Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadie ne_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- s-cis butadiene pm6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6352 1.52923 -0.2656 H 1.31254 0.70329 -0.20298 C -0.80299 1.38416 0.2656 H -1.12148 0.45777 0.69602 C -1.66661 2.42579 0.18977 H -1.35389 3.35464 -0.23959 H -2.66462 2.31899 0.56053 C 1.04586 2.6994 -0.81208 H 1.24607 3.54472 -0.18738 H 1.17031 2.77825 -1.87188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(3,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(1,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -180.0 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -105.9898 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 74.0102 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 74.0102 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -105.9898 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635195 1.529232 -0.265596 2 1 0 1.312541 0.703289 -0.202983 3 6 0 -0.802994 1.384161 0.265596 4 1 0 -1.121480 0.457768 0.696018 5 6 0 -1.666610 2.425787 0.189770 6 1 0 -1.353890 3.354637 -0.239585 7 1 0 -2.664624 2.318989 0.560528 8 6 0 1.045859 2.699395 -0.812075 9 1 0 1.246072 3.544717 -0.187378 10 1 0 1.170314 2.778249 -1.871884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 2.271265 2.606327 1.070000 0.000000 5 C 2.511867 3.463611 1.355200 2.103938 0.000000 6 H 2.699859 3.760431 2.107479 3.053066 1.070000 7 H 3.492135 4.360193 2.103938 2.421527 1.070000 8 C 1.355200 2.103938 2.511867 3.463611 2.904487 9 H 2.107479 2.842248 3.011953 3.989354 3.142922 10 H 2.103938 2.666630 3.225871 4.151032 3.524596 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 2.552623 3.974473 0.000000 9 H 2.607424 4.165971 1.070000 0.000000 10 H 3.060756 4.564460 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756175 0.640888 -0.015845 2 1 0 1.268864 1.579887 -0.034020 3 6 0 -0.783404 0.607335 -0.002698 4 1 0 -1.336749 1.523100 -0.011770 5 6 0 -1.439803 -0.578067 0.020322 6 1 0 -0.891908 -1.497103 0.029488 7 1 0 -2.509630 -0.595025 0.029363 8 6 0 1.463889 -0.514784 -0.004473 9 1 0 1.520713 -1.120316 -0.884815 10 1 0 1.967570 -0.822772 0.887911 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3542006 6.0726253 4.6981166 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5895325120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118640202660 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.02296 -0.93417 -0.79091 -0.68138 -0.60581 Alpha occ. eigenvalues -- -0.54298 -0.53264 -0.49185 -0.45536 -0.39970 Alpha occ. eigenvalues -- -0.30887 Alpha virt. eigenvalues -- -0.01421 0.05378 0.15060 0.19358 0.20952 Alpha virt. eigenvalues -- 0.21694 0.22246 0.23315 0.23410 0.23966 Alpha virt. eigenvalues -- 0.24483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069702 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125954 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862461 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.311773 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841591 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.853307 0.000000 0.000000 0.000000 8 C 0.000000 4.415062 0.000000 0.000000 9 H 0.000000 0.000000 0.832083 0.000000 10 H 0.000000 0.000000 0.000000 0.829812 Mulliken charges: 1 1 C -0.069702 2 H 0.141747 3 C -0.125954 4 H 0.137539 5 C -0.311773 6 H 0.158409 7 H 0.146693 8 C -0.415062 9 H 0.167917 10 H 0.170188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072045 3 C 0.011584 5 C -0.006671 8 C -0.076958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1877 Y= 0.2310 Z= -0.1159 Tot= 0.3195 N-N= 7.058953251200D+01 E-N=-1.143799139373D+02 KE=-1.302861793220D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.053215104 -0.007199312 0.018566544 2 1 -0.008602386 -0.017929948 -0.018679949 3 6 0.039673346 0.034310531 0.004481976 4 1 0.005558669 -0.008938405 0.000095001 5 6 0.020766643 -0.025991537 0.001072135 6 1 -0.005090719 0.007553063 -0.000343880 7 1 -0.005866448 0.005091979 -0.001773203 8 6 0.001987606 -0.000641208 0.003240781 9 1 -0.023402999 0.015185588 -0.005423330 10 1 0.028191393 -0.001440751 -0.001236075 ------------------------------------------------------------------- Cartesian Forces: Max 0.053215104 RMS 0.018009597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051317193 RMS 0.013810000 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-4.46400898D-02 EMin= 2.36824052D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09161548 RMS(Int)= 0.04724009 Iteration 2 RMS(Cart)= 0.05691855 RMS(Int)= 0.00327964 Iteration 3 RMS(Cart)= 0.00339619 RMS(Int)= 0.00033324 Iteration 4 RMS(Cart)= 0.00000885 RMS(Int)= 0.00033312 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00730 0.00000 0.01751 0.01751 2.03952 R2 2.91018 -0.05132 0.00000 -0.15559 -0.15559 2.75459 R3 2.56096 0.01475 0.00000 0.02525 0.02525 2.58621 R4 2.02201 0.00612 0.00000 0.01468 0.01468 2.03669 R5 2.56096 -0.01645 0.00000 -0.02817 -0.02817 2.53278 R6 2.02201 0.00521 0.00000 0.01249 0.01249 2.03450 R7 2.02201 0.00435 0.00000 0.01043 0.01043 2.03244 R8 2.02201 0.00445 0.00000 0.01068 0.01068 2.03268 R9 2.02201 0.00440 0.00000 0.01055 0.01055 2.03255 A1 2.09241 -0.01203 0.00000 -0.05440 -0.05460 2.03782 A2 2.09241 0.00410 0.00000 0.02444 0.02420 2.11662 A3 2.09836 0.00793 0.00000 0.02996 0.02974 2.12810 A4 2.09241 -0.01216 0.00000 -0.05547 -0.05569 2.03673 A5 2.09836 0.00714 0.00000 0.02697 0.02674 2.12509 A6 2.09241 0.00502 0.00000 0.02849 0.02823 2.12064 A7 2.09836 0.00572 0.00000 0.02794 0.02791 2.12627 A8 2.09241 0.00365 0.00000 0.01785 0.01782 2.11023 A9 2.09241 -0.00937 0.00000 -0.04579 -0.04582 2.04659 A10 2.09836 0.00495 0.00000 0.02419 0.02419 2.12254 A11 2.09241 0.00406 0.00000 0.01985 0.01985 2.11227 A12 2.09241 -0.00901 0.00000 -0.04404 -0.04404 2.04838 D1 0.00000 -0.00188 0.00000 -0.02949 -0.02856 -0.02856 D2 3.14159 0.00056 0.00000 0.01170 0.01164 -3.12995 D3 -3.14159 0.00046 0.00000 0.00992 0.00997 -3.13162 D4 0.00000 0.00290 0.00000 0.05111 0.05017 0.05017 D5 -1.84987 -0.02260 0.00000 -0.31291 -0.31249 -2.16236 D6 1.29172 -0.02263 0.00000 -0.31337 -0.31295 0.97877 D7 1.29172 -0.02493 0.00000 -0.35232 -0.35274 0.93898 D8 -1.84987 -0.02497 0.00000 -0.35279 -0.35321 -2.20308 D9 0.00000 -0.00169 0.00000 -0.02717 -0.02764 -0.02764 D10 3.14159 -0.00276 0.00000 -0.04215 -0.04262 3.09897 D11 3.14159 0.00075 0.00000 0.01402 0.01449 -3.12710 D12 0.00000 -0.00032 0.00000 -0.00096 -0.00049 -0.00049 Item Value Threshold Converged? Maximum Force 0.051317 0.000450 NO RMS Force 0.013810 0.000300 NO Maximum Displacement 0.513784 0.001800 NO RMS Displacement 0.141100 0.001200 NO Predicted change in Energy=-3.332212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571781 1.522340 -0.293748 2 1 0 1.199029 0.646172 -0.232861 3 6 0 -0.770784 1.408257 0.262395 4 1 0 -1.046670 0.448876 0.668678 5 6 0 -1.637563 2.429985 0.228543 6 1 0 -1.371704 3.386480 -0.188017 7 1 0 -2.637790 2.318707 0.607893 8 6 0 1.037329 2.693714 -0.826771 9 1 0 1.014560 3.614396 -0.271027 10 1 0 1.442197 2.727296 -1.822677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079267 0.000000 3 C 1.457667 2.169382 0.000000 4 H 2.167481 2.427934 1.077771 0.000000 5 C 2.444957 3.382476 1.340292 2.113685 0.000000 6 H 2.695058 3.757655 2.115974 3.077189 1.076608 7 H 3.427610 4.269125 2.105706 2.455936 1.075520 8 C 1.368563 2.138061 2.471428 3.408624 2.887610 9 H 2.138520 2.974195 2.887740 3.892586 2.947229 10 H 2.132408 2.630156 3.314313 4.194342 3.712253 6 7 8 9 10 6 H 0.000000 7 H 1.837549 0.000000 8 C 2.586769 3.963003 0.000000 9 H 2.398561 3.973786 1.075650 0.000000 10 H 3.320343 4.766645 1.075581 1.837780 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706159 0.632636 -0.013537 2 1 0 1.164438 1.609124 -0.049155 3 6 0 -0.750902 0.590918 -0.018417 4 1 0 -1.262420 1.539501 -0.029764 5 6 0 -1.423683 -0.566981 0.036523 6 1 0 -0.917712 -1.516961 0.061352 7 1 0 -2.498555 -0.580253 0.071411 8 6 0 1.462927 -0.507654 -0.010963 9 1 0 1.326407 -1.276630 -0.750599 10 1 0 2.220836 -0.668299 0.735121 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8423654 6.2576985 4.7997469 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.9772126206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.013462 -0.007465 -0.001552 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.840358091075E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004439034 0.020151258 -0.004217704 2 1 -0.003225823 -0.009982690 -0.018326956 3 6 0.007358314 0.011522269 0.012843259 4 1 -0.000981655 -0.006406262 0.002494874 5 6 0.000029729 -0.007581622 0.001131494 6 1 -0.003898466 0.003631519 0.000598398 7 1 -0.003299648 0.004081845 -0.000541469 8 6 -0.002637759 -0.020872891 0.008642637 9 1 -0.017081199 0.006221113 -0.009482108 10 1 0.019297473 -0.000764540 0.006857575 ------------------------------------------------------------------- Cartesian Forces: Max 0.020872891 RMS 0.009596270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017700788 RMS 0.007738230 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.46D-02 DEPred=-3.33D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 5.0454D-01 2.1063D+00 Trust test= 1.04D+00 RLast= 7.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01506 0.01521 0.01948 0.02681 Eigenvalues --- 0.02682 0.02693 0.15324 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16290 0.21129 0.22009 Eigenvalues --- 0.34271 0.36967 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37636 0.53814 0.60790 RFO step: Lambda=-2.23800994D-02 EMin= 2.36730577D-03 Quartic linear search produced a step of 0.91749. Iteration 1 RMS(Cart)= 0.12161963 RMS(Int)= 0.11527388 Iteration 2 RMS(Cart)= 0.08195269 RMS(Int)= 0.04603285 Iteration 3 RMS(Cart)= 0.05332987 RMS(Int)= 0.00292389 Iteration 4 RMS(Cart)= 0.00302981 RMS(Int)= 0.00031261 Iteration 5 RMS(Cart)= 0.00000720 RMS(Int)= 0.00031253 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03952 0.00520 0.01607 0.01023 0.02629 2.06581 R2 2.75459 0.00662 -0.14275 0.13713 -0.00562 2.74897 R3 2.58621 -0.01568 0.02317 -0.06108 -0.03791 2.54830 R4 2.03669 0.00689 0.01347 0.01903 0.03251 2.06920 R5 2.53278 0.00471 -0.02585 0.03111 0.00526 2.53804 R6 2.03450 0.00203 0.01146 0.00040 0.01186 2.04635 R7 2.03244 0.00246 0.00957 0.00346 0.01303 2.04547 R8 2.03268 0.00079 0.00980 -0.00357 0.00622 2.03891 R9 2.03255 0.00089 0.00968 -0.00307 0.00661 2.03916 A1 2.03782 -0.00377 -0.05009 0.01383 -0.03645 2.00137 A2 2.11662 -0.00427 0.02220 -0.04650 -0.02451 2.09211 A3 2.12810 0.00804 0.02729 0.03397 0.06106 2.18915 A4 2.03673 -0.00586 -0.05109 -0.00196 -0.05328 1.98345 A5 2.12509 0.01003 0.02453 0.04922 0.07350 2.19859 A6 2.12064 -0.00418 0.02590 -0.04657 -0.02095 2.09969 A7 2.12627 0.00355 0.02561 0.01192 0.03749 2.16375 A8 2.11023 0.00296 0.01635 0.01380 0.03011 2.14035 A9 2.04659 -0.00651 -0.04204 -0.02546 -0.06753 1.97906 A10 2.12254 0.00225 0.02219 0.00287 0.02506 2.14760 A11 2.11227 0.00217 0.01821 0.00527 0.02349 2.13575 A12 2.04838 -0.00442 -0.04041 -0.00814 -0.04855 1.99982 D1 -0.02856 0.00012 -0.02620 0.04779 0.02247 -0.00609 D2 -3.12995 0.00080 0.01068 0.02986 0.04045 -3.08950 D3 -3.13162 0.00033 0.00915 0.01076 0.02002 -3.11161 D4 0.05017 0.00101 0.04603 -0.00717 0.03799 0.08817 D5 -2.16236 -0.01741 -0.28670 -0.24230 -0.52864 -2.69100 D6 0.97877 -0.01751 -0.28713 -0.24512 -0.53188 0.44688 D7 0.93898 -0.01760 -0.32363 -0.20219 -0.52619 0.41279 D8 -2.20308 -0.01770 -0.32406 -0.20501 -0.52944 -2.73252 D9 -0.02764 -0.00073 -0.02536 0.00476 -0.02106 -0.04869 D10 3.09897 -0.00060 -0.03910 0.02527 -0.01428 3.08469 D11 -3.12710 -0.00001 0.01329 -0.01519 -0.00145 -3.12855 D12 -0.00049 0.00012 -0.00045 0.00532 0.00533 0.00483 Item Value Threshold Converged? Maximum Force 0.017701 0.000450 NO RMS Force 0.007738 0.000300 NO Maximum Displacement 0.828645 0.001800 NO RMS Displacement 0.227555 0.001200 NO Predicted change in Energy=-2.938834D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549749 1.545390 -0.353178 2 1 0 1.123338 0.614828 -0.343467 3 6 0 -0.770812 1.450985 0.249596 4 1 0 -1.010898 0.451479 0.626841 5 6 0 -1.683029 2.434945 0.309019 6 1 0 -1.513526 3.440140 -0.056341 7 1 0 -2.671307 2.290260 0.726144 8 6 0 1.098578 2.667314 -0.861633 9 1 0 0.797594 3.658521 -0.559917 10 1 0 1.880697 2.642362 -1.604653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093181 0.000000 3 C 1.454693 2.153761 0.000000 4 H 2.143057 2.350137 1.094973 0.000000 5 C 2.493013 3.407971 1.343075 2.118233 0.000000 6 H 2.816965 3.875291 2.145218 3.106681 1.082883 7 H 3.477782 4.283745 2.131516 2.479503 1.082414 8 C 1.348500 2.117028 2.491768 3.402259 3.026841 9 H 2.137637 3.068718 2.826381 3.868353 2.899255 10 H 2.130953 2.505010 3.447915 4.259208 4.050347 6 7 8 9 10 6 H 0.000000 7 H 1.809686 0.000000 8 C 2.840571 4.107948 0.000000 9 H 2.375407 3.944536 1.078942 0.000000 10 H 3.815032 5.126141 1.079079 1.815810 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725943 0.583561 -0.002350 2 1 0 1.175985 1.579770 -0.011026 3 6 0 -0.728491 0.574102 -0.028119 4 1 0 -1.173875 1.574229 -0.046713 5 6 0 -1.511497 -0.515412 0.032798 6 1 0 -1.134915 -1.530169 0.065803 7 1 0 -2.591955 -0.456868 0.061105 8 6 0 1.515042 -0.509930 -0.009598 9 1 0 1.194123 -1.464571 -0.396621 10 1 0 2.524654 -0.496324 0.371070 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4925677 5.8294322 4.5654011 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6171689519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.012634 -0.003824 0.012115 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.545099147544E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012333676 0.012948867 -0.004015188 2 1 -0.003194322 -0.003039173 -0.009449447 3 6 -0.010170566 0.006140868 0.007516602 4 1 -0.001251792 0.000316487 0.001403971 5 6 0.005626465 -0.005639613 -0.000458598 6 1 0.000190118 -0.001775796 0.000545665 7 1 0.001325232 0.000421524 -0.000318445 8 6 -0.005093558 -0.010906818 0.005684327 9 1 -0.006194019 0.000649655 -0.007711824 10 1 0.006428766 0.000884000 0.006802937 ------------------------------------------------------------------- Cartesian Forces: Max 0.012948867 RMS 