Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4696. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadien e trans 1.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72194 1.7414 -0.87365 H -0.34806 1.74142 -0.87365 C 1.23526 0.28947 -0.87365 H 0.87858 -0.21493 0. H 0.87858 -0.21493 -1.7473 C 2.77526 0.28945 -0.87366 H 3.13193 0.79215 -1.74829 H 3.13193 0.79555 -0.00099 C 3.28857 -1.16248 -0.87084 H 2.93153 -1.6687 -1.74328 C 2.77576 -1.8858 0.3883 H 1.78403 -2.24725 0.21298 H 2.76622 -1.20358 1.21255 C 1.23528 2.46736 -2.13106 H 0.59217 3.29302 -2.35375 H 1.24226 1.78769 -2.95744 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(1,14) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4713 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A17 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(9,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A22 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -60.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 59.9999 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 179.9999 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 179.9999 estimate D2E/DX2 ! ! D5 D(14,1,3,5) -60.0001 estimate D2E/DX2 ! ! D6 D(14,1,3,6) 59.9999 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 36.7567 estimate D2E/DX2 ! ! D8 D(2,1,14,16) -83.2433 estimate D2E/DX2 ! ! D9 D(3,1,14,15) 156.7567 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 36.7567 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.1112 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 59.8888 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 179.8887 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 179.8888 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -60.1112 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 59.8888 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 59.8888 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 179.8888 estimate D2E/DX2 ! ! D19 D(5,3,6,9) -60.1113 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 59.9745 estimate D2E/DX2 ! ! D21 D(3,6,9,11) -60.0254 estimate D2E/DX2 ! ! D22 D(7,6,9,10) -60.0254 estimate D2E/DX2 ! ! D23 D(7,6,9,11) 179.9746 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 179.9745 estimate D2E/DX2 ! ! D25 D(8,6,9,11) 59.9746 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 83.4197 estimate D2E/DX2 ! ! D27 D(6,9,11,13) -36.5803 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -36.5803 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -156.5803 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721940 1.741403 -0.873652 2 1 0 -0.348060 1.741416 -0.873652 3 6 0 1.235255 0.289471 -0.873652 4 1 0 0.878584 -0.214927 0.000001 5 1 0 0.878581 -0.214929 -1.747302 6 6 0 2.775255 0.289453 -0.873655 7 1 0 3.131926 0.792153 -1.748286 8 1 0 3.131930 0.795547 -0.000986 9 6 0 3.288571 -1.162477 -0.870836 10 1 0 2.931530 -1.668700 -1.743281 11 6 0 2.775759 -1.885803 0.388300 12 1 0 1.784035 -2.247254 0.212982 13 1 0 2.766219 -1.203584 1.212549 14 6 0 1.235282 2.467359 -2.131056 15 1 0 0.592166 3.293016 -2.353748 16 1 0 1.242261 1.787691 -2.957436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.148263 0.000000 4 H 2.148263 2.468847 1.070000 0.000000 5 H 2.148263 2.468845 1.070000 1.747303 0.000000 6 C 2.514809 3.444314 1.540000 2.148263 2.148263 7 H 2.733878 3.711655 2.148263 3.024610 2.468153 8 H 2.732077 3.710330 2.148263 2.469540 3.024610 9 C 3.875580 4.653782 2.514809 2.732077 2.733879 10 H 4.155400 4.810495 2.732771 3.060568 2.515565 11 C 4.355148 4.950504 2.949150 2.557709 3.309365 12 H 4.268279 4.651461 2.813699 2.235074 2.965283 13 H 4.147801 4.766969 2.987523 2.451709 3.647099 14 C 1.540000 2.148263 2.514809 3.444314 2.732979 15 H 2.148263 2.341405 3.409624 4.234128 3.571483 16 H 2.148263 2.621721 2.566490 3.590149 2.367947 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.469005 3.024610 1.070000 0.000000 11 C 2.514810 3.444314 2.732772 1.540000 2.148263 12 H 2.932265 3.860230 3.334853 2.148263 2.340605 13 H 2.565441 3.589324 2.367053 2.148263 2.996763 14 C 2.948873 2.559313 3.305969 4.356588 4.487161 15 H 3.997243 3.615423 4.268869 5.414892 5.519414 16 H 2.989470 2.454378 3.646340 4.152683 4.034160 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 5.260252 5.293697 5.196084 0.000000 15 H 6.253565 6.221194 6.137133 1.070000 0.000000 16 H 5.200012 5.160024 5.353405 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722610 0.739803 -0.275461 2 1 0 -2.197374 1.571767 0.201336 3 6 0 -0.302941 0.563071 0.294543 4 1 0 0.266943 1.450492 0.113942 5 1 0 -0.361194 0.384820 1.347982 6 6 0 0.380363 -0.634337 -0.391686 7 1 0 -0.188479 -1.522094 -0.209460 8 1 0 0.436872 -0.456945 -1.445364 9 6 0 1.801044 -0.809351 0.176326 10 1 0 1.744558 -0.986301 1.230080 11 6 0 2.619947 0.468114 -0.086508 12 1 0 2.413620 1.187654 0.678078 13 1 0 2.351979 0.873744 -1.039690 14 6 0 -2.542815 -0.537421 -0.015533 15 1 0 -3.586012 -0.299657 -0.025891 16 1 0 -2.278843 -0.942750 0.938892 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5791816 1.7573610 1.5996373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4581658837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723201. 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(RHF) = -231.402883482 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21562 -11.20388 -11.19731 -11.18175 -11.18009 Alpha occ. eigenvalues -- -11.17805 -1.10657 -1.02900 -0.94264 -0.88143 Alpha occ. eigenvalues -- -0.77727 -0.76213 -0.65713 -0.61056 -0.59587 Alpha occ. eigenvalues -- -0.56912 -0.53368 -0.52518 -0.50008 -0.48196 Alpha occ. eigenvalues -- -0.46464 -0.31814 -0.30121 Alpha virt. eigenvalues -- 0.04855 0.06172 0.26257 0.29040 0.29958 Alpha virt. eigenvalues -- 0.31237 0.33243 0.34341 0.36889 0.37782 Alpha virt. eigenvalues -- 0.38555 0.40209 0.41726 0.45319 0.45908 Alpha virt. eigenvalues -- 0.46723 0.50618 0.89609 0.92236 0.93649 Alpha virt. eigenvalues -- 0.96468 0.98018 0.99874 1.00416 1.01576 Alpha virt. eigenvalues -- 1.03545 1.05434 1.06712 1.09680 1.10618 Alpha virt. eigenvalues -- 1.12413 1.17374 1.22747 1.23087 1.30050 Alpha virt. eigenvalues -- 1.34109 1.36402 1.38015 1.39467 1.42228 Alpha virt. eigenvalues -- 1.43147 1.45471 1.48378 1.50128 1.54431 Alpha virt. eigenvalues -- 1.78059 1.92312 2.12111 2.26800 2.31731 Alpha virt. eigenvalues -- 2.52766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.481791 0.369098 0.228063 -0.041571 -0.041982 -0.077587 2 H 0.369098 0.468679 -0.057429 -0.002599 0.003920 0.003267 3 C 0.228063 -0.057429 5.587563 0.380954 0.376506 0.248001 4 H -0.041571 -0.002599 0.380954 0.499199 -0.025530 -0.044624 5 H -0.041982 0.003920 0.376506 -0.025530 0.505050 -0.046364 6 C -0.077587 0.003267 0.248001 -0.044624 -0.046364 5.540838 7 H -0.001499 -0.000012 -0.054557 0.002805 -0.000521 0.372130 8 H 0.001066 0.000103 -0.046027 -0.001551 0.003279 0.375945 9 C 0.005120 -0.000069 -0.092782 0.000524 0.001766 0.232870 10 H -0.000117 0.000003 0.001230 0.000245 0.003029 -0.064981 11 C 0.000882 -0.000024 -0.027486 0.004251 0.000142 -0.100665 12 H 0.000026 -0.000002 0.001145 -0.002179 0.000137 0.007376 13 H -0.000014 0.000000 -0.001363 0.001103 0.000091 -0.002260 14 C 0.435509 -0.048145 -0.099364 0.003923 -0.005754 -0.006513 15 H -0.049161 -0.001639 0.004101 -0.000063 -0.000156 0.000175 16 H -0.055934 0.005991 -0.003530 -0.000030 0.001668 -0.000638 7 8 9 10 11 12 1 C -0.001499 0.001066 0.005120 -0.000117 0.000882 0.000026 2 H -0.000012 0.000103 -0.000069 0.000003 -0.000024 -0.000002 3 C -0.054557 -0.046027 -0.092782 0.001230 -0.027486 0.001145 4 H 0.002805 -0.001551 0.000524 0.000245 0.004251 -0.002179 5 H -0.000521 0.003279 0.001766 0.003029 0.000142 0.000137 6 C 0.372130 0.375945 0.232870 -0.064981 -0.100665 0.007376 7 H 0.492615 -0.017596 -0.039787 -0.000653 0.005169 -0.000259 8 H -0.017596 0.478862 -0.040771 0.003291 -0.001245 0.000121 9 C -0.039787 -0.040771 5.461804 0.373371 0.456217 -0.051259 10 H -0.000653 0.003291 0.373371 0.521450 -0.050772 -0.002019 11 C 0.005169 -0.001245 0.456217 -0.050772 5.410615 0.359432 12 H -0.000259 0.000121 -0.051259 -0.002019 0.359432 0.505912 13 H 0.000093 0.003922 -0.059060 0.003842 0.375445 -0.042899 14 C 0.004825 0.001393 -0.000037 -0.000003 -0.000010 0.000000 15 H 0.000091 -0.000023 0.000001 0.000000 0.000000 0.000000 16 H 0.000039 0.000098 0.000010 0.000011 -0.000004 0.000000 13 14 15 16 1 C -0.000014 0.435509 -0.049161 -0.055934 2 H 0.000000 -0.048145 -0.001639 0.005991 3 C -0.001363 -0.099364 0.004101 -0.003530 4 H 0.001103 0.003923 -0.000063 -0.000030 5 H 0.000091 -0.005754 -0.000156 0.001668 6 C -0.002260 -0.006513 0.000175 -0.000638 7 H 0.000093 0.004825 0.000091 0.000039 8 H 0.003922 0.001393 -0.000023 0.000098 9 C -0.059060 -0.000037 0.000001 0.000010 10 H 0.003842 -0.000003 0.000000 0.000011 11 C 0.375445 -0.000010 0.000000 -0.000004 12 H -0.042899 0.000000 0.000000 0.000000 13 H 0.526947 0.000000 0.000000 0.000000 14 C 0.000000 5.420290 0.375808 0.362427 15 H 0.000000 0.375808 0.502763 -0.040827 16 H 0.000000 0.362427 -0.040827 0.495413 Mulliken charges: 1 1 C -0.253688 2 H 0.258858 3 C -0.445024 4 H 0.225143 5 H 0.224718 6 C -0.436969 7 H 0.237115 8 H 0.239133 9 C -0.247918 10 H 0.212073 11 C -0.431948 12 H 0.224468 13 H 0.194153 14 C -0.444350 15 H 0.208931 16 H 0.235306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005170 3 C 0.004837 6 C 0.039279 9 C -0.035846 11 C -0.013328 14 C -0.000113 Electronic spatial extent (au): = 781.0089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8679 Y= 1.1825 Z= 1.7540 Tot= 2.8220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8649 YY= -40.1193 ZZ= -39.3808 XY= 0.0415 XZ= -2.4554 YZ= -0.4019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7432 YY= 2.0024 ZZ= 2.7408 XY= 0.0415 XZ= -2.4554 YZ= -0.4019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0908 YYY= 5.7228 ZZZ= 3.8967 XYY= -1.4721 XXY= 6.9260 XXZ= 8.7365 XZZ= 1.8835 YZZ= -0.2419 YYZ= 3.3648 XYZ= -0.1433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -951.6977 YYYY= -169.9173 ZZZZ= -81.9589 XXXY= -7.8343 XXXZ= -13.4554 YYYX= -0.3323 YYYZ= 1.5493 ZZZX= -6.6183 ZZZY= -1.5165 XXYY= -180.0210 XXZZ= -161.8983 YYZZ= -42.8596 XXYZ= -2.4051 YYXZ= -4.0144 ZZXY= 2.3820 N-N= 2.154581658837D+02 E-N=-9.679288844386D+02 KE= 2.306334442895D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051453259 0.007421645 -0.166992773 2 1 -0.010190171 0.033844967 0.041544525 3 6 0.010889930 0.021697034 0.020368925 4 1 -0.001724226 -0.005873389 0.004712359 5 1 -0.007032766 -0.007047760 -0.008002979 6 6 0.042868211 -0.003097530 0.001615208 7 1 0.002265239 0.009693552 -0.003912979 8 1 0.001583677 0.008959955 0.006030969 9 6 -0.108502821 -0.065145787 0.110315044 10 1 0.015160353 -0.009766772 -0.011906492 11 6 0.033671160 0.103331209 -0.110139087 12 1 0.010324423 -0.051640949 0.001556231 13 1 0.010153658 -0.003214709 0.013909254 14 6 -0.109187763 -0.054683655 0.108794956 15 1 0.008912311 0.017036022 -0.000516950 16 1 0.049355526 -0.001513833 -0.007376209 ------------------------------------------------------------------- Cartesian Forces: Max 0.166992773 RMS 0.050448772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118207110 RMS 0.028597298 Search for a local minimum. Step number 1 out of a maximum of 78 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 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11123 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.69120729D-01 EMin= 2.36824039D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.10960648 RMS(Int)= 0.00865929 Iteration 2 RMS(Cart)= 0.00822183 RMS(Int)= 0.00206221 Iteration 3 RMS(Cart)= 0.00004955 RMS(Int)= 0.00206162 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00206162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01019 0.00000 0.01057 0.01057 2.03258 R2 2.91018 0.00520 0.00000 0.00643 0.00643 2.91661 R3 2.91018 -0.11782 0.00000 -0.14570 -0.14570 2.76448 R4 2.02201 0.00719 0.00000 0.00746 0.00746 2.02947 R5 2.02201 0.01220 0.00000 0.01266 0.01266 2.03467 R6 2.91018 0.00752 0.00000 0.00930 0.00930 2.91948 R7 2.02201 0.00851 0.00000 0.00883 0.00883 2.03084 R8 2.02201 0.00968 0.00000 0.01005 0.01005 2.03206 R9 2.91018 0.01187 0.00000 0.01468 0.01468 2.92485 R10 2.02201 0.00927 0.00000 0.00962 0.00962 2.03163 R11 2.91018 -0.11821 0.00000 -0.14618 -0.14618 2.76400 R12 2.02201 0.00762 0.00000 0.00791 0.00791 2.02991 R13 2.02201 0.00857 0.00000 0.00890 0.00890 2.03090 R14 2.02201 0.00790 0.00000 0.00819 0.00819 2.03020 R15 2.02201 0.00698 0.00000 0.00724 0.00724 2.02925 A1 1.91063 0.00885 0.00000 0.03553 0.03292 1.94355 A2 1.91063 -0.00061 0.00000 0.01872 0.01529 1.92592 A3 1.91063 0.04148 0.00000 0.06612 0.06393 1.97456 A4 1.91063 -0.00067 0.00000 0.00061 0.00064 1.91127 A5 1.91063 -0.00530 0.00000 -0.00813 -0.00818 1.90246 A6 1.91063 0.01132 0.00000 0.01725 0.01724 1.92787 A7 1.91063 -0.00013 0.00000 -0.00314 -0.00316 1.90747 A8 1.91063 -0.00549 0.00000 -0.00888 -0.00890 1.90173 A9 1.91063 0.00027 0.00000 0.00229 0.00230 1.91293 A10 1.91063 -0.00501 0.00000 -0.00999 -0.01001 1.90063 A11 1.91063 -0.00150 0.00000 -0.00178 -0.00185 1.90878 A12 1.91063 0.00621 0.00000 0.00997 0.00996 1.92059 A13 1.91063 -0.00138 0.00000 -0.00517 -0.00521 1.90542 A14 1.91063 0.00028 0.00000 0.00155 0.00159 1.91222 A15 1.91063 0.00140 0.00000 0.00542 0.00540 1.91603 A16 1.91063 0.00534 0.00000 0.03558 0.03226 1.94289 A17 1.91063 0.07757 0.00000 0.11678 0.11349 2.02412 A18 1.91063 -0.01705 0.00000 -0.00668 -0.01238 1.89825 A19 1.91063 0.04647 0.00000 0.09110 0.08718 1.99781 A20 1.91063 0.01879 0.00000 0.04385 0.03980 1.95043 A21 1.91063 0.00909 0.00000 0.03906 0.03268 1.94331 A22 1.91063 0.02261 0.00000 0.05031 0.04610 1.95673 A23 1.91063 0.04543 0.00000 0.08928 0.08517 1.99580 A24 1.91063 0.00751 0.00000 0.03626 0.02961 1.94025 D1 -1.04720 0.01702 0.00000 0.04798 0.04871 -0.99849 D2 1.04720 0.01320 0.00000 0.03953 0.04028 1.08747 D3 3.14159 0.01722 0.00000 0.04792 0.04861 -3.09299 D4 3.14159 -0.01305 0.00000 -0.03720 -0.03792 3.10367 D5 -1.04720 -0.01687 0.00000 -0.04565 -0.04636 -1.09356 D6 1.04720 -0.01285 0.00000 -0.03726 -0.03802 1.00917 D7 0.64153 -0.00684 0.00000 -0.02976 -0.02771 0.61381 D8 -1.45287 -0.05770 0.00000 -0.15964 -0.16236 -1.61523 D9 2.73592 0.02902 0.00000 0.06571 0.06842 2.80434 D10 0.64153 -0.02184 0.00000 -0.06417 -0.06622 0.57531 D11 -1.04914 0.00378 0.00000 0.00909 0.00904 -1.04010 D12 1.04526 -0.00190 0.00000 -0.00445 -0.00447 1.04079 D13 3.13965 0.00270 0.00000 0.00720 0.00718 -3.13635 D14 3.13965 0.00103 0.00000 0.00322 0.00321 -3.14033 D15 -1.04914 -0.00465 0.00000 -0.01032 -0.01029 -1.05943 D16 1.04526 -0.00005 0.00000 0.00133 0.00135 1.04661 D17 1.04526 0.00438 0.00000 0.01110 0.01109 1.05635 D18 3.13965 -0.00129 0.00000 -0.00244 -0.00241 3.13724 D19 -1.04914 0.00330 0.00000 0.00921 0.00924 -1.03990 D20 1.04675 0.01103 0.00000 0.03102 0.03245 1.07921 D21 -1.04764 -0.01886 0.00000 -0.05410 -0.05555 -1.10319 D22 -1.04764 0.01319 0.00000 0.03620 0.03763 -1.01001 D23 3.14115 -0.01671 0.00000 -0.04892 -0.05037 3.09078 