2 1.90794 -0.00013 -0.00109 -0.00060 -0.00170 1.90624 A3 1.84516 0.00011 -0.00094 0.00024 -0.00069 1.84447 A4 1.97597 -0.00005 0.00197 0.00015 0.00200 1.97797 A5 1.92775 -0.00009 -0.00014 -0.00020 -0.00032 1.92743 A6 1.89473 0.00001 0.00174 0.00021 0.00187 1.89660 A7 1.90212 0.00018 -0.00467 0.00021 -0.00446 1.89766 A8 1.87872 -0.00004 0.00219 -0.00018 0.00184 1.88056 A9 1.88165 -0.00001 -0.00080 -0.00020 -0.00099 1.88066 A10 2.18222 -0.00013 0.00201 -0.00011 0.00206 2.18428 A11 1.95440 0.00042 -0.00212 0.00047 -0.00149 1.95291 A12 2.14651 -0.00029 -0.00034 -0.00036 -0.00055 2.14596 A13 1.91094 -0.00011 0.00005 -0.00039 -0.00034 1.91061 A14 1.91668 0.00004 -0.00043 0.00017 -0.00025 1.91642 A15 1.91716 -0.00004 -0.00064 -0.00046 -0.00110 1.91606 A16 1.91434 0.00002 0.00011 0.00046 0.00058 1.91491 A17 1.91057 0.00010 0.00015 0.00038 0.00053 1.91109 A18 1.89407 -0.00001 0.00075 -0.00016 0.00060 1.89466 A19 1.66122 0.00009 0.00015 0.00013 0.00028 1.66151 A20 1.85909 -0.00005 0.00026 -0.00037 -0.00012 1.85898 D1 -1.17484 0.00006 -0.01184 -0.00156 -0.01344 -1.18828 D2 2.96982 -0.00006 -0.00708 -0.00179 -0.00883 2.96099 D3 0.91021 -0.00001 -0.00703 -0.00156 -0.00857 0.90164 D4 0.84447 0.00006 -0.01342 -0.00154 -0.01501 0.82946 D5 -1.29406 -0.00007 -0.00866 -0.00177 -0.01040 -1.30446 D6 2.92952 -0.00001 -0.00861 -0.00154 -0.01014 2.91938 D7 -0.19014 -0.00002 -0.06977 0.00025 -0.06945 -0.25959 D8 2.96264 -0.00006 -0.07211 0.00014 -0.07195 2.89069 D9 1.96257 -0.00004 -0.07206 0.00025 -0.07178 1.89080 D10 -1.16784 -0.00008 -0.07440 0.00014 -0.07427 -1.24211 D11 -2.28435 0.00002 -0.07428 0.00003 -0.07429 -2.35865 D12 0.86842 -0.00002 -0.07663 -0.00009 -0.07679 0.79163 D13 -0.96118 0.00000 0.00217 -0.00097 0.00124 -0.95994 D14 -3.06405 0.00002 0.00225 -0.00139 0.00090 -3.06315 D15 1.13735 0.00003 0.00198 -0.00103 0.00099 1.13834 D16 3.14082 0.00000 0.00318 -0.00117 0.00201 -3.14035 D17 1.03795 0.00002 0.00326 -0.00159 0.00167 1.03963 D18 -1.04384 0.00003 0.00299 -0.00122 0.00177 -1.04206 D19 1.10643 -0.00004 0.00371 -0.00095 0.00273 1.10916 D20 -0.99644 -0.00003 0.00379 -0.00137 0.00239 -0.99405 D21 -3.07823 -0.00001 0.00352 -0.00100 0.00248 -3.07574 D22 3.12289 0.00009 0.00236 0.00079 0.00310 3.12599 D23 -0.00779 0.00004 -0.00008 0.00067 0.00065 -0.00714 D24 -2.65126 -0.00003 0.00069 0.00105 0.00174 -2.64952 D25 -0.54697 -0.00003 0.00028 0.00130 0.00158 -0.54539 D26 1.52938 0.00003 0.00137 0.00161 0.00298 1.53236 Item Value Threshold Converged? Maximum Force 0.000419 0.002500 YES RMS Force 0.000104 0.001667 YES Maximum Displacement 0.165582 0.010000 NO RMS Displacement 0.031082 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.451820 0.000000 3 C 2.495695 1.534861 0.000000 4 O 2.843285 2.441500 1.210621 0.000000 5 C 2.456957 1.539048 2.498277 3.382757 0.000000 6 S 3.041376 2.770518 4.149492 5.000538 1.847160 7 O 3.666940 2.396743 1.355405 2.255643 2.990989 8 H 1.017897 2.039311 2.774631 2.976033 3.343041 9 H 1.019767 2.030381 2.611203 2.565880 2.771465 10 H 2.080202 1.095886 2.140621 3.180837 2.144353 11 H 3.395091 2.167534 2.724539 3.753610 1.091477 12 H 2.753077 2.170591 2.727162 3.281424 1.095944 13 H 4.257955 3.677706 4.837262 5.768223 2.385850 14 H 4.361905 3.230061 1.882160 2.292830 3.826398 6 7 8 9 10 6 S 0.000000 7 O 4.666437 0.000000 8 H 3.890544 3.911226 0.000000 9 H 3.548457 3.922908 1.623923 0.000000 10 H 2.949177 2.542394 2.322076 2.920229 0.000000 11 H 2.442064 2.687362 4.168770 3.749246 2.450718 12 H 2.442221 3.385770 3.712852 2.654527 3.055640 13 H 1.351976 5.058236 5.127950 4.689772 3.793938 14 H 5.573291 0.976326 4.527294 4.462977 3.458035 11 12 13 14 11 H 0.000000 12 H 1.775883 0.000000 13 H 2.443091 2.868346 0.000000 14 H 3.516878 4.035616 5.935905 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.095074 1.669093 -0.278714 2 6 0 -0.200724 0.253218 -0.403539 3 6 0 -1.639331 -0.104560 -0.005790 4 8 0 -2.391570 0.615970 0.611119 5 6 0 0.770269 -0.576321 0.455359 6 16 0 2.509795 -0.159705 -0.005600 7 8 0 -1.983651 -1.348433 -0.419729 8 1 0 -0.430054 