0.005997209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011576363 RMS 0.004236897 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.95D-02 DEPred=-2.94D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 8.4853D-01 3.2208D+00 Trust test= 1.00D+00 RLast= 1.07D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01464 0.01530 0.01947 0.02681 Eigenvalues --- 0.02683 0.02695 0.15446 0.15994 0.16000 Eigenvalues --- 0.16000 0.16042 0.16292 0.21758 0.22076 Eigenvalues --- 0.34302 0.36950 0.37230 0.37230 0.37230 Eigenvalues --- 0.37261 0.37581 0.54306 0.60279 RFO step: Lambda=-3.61697978D-03 EMin= 2.37480371D-03 Quartic linear search produced a step of 0.65726. Iteration 1 RMS(Cart)= 0.08842788 RMS(Int)= 0.07618080 Iteration 2 RMS(Cart)= 0.07807798 RMS(Int)= 0.01046984 Iteration 3 RMS(Cart)= 0.01022194 RMS(Int)= 0.00041358 Iteration 4 RMS(Cart)= 0.00011978 RMS(Int)= 0.00039659 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06581 0.00083 0.01728 -0.00472 0.01256 2.07838 R2 2.74897 0.00752 -0.00369 0.02482 0.02112 2.77009 R3 2.54830 -0.01158 -0.02492 -0.01637 -0.04129 2.50701 R4 2.06920 0.00047 0.02137 -0.00918 0.01219 2.08139 R5 2.53804 -0.00998 0.00346 -0.03613 -0.03267 2.50537 R6 2.04635 -0.00180 0.00779 -0.01100 -0.00321 2.04315 R7 2.04547 -0.00139 0.00856 -0.00995 -0.00138 2.04408 R8 2.03891 0.00017 0.00409 -0.00036 0.00373 2.04263 R9 2.03916 -0.00005 0.00434 -0.00147 0.00288 2.04204 A1 2.00137 0.00079 -0.02395 0.01621 -0.00877 1.99260 A2 2.09211 0.00039 -0.01611 0.01642 -0.00072 2.09139 A3 2.18915 -0.00115 0.04013 -0.03007 0.00903 2.19818 A4 1.98345 0.00297 -0.03502 0.04381 0.00804 1.99149 A5 2.19859 -0.00254 0.04831 -0.04563 0.00193 2.20052 A6 2.09969 -0.00040 -0.01377 0.00593 -0.00859 2.09110 A7 2.16375 -0.00077 0.02464 -0.02093 0.00367 2.16742 A8 2.14035 0.00056 0.01979 -0.00551 0.01424 2.15458 A9 1.97906 0.00021 -0.04439 0.02652 -0.01790 1.96116 A10 2.14760 0.00070 0.01647 -0.00115 0.01527 2.16287 A11 2.13575 0.00063 0.01544 -0.00171 0.01367 2.14942 A12 1.99982 -0.00133 -0.03191 0.00293 -0.02904 1.97079 D1 -0.00609 0.00093 0.01477 0.05281 0.06767 0.06158 D2 -3.08950 0.00027 0.02658 -0.02998 -0.00368 -3.09318 D3 -3.11161 0.00001 0.01316 -0.03062 -0.01719 -3.12879 D4 0.08817 -0.00065 0.02497 -0.11342 -0.08854 -0.00037 D5 -2.69100 -0.00891 -0.34745 -0.12049 -0.46801 3.12418 D6 0.44688 -0.00854 -0.34958 -0.09794 -0.44759 -0.00071 D7 0.41279 -0.00794 -0.34584 -0.03313 -0.37890 0.03389 D8 -2.73252 -0.00757 -0.34798 -0.01058 -0.35848 -3.09100 D9 -0.04869 0.00033 -0.01384 0.04881 0.03479 -0.01390 D10 3.08469 0.00064 -0.00939 0.06089 0.05133 3.13602 D11 -3.12855 -0.00047 -0.00095 -0.04003 -0.04080 3.11384 D12 0.00483 -0.00016 0.00350 -0.02794 -0.02426 -0.01943 Item Value Threshold Converged? Maximum Force 0.011576 0.000450 NO RMS Force 0.004237 0.000300 NO Maximum Displacement 0.587892 0.001800 NO RMS Displacement 0.170240 0.001200 NO Predicted change in Energy=-8.410417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549276 1.554917 -0.368735 2 1 0 1.095715 0.601794 -0.419595 3 6 0 -0.787296 1.449525 0.223926 4 1 0 -1.037562 0.442407 0.592993 5 6 0 -1.664236 2.435470 0.352739 6 1 0 -1.483408 3.454166 0.038853 7 1 0 -2.643722 2.308371 0.793746 8 6 0 1.093801 2.655354 -0.871258 9 1 0 0.610154 3.622031 -0.871016 10 1 0 2.067662 2.672188 -1.339243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099830 0.000000 3 C 1.465871 2.162983 0.000000 4 H 2.163481 2.366772 1.101422 0.000000 5 C 2.489083 3.402381 1.325785 2.103032 0.000000 6 H 2.811597 3.872735 2.130120 3.094599 1.081186 7 H 3.480559 4.285790 2.123354 2.470197 1.081682 8 C 1.326650 2.102644 2.488368 3.403509 3.025439 9 H 2.128134 3.092148 2.805628 3.868889 2.842244 10 H 2.120302 2.465150 3.476951 4.283443 4.104376 6 7 8 9 10 6 H 0.000000 7 H 1.796952 0.000000 8 C 2.847527 4.106302 0.000000 9 H 2.288896 3.883922 1.080915 0.000000 10 H 3.888540 5.184511 1.080601 1.801601 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733664 0.569626 -0.007038 2 1 0 1.183965 1.572187 0.034487 3 6 0 -0.732200 0.569470 -0.002491 4 1 0 -1.182179 1.574628 -0.019986 5 6 0 -1.512845 -0.502083 0.005956 6 1 0 -1.147736 -1.519726 -0.001889 7 1 0 -2.593360 -0.452509 0.014061 8 6 0 1.512580 -0.504281 -0.003021 9 1 0 1.141031 -1.519068 -0.026178 10 1 0 2.591090 -0.451904 0.039070 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1359938 5.8208449 4.5643521 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7334251810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001363 -0.000471 0.001337 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.473041227081E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002573349 -0.012077561 -0.000388434 2 1 -0.000815041 0.001256103 0.001510498 3 6 0.005771680 -0.011662004 0.003565909 4 1 0.000771034 0.001648797 -0.001713036 5 6 -0.007965546 0.010506275 0.001324747 6 1 0.000248471 0.000059992 -0.000821580 7 1 0.000228399 -0.000467165 -0.000006950 8 6 0.003568054 0.009912284 -0.004484441 9 1 0.000008226 0.000471722 0.000235704 10 1 0.000758073 0.000351557 0.000777583 ------------------------------------------------------------------- Cartesian Forces: Max 0.012077561 RMS 0.004671599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012511988 RMS 0.003158696 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.21D-03 DEPred=-8.41D-03 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-01 DXNew= 1.4270D+00 2.5384D+00 Trust test= 8.57D-01 RLast= 8.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01507 0.01629 0.01929 0.02683 Eigenvalues --- 0.02693 0.02720 0.15448 0.15997 0.16000 Eigenvalues --- 0.16000 0.16032 0.16326 0.21647 0.22038 Eigenvalues --- 0.34164 0.36966 0.37230 0.37230 0.37230 Eigenvalues --- 0.37263 0.37629 0.58731 0.60834 RFO step: Lambda=-8.89677188D-04 EMin= 2.37700138D-03 Quartic linear search produced a step of -0.04670. Iteration 1 RMS(Cart)= 0.02092103 RMS(Int)= 0.00056134 Iteration 2 RMS(Cart)= 0.00067204 RMS(Int)= 0.00025079 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00025079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07838 -0.00156 -0.00059 -0.00350 -0.00409 2.07429 R2 2.77009 0.00181 -0.00099 0.01299 0.01201 2.78210 R3 2.50701 0.01200 0.00193 0.01650 0.01843 2.52543 R4 2.08139 -0.00226 -0.00057 -0.00529 -0.00586 2.07552 R5 2.50537 0.01251 0.00153 0.01939 0.02092 2.52629 R6 2.04315 0.00034 0.00015 0.00001 0.00016 2.04331 R7 2.04408 -0.00015 0.00006 -0.00100 -0.00094 2.04314 R8 2.04263 0.00042 -0.00017 0.00106 0.00089 2.04352 R9 2.04204 0.00035 -0.00013 0.00080 0.00067 2.04271 A1 1.99260 0.00001 0.00041 0.00097 0.00058 1.99318 A2 2.09139 0.00147 0.00003 0.00818 0.00742 2.09881 A3 2.19818 -0.00142 -0.00042 -0.00611 -0.00733 2.19085 A4 1.99149 0.00018 -0.00038 0.00285 0.00244 1.99393 A5 2.20052 -0.00172 -0.00009 -0.00885 -0.00897 2.19155 A6 2.09110 0.00155 0.00040 0.00621 0.00657 2.09767 A7 2.16742 -0.00030 -0.00017 -0.00265 -0.00286 2.16456 A8 2.15458 -0.00035 -0.00066 -0.00146 -0.00217 2.15242 A9 1.96116 0.00066 0.00084 0.00422 0.00502 1.96617 A10 2.16287 0.00003 -0.00071 0.00088 -0.00003 2.16284 A11 2.14942 0.00013 -0.00064 0.00148 0.00065 2.15008 A12 1.97079 -0.00015 0.00136 -0.00187 -0.00071 1.97008 D1 0.06158 -0.00099 -0.00316 -0.05269 -0.05575 0.00582 D2 -3.09318 -0.00049 0.00017 -0.03370 -0.03345 -3.12663 D3 -3.12879 0.00046 0.00080 0.02061 0.02133 -3.10746 D4 -0.00037 0.00096 0.00413 0.03960 0.04364 0.04327 D5 3.12418 0.00100 0.02186 0.01871 0.04064 -3.11837 D6 -0.00071 -0.00018 0.02090 -0.01968 0.00130 0.00059 D7 0.03389 -0.00048 0.01770 -0.05817 -0.04056 -0.00667 D8 -3.09100 -0.00166 0.01674 -0.09656 -0.07989 3.11229 D9 -0.01390 0.00028 -0.00162 0.00846 0.00682 -0.00708 D10 3.13602 -0.00027 -0.00240 -0.00816 -0.01056 3.12545 D11 3.11384 0.00079 0.00191 0.02841 0.03032 -3.13903 D12 -0.01943 0.00024 0.00113 0.01179 0.01293 -0.00650 Item Value Threshold Converged? Maximum Force 0.012512 0.000450 NO RMS Force 0.003159 0.000300 NO Maximum Displacement 0.053972 0.001800 NO RMS Displacement 0.020997 0.001200 NO Predicted change in Energy=-4.703131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541250 1.539129 -0.396049 2 1 0 1.100742 0.594981 -0.416669 3 6 0 -0.788283 1.439278 0.228301 4 1 0 -1.040057 0.435061 0.594999 5 6 0 -1.663329 2.441505 0.358734 6 1 0 -1.481288 3.451641 0.018685 7 1 0 -2.637997 2.323876 0.811667 8 6 0 1.088616 2.656901 -0.882819 9 1 0 0.600071 3.621595 -0.873759 10 1 0 2.080659 2.692256 -1.310682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097667 0.000000 3 C 1.472224 2.167312 0.000000 4 H 2.168334 2.373198 1.098320 0.000000 5 C 2.498829 3.413355 1.336853 2.114262 0.000000 6 H 2.814315 3.875167 2.138645 3.102672 1.081271 7 H 3.490275 4.298379 2.131729 2.483541 1.081186 8 C 1.336402 2.113991 2.497989 3.413468 3.026723 9 H 2.137366 3.101612 2.811508 3.873147 2.834543 10 H 2.129797 2.481544 3.488446 4.297140 4.106978 6 7 8 9 10 6 H 0.000000 7 H 1.799625 0.000000 8 C 2.837028 4.107290 0.000000 9 H 2.270990 3.874251 1.081385 0.000000 10 H 3.877028 5.187078 1.080956 1.801863 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736614 0.577510 0.012084 2 1 0 1.186953 1.578542 0.013058 3 6 0 -0.735468 0.578003 -0.008351 4 1 0 -1.185928 1.579547 -0.025716 5 6 0 -1.513637 -0.508967 0.002852 6 1 0 -1.137091 -1.522370 0.022241 7 1 0 -2.593972 -0.466093 0.001580 8 6 0 1.513081 -0.510085 -0.002195 9 1 0 1.133412 -1.522376 -0.024809 10 1 0 2.593087 -0.466008 -0.012693 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7379211 5.8112050 4.5396131 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6030873158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000011 -0.000095 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470106869226E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257936 0.000711111 0.002669948 2 1 -0.001321315 0.001168864 -0.000731040 3 6 -0.000223578 0.000331761 -0.001618471 4 1 0.000715748 0.001796884 -0.000585645 5 6 0.001446184 -0.001130110 -0.000928370 6 1 0.000526391 -0.000497891 -0.000042303 7 1 0.000820073 -0.000490784 0.000309877 8 6 -0.000700394 -0.000701811 0.001835252 9 1 -0.000356159 -0.000638072 -0.000392532 10 1 -0.000649014 -0.000549951 -0.000516717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669948 RMS 0.001000126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004182086 RMS 0.001262967 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.93D-04 DEPred=-4.70D-04 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.4000D+00 4.1095D-01 Trust test= 6.24D-01 RLast= 1.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01524 0.01887 0.01955 0.02662 Eigenvalues --- 0.02688 0.03079 0.15160 0.15983 0.16000 Eigenvalues --- 0.16000 0.16031 0.16238 0.20629 0.22031 Eigenvalues --- 0.35089 0.36264 0.37230 0.37230 0.37233 Eigenvalues --- 0.37257 0.37303 0.59757 0.66852 RFO step: Lambda=-1.05498466D-04 EMin= 2.38278084D-03 Quartic linear search produced a step of -0.26687. Iteration 1 RMS(Cart)= 0.01283182 RMS(Int)= 0.00014742 Iteration 2 RMS(Cart)= 0.00022452 RMS(Int)= 0.00003292 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07429 -0.00167 0.00109 -0.00501 -0.00392 2.07037 R2 2.78210 -0.00418 -0.00320 -0.00560 -0.00880 2.77330 R3 2.52543 -0.00262 -0.00492 0.00417 -0.00075 2.52468 R4 2.07552 -0.00200 0.00156 -0.00625 -0.00469 2.07083 R5 2.52629 -0.00348 -0.00558 0.00461 -0.00097 2.52532 R6 2.04331 -0.00036 -0.00004 -0.00049 -0.00054 2.04277 R7 2.04314 -0.00056 0.00025 -0.00132 -0.00107 2.04207 R8 2.04352 -0.00041 -0.00024 -0.00056 -0.00080 2.04272 R9 2.04271 -0.00041 -0.00018 -0.00061 -0.00079 2.04192 A1 1.99318 0.00036 -0.00016 0.00140 0.00134 1.99452 A2 2.09881 0.00066 -0.00198 0.00464 0.00275 2.10156 A3 2.19085 -0.00099 0.00196 -0.00579 -0.00375 2.18711 A4 1.99393 0.00032 -0.00065 0.00126 0.00062 1.99455 A5 2.19155 -0.00108 0.00239 -0.00634 -0.00394 2.18760 A6 2.09767 0.00076 -0.00175 0.00511 0.00336 2.10103 A7 2.16456 -0.00039 0.00076 -0.00269 -0.00193 2.16263 A8 2.15242 -0.00050 0.00058 -0.00326 -0.00268 2.14974 A9 1.96617 0.00089 -0.00134 0.00598 0.00464 1.97082 A10 2.16284 -0.00024 0.00001 -0.00133 -0.00137 2.16147 A11 2.15008 -0.00025 -0.00017 -0.00105 -0.00127 2.14881 A12 1.97008 0.00051 0.00019 0.00268 0.00282 1.97290 D1 0.00582 0.00063 0.01488 0.02278 0.03762 0.04344 D2 -3.12663 0.00034 0.00893 0.01895 0.02785 -3.09878 D3 -3.10746 -0.00024 -0.00569 0.01198 0.00631 -3.10115 D4 0.04327 -0.00053 -0.01165 0.00815 -0.00346 0.03982 D5 -3.11837 -0.00098 -0.01084 -0.01288 -0.02376 3.14106 D6 0.00059 0.00025 -0.00035 0.00440 0.00402 0.00461 D7 -0.00667 -0.00006 0.01082 -0.00155 0.00931 0.00264 D8 3.11229 0.00116 0.02132 0.01573 0.03708 -3.13381 D9 -0.00708 0.00011 -0.00182 0.00796 0.00614 -0.00093 D10 3.12545 0.00056 0.00282 0.01370 0.01653 -3.14120 D11 -3.13903 -0.00020 -0.00809 0.00394 -0.00416 3.14000 D12 -0.00650 0.00026 -0.00345 0.00969 0.00623 -0.00027 Item Value Threshold Converged? Maximum Force 0.004182 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.031104 0.001800 NO RMS Displacement 0.012936 0.001200 NO Predicted change in Energy=-9.572314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543484 1.539121 -0.384860 2 1 0 1.093608 0.592596 -0.427016 3 6 0 -0.786071 1.437504 0.228090 4 1 0 -1.035066 0.437629 0.601067 5 6 0 -1.659850 2.441236 0.349898 6 1 0 -1.473435 3.448370 0.004257 7 1 0 -2.631494 2.326871 0.808769 8 6 0 1.086766 2.659250 -0.869691 9 1 0 0.594365 3.621469 -0.857299 10 1 0 2.068077 2.692177 -1.320805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095593 0.000000 3 C 1.467566 2.162459 0.000000 4 H 2.162673 2.369013 1.095838 0.000000 5 C 2.491658 3.406259 1.336340 2.113737 0.000000 6 H 2.804390 3.864085 2.136855 3.100469 1.080988 7 H 3.482210 4.290835 2.129260 2.482128 1.080618 8 C 1.336004 2.113544 2.491045 3.406010 3.013109 9 H 2.135874 3.099751 2.802387 3.862475 2.816338 10 H 2.128360 2.481268 3.481299 4.290230 4.092879 6 7 8 9 10 6 H 0.000000 7 H 1.801694 0.000000 8 C 2.818000 4.093063 0.000000 9 H 2.246784 3.854599 1.080961 0.000000 10 H 3.856154 5.172476 1.080536 1.802844 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734106 0.579221 0.006982 2 1 0 1.184482 1.577596 0.034055 3 6 0 -0.733386 0.579465 -0.007736 4 1 0 -1.183580 1.578236 -0.033084 5 6 0 -1.506732 -0.510276 0.006559 6 1 0 -1.124135 -1.521021 0.030008 7 1 0 -2.586503 -0.469202 -0.005450 8 6 0 1.506348 -0.510900 -0.006628 9 1 0 1.121776 -1.520803 -0.032638 10 1 0 2.585944 -0.469868 0.012049 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6851267 5.8595166 4.5666317 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6831760512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000013 -0.000062 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469191434971E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750401 0.000455220 -0.000829638 2 1 -0.000124054 0.000513507 0.000016032 3 6 -0.001323783 0.000690595 0.000821755 4 1 -0.000002224 0.000605596 -0.000235119 5 6 0.000741623 -0.000732568 -0.000023366 6 1 0.000197443 -0.000275372 -0.000114970 7 1 0.000222262 -0.000296278 -0.000082551 8 6 -0.000449809 -0.000668138 -0.000026300 9 1 0.000003118 -0.000170564 0.000157549 10 1 -0.000014976 -0.000121998 0.000316607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323783 RMS 0.000491343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001759083 RMS 0.000423800 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -9.15D-05 DEPred=-9.57D-05 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 2.4000D+00 2.0926D-01 Trust test= 9.56D-01 RLast= 6.98D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.01525 0.01904 0.01993 0.02626 Eigenvalues --- 0.02686 0.03762 0.13864 0.15974 0.16000 Eigenvalues --- 0.16003 0.16034 0.16333 0.20479 0.22030 Eigenvalues --- 0.33615 0.37146 0.37230 0.37230 0.37231 Eigenvalues --- 0.37261 0.38422 0.59841 0.65228 RFO step: Lambda=-2.03739056D-05 EMin= 2.30642883D-03 Quartic linear search produced a step of -0.05199. Iteration 1 RMS(Cart)= 0.00948983 RMS(Int)= 0.00004486 Iteration 2 RMS(Cart)= 0.00007817 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07037 -0.00051 0.00020 -0.00214 -0.00194 2.06843 R2 2.77330 0.00030 0.00046 -0.00027 0.00018 2.77348 R3 2.52468 -0.00116 0.00004 -0.00184 -0.00180 2.52288 R4 2.07083 -0.00063 0.00024 -0.00265 -0.00240 2.06843 R5 2.52532 -0.00176 0.00005 -0.00277 -0.00272 2.52260 R6 2.04277 -0.00019 0.00003 -0.00059 -0.00056 2.04221 R7 2.04207 -0.00020 0.00006 -0.00076 -0.00070 2.04137 R8 2.04272 -0.00015 0.00004 -0.00052 -0.00048 2.04224 R9 2.04192 -0.00015 0.00004 -0.00052 -0.00048 2.04143 A1 1.99452 0.00017 -0.00007 0.00124 0.00118 1.99569 A2 2.10156 -0.00011 -0.00014 -0.00003 -0.00017 2.10139 A3 2.18711 -0.00006 0.00019 -0.00120 -0.00101 2.18610 A4 1.99455 0.00021 -0.00003 0.00134 0.00131 1.99586 A5 2.18760 -0.00014 0.00021 -0.00161 -0.00140 2.18620 A6 2.10103 -0.00007 -0.00017 0.00027 0.00009 2.10112 A7 2.16263 -0.00018 0.00010 -0.00154 -0.00145 2.16119 A8 2.14974 -0.00023 0.00014 -0.00192 -0.00178 2.14795 A9 1.97082 0.00041 -0.00024 0.00347 0.00323 1.97404 A10 2.16147 -0.00007 0.00007 -0.00070 -0.00063 2.16084 A11 2.14881 -0.00014 0.00007 -0.00103 -0.00097 2.14784 A12 1.97290 0.00021 -0.00015 0.00175 0.00160 1.97450 D1 0.04344 -0.00008 -0.00196 0.01205 0.01010 0.05354 D2 -3.09878 0.00000 -0.00145 0.01539 0.01394 -3.08484 D3 -3.10115 0.00007 -0.00033 0.01676 0.01643 -3.08472 D4 0.03982 0.00015 0.00018 0.02009 0.02027 0.06009 D5 3.14106 0.00017 0.00124 0.00394 0.00517 -3.13696 D6 0.00461 -0.00014 -0.00021 -0.00204 -0.00225 0.00236 D7 0.00264 0.00001 -0.00048 -0.00104 -0.00152 0.00111 D8 -3.13381 -0.00030 -0.00193 -0.00702 -0.00895 3.14042 D9 -0.00093 0.00003 -0.00032 0.00150 0.00118 0.00024 D10 -3.14120 -0.00009 -0.00086 -0.00106 -0.00192 3.14006 D11 3.14000 0.00012 0.00022 0.00502 0.00523 -3.13796 D12 -0.00027 -0.00001 -0.00032 0.00246 0.00214 0.00187 Item Value Threshold Converged? Maximum Force 0.001759 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.028769 0.001800 NO RMS Displacement 0.009486 0.001200 NO Predicted change in Energy=-1.046745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541043 1.538150 -0.389661 2 1 0 1.088739 0.591730 -0.438593 3 6 0 -0.784985 1.438376 0.231410 4 1 0 -1.031372 0.442108 0.611957 5 6 0 -1.659087 2.440623 0.347224 6 1 0 -1.475357 3.443537 -0.010967 7 1 0 -2.628180 2.326941 0.810758 8 6 0 1.085665 2.659393 -0.867743 9 1 0 0.596764 3.622898 -0.844132 10 1 0 2.067154 2.692466 -1.317844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094567 0.000000 3 C 1.467663 2.162535 0.000000 4 H 2.162645 2.370846 1.094565 0.000000 5 C 2.489584 3.403889 1.334903 2.111439 0.000000 6 H 2.799960 3.858790 2.134486 3.097376 1.080691 7 H 3.479536 4.288044 2.126631 2.478289 1.080245 8 C 1.335051 2.111731 2.489649 3.404072 3.009595 9 H 2.134437 3.097496 2.799671 3.858555 2.811755 10 H 2.126731 2.478603 3.479602 4.288252 4.089101 6 7 8 9 10 6 H 0.000000 7 H 1.803058 0.000000 8 C 2.812078 4.089075 0.000000 9 H 2.240540 3.849471 1.080705 0.000000 10 H 3.849860 5.168241 1.080281 1.803373 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733735 0.579213 0.011774 2 1 0 1.184410 1.576120 0.045597 3 6 0 -0.733739 0.579141 -0.011792 4 1 0 -1.184672 1.575923 -0.045840 5 6 0 -1.504735 -0.510406 0.008630 6 1 0 -1.119473 -1.519422 0.045416 7 1 0 -2.584054 -0.469134 -0.008562 8 6 0 1.504811 -0.510461 -0.008542 9 1 0 1.119202 -1.519334 -0.046006 10 1 0 2.584157 -0.469079 0.008974 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7052557 5.8702096 4.5746793 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7132521066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000008 -0.000133 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469091172093E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359625 -0.000232993 0.000002238 2 1 -0.000022562 -0.000058219 -0.000111116 3 6 -0.000166039 -0.000432841 0.000091584 4 1 0.000048111 -0.000037629 0.000098905 5 6 -0.000435558 0.000407224 -0.000000798 6 1 0.000030015 0.000049847 -0.000003965 7 1 -0.000061863 -0.000029900 0.000053412 8 6 0.000234797 0.000314415 -0.000047446 9 1 -0.000025870 0.000031417 -0.000050922 10 1 0.000039345 -0.000011322 -0.000031892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435558 RMS 0.000179479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632987 RMS 0.000181474 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.00D-05 DEPred=-1.05D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 2.4000D+00 1.0286D-01 Trust test= 9.58D-01 RLast= 3.43D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.01528 0.01898 0.02003 0.02655 Eigenvalues --- 0.02686 0.04058 0.13493 0.15967 0.16000 Eigenvalues --- 0.16002 0.16033 0.16427 0.20780 0.22018 Eigenvalues --- 0.32982 0.37222 0.37230 0.37230 0.37251 Eigenvalues --- 0.37297 0.39855 0.60127 0.85196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.56932807D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95975 0.04025 Iteration 1 RMS(Cart)= 0.01580365 RMS(Int)= 0.00011127 Iteration 2 RMS(Cart)= 0.00016370 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06843 0.00004 0.00008 -0.00110 -0.00102 2.06741 R2 2.77348 0.00063 -0.00001 0.00133 0.00133 2.77481 R3 2.52288 0.00043 0.00007 0.00032 0.00040 2.52328 R4 2.06843 0.00006 0.00010 -0.00138 -0.00129 2.06714 R5 2.52260 0.00063 0.00011 -0.00008 0.00003 2.52263 R6 2.04221 0.00005 0.00002 -0.00017 -0.00014 2.04207 R7 2.04137 0.00008 0.00003 -0.00021 -0.00019 2.04118 R8 2.04224 0.00004 0.00002 -0.00014 -0.00012 2.04212 R9 2.04143 0.00005 0.00002 -0.00012 -0.00010 2.04134 A1 1.99569 -0.00007 -0.00005 0.00026 0.00021 1.99590 A2 2.10139 -0.00008 0.00001 0.00007 0.00007 2.10147 A3 2.18610 0.00014 0.00004 -0.00033 -0.00029 2.18581 A4 1.99586 -0.00009 -0.00005 0.00026 0.00021 1.99606 A5 2.18620 0.00014 0.00006 -0.00066 -0.00060 2.18560 A6 2.10112 -0.00004 0.00000 0.00040 0.00040 2.10152 A7 2.16119 0.00000 0.00006 -0.00089 -0.00083 2.16036 A8 2.14795 -0.00003 0.00007 -0.00120 -0.00113 2.14682 A9 1.97404 0.00003 -0.00013 0.00209 0.00196 1.97601 A10 2.16084 0.00003 0.00003 -0.00020 -0.00017 2.16067 A11 2.14784 -0.00002 0.00004 -0.00066 -0.00062 2.14722 A12 1.97450 0.00000 -0.00006 0.00086 0.00080 1.97530 D1 0.05354 0.00009 -0.00041 0.03091 0.03050 0.08404 D2 -3.08484 0.00006 -0.00056 0.03044 0.02988 -3.05496 D3 -3.08472 0.00005 -0.00066 0.03061 0.02995 -3.05476 D4 0.06009 0.00002 -0.00082 0.03015 0.02933 0.08942 D5 -3.13696 -0.00006 -0.00021 -0.00131 -0.00152 -3.13848 D6 0.00236 -0.00001 0.00009 -0.00134 -0.00125 0.00111 D7 0.00111 -0.00002 0.00006 -0.00100 -0.00094 0.00017 D8 3.14042 0.00003 0.00036 -0.00103 -0.00066 3.13976 D9 0.00024 0.00000 -0.00005 0.00138 0.00134 0.00158 D10 3.14006 0.00003 0.00008 0.00139 0.00147 3.14153 D11 -3.13796 -0.00003 -0.00021 0.00089 0.00068 -3.13727 D12 0.00187 0.00000 -0.00009 0.00090 0.00081 0.00268 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.041190 0.001800 NO RMS Displacement 0.015804 0.001200 NO Predicted change in Energy=-3.840934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539147 1.537295 -0.394148 2 1 0 1.079120 0.588054 -0.459472 3 6 0 -0.783615 1.439445 0.235788 4 1 0 -1.022602 0.448220 0.631946 5 6 0 -1.661742 2.439258 0.341960 6 1 0 -1.484224 3.437155 -0.032764 7 1 0 -2.626990 2.326957 0.813557 8 6 0 1.088316 2.660770 -0.862269 9 1 0 0.606048 3.627057 -0.823585 10 1 0 2.066926 2.692011 -1.318603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094028 0.000000 3 C 1.468364 2.162877 0.000000 4 H 2.162871 2.372337 1.093884 0.000000 5 C 2.489841 3.403172 1.334919 2.111120 0.000000 6 H 2.798946 3.856189 2.133968 3.096558 1.080615 7 H 3.479445 4.287148 2.125917 2.477236 1.080147 8 C 1.335261 2.111512 2.490280 3.403532 3.010325 9 H 2.134478 3.097082 2.799836 3.856951 2.812869 10 H 2.126521 2.478003 3.480034 4.287705 4.089538 6 7 8 9 10 6 H 0.000000 7 H 1.804082 0.000000 8 C 2.812261 4.089416 0.000000 9 H 2.242921 3.850068 1.080643 0.000000 10 H 3.849582 5.168386 1.080228 1.803751 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733761 0.579174 0.017463 2 1 0 1.183702 1.575010 0.070000 3 6 0 -0.734191 0.578970 -0.017334 4 1 0 -1.184507 1.574477 -0.069889 5 6 0 -1.504950 -0.510532 0.013054 6 1 0 -1.118845 -1.518283 0.068641 7 1 0 -2.583945 -0.468850 -0.014334 8 6 0 1.505261 -0.510218 -0.013102 9 1 0 1.119935 -1.518356 -0.067595 10 1 0 2.584370 -0.468356 0.012686 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7075144 5.8669107 4.5742114 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7112422878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469010903155E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100716 0.000124228 -0.000068862 2 1 0.000081132 -0.000260179 -0.000051811 3 6 0.000403753 -0.000090613 -0.000091730 4 1 0.000013216 -0.000321456 0.000183231 5 6 -0.000294134 0.000258451 -0.000019146 6 1 -0.000075684 0.000105403 0.000012230 7 1 -0.000153789 0.000083334 0.000013220 8 6 0.000051721 -0.000004384 0.000075569 9 1 0.000019940 0.000063295 -0.000004157 10 1 0.000054562 0.000041921 -0.000048545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403753 RMS 0.000146669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679867 RMS 0.000160502 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.03D-06 DEPred=-3.84D-06 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 2.4000D+00 1.8008D-01 Trust test= 2.09D+00 RLast= 6.00D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- -0.54353 0.00005 0.01565 0.01996 0.02149 Eigenvalues --- 0.02655 0.02707 0.05388 0.15867 0.15993 Eigenvalues --- 0.15996 0.16022 0.16303 0.18802 0.20781 Eigenvalues --- 0.22237 0.36015 0.37221 0.37229 0.37231 Eigenvalues --- 0.37255 0.37358 0.59108 0.72229 Eigenvalue 2 is 4.87D-05 Eigenvector: D1 D3 D2 D4 D5 1 0.52076 0.49822 0.49594 0.47339 -0.04498 D10 A9 R2 D6 D9 1 0.03795 0.03769 0.03136 -0.02951 0.02758 Use linear search instead of GDIIS. RFO step: Lambda=-5.43532405D-01 EMin=-5.43532352D-01 I= 1 Eig= -5.44D-01 Dot1= 1.04D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.04D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.60D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10946536 RMS(Int)= 0.03397666 Iteration 2 RMS(Cart)= 0.05421708 RMS(Int)= 0.00055190 Iteration 3 RMS(Cart)= 0.00005301 RMS(Int)= 0.00055026 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06741 0.00027 0.00000 0.16218 0.16218 2.22959 R2 2.77481 0.00014 0.00000 -0.39004 -0.39004 2.38476 R3 2.52328 0.00013 0.00000 -0.21584 -0.21584 2.30744 R4 2.06714 0.00035 0.00000 0.21427 0.21427 2.28141 R5 2.52263 0.00068 0.00000 -0.00181 -0.00181 2.52082 R6 2.04207 0.00008 0.00000 0.01748 0.01748 2.05955 R7 2.04118 0.00013 0.00000 0.03461 0.03461 2.07579 R8 2.04212 0.00005 0.00000 0.00434 0.00434 2.04646 R9 2.04134 0.00007 0.00000 0.01335 0.01335 2.05469 A1 1.99590 -0.00009 0.00000 -0.01643 -0.01708 1.97883 A2 2.10147 -0.00001 0.00000 0.05016 0.04941 2.15088 A3 2.18581 0.00010 0.00000 -0.03389 -0.03457 2.15124 A4 1.99606 -0.00014 0.00000 -0.03514 -0.03564 1.96043 A5 2.18560 0.00014 0.00000 0.01063 0.01011 2.19571 A6 2.10152 -0.00001 0.00000 0.02438 0.02382 2.12535 A7 2.16036 0.00006 0.00000 0.06365 0.06326 2.22362 A8 2.14682 0.00008 0.00000 0.10003 0.09963 2.24645 A9 1.97601 -0.00014 0.00000 -0.16376 -0.16415 1.81186 A10 2.16067 0.00003 0.00000 0.00209 0.00129 2.16196 A11 2.14722 0.00003 0.00000 0.05117 0.05038 2.19760 A12 1.97530 -0.00006 0.00000 -0.05338 -0.05418 1.92112 D1 0.08404 0.00007 0.00000 -0.04093 -0.03972 0.04432 D2 -3.05496 0.00008 0.00000 0.01957 0.01980 -3.03516 D3 -3.05476 0.00008 0.00000 0.02759 0.02736 -3.02741 D4 0.08942 0.00010 0.00000 0.08809 0.08688 0.17630 D5 -3.13848 0.00002 0.00000 0.10807 0.10868 -3.02980 D6 0.00111 0.00002 0.00000 0.02629 0.02695 0.02806 D7 0.00017 0.00001 0.00000 0.03559 0.03493 0.03511 D8 3.13976 0.00001 0.00000 -0.04619 -0.04680 3.09296 D9 0.00158 -0.00002 0.00000 -0.01694 -0.01738 -0.01580 D10 3.14153 -0.00003 0.00000 -0.07806 -0.07849 3.06304 D11 -3.13727 0.00000 0.00000 0.04705 0.04748 -3.08980 D12 0.00268 -0.00002 0.00000 -0.01407 -0.01363 -0.01095 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.292714 0.001800 NO RMS Displacement 0.150951 0.001200 NO Predicted change in Energy=-9.790753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469348 1.551489 -0.395615 2 1 0 1.037661 0.518722 -0.445180 3 6 0 -0.644707 1.482255 0.193142 4 1 0 -0.867704 0.376800 0.624121 5 6 0 -1.539043 2.467313 0.289439 6 1 0 -1.453381 3.480053 -0.104046 7 1 0 -2.545393 2.440997 0.728972 8 6 0 0.946577 2.598291 -0.804770 9 1 0 0.478539 3.566257 -0.675382 10 1 0 1.918486 2.714048 -1.278271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.179849 0.000000 3 C 1.261962 2.041131 0.000000 4 H 2.051211 2.189511 1.207270 0.000000 5 C 2.311205 3.313016 1.333960 2.221025 0.000000 6 H 2.738842 3.884732 2.175653 3.240898 1.089867 7 H 3.338350 4.232263 2.195200 2.662057 1.098463 8 C 1.221044 2.112394 2.184846 3.204429 2.718962 9 H 2.034120 3.106941 2.521721 3.697798 2.491825 10 H 2.056848 2.507858 3.201926 4.104227 3.804353 6 7 8 9 10 6 H 0.000000 7 H 1.722221 0.000000 8 C 2.651097 3.817192 0.000000 9 H 2.016474 3.518889 1.082940 0.000000 10 H 3.651719 4.902019 1.087295 1.778534 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692791 0.518645 0.038127 2 1 0 1.218396 1.573952 0.084061 3 6 0 -0.564985 0.588520 -0.037151 4 1 0 -0.958278 1.728448 -0.095341 5 6 0 -1.408342 -0.443793 0.013123 6 1 0 -1.157094 -1.499715 0.111675 7 1 0 -2.506740 -0.433854 0.019802 8 6 0 1.309012 -0.534400 -0.010007 9 1 0 0.841999 -1.501017 -0.152518 10 1 0 2.390859 -0.641643 0.007764 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1442325 7.1559318 5.3566818 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 72.8044451996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.001125 0.000088 0.027412 Ang= -3.