D24 3.14115 0.01385 0.00000 0.03826 0.03973 -3.10231 D25 1.04675 -0.01604 0.00000 -0.04686 -0.04828 0.99848 D26 1.45595 0.06368 0.00000 0.17426 0.17639 1.63234 D27 -0.63845 0.01259 0.00000 0.04378 0.04132 -0.59712 D28 -0.63845 0.02008 0.00000 0.06326 0.06571 -0.57273 D29 -2.73284 -0.03101 0.00000 -0.06722 -0.06935 -2.80219 Item Value Threshold Converged? Maximum Force 0.118207 0.000450 NO RMS Force 0.028597 0.000300 NO Maximum Displacement 0.476720 0.001800 NO RMS Displacement 0.107104 0.001200 NO Predicted change in Energy=-8.431736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688591 1.781587 -0.960960 2 1 0 -0.385418 1.826330 -0.923442 3 6 0 1.193217 0.324646 -0.891847 4 1 0 0.824561 -0.140494 0.003197 5 1 0 0.827420 -0.214120 -1.749289 6 6 0 2.737640 0.288223 -0.876977 7 1 0 3.105449 0.755021 -1.772374 8 1 0 3.098879 0.830909 -0.021812 9 6 0 3.233096 -1.176799 -0.815211 10 1 0 2.918044 -1.732743 -1.679784 11 6 0 2.866459 -1.926914 0.385721 12 1 0 1.962275 -2.499524 0.293847 13 1 0 2.844315 -1.297951 1.256878 14 6 0 1.187466 2.507833 -2.128762 15 1 0 0.592668 3.374598 -2.350419 16 1 0 1.326572 1.899234 -3.002475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075596 0.000000 3 C 1.543405 2.179023 0.000000 4 H 2.154642 2.488193 1.073949 0.000000 5 H 2.150251 2.513252 1.076700 1.754033 0.000000 6 C 2.536885 3.481583 1.544924 2.149041 2.159216 7 H 2.748351 3.748939 2.148763 3.026062 2.475719 8 H 2.755952 3.734183 2.155182 2.473211 3.039044 9 C 3.904842 4.703630 2.534031 2.746772 2.754365 10 H 4.223468 4.914460 2.797986 3.122556 2.584910 11 C 4.506621 5.135703 3.082440 2.739884 3.413152 12 H 4.639474 5.070154 3.158046 2.635127 3.268848 13 H 4.364574 4.994608 3.158475 2.644018 3.778835 14 C 1.462899 2.095521 2.509243 3.419150 2.771762 15 H 2.116006 2.321648 3.433701 4.236644 3.646281 16 H 2.142112 2.694180 2.636639 3.666957 2.507169 6 7 8 9 10 6 C 0.000000 7 H 1.074672 0.000000 8 H 1.075318 1.752218 0.000000 9 C 1.547766 2.159718 2.162958 0.000000 10 H 2.182052 2.496531 3.058412 1.075090 0.000000 11 C 2.553004 3.450690 2.797443 1.462645 2.075253 12 H 3.121467 4.020967 3.533170 2.143501 2.323073 13 H 2.660952 3.668685 2.496377 2.111724 2.969590 14 C 2.982729 2.622599 3.302244 4.414355 4.602062 15 H 4.037034 3.675649 4.263081 5.481235 5.651731 16 H 3.017319 2.446789 3.628601 4.228586 4.180138 11 12 13 14 15 11 C 0.000000 12 H 1.074184 0.000000 13 H 1.074708 1.774599 0.000000 14 C 5.367366 5.616315 5.356464 0.000000 15 H 6.384561 6.585839 6.317850 1.074336 0.000000 16 H 5.337652 5.533438 5.537836 1.073833 1.772143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787632 0.695220 -0.247862 2 1 0 -2.288483 1.555487 0.159564 3 6 0 -0.344341 0.579620 0.286598 4 1 0 0.196381 1.478521 0.056461 5 1 0 -0.375564 0.446885 1.354628 6 6 0 0.377885 -0.621147 -0.364045 7 1 0 -0.164699 -1.519865 -0.134203 8 1 0 0.403046 -0.486824 -1.430644 9 6 0 1.821063 -0.732561 0.184047 10 1 0 1.823911 -0.906642 1.244946 11 6 0 2.706777 0.393591 -0.110273 12 1 0 2.740559 1.145201 0.656416 13 1 0 2.496484 0.824936 -1.071895 14 6 0 -2.582989 -0.511386 -0.020747 15 1 0 -3.637941 -0.318043 -0.083130 16 1 0 -2.338276 -1.039674 0.881553 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3147921 1.6693512 1.5394696 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6315126797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.010108 -0.000733 0.000418 Ang= 1.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723118. 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(RHF) = -231.488443099 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0033 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 0.039247523 0.002210369 -0.139369678 2 1 -0.002205440 0.028433053 0.042587958 3 6 0.007694298 0.014954458 0.015170775 4 1 -0.001620142 -0.005266582 0.003169522 5 1 -0.004511176 -0.005234244 -0.003884547 6 6 0.039741062 -0.004334090 0.001676219 7 1 0.002731223 0.006426790 -0.001484992 8 1 0.000739685 0.005999741 0.003087895 9 6 -0.091948036 -0.065068225 0.083315290 10 1 0.013588718 -0.000226888 -0.011951982 11 6 0.006835716 0.101505568 -0.081362543 12 1 0.022695186 -0.040745356 0.000144968 13 1 0.007185062 -0.005156694 0.010030803 14 6 -0.094867097 -0.047389798 0.078615050 15 1 0.007859435 0.009768718 -0.000713383 16 1 0.046833983 0.004123180 0.000968643 ------------------------------------------------------------------- Cartesian Forces: Max 0.139369678 RMS 0.042077995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096168827 RMS 0.022626236 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.56D-02 DEPred=-8.43D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 5.0454D-01 1.2957D+00 Trust test= 1.01D+00 RLast= 4.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.585 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17242562 RMS(Int)= 0.03744532 Iteration 2 RMS(Cart)= 0.04344736 RMS(Int)= 0.01168905 Iteration 3 RMS(Cart)= 0.00230984 RMS(Int)= 0.01155732 Iteration 4 RMS(Cart)= 0.00005226 RMS(Int)= 0.01155726 Iteration 5 RMS(Cart)= 0.00000187 RMS(Int)= 0.01155726 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01155726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 0.00487 0.02115 0.00000 0.02115 2.05373 R2 2.91661 -0.00087 0.01287 0.00000 0.01287 2.92948 R3 2.76448 -0.09329 -0.29140 0.00000 -0.29140 2.47308 R4 2.02947 0.00548 0.01492 0.00000 0.01492 2.04439 R5 2.03467 0.00725 0.02532 0.00000 0.02532 2.05999 R6 2.91948 0.00164 0.01861 0.00000 0.01861 2.93809 R7 2.03084 0.00496 0.01766 0.00000 0.01766 2.04849 R8 2.03206 0.00573 0.02010 0.00000 0.02010 2.05216 R9 2.92485 -0.00415 0.02935 0.00000 0.02935 2.95421 R10 2.03163 0.00575 0.01924 0.00000 0.01924 2.05086 R11 2.76400 -0.09617 -0.29236 0.00000 -0.29236 2.47164 R12 2.02991 0.00260 0.01581 0.00000 0.01581 2.04573 R13 2.03090 0.00497 0.01779 0.00000 0.01779 2.04870 R14 2.03020 0.00368 0.01639 0.00000 0.01639 2.04659 R15 2.02925 0.00294 0.01449 0.00000 0.01449 2.04374 A1 1.94355 0.00347 0.06583 0.00000 0.05112 1.99467 A2 1.92592 0.00400 0.03058 0.00000 0.01216 1.93809 A3 1.97456 0.02703 0.12785 0.00000 0.11417 2.08873 A4 1.91127 0.00040 0.00127 0.00000 0.00140 1.91267 A5 1.90246 -0.00263 -0.01635 0.00000 -0.01664 1.88581 A6 1.92787 0.00599 0.03448 0.00000 0.03442 1.96229 A7 1.90747 -0.00091 -0.00632 0.00000 -0.00643 1.90105 A8 1.90173 -0.00336 -0.01780 0.00000 -0.01791 1.88382 A9 1.91293 0.00047 0.00459 0.00000 0.00462 1.91755 A10 1.90063 0.00087 -0.02001 0.00000 -0.02012 1.88050 A11 1.90878 0.00100 -0.00371 0.00000 -0.00413 1.90465 A12 1.92059 -0.00614 0.01992 0.00000 0.01985 1.94044 A13 1.90542 -0.00278 -0.01043 0.00000 -0.01068 1.89474 A14 1.91222 0.00310 0.00318 0.00000 0.00341 1.91563 A15 1.91603 0.00394 0.01080 0.00000 0.01069 1.92673 A16 1.94289 0.00127 0.06452 0.00000 0.04490 1.98779 A17 2.02412 0.04359 0.22697 0.00000 0.20661 2.23073 A18 1.89825 -0.00651 -0.02476 0.00000 -0.05358 1.84467 A19 1.99781 0.03339 0.17435 0.00000 0.14639 2.14420 A20 1.95043 0.01750 0.07960 0.00000 0.05063 2.00107 A21 1.94331 0.00263 0.06535 0.00000 0.03108 1.97439 A22 1.95673 0.01577 0.09220 0.00000 0.06247 2.01920 A23 1.99580 0.03674 0.17034 0.00000 0.14147 2.13727 A24 1.94025 0.00166 0.05923 0.00000 0.02403 1.96428 D1 -0.99849 0.01587 0.09743 0.00000 0.10088 -0.89760 D2 1.08747 0.01342 0.08055 0.00000 0.08407 1.17154 D3 -3.09299 0.01603 0.09722 0.00000 0.10040 -2.99258 D4 3.10367 -0.01320 -0.07584 0.00000 -0.07915 3.02452 D5 -1.09356 -0.01566 -0.09271 0.00000 -0.09597 -1.18952 D6 1.00917 -0.01304 -0.07604 0.00000 -0.07963 0.92954 