2.198298 -0.971748 9 1 0 -0.232145 2.001733 0.628039 10 1 0 -0.059462 -0.043803 -1.448905 11 1 0 0.591042 -1.640619 0.292658 12 1 0 0.609719 -0.353812 1.516399 13 1 0 3.018314 -1.365923 0.332460 14 1 0 -2.899170 -1.498574 -0.115597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3554869 1.1626189 0.9904589 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.5296185588 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.919475148 A.U. after 12 cycles Convg = 0.5500D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000674667 RMS 0.000188175 Step number 17 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.21D-01 RLast= 1.82D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00098 0.00229 0.00323 0.00597 0.03424 Eigenvalues --- 0.03756 0.04493 0.04906 0.05055 0.05594 Eigenvalues --- 0.05809 0.06728 0.11227 0.13816 0.15808 Eigenvalues --- 0.16104 0.16580 0.16829 0.17869 0.20276 Eigenvalues --- 0.21553 0.23922 0.24914 0.25768 0.28532 Eigenvalues --- 0.32100 0.34255 0.34505 0.34874 0.35853 Eigenvalues --- 0.36215 0.43296 0.44049 0.44755 0.65636 Eigenvalues --- 1.017671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.078 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.46054 0.62107 -0.38746 0.39274 -0.09032 DIIS coeff's: -0.02642 0.02623 -0.00761 0.01123 Cosine: 0.981 > 0.500 Length: 1.081 GDIIS step was calculated using 9 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02310371 RMS(Int)= 0.00045171 Iteration 2 RMS(Cart)= 0.00057480 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74354 0.00056 0.00076 0.00084 0.00160 2.74514 R2 1.92355 0.00013 0.00006 0.00009 0.00015 1.92369 R3 1.92708 0.00019 0.00002 0.00009 0.00011 1.92719 R4 2.90047 -0.00027 0.00062 -0.00033 0.00030 2.90076 R5 2.90838 -0.00006 -0.00116 0.00019 -0.00097 2.90741 R6 2.07092 -0.00024 0.00003 -0.00009 -0.00007 2.07086 R7 2.28774 0.00017 0.00034 -0.00007 0.00027 2.28801 R8 2.56134 -0.00012 -0.00104 0.00044 -0.00060 2.56074 R9 3.49063 0.00002 0.00036 -0.00021 0.00015 3.49078 R10 2.06259 0.00018 0.00007 0.00012 0.00019 2.06279 R11 2.07103 -0.00011 -0.00013 -0.00008 -0.00020 2.07083 R12 2.55486 0.00001 0.00005 -0.00002 0.00003 2.55490 R13 1.84499 0.00008 0.00027 -0.00007 0.00020 1.84519 A1 1.92131 -0.00015 -0.00116 0.00029 -0.00086 1.92045 A2 1.90624 -0.00005 0.00097 -0.00037 0.00060 1.90684 A3 1.84447 0.00023 0.00114 0.00064 0.00178 1.84625 A4 1.97797 -0.00028 -0.00197 -0.00050 -0.00245 1.97552 A5 1.92743 -0.00005 -0.00006 -0.00005 -0.00011 1.92732 A6 1.89660 0.00007 -0.00152 -0.00030 -0.00182 1.89479 A7 1.89766 0.00018 0.00409 0.00013 0.00421 1.90188 A8 1.88056 0.00005 -0.00142 0.00041 -0.00100 1.87956 A9 1.88066 0.00004 0.00092 0.00037 0.00129 1.88195 A10 2.18428 -0.00067 -0.00268 -0.00032 -0.00299 2.18129 A11 1.95291 0.00059 0.00223 0.00096 0.00320 1.95611 A12 2.14596 0.00008 0.00041 -0.00063 -0.00022 2.14574 A13 1.91061 -0.00002 0.00027 -0.00026 0.00000 1.91061 A14 1.91642 0.00002 -0.00009 0.00028 0.00019 1.91662 A15 1.91606 -0.00000 0.00070 -0.00017 0.00052 1.91658 A16 1.91491 -0.00003 -0.00035 -0.00016 -0.00052 1.91440 A17 1.91109 0.00006 0.00005 0.00038 0.00043 1.91153 A18 1.89466 -0.00002 -0.00058 -0.00006 -0.00064 1.89403 A19 1.66151 0.00003 -0.00002 0.00004 0.00002 1.66153 A20 1.85898 -0.00001 0.00029 -0.00041 -0.00012 1.85886 D1 -1.18828 -0.00007 0.01230 -0.00270 0.00961 -1.17867 D2 2.96099 -0.00006 0.00843 -0.00247 0.00596 2.96695 D3 0.90164 -0.00013 0.00826 -0.00271 0.00555 0.90719 D4 0.82946 0.00010 0.01357 -0.00197 0.01161 0.84106 D5 -1.30446 0.00010 0.00970 -0.00175 0.00795 -1.29650 D6 2.91938 0.00004 0.00953 -0.00199 0.00755 2.92693 D7 -0.25959 -0.00006 0.05170 -0.00003 0.05167 -0.20792 D8 2.89069 0.00028 0.05452 -0.00074 0.05377 2.94445 D9 1.89080 -0.00018 0.05329 -0.00034 0.05295 1.94374 D10 -1.24211 0.00016 0.05610 -0.00106 0.05504 -1.18707 D11 -2.35865 -0.00001 0.05575 0.00039 0.05615 -2.30250 D12 0.79163 0.00032 0.05857 -0.00033 0.05824 0.84987 D13 -0.95994 -0.00015 0.00017 -0.00135 -0.00119 -0.96113 D14 -3.06315 -0.00010 0.00050 -0.00116 -0.00067 -3.06383 D15 1.13834 -0.00009 0.00084 -0.00116 -0.00033 1.13801 D16 -3.14035 0.00011 -0.00016 -0.00078 -0.00093 -3.14128 D17 1.03963 0.00016 0.00017 -0.00059 -0.00042 1.03921 D18 -1.04206 0.00017 0.00051 -0.00059 -0.00008 -1.04214 D19 1.10916 -0.00007 -0.00115 -0.00153 -0.00268 1.10648 D20 -0.99405 -0.00002 -0.00083 -0.00134 -0.00216 -0.99621 D21 -3.07574 -0.00000 -0.00049 -0.00133 -0.00182 -3.07756 D22 3.12599 -0.00028 -0.00275 0.00083 -0.00192 3.12407 D23 -0.00714 0.00005 0.00000 0.00013 0.00014 -0.00700 D24 -2.64952 0.00001 -0.00186 -0.00062 -0.00248 -2.65200 D25 -0.54539 -0.00000 -0.00202 -0.00054 -0.00256 -0.54795 D26 1.53236 -0.00001 -0.00291 -0.00048 -0.00339 1.52897 Item Value Threshold Converged? Maximum Force 0.000675 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.124534 0.010000 NO RMS Displacement 0.023086 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452666 0.000000 3 C 2.494514 1.535018 0.000000 4 O 2.832161 2.439900 1.210763 0.000000 5 C 2.457120 1.538536 2.501754 3.406132 0.000000 6 S 3.041962 2.770190 4.151687 5.015410 1.847240 7 O 3.673380 2.399192 1.355087 2.255346 2.966481 8 H 1.017975 2.039528 2.768069 2.940282 3.343237 9 H 1.019825 2.031581 2.614361 2.571673 2.768338 10 H 2.079591 1.095849 2.139979 3.165857 2.144841 11 H 3.395630 2.167300 2.728876 3.779454 1.091579 12 H 2.753279 2.170442 2.731932 3.320028 1.095836 13 H 4.258526 3.677948 4.840934 5.791219 2.385947 14 H 4.365103 3.231788 1.881883 2.292289 3.810411 6 7 8 9 10 6 S 0.000000 7 O 4.652460 0.000000 8 H 3.893498 3.929396 0.000000 9 H 3.543998 3.921311 1.625125 0.000000 10 H 2.948407 2.566672 2.322395 2.920763 0.000000 11 H 2.441805 2.656951 4.169276 3.747286 2.452386 12 H 2.442556 3.348249 3.712021 2.650737 3.056135 13 H 1.351992 5.036365 5.130933 4.684478 3.795587 14 H 5.563712 0.976433 4.537890 4.460638 3.475577 11 12 13 14 11 H 0.000000 12 H 1.775470 0.000000 13 H 2.443459 2.867044 0.000000 14 H 3.499014 4.007826 5.921147 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.090307 1.673378 -0.250572 2 6 0 -0.200746 0.258056 -0.400199 3 6 0 -1.640896 -0.106975 -0.014195 4 8 0 -2.410592 0.625192 0.566706 5 6 0 0.771932 -0.582482 0.445073 6 16 0 2.510526 -0.153469 -0.008282 7 8 0 -1.964339 -1.368512 -0.388588 8 1 0 -0.440595 2.212481 -0.931589 9 1 0 -0.231950 1.988085 0.664389 10 1 0 -0.057326 -0.018436 -1.450851 11 1 0 0.596238 -1.644599 0.264562 12 1 0 0.610208 -0.378928 1.509623 13 1 0 3.022882 -1.362600 0.313240 14 1 0 -2.882314 -1.519184 -0.091869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3651653 1.1660358 0.9870135 123 basis functions, 248 primitive gaussians, 123 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.5707520223 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) (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) (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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -721.919493600 A.U. after 11 cycles Convg = 0.7652D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000093951 RMS 0.000025160 Step number 18 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.36D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00095 0.00219 0.00313 0.00597 0.03399 Eigenvalues --- 0.03753 0.04496 0.04920 0.05024 0.05516 Eigenvalues --- 0.05809 0.06628 0.11236 0.13732 0.15562 Eigenvalues --- 0.16090 0.16448 0.16913 0.17778 0.19977 Eigenvalues --- 0.21757 0.22534 0.24840 0.25112 0.28177 Eigenvalues --- 0.28686 0.34304 0.34464 0.34618 0.35097 Eigenvalues --- 0.36139 0.42825 0.44033 0.44330 0.65699 Eigenvalues --- 1.016481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.267 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00950 0.14961 -0.05397 -0.19896 0.13199 DIIS coeff's: -0.06501 0.02248 0.01676 -0.02861 0.01620 Cosine: 0.512 > 0.500 Length: 1.772 GDIIS step was calculated using 10 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00144116 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74514 0.00000 0.00020 0.00010 0.00030 2.74544 R2 1.92369 -0.00002 0.00003 -0.00007 -0.00004 