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129884731744 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.155393600 -0.192713799 -0.040567383 2 1 -0.005777686 0.023607110 -0.006173958 3 6 -0.242121133 -0.068245772 0.134417146 4 1 -0.004385996 0.040384475 -0.007714167 5 6 -0.038097331 0.012446510 0.009410564 6 1 0.008024114 -0.004556824 -0.000882577 7 1 0.010507011 -0.009457440 0.001042194 8 6 0.115267605 0.187639813 -0.081945798 9 1 -0.000852833 0.009674503 -0.004153807 10 1 0.002042649 0.001221425 -0.003432214 ------------------------------------------------------------------- Cartesian Forces: Max 0.242121133 RMS 0.082449829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.300080160 RMS 0.068923104 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 9 8 ITU= 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99915. Iteration 1 RMS(Cart)= 0.10921963 RMS(Int)= 0.03302365 Iteration 2 RMS(Cart)= 0.05330076 RMS(Int)= 0.00009257 Iteration 3 RMS(Cart)= 0.00005917 RMS(Int)= 0.00000046 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22959 -0.02319 -0.16204 0.00000 -0.16204 2.06755 R2 2.38476 0.30008 0.38971 0.00000 0.38971 2.77448 R3 2.30744 0.24572 0.21566 0.00000 0.21566 2.52309 R4 2.28141 -0.03892 -0.21409 0.00000 -0.21409 2.06732 R5 2.52082 0.01265 0.00181 0.00000 0.00181 2.52263 R6 2.05955 -0.00329 -0.01747 0.00000 -0.01747 2.04208 R7 2.07579 -0.00898 -0.03458 0.00000 -0.03458 2.04121 R8 2.04646 0.00852 -0.00434 0.00000 -0.00434 2.04212 R9 2.05469 0.00345 -0.01334 0.00000 -0.01334 2.04135 A1 1.97883 -0.00869 0.01706 0.00000 0.01706 1.99589 A2 2.15088 -0.02851 -0.04937 0.00000 -0.04937 2.10151 A3 2.15124 0.03742 0.03454 0.00000 0.03455 2.18578 A4 1.96043 0.00460 0.03561 0.00000 0.03561 1.99603 A5 2.19571 0.02254 -0.01010 0.00000 -0.01010 2.18560 A6 2.12535 -0.02701 -0.02380 0.00000 -0.02380 2.10154 A7 2.22362 -0.00436 -0.06321 0.00000 -0.06321 2.16041 A8 2.24645 -0.00887 -0.09955 0.00000 -0.09955 2.14691 A9 1.81186 0.01332 0.16401 0.00000 0.16401 1.97587 A10 2.16196 0.00684 -0.00129 0.00000 -0.00129 2.16067 A11 2.19760 -0.00204 -0.05034 0.00000 -0.05034 2.14726 A12 1.92112 -0.00452 0.05413 0.00000 0.05413 1.97525 D1 0.04432 0.00241 0.03969 0.00000 0.03969 0.08401 D2 -3.03516 0.00120 -0.01979 0.00000 -0.01979 -3.05494 D3 -3.02741 0.00029 -0.02734 0.00000 -0.02733 -3.05474 D4 0.17630 -0.00092 -0.08681 0.00000 -0.08681 0.08949 D5 -3.02980 -0.00431 -0.10858 0.00000 -0.10858 -3.13839 D6 0.02806 0.00008 -0.02692 0.00000 -0.02692 0.00113 D7 0.03511 -0.00084 -0.03490 0.00000 -0.03490 0.00020 D8 3.09296 0.00356 0.04676 0.00000 0.04676 3.13972 D9 -0.01580 0.00053 0.01737 0.00000 0.01737 0.00157 D10 3.06304 0.00303 0.07842 0.00000 0.07842 3.14146 D11 -3.08980 -0.00205 -0.04744 0.00000 -0.04744 -3.13724 D12 -0.01095 0.00045 0.01361 0.00000 0.01361 0.00266 Item Value Threshold Converged? Maximum Force 0.300080 0.000450 NO RMS Force 0.068923 0.000300 NO Maximum Displacement 0.290364 0.001800 NO RMS Displacement 0.150823 0.001200 NO Predicted change in Energy=-1.195186D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539440 1.537824 -0.394321 2 1 0 1.080031 0.588865 -0.459857 3 6 0 -0.783036 1.439043 0.235666 4 1 0 -1.021357 0.447496 0.631680 5 6 0 -1.661798 2.438271 0.342086 6 1 0 -1.485013 3.436367 -0.032476 7 1 0 -2.626978 2.325343 0.813708 8 6 0 1.087803 2.661672 -0.862215 9 1 0 0.604939 3.627651 -0.823230 10 1 0 2.066355 2.693690 -1.318632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094101 0.000000 3 C 1.468190 2.162770 0.000000 4 H 2.162772 2.372188 1.093980 0.000000 5 C 2.489689 3.403094 1.334918 2.111212 0.000000 6 H 2.798894 3.856213 2.134004 3.096681 1.080623 7 H 3.479328 4.287102 2.125978 2.477390 1.080162 8 C 1.335164 2.111512 2.490020 3.403360 3.010076 9 H 2.134393 3.097091 2.799596 3.856811 2.812594 10 H 2.126464 2.478027 3.479800 4.287549 4.089297 6 7 8 9 10 6 H 0.000000 7 H 1.804019 0.000000 8 C 2.812116 4.089184 0.000000 9 H 2.242717 3.849787 1.080645 0.000000 10 H 3.849413 5.168164 1.080234 1.803730 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733723 0.579129 0.017482 2 1 0 1.183715 1.575022 0.070012 3 6 0 -0.734053 0.578978 -0.017352 4 1 0 -1.184342 1.574603 -0.069913 5 6 0 -1.504863 -0.510486 0.013055 6 1 0 -1.118858 -1.518282 0.068679 7 1 0 -2.583876 -0.468843 -0.014302 8 6 0 1.505099 -0.510232 -0.013100 9 1 0 1.119711 -1.518345 -0.067667 10 1 0 2.584218 -0.468485 0.012681 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7078038 5.8678682 4.5748104 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7128259773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000018 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 0.001124 -0.000088 -0.027394 Ang= 3.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469010479644E-01 A.U. after 6 cycles NFock= 5 Conv=0.74D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034430 -0.000000793 -0.000069238 2 1 0.000073723 -0.000236063 -0.000056104 3 6 0.000283550 -0.000143613 -0.000027632 4 1 0.000011763 -0.000280110 0.000173668 5 6 -0.000320914 0.000266088 -0.000012791 6 1 -0.000068948 0.000100444 0.000011840 7 1 -0.000143696 0.000075485 0.000013187 8 6 0.000124583 0.000106834 0.000025583 9 1 0.000018657 0.000069133 -0.000007499 10 1 0.000055712 0.000042595 -0.000051015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320914 RMS 0.000133739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683075 RMS 0.000168679 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 9 10 ITU= 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08909 0.00051 0.01493 0.01909 0.02210 Eigenvalues --- 0.02643 0.02679 0.11789 0.15919 0.15988 Eigenvalues --- 0.16002 0.16072 0.16268 0.20414 0.22050 Eigenvalues --- 0.26994 0.37158 0.37222 0.37230 0.37232 Eigenvalues --- 0.37277 0.49064 0.63398 1.01217 RFO step: Lambda=-8.90939246D-02 EMin=-8.90938635D-02 I= 1 Eig= -8.91D-02 Dot1= 4.36D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.36D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.51D-05. Quartic linear search produced a step of -0.03508. Iteration 1 RMS(Cart)= 0.08086554 RMS(Int)= 0.02428990 Iteration 2 RMS(Cart)= 0.02446718 RMS(Int)= 0.00481473 Iteration 3 RMS(Cart)= 0.00074788 RMS(Int)= 0.00476237 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00476237 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06755 0.00024 0.00000 0.09514 0.09514 2.16269 R2 2.77448 0.00028 0.00001 0.08544 0.08545 2.85993 R3 2.52309 0.00028 0.00001 -0.01870 -0.01870 2.50440 R4 2.06732 0.00031 -0.00001 0.10985 0.10985 2.17717 R5 2.52263 0.00068 0.00000 -0.10229 -0.10229 2.42034 R6 2.04208 0.00008 0.00000 -0.00680 -0.00680 2.03528 R7 2.04121 0.00013 0.00000 0.00022 0.00022 2.04143 R8 2.04212 0.00005 0.00000 0.00497 0.00497 2.04709 R9 2.04135 0.00007 0.00000 0.00835 0.00835 2.04970 A1 1.99589 -0.00009 0.00000 0.00308 -0.00591 1.98998 A2 2.10151 -0.00003 0.00000 -0.00512 -0.01396 2.08755 A3 2.18578 0.00012 0.00000 0.00143 -0.00733 2.17845 A4 1.99603 -0.00013 0.00000 0.03570 0.03253 2.02856 A5 2.18560 0.00016 0.00000 -0.00135 -0.00430 2.18130 A6 2.10154 -0.00003 0.00000 -0.03467 -0.03742 2.06412 A7 2.16041 0.00006 0.00000 0.01088 0.00777 2.16818 A8 2.14691 0.00007 0.00000 0.03209 0.02897 2.17587 A9 1.97587 -0.00013 0.00000 -0.04318 -0.04632 1.92954 A10 2.16067 0.00003 0.00000 0.00325 -0.00860 2.15207 A11 2.14726 0.00003 0.00000 0.02576 0.01392 2.16118 A12 1.97525 -0.00006 0.00000 -0.02950 -0.04182 1.93343 D1 0.08401 0.00007 0.00000 -0.14092 -0.14199 -0.05798 D2 -3.05494 0.00008 0.00000 0.00236 0.00379 -3.05115 D3 -3.05474 0.00008 0.00000 0.10742 0.10599 -2.94876 D4 0.08949 0.00009 0.00000 0.25070 0.25177 0.34127 D5 -3.13839 0.00002 0.00000 0.26351 0.26135 -2.87704 D6 0.00113 0.00002 0.00000 -0.05095 -0.05029 -0.04915 D7 0.00020 0.00001 0.00000 0.00120 0.00054 0.00074 D8 3.13972 0.00001 0.00000 -0.31325 -0.31109 2.82863 D9 0.00157 -0.00002 0.00000 -0.00332 -0.00209 -0.00053 D10 3.14146 -0.00003 0.00000 -0.16454 -0.16294 2.97853 D11 -3.13724 0.00000 0.00000 0.14791 0.14631 -2.99093 D12 0.00266 -0.00001 0.00000 -0.01330 -0.01453 -0.01187 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.227216 0.001800 NO RMS Displacement 0.096389 0.001200 NO Predicted change in Energy=-1.595368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498553 1.543202 -0.514558 2 1 0 1.087589 0.562081 -0.528465 3 6 0 -0.782002 1.481509 0.289670 4 1 0 -1.050368 0.456407 0.741884 5 6 0 -1.645468 2.424153 0.368832 6 1 0 -1.554096 3.373058 -0.132382 7 1 0 -2.620849 2.327478 0.823023 8 6 0 1.077113 2.660224 -0.931536 9 1 0 0.678914 3.647332 -0.730204 10 1 0 2.110998 2.720780 -1.253854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.144444 0.000000 3 C 1.513410 2.238317 0.000000 4 H 2.271327 2.489139 1.152108 0.000000 5 C 2.480581 3.426668 1.280788 2.089339 0.000000 6 H 2.776294 3.877754 2.086197 3.086250 1.077026 7 H 3.483516 4.323848 2.093201 2.444157 1.080280 8 C 1.325270 2.136534 2.517344 3.490461 3.026406 9 H 2.122828 3.118731 2.804497 3.916562 2.847244 10 H 2.129138 2.496705 3.505382 4.370880 4.102698 6 7 8 9 10 6 H 0.000000 7 H 1.773132 0.000000 8 C 2.840782 4.106595 0.000000 9 H 2.327864 3.878526 1.083273 0.000000 10 H 3.887941 5.182517 1.084654 1.784257 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738865 0.567288 0.099864 2 1 0 1.195368 1.616468 0.075782 3 6 0 -0.764142 0.545313 -0.075912 4 1 0 -1.282830 1.571172 -0.152897 5 6 0 -1.498333 -0.500562 0.010851 6 1 0 -1.123349 -1.488330 0.219865 7 1 0 -2.578454 -0.493424 0.027949 8 6 0 1.528040 -0.492615 -0.000885 9 1 0 1.162057 -1.487768 -0.222710 10 1 0 2.600623 -0.434664 -0.151492 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3275097 5.7360236 4.5476297 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5619627937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000356 -0.000258 -0.005392 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.614422810842E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003837966 -0.027955528 0.034609479 2 1 -0.017952430 0.018107000 -0.005756875 3 6 0.058533165 -0.081423570 -0.022495938 4 1 0.014972224 0.021123908 -0.008511056 5 6 -0.054922538 0.054181035 -0.003995663 6 1 0.002050386 0.007149618 0.001012418 7 1 -0.000527746 0.000950359 0.006483745 8 6 0.010561628 0.010818585 0.015241017 9 1 -0.004248494 -0.000128659 -0.007467743 10 1 -0.004628230 -0.002822748 -0.009119382 ------------------------------------------------------------------- Cartesian Forces: Max 0.081423570 RMS 0.026265972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082054895 RMS 0.017243495 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 9 11 10 ITU= 0 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99849. Iteration 1 RMS(Cart)= 0.07890311 RMS(Int)= 0.02205772 Iteration 2 RMS(Cart)= 0.02195192 RMS(Int)= 0.00059280 Iteration 3 RMS(Cart)= 0.00063428 RMS(Int)= 0.00000712 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16269 -0.02469 -0.09499 0.00000 -0.09499 2.06769 R2 2.85993 -0.03171 -0.08533 0.00000 -0.08533 2.77461 R3 2.50440 0.00779 0.01867 0.00000 0.01867 2.52307 R4 2.17717 -0.02562 -0.10968 0.00000 -0.10968 2.06749 R5 2.42034 0.08205 0.10214 0.00000 0.10214 2.52247 R6 2.03528 0.00600 0.00679 0.00000 0.00679 2.04207 R7 2.04143 0.00312 -0.00022 0.00000 -0.00022 2.04121 R8 2.04709 0.00006 -0.00496 0.00000 -0.00496 2.04213 R9 2.04970 -0.00186 -0.00834 0.00000 -0.00834 2.04136 A1 1.98998 -0.00229 0.00591 0.00000 0.00592 1.99589 A2 2.08755 0.00276 0.01394 0.00000 0.01395 2.10150 A3 2.17845 0.00131 0.00732 0.00000 0.00733 2.18579 A4 2.02856 -0.00954 -0.03248 0.00000 -0.03248 1.99609 A5 2.18130 0.00280 0.00430 0.00000 0.00430 2.18560 A6 2.06412 0.00738 0.03737 0.00000 0.03737 2.10149 A7 2.16818 0.00153 -0.00775 0.00000 -0.00775 2.16043 A8 2.17587 -0.00065 -0.02893 0.00000 -0.02892 2.14695 A9 1.92954 0.00014 0.04625 0.00000 0.04626 1.97580 A10 2.15207 0.00221 0.00859 0.00000 0.00861 2.16068 A11 2.16118 0.00012 -0.01390 0.00000 -0.01388 2.14730 A12 1.93343 0.00140 0.04176 0.00000 0.04178 1.97521 D1 -0.05798 0.00745 0.14178 0.00000 0.14178 0.08380 D2 -3.05115 0.00184 -0.00379 0.00000 -0.00379 -3.05494 D3 -2.94876 -0.00099 -0.10583 0.00000 -0.10582 -3.05458 D4 0.34127 -0.00660 -0.25139 0.00000 -0.25140 0.08987 D5 -2.87704 -0.01128 -0.26095 0.00000 -0.26095 -3.13799 D6 -0.04915 0.00462 0.05021 0.00000 0.05021 0.00106 D7 0.00074 -0.00308 -0.00054 0.00000 -0.00054 0.00020 D8 2.82863 0.01282 0.31062 0.00000 0.31062 3.13925 D9 -0.00053 -0.00154 0.00209 0.00000 0.00209 0.00156 D10 2.97853 0.00704 0.16269 0.00000 0.16269 3.14122 D11 -2.99093 -0.00594 -0.14609 0.00000 -0.14609 -3.13701 D12 -0.01187 0.00264 0.01451 0.00000 0.01451 0.00264 Item Value Threshold Converged? Maximum Force 0.082055 0.000450 NO RMS Force 0.017243 0.000300 