D7 0.61381 -0.00575 -0.05543 0.00000 -0.04750 0.56631 D8 -1.61523 -0.05378 -0.32471 0.00000 -0.33377 -1.94899 D9 2.80434 0.02257 0.13684 0.00000 0.14590 2.95024 D10 0.57531 -0.02546 -0.13244 0.00000 -0.14036 0.43494 D11 -1.04010 0.00178 0.01807 0.00000 0.01774 -1.02236 D12 1.04079 -0.00049 -0.00893 0.00000 -0.00902 1.03177 D13 -3.13635 0.00117 0.01436 0.00000 0.01424 -3.12211 D14 -3.14033 -0.00028 0.00642 0.00000 0.00635 -3.13397 D15 -1.05943 -0.00254 -0.02059 0.00000 -0.02041 -1.07984 D16 1.04661 -0.00088 0.00271 0.00000 0.00286 1.04947 D17 1.05635 0.00258 0.02219 0.00000 0.02213 1.07848 D18 3.13724 0.00031 -0.00482 0.00000 -0.00463 3.13261 D19 -1.03990 0.00197 0.01848 0.00000 0.01864 -1.02126 D20 1.07921 0.01235 0.06490 0.00000 0.07161 1.15082 D21 -1.10319 -0.01544 -0.11110 0.00000 -0.11796 -1.22115 D22 -1.01001 0.01314 0.07526 0.00000 0.08198 -0.92803 D23 3.09078 -0.01465 -0.10074 0.00000 -0.10759 2.98319 D24 -3.10231 0.01221 0.07946 0.00000 0.08637 -3.01594 D25 0.99848 -0.01558 -0.09655 0.00000 -0.10320 0.89528 D26 1.63234 0.05466 0.35277 0.00000 0.35770 1.99004 D27 -0.59712 0.00691 0.08265 0.00000 0.07092 -0.52621 D28 -0.57273 0.02449 0.13142 0.00000 0.14315 -0.42958 D29 -2.80219 -0.02326 -0.13870 0.00000 -0.14363 -2.94583 Item Value Threshold Converged? Maximum Force 0.096169 0.000450 NO RMS Force 0.022626 0.000300 NO Maximum Displacement 0.723203 0.001800 NO RMS Displacement 0.183166 0.001200 NO Predicted change in Energy=-1.142168D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635488 1.845201 -1.129923 2 1 0 -0.437693 1.982409 -1.027145 3 6 0 1.113849 0.384645 -0.927155 4 1 0 0.718134 -0.000781 0.003031 5 1 0 0.727034 -0.214939 -1.751284 6 6 0 2.663423 0.270108 -0.872235 7 1 0 3.057006 0.664178 -1.802229 8 1 0 3.036425 0.878479 -0.053669 9 6 0 3.113970 -1.216385 -0.695453 10 1 0 2.877921 -1.851052 -1.543564 11 6 0 2.979949 -1.974542 0.361870 12 1 0 2.344977 -2.851143 0.379295 13 1 0 2.995489 -1.441248 1.305630 14 6 0 1.105620 2.548223 -2.128632 15 1 0 0.599283 3.485796 -2.322249 16 1 0 1.490357 2.090887 -3.029998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086787 0.000000 3 C 1.550216 2.229380 0.000000 4 H 2.167502 2.515998 1.081846 0.000000 5 H 2.153753 2.590233 1.090099 1.767361 0.000000 6 C 2.580667 3.545828 1.554771 2.150261 2.181192 7 H 2.776790 3.814632 2.149361 3.028442 2.490826 8 H 2.803101 3.773038 2.168674 2.480078 3.067694 9 C 3.962947 4.791306 2.572443 2.775897 2.795556 10 H 4.343029 5.094646 2.913804 3.237304 2.710411 11 C 4.723599 5.409908 3.272565 3.023294 3.554891 12 H 5.220703 5.751918 3.700380 3.303446 3.755885 13 H 4.722529 5.380522 3.443804 2.993001 3.999306 14 C 1.308696 1.978695 2.474809 3.345378 2.814389 15 H 2.028424 2.238925 3.439215 4.192526 3.746700 16 H 2.097964 2.782188 2.734039 3.764395 2.744924 6 7 8 9 10 6 C 0.000000 7 H 1.084015 0.000000 8 H 1.085954 1.761764 0.000000 9 C 1.563299 2.182822 2.192339 0.000000 10 H 2.235176 2.534829 3.113719 1.085271 0.000000 11 C 2.581019 3.413518 2.883676 1.307936 1.912155 12 H 3.377860 4.198037 3.817805 2.102110 2.231949 13 H 2.789642 3.754384 2.688960 2.017161 2.880914 14 C 3.032341 2.732045 3.289609 4.501082 4.778805 15 H 4.087036 3.777876 4.228974 5.574999 5.854954 16 H 3.057329 2.448939 3.566342 4.361681 4.435505 11 12 13 14 15 11 C 0.000000 12 H 1.082553 0.000000 13 H 1.084125 1.808056 0.000000 14 C 5.492824 6.081024 5.593000 0.000000 15 H 6.533556 7.106516 6.571079 1.083008 0.000000 16 H 5.500124 6.064430 5.791293 1.081499 1.800192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900574 0.596583 -0.201543 2 1 0 -2.455759 1.495048 0.054654 3 6 0 -0.420246 0.608895 0.258507 4 1 0 0.056612 1.519761 -0.078124 5 1 0 -0.404997 0.583786 1.348211 6 6 0 0.387395 -0.592318 -0.309045 7 1 0 -0.097402 -1.503052 0.023558 8 1 0 0.356757 -0.560836 -1.394109 9 6 0 1.866946 -0.566775 0.195119 10 1 0 1.969608 -0.720278 1.264563 11 6 0 2.811641 0.275959 -0.133589 12 1 0 3.249012 0.971916 0.570877 13 1 0 2.727856 0.680803 -1.135791 14 6 0 -2.628316 -0.474897 -0.014443 15 1 0 -3.691002 -0.356647 -0.186560 16 1 0 -2.411750 -1.195179 0.762688 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9990558 1.5518326 1.4593324 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9974746827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 0.026282 -0.000985 -0.002248 Ang= 3.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722964. 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(RHF) = -231.586227453 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0017 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 -0.014983157 -0.053830577 -0.028173352 2 1 0.009470272 0.015820116 0.044342956 3 6 0.000205422 0.003580667 0.007901824 4 1 -0.002130807 -0.002051091 -0.001204142 5 1 0.000432181 -0.001339879 0.003920829 6 6 0.032724460 -0.005034311 0.003520438 7 1 0.003505088 0.000320082 0.003503918 8 1 -0.001059116 0.000318226 -0.001837784 9 6 -0.057775532 -0.016574894 -0.043342701 10 1 0.008093104 0.017359363 -0.018080168 11 6 -0.025881702 0.038326009 0.052621974 12 1 0.032554958 -0.015481198 -0.005861810 13 1 0.002327627 -0.009831597 0.006180133 14 6 -0.028889304 0.020890693 -0.034446928 15 1 0.004774703 -0.001275297 -0.004226774 16 1 0.036631804 0.008803687 0.015181589 ------------------------------------------------------------------- Cartesian Forces: Max 0.057775532 RMS 0.022444260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043334595 RMS 0.013617099 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00240 Eigenvalues --- 0.01158 0.01407 0.01649 0.02029 0.04032 Eigenvalues --- 0.04149 0.05344 0.05426 0.08889 0.09129 Eigenvalues --- 0.12581 0.12715 0.13445 0.14242 0.15679 Eigenvalues --- 0.16000 0.16000 0.16113 0.21720 0.22039 Eigenvalues --- 0.22156 0.22796 0.28493 0.28519 0.28519 Eigenvalues --- 0.28529 0.36941 0.37129 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.41584 RFO step: Lambda=-8.57816257D-02 EMin= 2.34382332D-03 Quartic linear search produced a step of 0.19136. Iteration 1 RMS(Cart)= 0.10340247 RMS(Int)= 0.04025894 Iteration 2 RMS(Cart)= 0.04575010 RMS(Int)= 0.00875574 Iteration 3 RMS(Cart)= 0.00273566 RMS(Int)= 0.00826250 Iteration 4 RMS(Cart)= 0.00002027 RMS(Int)= 0.00826248 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00826248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00316 0.00405 -0.01155 -0.00750 2.04623 R2 2.92948 -0.01024 0.00246 -0.03007 -0.02760 2.90188 R3 2.47308 0.03769 -0.05576 0.14680 0.09104 2.56411 R4 2.04439 0.00047 0.00286 -0.00195 0.00091 2.04530 R5 2.05999 -0.00238 0.00485 -0.01048 -0.00563 2.05436 R6 2.93809 -0.00630 0.00356 -0.02105 -0.01749 2.92060 R7 2.04849 -0.00162 0.00338 -0.00725 -0.00387 2.04462 R8 2.05216 -0.00157 0.00385 -0.00768 -0.00384 2.04832 R9 2.95421 -0.02580 0.00562 -0.07566 -0.07004 2.88417 R10 2.05086 0.00222 0.00368 0.00021 0.00389 2.05476 R11 2.47164 0.03433 -0.05594 0.13744 0.08150 2.55314 R12 2.04573 -0.00665 0.00303 -0.01764 -0.01461 2.03112 R13 2.04870 0.00058 0.00341 -0.00290 0.00051 2.04921 R14 2.04659 -0.00258 0.00314 -0.00925 -0.00612 2.04047 R15 2.04374 -0.00334 0.00277 -0.01043 -0.00766 2.03608 A1 1.99467 -0.00671 0.00978 0.00090 -0.00212 1.99255 A2 1.93809 0.01628 0.00233 0.11308 0.10588 2.04397 A3 2.08873 0.00675 0.02185 0.02186 0.03339 2.12212 A4 1.91267 0.00114 0.00027 0.00447 0.00477 1.91744 A5 1.88581 0.00260 -0.00318 0.01419 0.01097 1.89678 A6 1.96229 -0.00418 0.00659 -0.01881 -0.01221 1.95009 A7 1.90105 -0.00239 -0.00123 -0.01169 -0.01294 1.88811 A8 1.88382 0.00224 -0.00343 0.01152 