1.92365 R3 1.92719 -0.00003 0.00005 -0.00009 -0.00004 1.92715 R4 2.90076 -0.00009 -0.00029 -0.00016 -0.00045 2.90032 R5 2.90741 -0.00002 0.00019 -0.00014 0.00005 2.90746 R6 2.07086 -0.00001 -0.00015 0.00005 -0.00010 2.07075 R7 2.28801 -0.00001 -0.00000 0.00005 0.00004 2.28805 R8 2.56074 0.00001 -0.00023 0.00015 -0.00008 2.56067 R9 3.49078 -0.00003 -0.00005 -0.00014 -0.00019 3.49058 R10 2.06279 0.00000 0.00002 0.00004 0.00006 2.06285 R11 2.07083 -0.00001 -0.00008 0.00002 -0.00007 2.07076 R12 2.55490 0.00001 0.00000 0.00005 0.00005 2.55495 R13 1.84519 -0.00005 -0.00007 -0.00003 -0.00010 1.84509 A1 1.92045 -0.00003 -0.00019 -0.00012 -0.00032 1.92013 A2 1.90684 -0.00001 -0.00022 -0.00012 -0.00035 1.90649 A3 1.84625 0.00000 0.00037 -0.00020 0.00016 1.84641 A4 1.97552 0.00000 -0.00023 -0.00005 -0.00027 1.97525 A5 1.92732 -0.00004 -0.00019 -0.00007 -0.00026 1.92706 A6 1.89479 0.00000 0.00001 -0.00013 -0.00010 1.89469 A7 1.90188 0.00004 -0.00002 0.00014 0.00011 1.90198 A8 1.87956 -0.00000 0.00026 0.00024 0.00051 1.88007 A9 1.88195 -0.00001 0.00018 -0.00013 0.00005 1.88200 A10 2.18129 0.00005 -0.00020 -0.00004 -0.00025 2.18103 A11 1.95611 -0.00001 0.00042 -0.00002 0.00039 1.95649 A12 2.14574 -0.00003 -0.00019 0.00005 -0.00015 2.14559 A13 1.91061 -0.00004 -0.00009 -0.00017 -0.00026 1.91035 A14 1.91662 0.00001 -0.00008 0.00013 0.00005 1.91667 A15 1.91658 0.00000 -0.00013 0.00005 -0.00008 1.91650 A16 1.91440 0.00002 -0.00000 0.00004 0.00004 1.91443 A17 1.91153 0.00002 0.00026 0.00001 0.00027 1.91180 A18 1.89403 -0.00000 0.00004 -0.00007 -0.00003 1.89400 A19 1.66153 0.00003 0.00020 -0.00011 0.00009 1.66162 A20 1.85886 -0.00006 0.00000 -0.00037 -0.00037 1.85849 D1 -1.17867 0.00001 -0.00295 -0.00004 -0.00299 -1.18166 D2 2.96695 -0.00001 -0.00260 -0.00013 -0.00274 2.96421 D3 0.90719 0.00002 -0.00272 0.00014 -0.00259 0.90460 D4 0.84106 -0.00001 -0.00275 -0.00043 -0.00317 0.83789 D5 -1.29650 -0.00003 -0.00240 -0.00052 -0.00292 -1.29943 D6 2.92693 -0.00001 -0.00252 -0.00025 -0.00277 2.92415 D7 -0.20792 -0.00002 -0.00246 -0.00036 -0.00282 -0.21074 D8 2.94445 0.00003 -0.00108 -0.00005 -0.00113 2.94333 D9 1.94374 -0.00003 -0.00288 -0.00039 -0.00326 1.94048 D10 -1.18707 0.00002 -0.00149 -0.00007 -0.00157 -1.18864 D11 -2.30250 -0.00003 -0.00255 -0.00033 -0.00287 -2.30537 D12 0.84987 0.00003 -0.00117 -0.00002 -0.00118 0.84869 D13 -0.96113 0.00001 0.00059 -0.00016 0.00043 -0.96070 D14 -3.06383 0.00001 0.00070 -0.00019 0.00051 -3.06332 D15 1.13801 0.00001 0.00078 -0.00022 0.00056 1.13857 D16 -3.14128 0.00000 0.00101 -0.00014 0.00087 -3.14041 D17 1.03921 0.00000 0.00112 -0.00017 0.00095 1.04016 D18 -1.04214 0.00001 0.00120 -0.00020 0.00100 -1.04114 D19 1.10648 -0.00001 0.00061 -0.00043 0.00018 1.10667 D20 -0.99621 -0.00001 0.00072 -0.00046 0.00026 -0.99595 D21 -3.07756 -0.00001 0.00080 -0.00049 0.00031 -3.07725 D22 3.12407 -0.00002 -0.00076 -0.00013 -0.00090 3.12317 D23 -0.00700 0.00003 0.00057 0.00018 0.00076 -0.00625 D24 -2.65200 -0.00000 0.00001 0.00052 0.00054 -2.65146 D25 -0.54795 -0.00001 -0.00014 0.00061 0.00047 -0.54748 D26 1.52897 0.00001 0.00006 0.00056 0.00062 1.52959 Item Value Threshold Converged? Maximum Force 0.000094 0.002500 YES RMS Force 0.000025 0.001667 YES Maximum Displacement 0.005866 0.010000 YES RMS Displacement 0.001441 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4527 -DE/DX = 0.0 ! ! R2 R(1,8) 1.018 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0198 -DE/DX = 0.0 ! ! R4 R(2,3) 1.535 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.5385 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0958 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2108 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3551 -DE/DX = 0.0 ! ! R9 R(5,6) 1.8472 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0958 -DE/DX = 0.0 ! ! R12 R(6,13) 1.352 -DE/DX = 0.0 ! ! R13 R(7,14) 0.9764 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0335 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.2539 -DE/DX = 0.0 ! ! A3 A(8,1,9) 105.7821 