NO Maximum Displacement 0.227242 0.001800 NO RMS Displacement 0.096243 0.001200 NO Predicted change in Energy=-5.083173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539491 1.537892 -0.394307 2 1 0 1.080279 0.588940 -0.459575 3 6 0 -0.783032 1.439073 0.235733 4 1 0 -1.021348 0.447487 0.631898 5 6 0 -1.661905 2.438127 0.341851 6 1 0 -1.485296 3.436143 -0.032991 7 1 0 -2.627168 2.325171 0.813295 8 6 0 1.087835 2.661751 -0.862156 9 1 0 0.604973 3.627733 -0.823118 10 1 0 2.066554 2.693906 -1.318221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094176 0.000000 3 C 1.468258 2.162893 0.000000 4 H 2.162937 2.372374 1.094067 0.000000 5 C 2.489677 3.403138 1.334836 2.111181 0.000000 6 H 2.798869 3.856257 2.133935 3.096674 1.080618 7 H 3.479344 4.287174 2.125932 2.477349 1.080163 8 C 1.335149 2.111557 2.490069 3.403500 3.010102 9 H 2.134386 3.097151 2.799635 3.856936 2.812659 10 H 2.126478 2.478083 3.479874 4.287715 4.089336 6 7 8 9 10 6 H 0.000000 7 H 1.803976 0.000000 8 C 2.812153 4.089214 0.000000 9 H 2.242818 3.849838 1.080649 0.000000 10 H 3.849464 5.168206 1.080241 1.803713 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733731 0.579118 0.017604 2 1 0 1.183731 1.575097 0.070026 3 6 0 -0.734109 0.578932 -0.017441 4 1 0 -1.184504 1.574603 -0.070035 5 6 0 -1.504852 -0.510478 0.013052 6 1 0 -1.118851 -1.518256 0.068908 7 1 0 -2.583869 -0.468905 -0.014241 8 6 0 1.505136 -0.510201 -0.013081 9 1 0 1.119791 -1.518321 -0.067901 10 1 0 2.584268 -0.468448 0.012437 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7086684 5.8676618 4.5747402 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7125095205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000010 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000355 0.000258 0.005382 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469010151845E-01 A.U. after 6 cycles NFock= 5 Conv=0.39D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047150 -0.000044441 -0.000018840 2 1 0.000044919 -0.000204765 -0.000063592 3 6 0.000366850 -0.000255591 -0.000063292 4 1 0.000035722 -0.000243479 0.000160994 5 6 -0.000389931 0.000336972 -0.000018935 6 1 -0.000065373 0.000109820 0.000014669 7 1 -0.000143648 0.000075822 0.000022656 8 6 0.000139555 0.000123467 0.000047597 9 1 0.000012584 0.000065680 -0.000018346 10 1 0.000046471 0.000036515 -0.000062911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389931 RMS 0.000152925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786967 RMS 0.000176625 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 9 11 12 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00078 0.01508 0.01839 0.02015 0.02591 Eigenvalues --- 0.02689 0.04482 0.12088 0.15922 0.15986 Eigenvalues --- 0.16003 0.16048 0.16350 0.20015 0.22051 Eigenvalues --- 0.29598 0.37137 0.37229 0.37231 0.37257 Eigenvalues --- 0.37298 0.49998 0.75171 1.02822 RFO step: Lambda=-8.05505698D-04 EMin=-7.75771921D-04 I= 1 Eig= -7.76D-04 Dot1= 9.27D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.27D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.20D-05. Quartic linear search produced a step of -0.00253. Iteration 1 RMS(Cart)= 0.10730598 RMS(Int)= 0.03553289 Iteration 2 RMS(Cart)= 0.05507298 RMS(Int)= 0.00128484 Iteration 3 RMS(Cart)= 0.00190511 RMS(Int)= 0.00000292 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000283 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06769 0.00020 0.00000 0.00126 0.00126 2.06895 R2 2.77461 0.00023 0.00000 0.00063 0.00063 2.77524 R3 2.52307 0.00028 0.00000 -0.00290 -0.00290 2.52016 R4 2.06749 0.00027 0.00000 0.00173 0.00173 2.06921 R5 2.52247 0.00079 0.00000 -0.00178 -0.00178 2.52069 R6 2.04207 0.00009 0.00000 -0.00052 -0.00052 2.04155 R7 2.04121 0.00013 0.00000 -0.00011 -0.00011 2.04110 R8 2.04213 0.00005 0.00000 -0.00048 -0.00048 2.04165 R9 2.04136 0.00007 0.00000 0.00007 0.00007 2.04143 A1 1.99589 -0.00010 0.00000 0.00032 0.00032 1.99622 A2 2.10150 -0.00003 0.00000 0.00352 0.00352 2.10502 A3 2.18579 0.00012 0.00000 -0.00385 -0.00385 2.18194 A4 1.99609 -0.00015 0.00000 0.00078 0.00077 1.99686 A5 2.18560 0.00016 0.00000 -0.00499 -0.00499 2.18061 A6 2.10149 -0.00001 0.00000 0.00419 0.00418 2.10568 A7 2.16043 0.00006 0.00000 -0.00392 -0.00392 2.15651 A8 2.14695 0.00007 0.00000 -0.00410 -0.00411 2.14285 A9 1.97580 -0.00013 0.00000 0.00801 0.00801 1.98381 A10 2.16068 0.00003 0.00000 -0.00100 -0.00100 2.15968 A11 2.14730 0.00002 0.00000 -0.00193 -0.00193 2.14538 A12 1.97521 -0.00006 0.00000 0.00292 0.00292 1.97813 D1 0.08380 0.00008 0.00000 0.29567 0.29568 0.37947 D2 -3.05494 0.00009 0.00000 0.30245 0.30245 -2.75249 D3 -3.05458 0.00008 0.00000 0.29684 0.29684 -2.75774 D4 0.08987 0.00009 0.00000 0.30362 0.30361 0.39349 D5 -3.13799 0.00000 0.00000 -0.00473 -0.00473 3.14046 D6 0.00106 0.00003 0.00000 -0.00376 -0.00376 -0.00271 D7 0.00020 0.00000 0.00000 -0.00597 -0.00597 -0.00576 D8 3.13925 0.00003 0.00000 -0.00500 -0.00500 3.13425 D9 0.00156 -0.00002 0.00000 0.00908 0.00908 0.01064 D10 3.14122 -0.00002 0.00000 0.00462 0.00462 -3.13735 D11 -3.13701 -0.00001 0.00000 0.01625 0.01625 -3.12076 D12 0.00264 -0.00001 0.00000 0.01179 0.01179 0.01444 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.392761 0.001800 NO RMS Displacement 0.160089 0.001200 NO Predicted change in Energy=-2.323775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515854 1.538299 -0.439413 2 1 0 0.968798 0.566699 -0.661921 3 6 0 -0.762905 1.460704 0.278583 4 1 0 -0.921401 0.522548 0.820545 5 6 0 -1.690945 2.418742 0.291837 6 1 0 -1.591917 3.353533 -0.240605 7 1 0 -2.619300 2.326045 0.836065 8 6 0 1.119332 2.669128 -0.807606 9 1 0 0.718019 3.653612 -0.615278 10 1 0 2.064848 2.686914 -1.329797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094841 0.000000 3 C 1.468593 2.163930 0.000000 4 H 2.164474 2.402604 1.094980 0.000000 5 C 2.485934 3.378454 1.333892 2.113595 0.000000 6 H 2.788780 3.808046 2.130637 3.096790 1.080340 7 H 3.475137 4.267753 2.122687 2.477036 1.080102 8 C 1.333614 2.112840 2.486546 3.379833 3.028056 9 H 2.132216 3.097434 2.793021 3.814819 2.854972 10 H 2.124025 2.478447 3.476589 4.269208 4.099706 6 7 8 9 10 6 H 0.000000 7 H 1.808443 0.000000 8 C 2.853203 4.098382 0.000000 9 H 2.359286 3.873826 1.080394 0.000000 10 H 3.873325 5.173242 1.080278 1.805267 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729861 0.569417 0.076197 2 1 0 1.159417 1.548147 0.313356 3 6 0 -0.730796 0.569437 -0.076276 4 1 0 -1.161687 1.549247 -0.307113 5 6 0 -1.512742 -0.503059 0.056316 6 1 0 -1.140275 -1.487061 0.301555 7 1 0 -2.585017 -0.463804 -0.067402 8 6 0 1.513178 -0.501608 -0.057388 9 1 0 1.143803 -1.490037 -0.289384 10 1 0 2.586755 -0.461610 0.055897 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9250632 5.7986135 4.5893347 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6961040188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000427 -0.000133 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467000422312E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766685 -0.001825342 -0.000432480 2 1 -0.000079051 0.000014803 0.000265857 3 6 0.000932837 -0.001185440 0.000429798 4 1 0.000371792 0.000291465 0.000131710 5 6 -0.000551587 0.000220367 -0.000065759 6 1 -0.000370356 0.000406688 0.000202606 7 1 -0.000456571 0.000495108 -0.000302711 8 6 0.000575480 0.000996324 -0.000473400 9 1 0.000218313 0.000260361 0.000302423 10 1 0.000125828 0.000325667 -0.000058044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825342 RMS 0.000577658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821115 RMS 0.000518001 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00054 0.01510 0.01747 0.02015 0.02562 Eigenvalues --- 0.02682 0.04322 0.11927 0.15886 0.15961 Eigenvalues --- 0.16003 0.16040 0.16343 0.19689 0.22032 Eigenvalues --- 0.29203 0.37129 0.37226 0.37231 0.37246 Eigenvalues --- 0.37297 0.49544 0.75161 1.01259 Use linear search instead of GDIIS. RFO step: Lambda=-8.27256332D-04 EMin=-5.36165128D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11094048 RMS(Int)= 0.10501127 Iteration 2 RMS(Cart)= 0.10999653 RMS(Int)= 0.03551403 Iteration 3 RMS(Cart)= 0.05695203 RMS(Int)= 0.00123208 Iteration 4 RMS(Cart)= 0.00168429 RMS(Int)= 0.00003423 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00003423 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06895 -0.00010 0.00000 0.00092 0.00092 2.06987 R2 2.77524 0.00025 0.00000 0.00134 0.00134 2.77658 R3 2.52016 0.00182 0.00000 0.00143 0.00143 2.52160 R4 2.06921 -0.00024 0.00000 0.00060 0.00060 2.06981 R5 2.52069 0.00176 0.00000 0.00001 0.00001 2.52070 R6 2.04155 0.00022 0.00000 0.00016 0.00016 2.04170 R7 2.04110 0.00020 0.00000 0.00057 0.00057 2.04167 R8 2.04165 0.00021 0.00000 0.00034 0.00034 2.04199 R9 2.04143 0.00014 0.00000 0.00058 0.00058 2.04201 A1 1.99622 -0.00006 0.00000 0.00078 0.00071 1.99692 A2 2.10502 0.00029 0.00000 0.00987 0.00979 2.11482 A3 2.18194 -0.00023 0.00000 -0.01073 -0.01080 2.17113 A4 1.99686 -0.00022 0.00000 -0.00016 -0.00018 1.99668 A5 2.18061 0.00003 0.00000 -0.00893 -0.00895 2.17166 A6 2.10568 0.00019 0.00000 0.00900 0.00899 2.11466 A7 2.15651 0.00025 0.00000 -0.00223 -0.00224 2.15427 A8 2.14285 0.00056 0.00000 0.00383 0.00383 2.14667 A9 1.98381 -0.00081 0.00000 -0.00163 -0.00163 1.98218 A10 2.15968 -0.00002 0.00000 -0.00317 -0.00324 2.15644 A11 2.14538 0.00034 0.00000 0.00302 0.00296 2.14834 A12 1.97813 -0.00032 0.00000 0.00012 0.00006 1.97819 D1 0.37947 0.00009 0.00000 0.48297 0.48302 0.86250 D2 -2.75249 0.00014 0.00000 0.49343 0.49344 -2.25904 D3 -2.75774 0.00033 0.00000 0.50531 0.50529 -2.25245 D4 0.39349 0.00038 0.00000 0.51576 0.51571 0.90920 D5 3.14046 0.00045 0.00000 0.04003 0.04006 -3.10266 D6 -0.00271 0.00011 0.00000 0.01771 0.01774 0.01504 D7 -0.00576 0.00019 0.00000 0.01637 0.01634 0.01057 D8 3.13425 -0.00014 0.00000 -0.00595 -0.00598 3.12827 D9 0.01064 -0.00018 0.00000 -0.00593 -0.00594 0.00470 D10 -3.13735 -0.00023 0.00000 -0.01200 -0.01201 3.13382 D11 -3.12076 -0.00011 0.00000 0.00519 0.00520 -3.11556 D12 0.01444 -0.00017 0.00000 -0.00088 -0.00086 0.01357 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.616917 0.001800 NO RMS Displacement 0.272297 0.001200 NO Predicted change in Energy=-7.664347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466118 1.569025 -0.516893 2 1 0 0.740677 0.605170 -0.958875 3 6 0 -0.730078 1.527675 0.335314 4 1 0 -0.725590 0.727222 1.082930 5 6 0 -1.765061 2.361661 0.223239 6 1 0 -1.818334 3.148312 -0.515447 7 1 0 -2.637102 2.305869 0.858617 8 6 0 1.200402 2.662067 -0.732845 9 1 0 0.985316 3.623428 -0.288820 10 1 0 2.084037 2.665794 -1.354811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095329 0.000000 3 C 1.469303 2.165424 0.000000 4 H 2.165232 2.516704 1.095296 0.000000 5 C 2.480771 3.280453 1.333898 2.119188 0.000000 6 H 2.777205 3.634932 2.129450 3.100092 1.080423 7 H 3.473462 4.195836 2.125128 2.489241 1.080404 8 C 1.334372 2.119731 2.480839 3.278735 3.130226 9 H 2.131234 3.101403 2.779263 3.632754 3.069012 10 H 2.126657 2.491496 3.474347 4.194597 4.171126 6 7 8 9 10 6 H 0.000000 7 H 1.807800 0.000000 8 C 3.065365 4.169660 0.000000 9 H 2.852639 4.021751 1.080572 0.000000 10 H 4.020678 5.226658 1.080586 1.805710 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713007 0.525083 0.176623 2 1 0 1.053175 1.432726 0.686736 3 6 0 -0.713430 0.524776 -0.175699 4 1 0 -1.052151 1.429318 -0.692173 5 6 0 -1.561273 -0.463759 0.112820 6 1 0 -1.272102 -1.360789 0.641055 7 1 0 -2.608486 -0.436654 -0.151533 8 6 0 1.560893 -0.464123 -0.111666 9 1 0 1.274759 -1.359957 -0.643873 10 1 0 2.609622 -0.436512 0.147315 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0789345 5.4458248 4.5971036 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5188070831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000103 0.005521 0.000151 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465411241619E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002426039 0.000729018 -0.000798093 2 1 -0.000895878 0.000438721 -0.000198701 3 6 -0.001853833 -0.000042452 0.000892422 4 1 0.000603160 0.000456672 -0.000200749 5 6 0.001209230 -0.001049927 -0.000145607 6 1 0.000117023 0.000536762 0.000228203 7 1 -0.000112794 0.000221675 -0.000360485 8 6 -0.000560598 -0.001706296 0.001136643 9 1 -0.000703149 0.000265258 -0.000633053 10 1 -0.000229201 0.000150569 0.000079419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426039 RMS 0.000849164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972978 RMS 0.000632628 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -1.59D-04 DEPred=-7.66D-04 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.01519 0.01877 0.02021 0.02605 Eigenvalues --- 0.02696 0.04677 0.12127 0.15913 0.15971 Eigenvalues --- 0.16004 0.16040 0.16409 0.19977 0.22047 Eigenvalues --- 0.29262 0.37137 0.37228 0.37231 0.37253 Eigenvalues --- 0.37311 0.50050 0.75256 1.04816 RFO step: Lambda=-5.02842604D-05 EMin= 6.90445877D-04 Quartic linear search produced a step of -0.29013. Iteration 1 RMS(Cart)= 0.06323415 RMS(Int)= 0.00163006 Iteration 2 RMS(Cart)= 0.00209850 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06987 -0.00053 -0.00027 -0.00107 -0.00134 2.06854 R2 2.77658 0.00027 -0.00039 0.00173 0.00134 2.77792 R3 2.52160 -0.00197 -0.00042 -0.00129 -0.00170 2.51989 R4 2.06981 -0.00047 -0.00017 -0.00121 -0.00138 2.06843 R5 2.52070 -0.00110 0.00000 -0.00020 -0.00020 2.52050 R6 2.04170 0.00023 -0.00005 0.00061 0.00056 2.04226 R7 2.04167 -0.00013 -0.00017 -0.00007 -0.00023 2.04143 R8 2.04199 0.00012 -0.00010 0.00047 0.00037 2.04236 R9 2.04201 -0.00023 -0.00017 -0.00020 -0.00037 2.04164 A1 1.99692 0.00009 -0.00021 -0.00047 -0.00066 1.99626 A2 2.11482 0.00100 -0.00284 0.00511 0.00228 2.11709 A3 2.17113 -0.00108 0.00313 -0.00456 -0.00142 2.16971 A4 1.99668 0.00006 0.00005 -0.00075 -0.00070 1.99598 A5 2.17166 -0.00111 0.00260 -0.00424 -0.00165 2.17002 A6 2.11466 0.00105 -0.00261 0.00505 0.00244 2.11711 A7 2.15427 -0.00010 0.00065 -0.00018 0.00046 2.15473 A8 2.14667 0.00045 -0.00111 0.00336 0.00224 2.14892 A9 1.98218 -0.00035 0.00047 -0.00313 -0.00266 1.97952 A10 2.15644 -0.00030 0.00094 -0.00143 -0.00051 2.15593 A11 2.14834 0.00029 -0.00086 0.00234 0.00146 2.14980 A12 1.97819 