0.00809 1.89192 A9 1.91755 0.00056 0.00088 0.00012 0.00104 1.91858 A10 1.88050 0.00737 -0.00385 0.03335 0.02949 1.90999 A11 1.90465 0.00338 -0.00079 0.00899 0.00810 1.91275 A12 1.94044 -0.01566 0.00380 -0.05735 -0.05341 1.88703 A13 1.89474 -0.00350 -0.00204 -0.00786 -0.01022 1.88452 A14 1.91563 0.00298 0.00065 0.00815 0.00919 1.92482 A15 1.92673 0.00568 0.00205 0.01604 0.01794 1.94466 A16 1.98779 -0.00996 0.00859 -0.02040 -0.02049 1.96730 A17 2.23073 -0.00408 0.03954 -0.03690 -0.00428 2.22645 A18 1.84467 0.02373 -0.01025 0.14276 0.12586 1.97053 A19 2.14420 0.00726 0.02801 0.04058 0.04301 2.18721 A20 2.00107 0.01918 0.00969 0.10700 0.09101 2.09208 A21 1.97439 -0.00456 0.00595 0.02329 0.00285 1.97724 A22 2.01920 0.00894 0.01195 0.06277 0.04949 2.06869 A23 2.13727 0.01644 0.02707 0.07835 0.08034 2.21761 A24 1.96428 -0.00387 0.00460 0.02659 0.00526 1.96954 D1 -0.89760 0.01418 0.01930 0.11253 0.13078 -0.76682 D2 1.17154 0.01347 0.01609 0.10926 0.12433 1.29587 D3 -2.99258 0.01330 0.01921 0.10717 0.12529 -2.86729 D4 3.02452 -0.01280 -0.01515 -0.10460 -0.11869 2.90583 D5 -1.18952 -0.01351 -0.01836 -0.10786 -0.12514 -1.31466 D6 0.92954 -0.01368 -0.01524 -0.10996 -0.12418 0.80536 D7 0.56631 -0.00778 -0.00909 -0.11227 -0.12285 0.44345 D8 -1.94899 -0.04333 -0.06387 -0.41041 -0.48100 -2.42999 D9 2.95024 0.00920 0.02792 0.05436 0.08900 3.03924 D10 0.43494 -0.02635 -0.02686 -0.24378 -0.26914 0.16580 D11 -1.02236 -0.00101 0.00339 -0.00668 -0.00352 -1.02589 D12 1.03177 0.00079 -0.00173 0.00751 0.00578 1.03754 D13 -3.12211 0.00000 0.00273 -0.00365 -0.00078 -3.12289 D14 -3.13397 -0.00132 0.00122 -0.00828 -0.00725 -3.14122 D15 -1.07984 0.00047 -0.00391 0.00591 0.00205 -1.07779 D16 1.04947 -0.00032 0.00055 -0.00524 -0.00451 1.04496 D17 1.07848 -0.00008 0.00423 -0.00105 0.00300 1.08148 D18 3.13261 0.00171 -0.00089 0.01315 0.01230 -3.13827 D19 -1.02126 0.00092 0.00357 0.00199 0.00575 -1.01552 D20 1.15082 0.01250 0.01370 0.09832 0.11134 1.26215 D21 -1.22115 -0.01143 -0.02257 -0.08999 -0.11170 -1.33285 D22 -0.92803 0.01124 0.01569 0.08760 0.10250 -0.82553 D23 2.98319 -0.01269 -0.02059 -0.10070 -0.12054 2.86265 D24 -3.01594 0.01013 0.01653 0.08214 0.09783 -2.91810 D25 0.89528 -0.01379 -0.01975 -0.10616 -0.12520 0.77008 D26 1.99004 0.03761 0.06845 0.35212 0.42604 2.41607 D27 -0.52621 0.00145 0.01357 0.05003 0.06378 -0.46242 D28 -0.42958 0.02562 0.02739 0.22427 0.25148 -0.17810 D29 -2.94583 -0.01053 -0.02748 -0.07782 -0.11077 -3.05660 Item Value Threshold Converged? Maximum Force 0.043335 0.000450 NO RMS Force 0.013617 0.000300 NO Maximum Displacement 0.571545 0.001800 NO RMS Displacement 0.135060 0.001200 NO Predicted change in Energy=-8.222517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572904 1.784020 -1.182442 2 1 0 -0.469780 1.946248 -0.939579 3 6 0 1.054962 0.344092 -0.953710 4 1 0 0.680061 -0.023205 -0.007153 5 1 0 0.655823 -0.286386 -1.744288 6 6 0 2.597697 0.253150 -0.935750 7 1 0 2.990750 0.617193 -1.875765 8 1 0 2.989602 0.880885 -0.143760 9 6 0 2.984626 -1.208985 -0.731198 10 1 0 2.799632 -1.819458 -1.611758 11 6 0 2.945724 -1.918332 0.418014 12 1 0 2.605649 -2.933754 0.510240 13 1 0 3.036395 -1.408385 1.370717 14 6 0 1.112027 2.568942 -2.149056 15 1 0 0.672355 3.538202 -2.331077 16 1 0 1.792806 2.265608 -2.927144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082816 0.000000 3 C 1.535608 2.211773 0.000000 4 H 2.158437 2.463797 1.082326 0.000000 5 H 2.146888 2.626631 1.087119 1.757126 0.000000 6 C 2.550335 3.503713 1.545518 2.148486 2.171568 7 H 2.772753 3.823362 2.161492 3.039919 2.507115 8 H 2.781176 3.706163 2.164947 2.483952 3.061166 9 C 3.870155 4.683144 2.486999 2.690973 2.702011 10 H 4.257661 5.032039 2.856194 3.208405 2.638899 11 C 4.679652 5.333264 3.251949 2.984209 3.547174 12 H 5.408754 5.947660 3.910506 3.528014 3.986637 13 H 4.772720 5.374410 3.521394 3.060973 4.077899 14 C 1.356870 2.086311 2.526275 3.390217 2.919736 15 H 2.099144 2.403135 3.499410 4.252564 3.869376 16 H 2.182675 3.028481 2.851505 3.873399 3.033900 6 7 8 9 10 6 C 0.000000 7 H 1.081965 0.000000 8 H 1.083923 1.751964 0.000000 9 C 1.526235 2.155226 2.170867 0.000000 10 H 2.189399 2.458352 3.079441 1.087330 0.000000 11 C 2.582466 3.419406 2.855368 1.351064 2.037423 12 H 3.499615 4.295410 3.889293 2.158615 2.404612 13 H 2.876272 3.826839 2.745284 2.111986 3.019965 14 C 3.007029 2.722795 3.224289 4.448560 4.732310 15 H 4.055299 3.756935 4.149135 5.517426 5.809238 16 H 2.943380 2.292976 3.331217 4.279651 4.408140 11 12 13 14 15 11 C 0.000000 12 H 1.074821 0.000000 13 H 1.084394 1.803528 0.000000 14 C 5.485246 6.291457 5.648993 0.000000 15 H 6.519162 7.327818 6.615186 1.079772 0.000000 16 H 5.479476 6.285673 5.789330 1.077448 1.797276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867612 0.638412 -0.142019 2 1 0 -2.363514 1.592961 -0.017899 3 6 0 -0.394998 0.633765 0.293273 4 1 0 0.098797 1.525528 -0.070533 5 1 0 -0.353036 0.642012 1.379550 6 6 0 0.359504 -0.599205 -0.253659 7 1 0 -0.121240 -1.501608 0.100180 8 1 0 0.317157 -0.600271 -1.336754 9 6 0 1.799590 -0.535370 0.247809 10 1 0 1.884712 -0.754894 1.309341 11 6 0 2.795912 0.255709 -0.207065 12 1 0 3.511441 0.769751 0.408580 13 1 0 2.778949 0.610156 -1.231755 14 6 0 -2.638309 -0.474859 -0.053971 15 1 0 -3.690449 -0.393063 -0.282484 16 1 0 -2.387336 -1.401284 0.435562 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6757042 1.5723586 1.4725100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6254567836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001054 -0.000419 0.005609 Ang= 0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722935. 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(RHF) = -231.647619230 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0029 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 0.007690127 -0.007884902 -0.066374521 2 1 0.012153513 0.014654580 0.023179060 3 6 0.000723077 0.011990221 0.003440575 4 1 -0.000360822 -0.000829667 -0.000715908 5 1 -0.000142320 -0.001173523 0.001904127 6 6 0.022407668 -0.005246202 0.008016589 7 1 0.001284115 -0.000323058 0.000926214 8 1 -0.001420929 0.000472087 0.000095788 9 6 -0.039466488 -0.043257684 0.015152798 10 1 0.006367101 0.006470532 -0.001290657 11 6 -0.004943150 0.043312657 -0.007616749 12 1 0.018893008 -0.005241752 -0.010216158 13 1 -0.001716417 -0.001009499 -0.003869577 14 6 -0.034800244 -0.008119483 0.020277189 15 1 -0.001376834 -0.003395936 -0.001144728 16 1 0.014708597 -0.000418370 0.018235958 ------------------------------------------------------------------- Cartesian Forces: Max 0.066374521 RMS 0.017469310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042054163 RMS 0.009392123 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.14D-02 DEPred=-8.22D-02 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-01 DXNew= 8.4853D-01 2.7342D+00 Trust test= 7.47D-01 RLast= 9.