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.1889 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.4275 -DE/DX = 0.0 ! ! A6 A(1,2,10) 108.5634 -DE/DX = 0.0 ! ! A7 A(3,2,5) 108.9696 -DE/DX = 0.0 ! ! A8 A(3,2,10) 107.6909 -DE/DX = 0.0 ! ! A9 A(5,2,10) 107.8278 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.9785 -DE/DX = 0.0 ! ! A11 A(2,3,7) 112.0766 -DE/DX = 0.0 ! ! A12 A(4,3,7) 122.9419 -DE/DX = 0.0 ! ! A13 A(2,5,6) 109.4698 -DE/DX = 0.0 ! ! A14 A(2,5,11) 109.8141 -DE/DX = 0.0 ! ! A15 A(2,5,12) 109.8119 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.6869 -DE/DX = 0.0 ! ! A17 A(6,5,12) 109.5225 -DE/DX = 0.0 ! ! A18 A(11,5,12) 108.5197 -DE/DX = 0.0 ! ! A19 A(5,6,13) 95.1984 -DE/DX = 0.0 ! ! A20 A(3,7,14) 106.5048 -DE/DX = -0.0001 ! ! D1 D(8,1,2,3) -67.533 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 169.9935 -DE/DX = 0.0 ! ! D3 D(8,1,2,10) 51.9781 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 48.1894 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -74.2841 -DE/DX = 0.0 ! ! D6 D(9,1,2,10) 167.7005 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -11.9128 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 168.7048 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) 111.3683 -DE/DX = 0.0 ! ! D10 D(5,2,3,7) -68.0141 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) -131.9235 -DE/DX = 0.0 ! ! D12 D(10,2,3,7) 48.6942 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -55.0687 -DE/DX = 0.0 ! ! D14 D(1,2,5,11) -175.5443 -DE/DX = 0.0 ! ! D15 D(1,2,5,12) 65.2032 -DE/DX = 0.0 ! ! D16 D(3,2,5,6) -179.9822 -DE/DX = 0.0 ! ! D17 D(3,2,5,11) 59.5422 -DE/DX = 0.0 ! ! D18 D(3,2,5,12) -59.7103 -DE/DX = 0.0 ! ! D19 D(10,2,5,6) 63.3969 -DE/DX = 0.0 ! ! D20 D(10,2,5,11) -57.0787 -DE/DX = 0.0 ! ! D21 D(10,2,5,12) -176.3312 -DE/DX = 0.0 ! ! D22 D(2,3,7,14) 178.9958 -DE/DX = 0.0 ! ! D23 D(4,3,7,14) -0.4011 -DE/DX = 0.0 ! ! D24 D(2,5,6,13) -151.9482 -DE/DX = 0.0 ! ! D25 D(11,5,6,13) -31.395 -DE/DX = 0.0 ! ! D26 D(12,5,6,13) 87.6034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452666 0.000000 3 C 2.494514 1.535018 0.000000 4 O 2.832161 2.439900 1.210763 0.000000 5 C 2.457120 1.538536 2.501754 3.406132 0.000000 6 S 3.041962 2.770190 4.151687 5.015410 1.847240 7 O 3.673380 2.399192 1.355087 2.255346 2.966481 8 H 1.017975 2.039528 2.768069 2.940282 3.343237 9 H 1.019825 2.031581 2.614361 2.571673 2.768338 10 H 2.079591 1.095849 2.139979 3.165857 2.144841 11 H 3.395630 2.167300 2.728876 3.779454 1.091579 12 H 2.753279 2.170442 2.731932 3.320028 1.095836 13 H 4.258526 3.677948 4.840934 5.791219 2.385947 14 H 4.365103 3.231788 1.881883 2.292289 3.810411 6 7 8 9 10 6 S 0.000000 7 O 4.652460 0.000000 8 H 3.893498 3.929396 0.000000 9 H 3.543998 3.921311 1.625125 0.000000 10 H 2.948407 2.566672 2.322395 2.920763 0.000000 11 H 2.441805 2.656951 4.169276 3.747286 2.452386 12 H 2.442556 3.348249 3.712021 2.650737 3.056135 13 H 1.351992 5.036365 5.130933 4.684478 3.795587 14 H 5.563712 0.976433 4.537890 4.460638 3.475577 11 12 13 14 11 H 0.000000 12 H 1.775470 0.000000 13 H 2.443459 2.867044 0.000000 14 H 3.499014 4.007826 5.921147 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.090307 1.673378 -0.250572 2 6 0 -0.200746 0.258056 -0.400199 3 6 0 -1.640896 -0.106975 -0.014195 4 8 0 -2.410592 0.625192 0.566706 5 6 0 0.771932 -0.582482 0.445073 6 16 0 2.510526 -0.153469 -0.008282 7 8 0 -1.964339 -1.368512 -0.388588 8 1 0 -0.440595 2.212481 -0.931589 9 1 0 -0.231950 1.988085 0.664389 10 1 0 -0.057326 -0.018436 -1.450851 11 1 0 0.596238 -1.644599 0.264562 12 1 0 0.610208 -0.378928 1.509623 13 1 0 3.022882 -1.362600 0.313240 14 1 0 -2.882314 -1.519184 -0.091869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3651653 1.1660358 0.9870135 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87120 -19.21039 -19.15425 -14.32774 -10.32962 Alpha occ. eigenvalues -- -10.24438 -10.22811 -7.93368 -5.89877 -5.89524 Alpha occ. eigenvalues -- -5.88782 -1.11806 -1.02889 -0.90596 -0.79026 Alpha occ. eigenvalues -- -0.72188 -0.64166 -0.59486 -0.52495 -0.50638 Alpha