0.00002 -0.00002 -0.00072 -0.00075 1.97744 D1 0.86250 0.00018 -0.14014 0.04502 -0.09514 0.76735 D2 -2.25904 -0.00004 -0.14316 0.04161 -0.10156 -2.36060 D3 -2.25245 -0.00026 -0.14660 0.04138 -0.10521 -2.35766 D4 0.90920 -0.00048 -0.14962 0.03798 -0.11162 0.79757 D5 -3.10266 -0.00105 -0.01162 -0.01704 -0.02868 -3.13134 D6 0.01504 -0.00014 -0.00515 -0.00648 -0.01164 0.00340 D7 0.01057 -0.00059 -0.00474 -0.01327 -0.01799 -0.00742 D8 3.12827 0.00031 0.00173 -0.00271 -0.00096 3.12731 D9 0.00470 -0.00035 0.00172 -0.00981 -0.00808 -0.00338 D10 3.13382 -0.00001 0.00349 -0.00577 -0.00227 3.13155 D11 -3.11556 -0.00057 -0.00151 -0.01336 -0.01488 -3.13043 D12 0.01357 -0.00023 0.00025 -0.00932 -0.00908 0.00450 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.145209 0.001800 NO RMS Displacement 0.063103 0.001200 NO Predicted change in Energy=-7.697165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478559 1.555221 -0.500693 2 1 0 0.790137 0.586055 -0.902978 3 6 0 -0.735661 1.506781 0.326504 4 1 0 -0.765093 0.674604 1.036918 5 6 0 -1.743118 2.376114 0.235431 6 1 0 -1.755077 3.203579 -0.459633 7 1 0 -2.631222 2.316746 0.847601 8 6 0 1.177767 2.664006 -0.745334 9 1 0 0.908474 3.636890 -0.359276 10 1 0 2.075617 2.676229 -1.346129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094622 0.000000 3 C 1.470011 2.165046 0.000000 4 H 2.164811 2.487927 1.094565 0.000000 5 C 2.480240 3.304189 1.333793 2.119917 0.000000 6 H 2.776310 3.677785 2.129869 3.100878 1.080720 7 H 3.473983 4.214916 2.126203 2.492972 1.080281 8 C 1.333470 2.119667 2.479760 3.302854 3.094567 9 H 2.130298 3.101163 2.776839 3.677679 2.995692 10 H 2.126502 2.493525 3.473987 4.213674 4.144168 6 7 8 9 10 6 H 0.000000 7 H 1.806367 0.000000 8 C 2.995719 4.143239 0.000000 9 H 2.700432 3.965953 1.080770 0.000000 10 H 3.967138 5.205383 1.080388 1.805262 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718518 0.539530 0.155648 2 1 0 1.081604 1.464431 0.614913 3 6 0 -0.718295 0.539755 -0.154996 4 1 0 -1.080356 1.464012 -0.616228 5 6 0 -1.544024 -0.475260 0.103693 6 1 0 -1.226317 -1.398658 0.566678 7 1 0 -2.599535 -0.450586 -0.124983 8 6 0 1.543575 -0.475397 -0.103861 9 1 0 1.225921 -1.400198 -0.564190 10 1 0 2.600037 -0.450768 0.120909 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6423760 5.5614683 4.6078307 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5861589162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000076 -0.002215 0.000105 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464583443254E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607088 -0.000250778 -0.000350899 2 1 -0.000256520 0.000182827 0.000121365 3 6 -0.000753916 0.000053046 0.000477946 4 1 0.000169185 0.000171711 -0.000194168 5 6 0.000641165 -0.000428467 0.000101137 6 1 -0.000039906 0.000147900 -0.000038132 7 1 -0.000047496 0.000105994 -0.000185174 8 6 -0.000168194 -0.000144900 -0.000080317 9 1 -0.000084994 0.000091478 0.000072493 10 1 -0.000066413 0.000071189 0.000075748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753916 RMS 0.000278890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523716 RMS 0.000216663 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -8.28D-05 DEPred=-7.70D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.4000D+00 6.3352D-01 Trust test= 1.08D+00 RLast= 2.11D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.01528 0.01881 0.02007 0.02532 Eigenvalues --- 0.02684 0.04689 0.12125 0.15104 0.15953 Eigenvalues --- 0.16002 0.16039 0.16180 0.18259 0.22045 Eigenvalues --- 0.29168 0.37092 0.37176 0.37231 0.37233 Eigenvalues --- 0.37291 0.50010 0.75406 1.03552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.52640202D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20961 -0.20961 Iteration 1 RMS(Cart)= 0.01646035 RMS(Int)= 0.00010160 Iteration 2 RMS(Cart)= 0.00012689 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06854 -0.00028 -0.00028 -0.00090 -0.00118 2.06735 R2 2.77792 0.00011 0.00028 0.00060 0.00088 2.77880 R3 2.51989 -0.00017 -0.00036 0.00051 0.00015 2.52004 R4 2.06843 -0.00026 -0.00029 -0.00089 -0.00118 2.06725 R5 2.52050 -0.00052 -0.00004 -0.00041 -0.00045 2.52005 R6 2.04226 0.00014 0.00012 0.00034 0.00046 2.04272 R7 2.04143 -0.00007 -0.00005 -0.00021 -0.00026 2.04117 R8 2.04236 0.00013 0.00008 0.00033 0.00041 2.04277 R9 2.04164 -0.00010 -0.00008 -0.00026 -0.00034 2.04130 A1 1.99626 0.00007 -0.00014 0.00024 0.00010 1.99636 A2 2.11709 0.00043 0.00048 0.00177 0.00224 2.11933 A3 2.16971 -0.00049 -0.00030 -0.00196 -0.00227 2.16744 A4 1.99598 0.00009 -0.00015 0.00032 0.00017 1.99615 A5 2.17002 -0.00052 -0.00035 -0.00203 -0.00237 2.16764 A6 2.11711 0.00043 0.00051 0.00169 0.00221 2.11931 A7 2.15473 -0.00004 0.00010 -0.00026 -0.00016 2.15457 A8 2.14892 0.00021 0.00047 0.00102 0.00149 2.15040 A9 1.97952 -0.00017 -0.00056 -0.00077 -0.00133 1.97819 A10 2.15593 -0.00014 -0.00011 -0.00084 -0.00095 2.15498 A11 2.14980 0.00015 0.00031 0.00071 0.00101 2.15081 A12 1.97744 -0.00001 -0.00016 0.00010 -0.00007 1.97737 D1 0.76735 0.00002 -0.01994 -0.00474 -0.02468 0.74267 D2 -2.36060 0.00001 -0.02129 -0.00391 -0.02520 -2.38580 D3 -2.35766 -0.00007 -0.02205 -0.00776 -0.02981 -2.38747 D4 0.79757 -0.00008 -0.02340 -0.00693 -0.03032 0.76725 D5 -3.13134 -0.00005 -0.00601 0.00391 -0.00210 -3.13344 D6 0.00340 -0.00006 -0.00244 -0.00124 -0.00369 -0.00029 D7 -0.00742 0.00004 -0.00377 0.00712 0.00335 -0.00407 D8 3.12731 0.00003 -0.00020 0.00196 0.00176 3.12907 D9 -0.00338 -0.00003 -0.00169 0.00043 -0.00126 -0.00464 D10 3.13155 -0.00007 -0.00048 -0.00260 -0.00307 3.12848 D11 -3.13043 -0.00004 -0.00312 0.00133 -0.00179 -3.13222 D12 0.00450 -0.00008 -0.00190 -0.00170 -0.00360 0.00089 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.038758 0.001800 NO RMS Displacement 0.016456 0.001200 NO Predicted change in Energy=-5.746355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482045 1.550704 -0.495952 2 1 0 0.802225 0.580900 -0.888115 3 6 0 -0.736541 1.500988 0.325561 4 1 0 -0.775095 0.661211 1.025557 5 6 0 -1.735500 2.380122 0.238556 6 1 0 -1.735400 3.216195 -0.446617 7 1 0 -2.629310 2.321603 0.842201 8 6 0 1.169897 2.664695 -0.749408 9 1 0 0.887965 3.638076 -0.373146 10 1 0 2.070098 2.681729 -1.346229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093996 0.000000 3 C 1.470478 2.165034 0.000000 4 H 2.164853 2.481236 1.093941 0.000000 5 C 2.478900 3.308570 1.333554 2.120473 0.000000 6 H 2.773690 3.685002 2.129769 3.101198 1.080963 7 H 3.473538 4.218942 2.126711 2.495723 1.080142 8 C 1.333549 2.120524 2.478765 3.308691 3.081945 9 H 2.130017 3.101430 2.773870 3.685630 2.973079 10 H 2.126993 2.496167 3.473651 4.219358 4.133411 6 7 8 9 10 6 H 0.000000 7 H 1.805664 0.000000 8 C 2.972639 4.133389 0.000000 9 H 2.658087 3.947327 1.080986 0.000000 10 H 3.946742 5.196475 1.080207 1.805251 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719751 0.544237 0.149932 2 1 0 1.087824 1.472580 0.596619 3 6 0 -0.719771 0.544020 -0.150207 4 1 0 -1.088132 1.472733 -0.595750 5 6 0 -1.537656 -0.478837 0.101176 6 1 0 -1.210658 -1.407323 0.547795 7 1 0 -2.595665 -0.457330 -0.115297 8 6 0 1.537644 -0.478693 -0.101104 9 1 0 1.211146 -1.407351 -0.547784 10 1 0 2.595676 -0.457674 0.115632 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4947933 5.6007484 4.6159650 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6124391713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000624 -0.000078 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464528107303E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082598 0.000036717 -0.000283817 2 1 -0.000007201 0.000059142 0.000103685 3 6 -0.000111883 -0.000025349 0.000189040 4 1 0.000009508 0.000029907 -0.000047464 5 6 0.000107233 -0.000181816 0.000006766 6 1 -0.000054740 0.000071695 -0.000022927 7 1 -0.000010458 0.000078179 -0.000021864 8 6 0.000026709 -0.000151041 0.000041053 9 1 0.000000346 0.000053945 0.000029187 10 1 -0.000042111 0.000028621 0.000006342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283817 RMS 0.000090688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108781 RMS 0.000047964 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -5.53D-06 DEPred=-5.75D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 2.4000D+00 1.6819D-01 Trust test= 9.63D-01 RLast= 5.61D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.01535 0.01908 0.02174 0.02535 Eigenvalues --- 0.02706 0.04724 0.12037 0.13311 0.15955 Eigenvalues --- 0.16005 0.16039 0.16146 0.17489 0.22055 Eigenvalues --- 0.28955 0.36845 0.37151 0.37231 0.37233 Eigenvalues --- 0.37290 0.49944 0.75293 1.03134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.07673918D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97221 0.01937 0.00842 Iteration 1 RMS(Cart)= 0.00436516 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06735 -0.00009 0.00004 -0.00034 -0.00030 2.06705 R2 2.77880 0.00011 -0.00004 0.00051 0.00047 2.77927 R3 2.52004 -0.00008 0.00001 -0.00024 -0.00023 2.51981 R4 2.06725 -0.00005 0.00004 -0.00024 -0.00020 2.06705 R5 2.52005 -0.00005 0.00001 -0.00021 -0.00019 2.51986 R6 2.04272 0.00007 -0.00002 0.00023 0.00021 2.04294 R7 2.04117 -0.00001 0.00001 -0.00005 -0.00004 2.04113 R8 2.04277 0.00006 -0.00001 0.00019 0.00018 2.04295 R9 2.04130 -0.00004 0.00001 -0.00014 -0.00013 2.04117 A1 1.99636 -0.00001 0.00000 -0.00008 -0.00008 1.99627 A2 2.11933 0.00004 -0.00008 0.00076 0.00068 2.12001 A3 2.16744 -0.00003 0.00007 -0.00069 -0.00062 2.16682 A4 1.99615 0.00002 0.00000 0.00007 0.00007 1.99623 A5 2.16764 -0.00007 0.00008 -0.00084 -0.00076 2.16689 A6 2.11931 0.00005 -0.00008 0.00077 0.00068 2.12000 A7 2.15457 0.00003 0.00000 0.00009 0.00009 2.15466 A8 2.15040 0.00006 -0.00006 0.00062 0.00056 2.15097 A9 1.97819 -0.00009 0.00006 -0.00070 -0.00064 1.97754 A10 2.15498 -0.00001 0.00003 -0.00023 -0.00019 2.15479 A11 2.15081 0.00003 -0.00004 0.00036 0.00032 2.15113 A12 1.97737 -0.00002 0.00001 -0.00012 -0.00012 1.97725 D1 0.74267 -0.00002 0.00149 0.00556 0.00705 0.74971 D2 -2.38580 -0.00002 0.00155 0.00554 0.00710 -2.37870 D3 -2.38747 0.00003 0.00171 0.00764 0.00935 -2.37812 D4 0.76725 0.00004 0.00178 0.00762 0.00940 0.77665 D5 -3.13344 0.00004 0.00030 0.00060 0.00090 -3.13253 D6 -0.00029 0.00005 0.00020 0.00191 0.00211 0.00182 D7 -0.00407 -0.00002 0.00006 -0.00162 -0.00156 -0.00563 D8 3.12907 -0.00001 -0.00004 -0.00032 -0.00036 3.12872 D9 -0.00464 -0.00001 0.00010 -0.00073 -0.00063 -0.00527 D10 3.12848 0.00002 0.00010 0.00041 0.00051 3.12899 D11 -3.13222 0.00000 0.00017 -0.00074 -0.00057 -3.13279 D12 0.00089 0.00003 0.00018 0.00040 0.00057 0.00147 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.009959 0.001800 NO RMS Displacement 0.004366 0.001200 NO Predicted change in Energy=-4.669798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481018 1.551105 -0.497830 2 1 0 0.798466 0.581645 -0.892617 3 6 0 -0.736045 1.501861 0.326413 4 1 0 -0.771485 0.664745 1.029592 5 6 0 -1.736513 2.378915 0.237320 6 1 0 -1.738680 3.212583 -0.450951 7 1 0 -2.629294 2.322185 0.842616 8 6 0 1.171131 2.664303 -0.747946 9 1 0 0.891570 3.636994 -0.367876 10 1 0 2.070216 2.681889 -1.346312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093838 0.000000 3 C 1.470729 2.165076 0.000000 4 H 2.165044 2.483252 1.093837 0.000000 5 C 2.478539 3.306517 1.333453 2.120696 0.000000 6 H 2.773043 3.681577 2.129822 3.101444 1.081076 7 H 3.473528 4.217825 2.126920 2.496702 1.080119 8 C 1.333426 2.120678 2.478476 3.306302 3.083276 9 H 2.129877 3.101480 2.773078 3.681431 2.975877 10 H 2.127005 2.496841 3.473554 4.217708 4.134111 6 7 8 9 10 6 H 0.000000 7 H 1.805357 0.000000 8 C 2.975873 4.134025 0.000000 9 H 2.665566 3.948480 1.081081 0.000000 10 H 3.948544 5.196748 1.080141 1.805206 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719502 0.543353 0.152022 2 1 0 1.085912 1.470565 0.602026 3 6 0 -0.719479 0.543367 -0.151914 4 1 0 -1.085731 1.470434 -0.602343 5 6 0 -1.538277 -0.477970 0.102128 6 1 0 -1.212620 -1.404914 0.553179 7 1 0 -2.595724 -0.457770 -0.117088 8 6 0 1.538224 -0.477977 -0.102156 9 1 0 1.212579 -1.405026 -0.553010 10 1 0 2.595759 -0.457929 0.116755 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5115127 5.5957750 4.6171953 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6113602848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000103 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523052023E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036939 -0.000047494 0.000001722 2 1 -0.000015443 0.000024391 0.000016699 3 6 -0.000024570 -0.000017042 0.000036282 4 1 -0.000000814 0.000010921 -0.000035669 5 6 0.000047307 -0.000034005 0.000043302 6 1 -0.000036595 0.000014398 -0.000024491 7 1 -0.000013631 0.000023063 -0.000017153 8 6 -0.000005448 -0.000011099 -0.000054733 9 1 0.000016114 0.000025043 0.000023514 10 1 -0.000003859 0.000011824 0.000010528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054733 RMS 0.000026845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040872 RMS 0.000017761 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -5.06D-07 DEPred=-4.67D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.70D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.01568 0.01894 0.02341 0.02627 Eigenvalues --- 0.02899 0.04739 0.10298 0.13548 0.15939 Eigenvalues --- 0.16004 0.16039 0.16128 0.17498 0.22026 Eigenvalues --- 0.28252 0.36233 0.37150 0.37231 0.37234 Eigenvalues --- 0.37300 0.49993 0.75283 1.03980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.75236840D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05096 0.02286 -0.10586 0.03204 Iteration 1 RMS(Cart)= 0.00152974 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06705 -0.00003 -0.00006 -0.00006 -0.00012 2.06693 R2 2.77927 0.00002 0.00005 0.00007 0.00011 2.77939 R3 2.51981 0.00003 0.00005 -0.00007 -0.00002 2.51979 R4 2.06705 -0.00003 -0.00005 -0.00005 -0.00010 2.06695 R5 2.51986 0.00000 -0.00004 0.00000 -0.00004 2.51982 R6 2.04294 0.00003 0.00003 0.00008 0.00011 2.04304 R7 2.04113 0.00000 -0.00001 0.00001 0.00000 2.04113 R8 2.04295 0.00003 0.00003 0.00007 0.00010 2.04304 R9 2.04117 -0.00001 -0.00002 -0.00002 -0.00004 2.04113 A1 1.99627 -0.00001 0.00002 -0.00012 -0.00009 1.99618 A2 2.12001 0.00000 0.00013 