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00270 Eigenvalues --- 0.00454 0.00594 0.00741 0.03099 0.04071 Eigenvalues --- 0.04431 0.05325 0.05448 0.08458 0.09042 Eigenvalues --- 0.12206 0.12659 0.13447 0.14683 0.15816 Eigenvalues --- 0.15995 0.16000 0.16649 0.21300 0.21494 Eigenvalues --- 0.22037 0.22580 0.27074 0.28516 0.28519 Eigenvalues --- 0.28548 0.36806 0.37111 0.37209 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.53980 RFO step: Lambda=-5.58446461D-02 EMin= 2.36687762D-03 Quartic linear search produced a step of 0.69718. Iteration 1 RMS(Cart)= 0.09964805 RMS(Int)= 0.06159156 Iteration 2 RMS(Cart)= 0.06179216 RMS(Int)= 0.01445734 Iteration 3 RMS(Cart)= 0.01248357 RMS(Int)= 0.00949549 Iteration 4 RMS(Cart)= 0.00028954 RMS(Int)= 0.00949077 Iteration 5 RMS(Cart)= 0.00000384 RMS(Int)= 0.00949077 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00949077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04623 -0.00431 -0.00523 -0.00900 -0.01423 2.03199 R2 2.90188 -0.00346 -0.01925 0.00326 -0.01598 2.88590 R3 2.56411 -0.04205 0.06347 -0.17918 -0.11571 2.44840 R4 2.04530 -0.00022 0.00063 -0.00223 -0.00160 2.04370 R5 2.05436 -0.00065 -0.00393 0.00066 -0.00327 2.05109 R6 2.92060 0.00170 -0.01219 0.01760 0.00541 2.92602 R7 2.04462 -0.00045 -0.00270 0.00053 -0.00217 2.04244 R8 2.04832 -0.00017 -0.00268 0.00132 -0.00136 2.04696 R9 2.88417 -0.00660 -0.04883 0.01827 -0.03056 2.85361 R10 2.05476 -0.00367 0.00271 -0.01394 -0.01123 2.04353 R11 2.55314 -0.03827 0.05682 -0.15674 -0.09992 2.45322 R12 2.03112 -0.00190 -0.01019 0.00290 -0.00729 2.02382 R13 2.04921 -0.00402 0.00035 -0.01301 -0.01265 2.03655 R14 2.04047 -0.00229 -0.00426 -0.00343 -0.00769 2.03278 R15 2.03608 -0.00376 -0.00534 -0.00712 -0.01246 2.02362 A1 1.99255 -0.00145 -0.00148 0.03687 0.01230 2.00485 A2 2.04397 -0.00079 0.07382 -0.00990 0.04264 2.08661 A3 2.12212 0.00979 0.02328 0.04778 0.04910 2.17122 A4 1.91744 -0.00199 0.00333 -0.01348 -0.01015 1.90729 A5 1.89678 -0.00127 0.00764 -0.00488 0.00270 1.89948 A6 1.95009 0.00685 -0.00851 0.04131 0.03274 1.98283 A7 1.88811 -0.00002 -0.00902 -0.00285 -0.01198 1.87612 A8 1.89192 -0.00189 0.00564 -0.01138 -0.00574 1.88618 A9 1.91858 -0.00188 0.00072 -0.01004 -0.00951 1.90908 A10 1.90999 0.00018 0.02056 -0.01130 0.00930 1.91929 A11 1.91275 -0.00145 0.00564 -0.01500 -0.00937 1.90337 A12 1.88703 0.00226 -0.03724 0.04658 0.00946 1.89649 A13 1.88452 0.00021 -0.00713 0.00939 0.00207 1.88659 A14 1.92482 -0.00145 0.00641 -0.01884 -0.01223 1.91259 A15 1.94466 0.00023 0.01251 -0.01155 0.00087 1.94554 A16 1.96730 0.00298 -0.01429 0.05051 0.02298 1.99028 A17 2.22645 -0.00607 -0.00298 -0.01950 -0.03425 2.19220 A18 1.97053 0.00795 0.08775 0.02032 0.09745 2.06798 A19 2.18721 -0.00748 0.02998 -0.06109 -0.05788 2.12932 A20 2.09208 0.00425 0.06345 0.00104 0.03772 2.12980 A21 1.97724 0.00610 0.00199 0.07063 0.04581 2.02305 A22 2.06869 0.00430 0.03450 0.02262 0.03253 2.10122 A23 2.21761 -0.00741 0.05601 -0.08334 -0.05192 2.16569 A24 1.96954 0.00585 0.00367 0.06742 0.04650 2.01603 D1 -0.76682 0.00805 0.09118 0.07458 0.16380 -0.60302 D2 1.29587 0.00612 0.08668 0.06047 0.14515 1.44102 D3 -2.86729 0.00730 0.08735 0.07105 0.15655 -2.71074 D4 2.90583 -0.00620 -0.08275 -0.06831 -0.14915 2.75668 D5 -1.31466 -0.00813 -0.08725 -0.08243 -0.16780 -1.48247 D6 0.80536 -0.00695 -0.08658 -0.07185 -0.15640 0.64896 D7 0.44345 -0.01057 -0.08565 -0.22484 -0.31552 0.12793 D8 -2.42999 -0.02476 -0.33534 -0.26849 -0.60838 -3.03837 D9 3.03924 0.00401 0.06205 -0.06395 0.00264 3.04189 D10 0.16580 -0.01017 -0.18764 -0.10760 -0.29022 -0.12442 D11 -1.02589 -0.00023 -0.00245 -0.00458 -0.00712 -1.03301 D12 1.03754 -0.00073 0.00403 -0.00875 -0.00470 1.03285 D13 -3.12289 0.00007 -0.00054 -0.00305 -0.00349 -3.12637 D14 -3.14122 -0.00081 -0.00505 -0.00621 -0.01134 3.13063 D15 -1.07779 -0.00131 0.00143 -0.01037 -0.00891 -1.08670 D16 1.04496 -0.00051 -0.00314 -0.00467 -0.00770 1.03726 D17 1.08148 0.00140 0.00209 0.00965 0.01160 1.09309 D18 -3.13827 0.00090 0.00858 0.00548 0.01403 -3.12424 D19 -1.01552 0.00171 0.00401 0.01118 0.01524 -1.00028 D20 1.26215 0.00604 0.07762 0.04704 0.12206 1.38422 D21 -1.33285 -0.00711 -0.07787 -0.07135 -0.14655 -1.47941 D22 -0.82553 0.00530 0.07146 0.04337 0.11222 -0.71331 D23 2.86265 -0.00785 -0.08404 -0.07502 -0.15640 2.70625 D24 -2.91810 0.00585 0.06821 0.05163 0.11714 -2.80096 D25 0.77008 -0.00730 -0.08729 -0.06676 -0.15148 0.61860 D26 2.41607 0.02275 0.29703 0.23098 0.53262 2.94869 D27 -0.46242 0.00785 0.04447 0.16896 0.21912 -0.24330 D28 -0.17810 0.01086 0.17533 0.10471 0.27435 0.09625 D29 -3.05660 -0.00404 -0.07723 0.04269 -0.03915 -3.09575 Item Value Threshold Converged? Maximum Force 0.042054 0.000450 NO RMS Force 0.009392 0.000300 NO Maximum Displacement 0.739389 0.001800 NO RMS Displacement 0.162775 0.001200 NO Predicted change in Energy=-4.716787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528527 1.769237 -1.286930 2 1 0 -0.449062 2.011101 -0.910026 3 6 0 0.987469 0.339040 -1.011066 4 1 0 0.604778 0.020102 -0.051158 5 1 0 0.563880 -0.316486 -1.765340 6 6 0 2.526968 0.174399 -0.993111 7 1 0 2.941440 0.475111 -1.944924 8 1 0 2.942499 0.817574 -0.226958 9 6 0 2.854709 -1.276738 -0.734117 10 1 0 2.764200 -1.910981 -1.605290 11 6 0 2.932581 -1.837080 0.434321 12 1 0 2.996917 -2.899722 0.550993 13 1 0 2.982354 -1.259671 1.342921 14 6 0 1.114954 2.580381 -2.109624 15 1 0 0.684919 3.542714 -2.324376 16 1 0 2.044102 2.370855 -2.599024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075284 0.000000 3 C 1.527151 2.206721 0.000000 4 H 2.142993 2.410874 1.081480 0.000000 5 H 2.140179 2.678670 1.085390 1.747394 0.000000 6 C 2.573636 3.498161 1.548382 2.146135 2.165877 7 H 2.816002 3.863390 2.169933 3.041935 2.512304 8 H 2.802939 3.659751 2.160084 2.476248 3.051318 9 C 3.872297 4.664304 2.484759 2.685221 2.689498 10 H 4.317822 5.117731 2.927878 3.287478 2.722028 11 C 4.663443 5.296345 3.257009 3.017197 3.572318 12 H 5.591966 6.174587 4.119162 3.822340 4.237709 13 H 4.702305 5.248651 3.475155 3.038773 4.049679 14 C 1.295638 2.051648 2.499338 3.324544 2.968847 15 H 2.060576 2.373212 3.475607 4.193178 3.901358 16 H 2.092965 3.032821 2.786818 3.753574 3.179291 6 7 8 9 10 6 C 0.000000 7 H 1.080815 0.000000 8 H 1.083204 1.751767 0.000000 9 C 1.510064 2.131326 2.156632 0.000000 10 H 2.186288 2.416651 3.062125 1.081388 0.000000 11 C 2.499627 3.317697 2.735796 1.298189 2.047884 12 H 3.472079 4.197877 3.798218 2.075044 2.383553 13 H 2.778666 3.717670 2.604047 2.081027 3.027168 14 C 3.004852 2.792014 3.160988 4.449285 4.811102 15 H 4.063367 3.827017 4.113662 5.519423 5.880755 16 H 2.763428 2.197023 2.974306 4.176110 4.454230 11 12 13 14 15 11 C 0.000000 12 H 1.070961 0.000000 13 H 1.077698 1.821298 0.000000 14 C 5.411967 6.375908 5.491198 0.000000 15 H 6.450161 7.424154 6.464533 1.075701 0.000000 16 H 5.262822 6.213650 5.440586 1.070855 1.815507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901198 0.590255 -0.084978 2 1 0 -2.386841 1.546798 -0.158552 3 6 0 -0.428102 0.646853 0.313737 4 1 0 0.023556 1.532041 -0.112931 5 1 0 -0.360493 0.734183 1.393493 6 6 0 0.388706 -0.582393 -0.154522 7 1 0 -0.031085 -1.485884 0.264573 8 1 0 0.332096 -0.654313 -1.233852 9 6 0 1.815029 -0.421974 0.314693 10 1 0 1.967692 -0.675602 1.354773 11 6 0 2.744020 0.241243 -0.303701 12 1 0 3.684108 0.465549 0.157688 13 1 0 2.633914 0.559750 -1.327353 14 6 0 -2.614284 -0.491382 -0.100652 15 1 0 -3.669576 -0.444586 -0.303878 16 1 0 -2.218393 -1.473548 0.058571 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1323054 1.5807568 1.4918753 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8916299210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.017921 -0.002114 -0.005671 Ang= 2.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722977. 