occ. eigenvalues -- -0.49316 -0.45670 -0.44982 -0.42544 -0.41635 Alpha occ. eigenvalues -- -0.38151 -0.37408 -0.33388 -0.32840 -0.29035 Alpha occ. eigenvalues -- -0.25684 -0.23261 Alpha virt. eigenvalues -- -0.00943 0.03382 0.06415 0.07501 0.09060 Alpha virt. eigenvalues -- 0.11770 0.13618 0.16745 0.17002 0.20344 Alpha virt. eigenvalues -- 0.22442 0.23057 0.31062 0.35539 0.36027 Alpha virt. eigenvalues -- 0.38122 0.39215 0.40897 0.50462 0.52592 Alpha virt. eigenvalues -- 0.53478 0.55665 0.59575 0.63741 0.65084 Alpha virt. eigenvalues -- 0.66257 0.70354 0.71653 0.75352 0.76288 Alpha virt. eigenvalues -- 0.79269 0.79839 0.82900 0.84317 0.86514 Alpha virt. eigenvalues -- 0.86982 0.90424 0.91429 0.91652 0.93839 Alpha virt. eigenvalues -- 0.94656 0.97258 1.01817 1.03708 1.05766 Alpha virt. eigenvalues -- 1.08786 1.11390 1.13370 1.16399 1.28079 Alpha virt. eigenvalues -- 1.33595 1.38167 1.41352 1.49632 1.54165 Alpha virt. eigenvalues -- 1.64369 1.65518 1.67739 1.72667 1.75138 Alpha virt. eigenvalues -- 1.78584 1.81566 1.83580 1.91947 1.94993 Alpha virt. eigenvalues -- 1.99159 1.99441 2.08894 2.11211 2.11393 Alpha virt. eigenvalues -- 2.18734 2.22768 2.29401 2.35206 2.39829 Alpha virt. eigenvalues -- 2.46749 2.50721 2.60884 2.61708 2.67637 Alpha virt. eigenvalues -- 2.77240 2.86762 2.97631 3.08798 3.73774 Alpha virt. eigenvalues -- 3.88969 3.93134 4.07251 4.23964 4.31304 Alpha virt. eigenvalues -- 4.58068 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.680018 2 C -0.060191 3 C 0.550385 4 O -0.458487 5 C -0.414938 6 S -0.041484 7 O -0.562004 8 H 0.311958 9 H 0.313189 10 H 0.183004 11 H 0.192843 12 H 0.178235 13 H 0.075011 14 H 0.412497 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.054871 2 C 0.122812 3 C 0.550385 4 O -0.458487 5 C -0.043860 6 S 0.033528 7 O -0.149507 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1127.4575 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8553 Y= -1.9789 Z= -0.0214 Tot= 2.7127 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H7N1O2S1\MILO\21-Dec-2006\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_cysteine_3397\\0,1\N,1.486815674 2,-0.0603943362,-0.8104745625\C,0.0743929719,0.0860132429,-0.504102040 6\C,-0.3729385456,1.550737829,-0.4003935799\O,0.3736833792,2.502449191 7,-0.3479733703\C,-0.2674290587,-0.6356215469,0.8110000306\S,0.2659503 773,-2.4007784347,0.7013541256\O,-1.7221893124,1.6695202841,-0.3594726 033\H,1.6752938647,0.2721424164,-1.7539614979\H,2.0294331066,0.5409946 149,-0.1908448201\H,-0.5069444791,-0.3837767269,-1.3054946807\H,-1.342 9614925,-0.586968187,0.9910208482\H,0.247733627,-0.1486297742,1.646645 1287\H,-0.6672327737,-2.8644622403,1.5627773346\H,-1.9143423501,2.6233 822498,-0.277945057\\Version=IA64L-G03RevC.02\State=1-A\HF=-721.919493 6\RMSD=7.652e-09\RMSF=4.851e-05\Dipole=-0.8458565,0.6450384,0.086413\P G=C01 [X(C3H7N1O2S1)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 31.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 00:43:38 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-29149.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31303. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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). 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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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------- L_cysteine_3397 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,1.4868156742,-0.0603943362,-0.8104745625 C,0,0.0743929719,0.0860132429,-0.5041020406 C,0,-0.3729385456,1.550737829,-0.4003935799 O,0,0.3736833792,2.5024491917,-0.3479733703 C,0,-0.2674290587,-0.6356215469,0.8110000306 S,0,0.2659503773,-2.4007784347,0.7013541256 O,0,-1.7221893124,1.6695202841,-0.3594726033 H,0,1.6752938647,0.2721424164,-1.7539614979 H,0,2.0294331066,0.5409946149,-0.1908448201 H,0,-0.5069444791,-0.3837767269,-1.3054946807 H,0,-1.3429614925,-0.586968187,0.9910208482 H,0,0.247733627,-0.1486297742,1.6466451287 H,0,-0.6672327737,-2.8644622403,1.5627773346 H,0,-1.9143423501,2.6233822498,-0.277945057 