0.00004 0.00017 2.12017 A3 2.16682 0.00001 -0.00015 0.00008 -0.00007 2.16675 A4 1.99623 -0.00001 0.00004 -0.00010 -0.00006 1.99617 A5 2.16689 0.00000 -0.00016 0.00004 -0.00012 2.16677 A6 2.12000 0.00001 0.00012 0.00005 0.00017 2.12017 A7 2.15466 0.00002 -0.00002 0.00015 0.00012 2.15478 A8 2.15097 0.00002 0.00007 0.00018 0.00025 2.15121 A9 1.97754 -0.00004 -0.00005 -0.00033 -0.00037 1.97717 A10 2.15479 0.00001 -0.00006 0.00007 0.00001 2.15480 A11 2.15113 0.00001 0.00004 0.00007 0.00011 2.15124 A12 1.97725 -0.00002 0.00001 -0.00014 -0.00012 1.97713 D1 0.74971 0.00000 0.00159 0.00074 0.00233 0.75204 D2 -2.37870 0.00001 0.00176 0.00113 0.00288 -2.37582 D3 -2.37812 -0.00001 0.00165 0.00039 0.00203 -2.37609 D4 0.77665 0.00000 0.00182 0.00077 0.00259 0.77924 D5 -3.13253 0.00002 0.00081 -0.00038 0.00043 -3.13211 D6 0.00182 -0.00001 0.00021 -0.00024 -0.00003 0.00179 D7 -0.00563 0.00002 0.00074 -0.00001 0.00074 -0.00490 D8 3.12872 0.00000 0.00014 0.00014 0.00028 3.12900 D9 -0.00527 0.00002 0.00013 0.00016 0.00029 -0.00498 D10 3.12899 -0.00001 -0.00013 -0.00025 -0.00038 3.12861 D11 -3.13279 0.00003 0.00032 0.00057 0.00089 -3.13190 D12 0.00147 0.00000 0.00005 0.00017 0.00022 0.00169 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003595 0.001800 NO RMS Displacement 0.001530 0.001200 NO Predicted change in Energy=-6.092518D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480856 1.551305 -0.498079 2 1 0 0.797062 0.581996 -0.894051 3 6 0 -0.735780 1.502288 0.326914 4 1 0 -0.770452 0.665770 1.030759 5 6 0 -1.736810 2.378597 0.237105 6 1 0 -1.740044 3.211261 -0.452464 7 1 0 -2.629515 2.322166 0.842538 8 6 0 1.171591 2.664234 -0.747631 9 1 0 0.893306 3.636727 -0.365974 10 1 0 2.070172 2.681880 -1.346709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093773 0.000000 3 C 1.470789 2.165016 0.000000 4 H 2.165015 2.483750 1.093784 0.000000 5 C 2.478498 3.305722 1.333433 2.120734 0.000000 6 H 2.773073 3.680345 2.129922 3.101546 1.081132 7 H 3.473599 4.217270 2.127041 2.497037 1.080118 8 C 1.333417 2.120714 2.478473 3.305762 3.083843 9 H 2.129919 3.101534 2.773058 3.680427 2.977266 10 H 2.127040 2.497042 3.473588 4.217369 4.134436 6 7 8 9 10 6 H 0.000000 7 H 1.805181 0.000000 8 C 2.977243 4.134495 0.000000 9 H 2.668902 3.949537 1.081132 0.000000 10 H 3.949388 5.197043 1.080118 1.805156 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719411 0.543117 0.152481 2 1 0 1.085060 1.469768 0.604098 3 6 0 -0.719404 0.543095 -0.152528 4 1 0 -1.085115 1.469834 -0.603939 5 6 0 -1.538519 -0.477758 0.102332 6 1 0 -1.213471 -1.404132 0.555126 7 1 0 -2.595897 -0.457821 -0.117238 8 6 0 1.538524 -0.477725 -0.102349 9 1 0 1.213515 -1.404095 -0.555179 10 1 0 2.595841 -0.457925 0.117520 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5176549 5.5936820 4.6172489 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6101915738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000042 -0.000009 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522513367E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001418 -0.000004823 0.000008439 2 1 -0.000001296 0.000001846 0.000002983 3 6 -0.000014806 -0.000014276 -0.000007596 4 1 0.000002484 0.000010176 -0.000000799 5 6 0.000008518 -0.000018699 -0.000002955 6 1 -0.000002579 0.000005438 0.000003734 7 1 0.000001920 0.000009349 0.000002645 8 6 0.000001447 0.000004317 -0.000011033 9 1 0.000003128 0.000003411 0.000001889 10 1 0.000002602 0.000003262 0.000002692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018699 RMS 0.000007007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014098 RMS 0.000004940 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -5.39D-08 DEPred=-6.09D-08 R= 8.84D-01 Trust test= 8.84D-01 RLast= 5.18D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.01739 0.01851 0.02297 0.02499 Eigenvalues --- 0.03149 0.04849 0.09427 0.13625 0.15933 Eigenvalues --- 0.16004 0.16042 0.16136 0.17490 0.21976 Eigenvalues --- 0.27415 0.36119 0.37151 0.37233 0.37235 Eigenvalues --- 0.37306 0.50126 0.75211 1.03638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.63253487D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77351 0.24643 0.00526 -0.03273 0.00753 Iteration 1 RMS(Cart)= 0.00041754 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 0.00000 0.00000 -0.00002 -0.00002 2.06691 R2 2.77939 0.00000 0.00000 0.00000 0.00000 2.77939 R3 2.51979 0.00001 0.00002 0.00001 0.00002 2.51981 R4 2.06695 -0.00001 0.00000 -0.00003 -0.00003 2.06692 R5 2.51982 -0.00001 -0.00001 -0.00001 -0.00002 2.51981 R6 2.04304 0.00000 -0.00001 0.00003 0.00001 2.04306 R7 2.04113 0.00000 -0.00001 0.00000 0.00000 2.04113 R8 2.04304 0.00000 -0.00001 0.00003 0.00001 2.04306 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04112 A1 1.99618 0.00000 0.00003 -0.00005 -0.00002 1.99616 A2 2.12017 0.00000 0.00001 -0.00002 -0.00001 2.12017 A3 2.16675 0.00000 -0.00004 0.00007 0.00003 2.16678 A4 1.99617 0.00000 0.00002 -0.00002 0.00000 1.99617 A5 2.16677 0.00000 -0.00004 0.00005 0.00001 2.16678 A6 2.12017 0.00000 0.00001 -0.00002 -0.00001 2.12016 A7 2.15478 0.00000 -0.00003 0.00007 0.00004 2.15481 A8 2.15121 0.00000 -0.00002 0.00007 0.00004 2.15125 A9 1.97717 -0.00001 0.00006 -0.00013 -0.00008 1.97709 A10 2.15480 0.00000 -0.00003 0.00004 0.00001 2.15481 A11 2.15124 0.00000 0.00000 0.00003 0.00002 2.15126 A12 1.97713 0.00000 0.00003 -0.00007 -0.00004 1.97709 D1 0.75204 0.00000 -0.00029 -0.00033 -0.00062 0.75142 D2 -2.37582 -0.00001 -0.00038 -0.00057 -0.00095 -2.37677 D3 -2.37609 0.00000 -0.00023 -0.00033 -0.00057 -2.37665 D4 0.77924 0.00000 -0.00032 -0.00057 -0.00089 0.77835 D5 -3.13211 0.00000 0.00008 0.00011 0.00019 -3.13191 D6 0.00179 0.00000 0.00004 -0.00009 -0.00005 0.00174 D7 -0.00490 0.00000 0.00002 0.00011 0.00013 -0.00477 D8 3.12900 0.00000 -0.00002 -0.00009 -0.00011 3.12888 D9 -0.00498 0.00000 -0.00005 0.00018 0.00013 -0.00485 D10 3.12861 0.00001 0.00003 0.00033 0.00036 3.12898 D11 -3.13190 -0.00001 -0.00015 -0.00007 -0.00022 -3.13212 D12 0.00169 0.00000 -0.00006 0.00007 0.00001 0.00170 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-8.542385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3728 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.477 -DE/DX = 0.0 ! ! A3 A(3,1,8) 124.1456 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.372 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1466 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4767 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.4598 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.2554 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2834 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.4609 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.2568 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.281 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0888 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.1244 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -136.1397 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 44.6472 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -179.4565 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.1024 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.2805 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 179.2783 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -0.2853 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 179.2563 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -179.4448 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 0.0967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480856 1.551305 -0.498079 2 1 0 0.797062 0.581996 -0.894051 3 6 0 -0.735780 1.502288 0.326914 4 1 0 -0.770452 0.665770 1.030759 5 6 0 -1.736810 2.378597 0.237105 6 1 0 -1.740044 3.211261 -0.452464 7 1 0 -2.629515 2.322166 0.842538 8 6 0 1.171591 2.664234 -0.747631 9 1 0 0.893306 3.636727 -0.365974 10 1 0 2.070172 2.681880 -1.346709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093773 0.000000 3 C 1.470789 2.165016 0.000000 4 H 2.165015 2.483750 1.093784 0.000000 5 C 2.478498 3.305722 1.333433 2.120734 0.000000 6 H 2.773073 3.680345 2.129922 3.101546 1.081132 7 H 3.473599 4.217270 2.127041 2.497037 1.080118 8 C 1.333417 2.120714 2.478473 3.305762 3.083843 9 H 2.129919 3.101534 2.773058 3.680427 2.977266 10 H 2.127040 2.497042 3.473588 4.217369 4.134436 6 7 8 9 10 6 H 0.000000 7 H 1.805181 0.000000 8 C 2.977243 4.134495 0.000000 9 H 2.668902 3.949537 1.081132 0.000000 10 H 3.949388 5.197043 1.080118 1.805156 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719411 0.543117 0.152481 2 1 0 1.085060 1.469768 0.604098 3 6 0 -0.719404 0.543095 -0.152528 4 1 0 -1.085115 1.469834 -0.603939 5 6 0 -1.538519 -0.477758 0.102332 6 1 0 -1.213471 -1.404132 0.555126 7 1 0 -2.595897 -0.457821 -0.117238 8 6 0 1.538524 -0.477725 -0.102349 9 1 0 1.213515 -1.404095 -0.555179 10 1 0 2.595841 -0.457925 0.117520 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5176549 5.5936820 4.6172489 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94202 -0.80280 -0.68313 -0.61421 Alpha occ. eigenvalues -- -0.54480 -0.53675 -0.47188 -0.43498 -0.41328 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112719 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858762 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112720 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858764 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331140 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846216 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851159 0.000000 0.000000 0.000000 8 C 0.000000 4.331144 0.000000 0.000000 9 H 0.000000 0.000000 0.846215 0.000000 10 H 0.000000 0.000000 0.000000 0.851160 Mulliken charges: 1 1 C -0.112719 2 H 0.141238 3 C -0.112720 4 H 0.141236 5 C -0.331140 6 H 0.153784 7 H 0.148841 8 C -0.331144 9 H 0.153785 10 H 0.148840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028519 3 C 0.028516 5 C -0.028515 8 C -0.028519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1430 Z= 0.0004 Tot= 0.1430 N-N= 7.061019157382D+01 E-N=-1.143408545374D+02 KE=-1.311228923802D+01 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RPM6|ZDO|C4H6|SL8514|20-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||s-cis buta diene pm6||0,1|C,0.4808556812,1.55130478,-0.4980791923|H,0.7970615838, 0.5819960036,-0.8940510928|C,-0.7357800596,1.5022876868,0.326913935|H, -0.7704520654,0.6657696843,1.0307593741|C,-1.7368104031,2.3785965776,0 .237105239|H,-1.7400441163,3.2112613036,-0.4524639168|H,-2.629515249,2 .3221664696,0.8425382417|C,1.1715905517,2.6642339933,-0.7476305963|H,0 .8933064728,3.6367270965,-0.3659738564|H,2.0701719438,2.6818796946,-1. 3467086952||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=5.646 e-009|RMSF=7.007e-006|Dipole=0.0084752,-0.0548671,0.0092278|PG=C01 [X( C4H6)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 20:30:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" ------------------- s-cis butadiene pm6 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4808556812,1.55130478,-0.4980791923 H,0,0.7970615838,0.5819960036,-0.8940510928 C,0,-0.7357800596,1.5022876868,0.326913935 H,0,-0.7704520654,0.6657696843,1.0307593741 C,0,-1.7368104031,2.3785965776,0.237105239 H,0,-1.7400441163,3.2112613036,-0.4524639168 H,0,-2.629515249,2.3221664696,0.8425382417 C,0,1.1715905517,2.6642339933,-0.7476305963 H,0,0.8933064728,3.6367270965,-0.3659738564 H,0,2.0701719438,2.6818796946,-1.3467086952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3334 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0801 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3728 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.477 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 124.1456 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.372 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 124.1466 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.4767 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.4598 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 123.2554 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.2834 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.4609 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.2568 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.281 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 43.0888 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -136.1244 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -136.1397 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 44.6472 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -179.4565 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 0.1024 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -0.2805 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) 179.2783 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -0.2853 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 179.2563 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -179.4448 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 0.0967 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480856 1.551305 -0.498079 2 1 0 0.797062 0.581996 -0.894051 3 6 0 -0.735780 1.502288 0.326914 4 1 0 -0.770452 0.665770 1.030759 5 6 0 -1.736810 2.378597 0.237105 6 1 0 -1.740044 3.211261 -0.452464 7 1 0 -2.629515 2.322166 0.842538 8 6 0 1.171591 2.664234 -0.747631 9 1 0 0.893306 3.636727 -0.365974 10 1 0 2.070172 2.681880 -1.346709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093773 0.000000 3 C 1.470789 2.165016 0.000000 4 H 2.165015 2.483750 1.093784 0.000000 5 C 2.478498 3.305722 1.333433 2.120734 0.000000 6 H 2.773073 3.680345 2.129922 3.101546 1.081132 7 H 3.473599 4.217270 2.127041 2.497037 1.080118 8 C 1.333417 2.120714 2.478473 3.305762 3.083843 9 H 2.129919 3.101534 2.773058 3.680427 2.977266 10 H 2.127040 2.497042 3.473588 4.217369 4.134436 6 7 8 9 10 6 H 0.000000 7 H 1.805181 0.000000 8 C 2.977243 4.134495 0.000000 9 H 2.668902 3.949537 1.081132 0.000000 10 H 3.949388 5.197043 1.080118 1.805156 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719411 0.543117 0.152481 2 1 0 1.085060 1.469768 0.604098 3 6 0 -0.719404 0.543095 -0.152528 4 1 0 -1.085115 1.469834 -0.603939 5 6 0 -1.538519 -0.477758 0.102332 6 1 0 -1.213471 -1.404132 0.555126 7 1 0 -2.595897 -0.457821 -0.117238 8 6 0 1.538524 -0.477725 -0.102349 9 1 0 1.213515 -1.404095 -0.555179 10 1 0 2.595841 -0.457925 0.117520 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5176549 5.5936820 4.6172489 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6101915738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\scis_butadiene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522513363E-01 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94202 -0.80280 -0.68313 -0.61421 Alpha occ. eigenvalues -- -0.54480 -0.53675 -0.47188 -0.43498 -0.41328 Alpha occ. eigenvalues -- -0.35902 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112719 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858762 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112720 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858764 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331140 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846216 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.851159 0.000000 0.000000 0.000000 8 C 0.000000 4.331144 0.000000 0.000000 9 H 0.000000 0.000000 0.846215 0.000000 10 H 0.000000 0.000000 0.000000 0.851160 Mulliken charges: 1 1 C -0.112719 2 H 0.141238 3 C -0.112720 4 H 0.141236 5 C -0.331140 6 H 0.153784 7 H 0.148841 8 C -0.331144 9 H 0.153785 10 H 0.148840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028519 3 C 0.028516 5 C -0.028515 8 C -0.028519 APT charges: 1 1 C -0.085361 2 H 0.149129 3 C -0.085369 4 H 0.149129 5 C -0.427464 6 H 0.168170 7 H 0.195524 8 C -0.427472 9 H 0.168175 10 H 0.195523 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063768 3 C 0.063759 5 C -0.063771 8 C -0.063774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1430 Z= 0.0004 Tot= 0.1430 N-N= 7.061019157382D+01 E-N=-1.143408545371D+02 KE=-1.311228923803D+01 Exact polarizability: 50.202 0.000 36.596 -3.209 0.000 11.238 Approx polarizability: 30.367 0.000 29.160 -1.598 0.000 7.196 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1623 -0.5623 -0.1563 0.4484 0.9719 3.2983 Low frequencies --- 77.9489 281.9921 431.2747 Diagonal vibrational polarizability: 1.8280301 2.9982022 5.6184239 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.9487 281.9921 431.2747 Red. masses -- 1.6809 2.2340 1.3837 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1997 0.7317 7.4227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 0.05 0.07 0.07 2 1 -0.15 -0.17 0.44 0.03 -0.04 0.25 0.12 0.16 -0.20 3 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 0.05 -0.07 0.07 4 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.25 0.12 -0.16 -0.20 5 6 -0.07 0.06 0.08 0.20 -0.05 0.02 -0.04 -0.02 -0.04 6 1 -0.17 0.18 0.39 0.38 0.11 0.22 -0.27 0.07 0.29 7 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 0.04 -0.02 -0.49 8 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 -0.04 0.02 -0.04 9 1 0.17 0.18 -0.39 -0.38 0.11 -0.22 -0.27 -0.07 0.29 10 1 0.04 0.05 0.07 -0.22 -0.35 0.07 0.04 0.02 -0.49 4 5 6 A A A Frequencies -- 601.7723 675.1827 915.4051 Red. masses -- 1.7103 1.3262 1.5078 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8430 0.5709 5.0025 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 2 1 -0.02 0.12 0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 3 6 0.09 -0.14 -0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 4 1 -0.02 -0.12 0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 5 6 -0.05 -0.03 0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 6 1 -0.26 -0.24 -0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 1 -0.11 0.38 0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 8 6 -0.05 0.03 0.02 0.02 -0.02 0.00 -0.12 -0.01 -0.03 9 1 -0.26 0.24 -0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 10 1 -0.11 -0.38 0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 7 8 9 A A A Frequencies -- 935.3597 972.9619 1038.6916 Red. masses -- 1.1660 1.3852 1.5462 Frc consts -- 0.6010 0.7726 0.9828 IR Inten -- 28.9670 4.8025 38.7644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.07 0.05 0.05 -0.11 0.07 0.08 0.00 2 1 -0.20 -0.19 0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 3 6 0.01 -0.02 -0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 4 1 -0.20 0.19 0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 5 6 0.01 0.00 0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 6 1 -0.15 0.05 0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 7 1 0.06 0.03 -0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 8 6 0.01 0.00 0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 9 1 -0.15 -0.05 0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 10 1 0.06 -0.03 -0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 10 11 12 A A A Frequencies -- 1045.1590 1046.8479 1136.8865 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.1480 134.7452 0.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.11 0.06 0.09 2 1 -0.02 0.00 0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 3 6 0.00 -0.01 -0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 4 1 0.02 0.00 -0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 5 6 -0.02 0.04 0.11 0.03 -0.05 -0.10 -0.02 -0.05 0.02 6 1 0.09 -0.19 -0.46 -0.13 0.18 0.46 -0.27 -0.12 0.00 7 1 0.09 -0.18 -0.43 -0.08 0.21 0.42 -0.04 0.04 0.01 8 6 0.02 0.04 -0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 9 1 -0.09 -0.19 0.46 -0.13 -0.18 0.46 0.27 -0.12 0.00 10 1 -0.09 -0.18 0.43 -0.08 -0.21 0.42 0.04 0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3541 1285.9408 1328.6413 Red. masses -- 1.1427 1.3862 1.0873 Frc consts -- 1.0678 1.3505 1.1309 IR Inten -- 0.3129 0.2119 10.9251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 -0.09 -0.05 -0.03 -0.03 0.03 0.00 2 1 0.60 -0.28 0.03 0.50 -0.29 0.01 0.14 -0.04 0.02 3 6 -0.04 0.01 -0.03 0.09 -0.05 0.03 -0.03 -0.03 0.00 4 1 0.60 0.28 0.03 -0.50 -0.29 -0.01 0.14 0.04 0.02 5 6 0.01 -0.05 0.03 -0.02 0.06 -0.02 -0.02 -0.03 0.01 6 1 -0.19 -0.12 0.01 0.33 0.16 -0.02 0.46 0.15 0.04 7 1 0.00 -0.05 0.02 0.01 0.08 -0.03 0.03 0.46 -0.18 8 6 0.01 0.05 0.03 0.02 0.06 0.02 -0.02 0.03 0.01 9 1 -0.19 0.12 0.01 -0.33 0.16 0.02 0.46 -0.15 0.04 10 1 0.00 0.05 0.02 -0.01 0.08 0.03 0.03 -0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5119 1778.4192 1789.4891 Red. masses -- 1.2726 8.4048 9.0937 Frc consts -- 1.3675 15.6619 17.1574 IR Inten -- 24.4617 2.3426 0.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 0.27 -0.33 -0.07 0.38 -0.29 -0.05 2 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 3 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 4 1 0.09 0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 5 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 0.24 0.28 -0.07 6 1 0.42 0.12 0.04 0.11 -0.16 0.10 -0.10 0.18 -0.08 7 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 8 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 9 1 -0.42 0.12 -0.04 0.11 0.16 0.10 0.11 0.18 0.08 10 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5715 2723.6093 2746.5384 Red. masses -- 1.0803 1.0832 1.0829 Frc consts -- 4.7144 4.7344 4.8129 IR Inten -- 34.2901 0.0452 73.8028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 2 1 0.13 0.33 0.16 0.12 0.29 0.14 -0.19 -0.50 -0.24 3 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 4 1 0.13 -0.33 0.16 -0.12 0.29 -0.14 -0.19 0.50 -0.24 5 6 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.03 -0.02 0.01 6 1 -0.11 0.38 -0.18 0.11 -0.39 0.18 -0.05 0.21 -0.10 7 1 -0.39 -0.02 -0.07 0.42 0.02 0.08 -0.29 -0.01 -0.05 8 6 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.02 0.01 9 1 -0.11 -0.38 -0.18 -0.11 -0.39 -0.18 -0.05 -0.21 -0.10 10 1 -0.39 0.02 -0.07 -0.42 0.02 -0.08 -0.29 0.01 -0.05 22 23 24 A A A Frequencies -- 2752.5927 2784.5653 2790.5972 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3271 140.9174 74.7379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 0.02 0.01 3 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.20 0.52 -0.26 0.01 -0.04 0.02 0.00 0.02 -0.01 5 6 0.03 -0.02 0.01 0.03 0.04 -0.01 -0.03 -0.04 0.01 6 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 -0.15 0.43 -0.21 7 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 0.49 -0.01 0.10 8 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 9 1 0.05 0.20 0.09 0.15 0.42 0.21 0.15 0.43 0.21 10 1 0.24 -0.01 0.05 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87258 322.63922 390.86938 X 0.99998 -0.00001 0.00661 Y 0.00001 1.00000 0.00001 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03268 0.26845 0.22159 Rotational constants (GHZ): 21.51765 5.59368 4.61725 Zero-point vibrational energy 206184.2 (Joules/Mol) 49.27922 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.15 405.72 620.51 865.82 971.44 (Kelvin) 1317.06 1345.77 1399.87 1494.44 1503.75 1506.18 1635.72 1811.93 1850.18 1911.62 1943.08 2558.75 2574.67 3915.73 3918.66 3951.65 3960.36 4006.36 4015.04 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.862 Vibration 1 0.599 1.964 3.942 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249662D-23 -23.602648 -54.347104 Total V=0 0.330541D+13 12.519225 28.826581 Vib (Bot) 0.434220D-35 -35.362290 -81.424683 Vib (Bot) 1 0.264287D+01 0.422075 0.971865 Vib (Bot) 2 0.681080D+00 -0.166802 -0.384075 Vib (Bot) 3 0.403607D+00 -0.394042 -0.907314 Vib (Bot) 4 0.247681D+00 -0.606107 -1.395614 Vib (V=0) 0.574887D+01 0.759582 1.749003 Vib (V=0) 1 0.318975D+01 0.503757 1.159942 Vib (V=0) 2 0.134491D+01 0.128693 0.296326 Vib (V=0) 3 0.114257D+01 0.057883 0.133282 Vib (V=0) 4 0.105798D+01 0.024479 0.056365 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368155D+05 4.566031 10.513674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001419 -0.000004822 0.000008439 2 1 -0.000001296 0.000001846 0.000002983 3 6 -0.000014806 -0.000014276 -0.000007595 4 1 0.000002484 0.000010176 -0.000000799 5 6 0.000008518 -0.000018700 -0.000002956 6 1 -0.000002579 0.000005438 0.000003734 7 1 0.000001920 0.000009349 0.000002645 8 6 0.000001447 0.000004317 -0.000011033 9 1 0.000003128 0.000003411 0.000001890 10 1 0.000002602 0.000003262 0.000002692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018700 RMS 0.000007007 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014098 RMS 0.000004940 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10541 0.10952 0.11244 0.13354 0.14007 Eigenvalues --- 0.26894 0.26927 0.27509 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77719 0.78882 Angle between quadratic step and forces= 77.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062213 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 0.00000 0.00000 -0.00001 -0.00001 2.06692 R2 2.77939 0.00000 0.00000 -0.00001 -0.00001 2.77938 R3 2.51979 0.00001 0.00000 0.00002 0.00002 2.51982 R4 2.06695 -0.00001 0.00000 -0.00003 -0.00003 2.06692 R5 2.51982 -0.00001 0.00000 -0.00001 -0.00001 2.51982 R6 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R7 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R8 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.99618 0.00000 0.00000 -0.00001 -0.00001 1.99617 A2 2.12017 0.00000 0.00000 -0.00004 -0.00004 2.12013 A3 2.16675 0.00000 0.00000 0.00005 0.00005 2.16680 A4 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A5 2.16677 0.00000 0.00000 0.00003 0.00003 2.16680 A6 2.12017 0.00000 0.00000 -0.00003 -0.00003 2.12013 A7 2.15478 0.00000 0.00000 0.00005 0.00005 2.15483 A8 2.15121 0.00000 0.00000 0.00005 0.00005 2.15126 A9 1.97717 -0.00001 0.00000 -0.00009 -0.00009 1.97708 A10 2.15480 0.00000 0.00000 0.00003 0.00003 2.15483 A11 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A12 1.97713 0.00000 0.00000 -0.00005 -0.00005 1.97708 D1 0.75204 0.00000 0.00000 -0.00103 -0.00103 0.75101 D2 -2.37582 -0.00001 0.00000 -0.00128 -0.00128 -2.37710 D3 -2.37609 0.00000 0.00000 -0.00101 -0.00101 -2.37710 D4 0.77924 0.00000 0.00000 -0.00126 -0.00126 0.77798 D5 -3.13211 0.00000 0.00000 0.00007 0.00007 -3.13203 D6 0.00179 0.00000 0.00000 -0.00005 -0.00005 0.00174 D7 -0.00490 0.00000 0.00000 0.00006 0.00006 -0.00484 D8 3.12900 0.00000 0.00000 -0.00007 -0.00007 3.12893 D9 -0.00498 0.00000 0.00000 0.00014 0.00014 -0.00484 D10 3.12861 0.00001 0.00000 0.00032 0.00032 3.12893 D11 -3.13190 -0.00001 0.00000 -0.00013 -0.00013 -3.13203 D12 0.00169 0.00000 0.00000 0.00005 0.00005 0.00174 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-7.166859D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3334 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3334 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0811 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0801 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3728 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.477 -DE/DX = 0.0 ! ! A3 A(3,1,8) 124.1456 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.372 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1466 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4767 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.4598 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.2554 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2834 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.4609 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.2568 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.281 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 43.0888 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -136.1244 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -136.1397 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 44.6472 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -179.4565 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.1024 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.2805 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 179.2783 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -0.2853 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 179.2563 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -179.4448 -DE/DX = 0.0 ! ! 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NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 20:30:51 2017.