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(RHF) = -231.683421458 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0012 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 -0.016812880 -0.033900341 0.001078371 2 1 0.002337299 0.003266779 0.005925250 3 6 0.002125688 0.009632195 0.003727412 4 1 -0.000332362 -0.001460777 0.000691754 5 1 -0.001195885 -0.000575233 0.000236773 6 6 0.005175945 -0.001044598 0.002794940 7 1 0.000703534 0.001095842 -0.000846402 8 1 0.000200622 -0.000205362 0.000642777 9 6 -0.022258396 0.002201458 -0.026833012 10 1 0.005807286 0.001670858 0.000799465 11 6 0.012171236 -0.005477319 0.025961976 12 1 0.001618222 -0.001861637 0.000211943 13 1 -0.002561192 -0.000782991 -0.000896891 14 6 0.010386163 0.028882588 -0.012556555 15 1 0.001370334 -0.000378420 -0.001408350 16 1 0.001264387 -0.001063041 0.000470549 ------------------------------------------------------------------- Cartesian Forces: Max 0.033900341 RMS 0.010071683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031641745 RMS 0.005606951 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.58D-02 DEPred=-4.72D-02 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 1.4270D+00 3.3892D+00 Trust test= 7.59D-01 RLast= 1.13D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00242 Eigenvalues --- 0.00259 0.00289 0.00365 0.03417 0.03859 Eigenvalues --- 0.04382 0.05270 0.05434 0.08550 0.09342 Eigenvalues --- 0.12271 0.12879 0.13494 0.15704 0.15935 Eigenvalues --- 0.16000 0.16019 0.16676 0.20992 0.21380 Eigenvalues --- 0.22012 0.22565 0.26993 0.28517 0.28535 Eigenvalues --- 0.28554 0.36787 0.37133 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37252 0.64490 RFO step: Lambda=-1.46623564D-02 EMin= 2.35760595D-03 Quartic linear search produced a step of 0.07582. Iteration 1 RMS(Cart)= 0.09665463 RMS(Int)= 0.01969203 Iteration 2 RMS(Cart)= 0.01746893 RMS(Int)= 0.00450583 Iteration 3 RMS(Cart)= 0.00074443 RMS(Int)= 0.00446754 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00446754 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00446754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03199 0.00069 -0.00108 -0.00171 -0.00279 2.02920 R2 2.88590 -0.00138 -0.00121 -0.00752 -0.00873 2.87717 R3 2.44840 0.03164 -0.00877 0.07458 0.06581 2.51421 R4 2.04370 0.00116 -0.00012 0.00247 0.00234 2.04604 R5 2.05109 0.00065 -0.00025 0.00030 0.00006 2.05115 R6 2.92602 0.00134 0.00041 0.00485 0.00526 2.93128 R7 2.04244 0.00132 -0.00016 0.00244 0.00228 2.04472 R8 2.04696 0.00041 -0.00010 0.00013 0.00002 2.04698 R9 2.85361 0.00282 -0.00232 0.00340 0.00108 2.85469 R10 2.04353 -0.00211 -0.00085 -0.00863 -0.00949 2.03404 R11 2.45322 0.02693 -0.00758 0.06108 0.05351 2.50673 R12 2.02382 0.00197 -0.00055 0.00335 0.00280 2.02663 R13 2.03655 -0.00129 -0.00096 -0.00659 -0.00755 2.02901 R14 2.03278 -0.00061 -0.00058 -0.00371 -0.00429 2.02849 R15 2.02362 0.00109 -0.00094 -0.00001 -0.00096 2.02266 A1 2.00485 -0.00311 0.00093 0.00253 -0.00781 1.99704 A2 2.08661 -0.00386 0.00323 -0.00382 -0.01184 2.07477 A3 2.17122 0.00810 0.00372 0.04689 0.03936 2.21058 A4 1.90729 -0.00062 -0.00077 0.00063 -0.00020 1.90709 A5 1.89948 -0.00160 0.00020 -0.00731 -0.00717 1.89231 A6 1.98283 0.00418 0.00248 0.02708 0.02948 2.01231 A7 1.87612 -0.00006 -0.00091 -0.01258 -0.01358 1.86255 A8 1.88618 -0.00133 -0.00044 -0.00671 -0.00727 1.87890 A9 1.90908 -0.00075 -0.00072 -0.00316 -0.00395 1.90513 A10 1.91929 -0.00206 0.00071 -0.01097 -0.01029 1.90900 A11 1.90337 -0.00054 -0.00071 0.00078 0.00005 1.90342 A12 1.89649 0.00486 0.00072 0.02436 0.02505 1.92154 A13 1.88659 0.00055 0.00016 -0.00582 -0.00571 1.88087 A14 1.91259 -0.00080 -0.00093 -0.00113 -0.00203 1.91056 A15 1.94554 -0.00210 0.00007 -0.00768 -0.00770 1.93783 A16 1.99028 0.00220 0.00174 0.04342 0.02843 2.01870 A17 2.19220 -0.00248 -0.00260 -0.00764 -0.02698 2.16523 A18 2.06798 0.00171 0.00739 0.03914 0.02973 2.09771 A19 2.12932 0.00004 -0.00439 -0.00747 -0.01759 2.11173 A20 2.12980 0.00007 0.00286 0.00478 0.00191 2.13171 A21 2.02305 -0.00008 0.00347 0.01127 0.00896 2.03201 A22 2.10122 0.00331 0.00247 0.02329 0.02246 2.12368 A23 2.16569 -0.00288 -0.00394 -0.02725 -0.03449 2.13120 A24 2.01603 -0.00043 0.00353 0.00706 0.00727 2.02330 D1 -0.60302 0.00296 0.01242 0.10821 0.12071 -0.48231 D2 1.44102 0.00163 0.01100 0.08932 0.10038 1.54140 D3 -2.71074 0.00232 0.01187 0.09826 0.11015 -2.60059 D4 2.75668 -0.00235 -0.01131 -0.12987 -0.14120 2.61548 D5 -1.48247 -0.00369 -0.01272 -0.14876 -0.16153 -1.64400 D6 0.64896 -0.00299 -0.01186 -0.13982 -0.15176 0.49719 D7 0.12793 -0.00332 -0.02392 -0.15416 -0.17765 -0.04972 D8 -3.03837 -0.00332 -0.04612 0.00480 -0.04120 -3.07957 D9 3.04189 0.00241 0.00020 0.09546 0.09553 3.13742 D10 -0.12442 0.00241 -0.02200 0.25441 0.23199 0.10757 D11 -1.03301 0.00074 -0.00054 0.00642 0.00584 -1.02717 D12 1.03285 -0.00012 -0.00036 -0.00664 -0.00703 1.02582 D13 -3.12637 -0.00003 -0.00026 -0.00058 -0.00081 -3.12719 D14 3.13063 -0.00023 -0.00086 -0.00721 -0.00807 3.12256 D15 -1.08670 -0.00110 -0.00068 -0.02027 -0.02094 -1.10764 D16 1.03726 -0.00100 -0.00058 -0.01420 -0.01473 1.02254 D17 1.09309 0.00099 0.00088 0.01324 0.01409 1.10718 D18 -3.12424 0.00013 0.00106 0.00018 0.00121 -3.12303 D19 -1.00028 0.00022 0.00116 0.00624 0.00743 -0.99285 D20 1.38422 0.00193 0.00925 0.10461 0.11341 1.49763 D21 -1.47941 -0.00438 -0.01111 -0.21377 -0.22436 -1.70377 D22 -0.71331 0.00197 0.00851 0.10384 0.11186 -0.60145 D23 2.70625 -0.00434 -0.01186 -0.21454 -0.22592 2.48034 D24 -2.80096 0.00314 0.00888 0.11670 0.12507 -2.67590 D25 0.61860 -0.00317 -0.01148 -0.20169 -0.21271 0.40589 D26 2.94869 0.00458 0.04038 0.12313 0.16412 3.11281 D27 -0.24330 0.00547 0.01661 0.33614 0.35272 0.10941 D28 0.09625 -0.00201 0.02080 -0.20823 -0.18739 -0.09114 D29 -3.09575 -0.00113 -0.00297 0.00478 0.00121 -3.09454 Item Value Threshold Converged? Maximum Force 0.031642 0.000450 NO RMS Force 0.005607 0.000300 NO Maximum Displacement 0.434871 0.001800 NO RMS Displacement 0.102642 0.001200 NO Predicted change in Energy=-1.195761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487138 1.761126 -1.363786 2 1 0 -0.445272 2.043245 -0.912030 3 6 0 0.925372 0.334094 -1.064400 4 1 0 0.515247 0.027059 -0.110561 5 1 0 0.495004 -0.321458 -1.814847 6 6 0 2.459214 0.109088 -1.011277 7 1 0 2.896332 0.389802 -1.960432 8 1 0 2.884572 0.750378 -0.248930 9 6 0 2.761196 -1.343688 -0.727949 10 1 0 2.790793 -1.990016 -1.588153 11 6 0 3.045813 -1.822193 0.476059 12 1 0 3.227041 -2.868555 0.625791 13 1 0 2.984881 -1.216443 1.360479 14 6 0 1.158920 2.666739 -2.069978 15 1 0 0.770805 3.653775 -2.235431 16 1 0 2.064178 2.426882 -2.588264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073808 0.000000 3 C 1.522531 2.196151 0.000000 4 H 2.139708 2.372753 1.082720 0.000000 5 H 2.130886 2.700189 1.085420 1.739673 0.000000 6 C 2.596647 3.490967 1.551167 2.144068 2.165459 7 H 2.835618 3.872898 2.165793 3.036967 2.508677 8 H 2.830584 3.633053 2.162579 2.481137 3.051387 9 C 3.900705 4.667616 2.509662 2.702666 2.713288 10 H 4.407747 5.215023 3.025823 3.380826 2.847126 11 C 4.772004 5.390369 3.393944 3.188671 3.742604 12 H 5.735802 6.322701 4.290849 4.034925 4.461887 13 H 4.746183 5.249363 3.539178 3.131988 4.133180 14 C 1.330463 2.074372 2.550875 3.349857 3.071676 15 H 2.102939 2.413305 3.523561 4.211110 4.006923 16 H 2.104670 3.042085 2.828215 3.781184 3.257891 6 7 8 9 10 6 C 0.000000 7 H 1.082020 0.000000 8 H 1.083216 1.749113 0.000000 9 C 1.510638 2.131259 2.151696 0.000000 10 H 2.202038 2.411072 3.051569 1.076368 0.000000 11 C 2.507212 3.294201 2.677635 1.326503 2.086666 12 H 3.483663 4.173105 3.738863 2.091612 2.421506 13 H 2.767415 3.690029 2.543353 2.104224 3.054589 14 C 3.058298 2.866189 3.156981 4.522373 4.957876 15 H 4.112674 3.904741 4.104134 5.586483 6.029237 16 H 2.831097 2.288306 2.992691 4.261901 4.586631 11 12 13 14 15 11 C 0.000000 12 H 1.072444 0.000000 13 H 1.073705 1.824248 0.000000 14 C 5.494832 6.494903 5.493748 0.000000 15 H 6.520281 7.533954 6.446063 1.073428 0.000000 16 H 5.329946 6.302701 5.451063 1.070348 1.817298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939014 0.571247 -0.063680 2 1 0 -2.411732 1.504625 -0.305353 3 6 0 -0.469005 0.689518 0.314722 4 1 0 -0.043271 1.557446 -0.172857 5 1 0 -0.403199 0.868094 1.383327 6 6 0 0.410361 -0.534589 -0.051879 7 1 0 0.019759 -1.416804 0.437912 8 1 0 0.358431 -0.699856 -1.121153 9 6 0 1.835369 -0.301581 0.392064 10 1 0 2.055375 -0.567434 1.411617 11 6 0 2.800527 0.134174 -0.406808 12 1 0 3.790642 0.307578 -0.032991 13 1 0 2.608881 0.447932 -1.415604 14 6 0 -2.645882 -0.551547 -0.162697 15 1 0 -3.684573 -0.541719 -0.433386 16 1 0 -2.244449 -1.503189 0.118149 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9329374 1.5222972 1.4519039 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7184933416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999217 0.039498 0.000096 -0.002462 Ang= 4.