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452666 0.000000 3 C 2.494514 1.535018 0.000000 4 O 2.832161 2.439900 1.210763 0.000000 5 C 2.457120 1.538536 2.501754 3.406132 0.000000 6 S 3.041962 2.770190 4.151687 5.015410 1.847240 7 O 3.673380 2.399192 1.355087 2.255346 2.966481 8 H 1.017975 2.039528 2.768069 2.940282 3.343237 9 H 1.019825 2.031581 2.614361 2.571673 2.768338 10 H 2.079591 1.095849 2.139979 3.165857 2.144841 11 H 3.395630 2.167300 2.728876 3.779454 1.091579 12 H 2.753279 2.170442 2.731932 3.320028 1.095836 13 H 4.258526 3.677948 4.840934 5.791219 2.385947 14 H 4.365103 3.231788 1.881883 2.292289 3.810411 6 7 8 9 10 6 S 0.000000 7 O 4.652460 0.000000 8 H 3.893498 3.929396 0.000000 9 H 3.543998 3.921311 1.625125 0.000000 10 H 2.948407 2.566672 2.322395 2.920763 0.000000 11 H 2.441805 2.656951 4.169276 3.747286 2.452386 12 H 2.442556 3.348249 3.712021 2.650737 3.056135 13 H 1.351992 5.036365 5.130933 4.684478 3.795587 14 H 5.563712 0.976433 4.537890 4.460638 3.475577 11 12 13 14 11 H 0.000000 12 H 1.775470 0.000000 13 H 2.443459 2.867044 0.000000 14 H 3.499014 4.007826 5.921147 0.000000 Framework group C1[X(C3H7NO2S)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.090307 1.673378 -0.250572 2 6 0 -0.200746 0.258056 -0.400199 3 6 0 -1.640896 -0.106975 -0.014195 4 8 0 -2.410592 0.625192 0.566706 5 6 0 0.771932 -0.582482 0.445073 6 16 0 2.510526 -0.153469 -0.008282 7 8 0 -1.964339 -1.368512 -0.388588 8 1 0 -0.440595 2.212481 -0.931589 9 1 0 -0.231950 1.988085 0.664389 10 1 0 -0.057326 -0.018436 -1.450851 11 1 0 0.596238 -1.644599 0.264562 12 1 0 0.610208 -0.378928 1.509623 13 1 0 3.022882 -1.362600 0.313240 14 1 0 -2.882314 -1.519184 -0.091869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3651653 1.1660358 0.9870135 108 basis functions, 165 primitive gaussians, 108 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.5707520223 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk 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) (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) SCF Done: E(RPBE+HF-PBE) = -717.815152836 A.U. after 12 cycles Convg = 0.2623D-08 -V/T = 2.0093 S**2 = 0.0000 NROrb= 108 NOA= 32 NOB= 32 NVA= 76 NVB= 76 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 246.3313 Anisotropy = 25.4980 XX= 223.8049 YX= -3.3426 ZX= -1.2570 XY= -3.0050 YY= 257.6875 ZY= -7.1918 XZ= 6.6081 YZ= -3.4103 ZZ= 257.5015 Eigenvalues: 223.3680 252.2959 263.3299 2 C Isotropic = 155.7467 Anisotropy = 24.1596 XX= 168.6732 YX= 12.8776 ZX= 1.8460 XY= -1.0854 YY= 160.9108 ZY= 0.4157 XZ= -0.4453 YZ= -4.1569 ZZ= 137.6561 Eigenvalues: 137.4608 157.9262 171.8531 3 C Isotropic = 47.6416 Anisotropy = 87.8940 XX= 40.1895 YX= -55.4273 ZX= 4.3461 XY= -72.4038 YY= 6.3074 ZY= -14.1998 XZ= -2.3038 YZ= -22.4472 ZZ= 96.4277 Eigenvalues: -44.2579 80.9449 106.2376 4 O Isotropic = -57.9276 Anisotropy = 564.4739 XX= -154.3497 YX= -30.4173 ZX= 165.8366 XY= -21.2211 YY= -210.2247 ZY= -197.9994 XZ= 145.9316 YZ= -185.8217 ZZ= 190.7916 Eigenvalues: -298.6430 -193.5281 318.3884 5 C Isotropic = 176.2390 Anisotropy = 26.8435 XX= 191.1541 YX= -1.8009 ZX= 4.9297 XY= -0.8426 YY= 175.3041 ZY= -11.4494 XZ= 7.3882 YZ= -20.4706 ZZ= 162.2588 Eigenvalues: 151.0554 183.5269 194.1346 6 S Isotropic = 648.4151 Anisotropy = 316.3264 XX= 817.2266 YX= -128.6677 ZX= 4.0152 XY= -98.8346 YY= 551.3101 ZY= 22.7765 XZ= 23.2565 YZ= 28.7540 ZZ= 576.7085 Eigenvalues: 498.5969 587.3490 859.2993 7 O Isotropic = 164.5752 Anisotropy = 166.7296 XX= 57.8805 YX= -6.2355 ZX= 52.9044 XY= 114.5885 YY= 256.5422 ZY= -19.7616 XZ= 91.3048 YZ= 24.6181 ZZ= 179.3029 Eigenvalues: 14.6424 203.3550 275.7282 8 H Isotropic = 31.4917 Anisotropy = 17.1915 XX= 26.6563 YX= -4.2747 ZX= 4.4955 XY= -3.7813 YY= 35.3671 ZY= -6.7368 XZ= 3.5546 YZ= -7.1038 ZZ= 32.4519 Eigenvalues: 24.5524 26.9701 42.9527 9 H Isotropic = 31.4323 Anisotropy = 14.0777 XX= 26.6259 YX= -1.0291 ZX= -3.0028 XY= -1.9402 YY= 32.1553 ZY= 6.0880 XZ= -2.6270 YZ= 6.0276 ZZ= 35.5156 Eigenvalues: 25.7841 27.6953 40.8174 10 H Isotropic = 28.6368 Anisotropy = 7.0357 XX= 26.3742 YX= 0.3817 ZX= 1.5702 XY= 0.6978 YY= 27.3843 ZY= 2.6252 XZ= 0.0655 YZ= 2.2950 ZZ= 32.1519 Eigenvalues: 26.1079 26.4752 33.3273 11 H Isotropic = 29.2405 Anisotropy = 10.2787 XX= 30.8550 YX= 2.5416 ZX= 0.5399 XY= 1.8257 YY= 35.1587 ZY= -0.0624 XZ= 0.5338 YZ= -1.5554 ZZ= 21.7077 Eigenvalues: 21.6094 30.0191 36.0929 12 H Isotropic = 29.3237 Anisotropy = 7.9652 XX= 30.2961 YX= -0.3867 ZX= -2.1775 XY= -0.5218 YY= 23.5934 ZY= -1.5064 XZ= -0.6681 YZ= -0.7317 ZZ= 34.0815 Eigenvalues: 23.4214 29.9158 34.6338 13 H Isotropic = 29.4080 Anisotropy = 15.8233 XX= 33.0100 YX= -7.4756 ZX= 0.6768 XY= -6.3248 YY= 32.5667 ZY= -2.6455 XZ= 0.1029 YZ= -2.6702 ZZ= 22.6474 Eigenvalues: 21.7463 26.5209 39.9569 14 H Isotropic = 26.6540 Anisotropy = 13.6108 XX= 31.4802 YX= 5.1544 ZX= -0.0315 XY= 8.2394 YY= 24.9289 ZY= -2.9369 XZ= 0.7139 YZ= -1.5576 ZZ= 23.5528 Eigenvalues: 19.6258 24.6083 35.7278 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.52257 -19.17486 -19.12426 -14.30805 -10.31787 Alpha occ. eigenvalues -- -10.23265 -10.21777 -7.97913 -5.91268 -5.90895 Alpha occ. eigenvalues -- -5.90112 -1.15874 -1.06835 -0.93555 -0.81302 Alpha occ. eigenvalues -- -0.74180 -0.65668 -0.60958 -0.54275 -0.52170 Alpha occ. eigenvalues -- -0.49540 -0.47198 -0.46000 -0.43246 -0.42074 Alpha occ. eigenvalues -- -0.38831 -0.38128 -0.33891 -0.33165 -0.29587 Alpha occ. eigenvalues -- -0.25462 -0.23862 Alpha virt. eigenvalues -- 0.00419 0.05088 0.09588 0.10577 0.12707 Alpha virt. eigenvalues -- 0.15212 0.17647 0.20105 0.20604 0.23816 Alpha virt. eigenvalues -- 0.25246 0.26244 0.34672 0.44581 0.49062 Alpha virt. eigenvalues -- 0.52861 0.54172 0.55530 0.63692 0.66550 Alpha virt. eigenvalues -- 0.68176 0.72780 0.74425 0.76739 0.81215 Alpha virt. eigenvalues -- 0.82519 0.83976 0.84622 0.90491 0.95534 Alpha virt. eigenvalues -- 0.97053 0.99413 1.01761 1.04056 1.06682 Alpha virt. eigenvalues -- 1.09928 1.13448 1.17035 1.20973 1.26673 Alpha virt. eigenvalues -- 1.32081 1.33833 1.41323 1.45482 1.56191 Alpha virt. eigenvalues -- 1.59671 1.61712 1.66332 1.70196 1.91178 Alpha virt. eigenvalues -- 1.96488 2.04163 2.05723 2.07524 2.08567 Alpha virt. eigenvalues -- 2.10747 2.12678 2.18392 2.21734 2.26083 Alpha virt. eigenvalues -- 2.28758 2.36624 2.44157 2.50082 2.51101 Alpha virt. eigenvalues -- 2.59427 2.63478 2.69251 2.75831 2.76527 Alpha virt. eigenvalues -- 2.84660 2.89609 2.94033 3.16151 3.38252 Alpha virt. eigenvalues -- 3.58638 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.463182 2 C -0.178989 3 C 0.650816 4 O -0.495681 5 C -0.435225 6 S -0.001021 7 O -0.472221 8 H 0.204581 9 H 0.204854 10 H 0.229139 11 H 0.200699 12 H 0.188265 13 H 0.082110 14 H 0.285855 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.053748 2 C 0.050150 3 C 0.650816 4 O -0.495681 5 C -0.046261 6 S 0.081089 7 O -0.186366 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1127.0295 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1075 Y= -1.9215 Z= 0.0346 Tot= 2.8522 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H7N1O2S1\MILO\21-Dec-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_cysteine_3397\\0, 1\N,0,1.4868156742,-0.0603943362,-0.8104745625\C,0,0.0743929719,0.0860 132429,-0.5041020406\C,0,-0.3729385456,1.550737829,-0.4003935799\O,0,0 .3736833792,2.5024491917,-0.3479733703\C,0,-0.2674290587,-0.6356215469 ,0.8110000306\S,0,0.2659503773,-2.4007784347,0.7013541256\O,0,-1.72218 93124,1.6695202841,-0.3594726033\H,0,1.6752938647,0.2721424164,-1.7539 614979\H,0,2.0294331066,0.5409946149,-0.1908448201\H,0,-0.5069444791,- 0.3837767269,-1.3054946807\H,0,-1.3429614925,-0.586968187,0.9910208482 \H,0,0.247733627,-0.1486297742,1.6466451287\H,0,-0.6672327737,-2.86446 22403,1.5627773346\H,0,-1.9143423501,2.6233822498,-0.277945057\\Versio n=IA64L-G03RevC.02\State=1-A\HF=-717.8151528\RMSD=2.623e-09\Dipole=-0. 8338335,0.747456,0.0721141\PG=C01 [X(C3H7N1O2S1)]\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 21.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 00:44:00 2006.