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722834. 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(RHF) = -231.687056876 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0021 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 0.013801122 0.011877800 -0.001505124 2 1 -0.002006709 0.001113037 -0.000475614 3 6 0.000097098 0.003120412 -0.003894728 4 1 -0.001194515 0.000746588 0.000580603 5 1 -0.000428846 -0.002216890 -0.000377117 6 6 -0.006208796 0.001297907 -0.000962779 7 1 0.001190270 0.000141939 -0.000876231 8 1 -0.000300656 -0.000803507 0.000639973 9 6 0.014142593 0.000048533 0.011228981 10 1 -0.002187524 -0.001458596 0.001529089 11 6 -0.015182122 -0.000590580 -0.012808578 12 1 0.002914504 -0.000355523 0.000819824 13 1 0.004907371 0.002158982 -0.000465898 14 6 -0.013877220 -0.016142885 0.002074586 15 1 -0.000190032 -0.000052728 0.001849145 16 1 0.004523463 0.001115511 0.002643869 ------------------------------------------------------------------- Cartesian Forces: Max 0.016142885 RMS 0.005906285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018569521 RMS 0.003266054 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.64D-03 DEPred=-1.20D-02 R= 3.04D-01 Trust test= 3.04D-01 RLast= 7.70D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.00237 0.00240 Eigenvalues --- 0.00289 0.00332 0.01317 0.02989 0.03665 Eigenvalues --- 0.04225 0.05228 0.05403 0.08781 0.09625 Eigenvalues --- 0.12371 0.13122 0.13412 0.15896 0.15990 Eigenvalues --- 0.16005 0.16012 0.16866 0.20683 0.21054 Eigenvalues --- 0.21440 0.22192 0.27060 0.28368 0.28542 Eigenvalues --- 0.28665 0.36834 0.36907 0.37149 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37278 0.57425 RFO step: Lambda=-3.72089392D-03 EMin= 2.30882038D-03 Quartic linear search produced a step of -0.33873. Iteration 1 RMS(Cart)= 0.12437058 RMS(Int)= 0.02698046 Iteration 2 RMS(Cart)= 0.02885254 RMS(Int)= 0.00432531 Iteration 3 RMS(Cart)= 0.00181611 RMS(Int)= 0.00390553 Iteration 4 RMS(Cart)= 0.00001211 RMS(Int)= 0.00390552 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00390552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 0.00183 0.00094 0.00208 0.00302 2.03222 R2 2.87717 -0.00351 0.00296 -0.01207 -0.00912 2.86805 R3 2.51421 -0.01857 -0.02229 0.02112 -0.00117 2.51304 R4 2.04604 0.00075 -0.00079 0.00347 0.00268 2.04872 R5 2.05115 0.00177 -0.00002 0.00415 0.00413 2.05528 R6 2.93128 -0.00081 -0.00178 0.00617 0.00439 2.93567 R7 2.04472 0.00129 -0.00077 0.00524 0.00447 2.04920 R8 2.04698 -0.00014 -0.00001 0.00045 0.00045 2.04743 R9 2.85469 0.00117 -0.00037 0.01578 0.01542 2.87011 R10 2.03404 -0.00041 0.00321 -0.01040 -0.00718 2.02686 R11 2.50673 -0.01332 -0.01812 0.02215 0.00403 2.51075 R12 2.02663 0.00095 -0.00095 0.00701 0.00606 2.03268 R13 2.02901 0.00056 0.00256 -0.00624 -0.00368 2.02533 R14 2.02849 -0.00026 0.00145 -0.00351 -0.00205 2.02643 R15 2.02266 0.00230 0.00032 0.00466 0.00498 2.02765 A1 1.99704 0.00221 0.00265 -0.00138 0.00434 2.00138 A2 2.07477 0.00001 0.00401 -0.02823 -0.02115 2.05362 A3 2.21058 -0.00217 -0.01333 0.02786 0.01760 2.22818 A4 1.90709 -0.00051 0.00007 -0.00675 -0.00670 1.90039 A5 1.89231 0.00233 0.00243 0.00103 0.00348 1.89579 A6 2.01231 -0.00314 -0.00999 0.02040 0.01042 2.02274 A7 1.86255 -0.00066 0.00460 -0.01171 -0.00708 1.85546 A8 1.87890 0.00243 0.00246 0.00180 0.00431 1.88321 A9 1.90513 -0.00033 0.00134 -0.00722 -0.00589 1.89924 A10 1.90900 -0.00061 0.00349 -0.01395 -0.01048 1.89853 A11 1.90342 -0.00031 -0.00002 -0.00103 -0.00096 1.90245 A12 1.92154 0.00266 -0.00849 0.04173 0.03327 1.95480 A13 1.88087 0.00050 0.00194 -0.00253 -0.00068 1.88020 A14 1.91056 -0.00083 0.00069 -0.00621 -0.00555 1.90501 A15 1.93783 -0.00146 0.00261 -0.01914 -0.01661 1.92123 A16 2.01870 0.00101 -0.00963 0.02560 0.02091 2.03961 A17 2.16523 0.00132 0.00914 -0.02483 -0.01075 2.15447 A18 2.09771 -0.00223 -0.01007 -0.00348 -0.00861 2.08910 A19 2.11173 0.00220 0.00596 0.00336 -0.00606 2.10567 A20 2.13171 -0.00124 -0.00065 0.00242 -0.01360 2.11810 A21 2.03201 -0.00018 -0.00303 0.02697 0.00822 2.04023 A22 2.12368 -0.00173 -0.00761 0.02209 0.00622 2.12990 A23 2.13120 0.00160 0.01168 -0.02628 -0.02286 2.10834 A24 2.02330 0.00060 -0.00246 0.02342 0.01261 2.03591 D1 -0.48231 -0.00105 -0.04089 -0.05807 -0.09916 -0.58147 D2 1.54140 -0.00083 -0.03400 -0.07508 -0.10928 1.43212 D3 -2.60059 -0.00165 -0.03731 -0.06947 -0.10692 -2.70752 D4 2.61548 0.00013 0.04783 -0.10703 -0.05905 2.55644 D5 -1.64400 0.00035 0.05472 -0.12404 -0.06916 -1.71316 D6 0.49719 -0.00046 0.05141 -0.11844 -0.06681 0.43039 D7 -0.04972 0.00186 0.06018 0.04836 0.10777 0.05805 D8 -3.07957 -0.00346 0.01396 -0.16712 -0.15293 3.05068 D9 3.13742 0.00058 -0.03236 0.09860 0.06600 -3.07976 D10 0.10757 -0.00474 -0.07858 -0.11689 -0.19469 -0.08712 D11 -1.02717 -0.00051 -0.00198 -0.00682 -0.00878 -1.03595 D12 1.02582 -0.00044 0.00238 -0.01847 -0.01609 1.00972 D13 -3.12719 -0.00076 0.00028 -0.01631 -0.01598 3.14002 D14 3.12256 0.00042 0.00273 -0.01319 -0.01048 3.11207 D15 -1.10764 0.00049 0.00709 -0.02484 -0.01780 -1.12544 D16 1.02254 0.00017 0.00499 -0.02269 -0.01768 1.00485 D17 1.10718 0.00007 -0.00477 0.00339 -0.00139 1.10578 D18 -3.12303 0.00014 -0.00041 -0.00826 -0.00871 -3.13173 D19 -0.99285 -0.00018 -0.00252 -0.00611 -0.00859 -1.00144 D20 1.49763 -0.00166 -0.03842 -0.10019 -0.13868 1.35895 D21 -1.70377 0.00030 0.07600 -0.15252 -0.07632 -1.78008 D22 -0.60145 -0.00204 -0.03789 -0.10506 -0.14306 -0.74451 D23 2.48034 -0.00008 0.07653 -0.15738 -0.08069 2.39965 D24 -2.67590 -0.00123 -0.04236 -0.08622 -0.12881 -2.80471 D25 0.40589 0.00073 0.07205 -0.13855 -0.06645 0.33944 D26 3.11281 0.00123 -0.05559 0.04637 -0.01041 3.10240 D27 0.10941 -0.00566 -0.11948 -0.24642 -0.36432 -0.25490 D28 -0.09114 0.00339 0.06348 -0.00731 0.05458 -0.03656 D29 -3.09454 -0.00351 -0.00041 -0.30010 -0.29932 2.88932 Item Value Threshold Converged? Maximum Force 0.018570 0.000450 NO RMS Force 0.003266 0.000300 NO Maximum Displacement 0.730376 0.001800 NO RMS Displacement 0.140873 0.001200 NO Predicted change in Energy=-3.818299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461047 1.755994 -1.424559 2 1 0 -0.525207 2.019768 -1.086588 3 6 0 0.876426 0.329477 -1.114811 4 1 0 0.429299 0.030333 -0.173564 5 1 0 0.457551 -0.326855 -1.874192 6 6 0 2.405748 0.073672 -1.019589 7 1 0 2.863829 0.340320 -1.965611 8 1 0 2.824558 0.719056 -0.256736 9 6 0 2.721285 -1.378291 -0.704977 10 1 0 2.649941 -2.076464 -1.516066 11 6 0 3.069992 -1.806581 0.503425 12 1 0 3.248956 -2.851721 0.684198 13 1 0 3.371379 -1.123050 1.271940 14 6 0 1.170182 2.691276 -2.049750 15 1 0 0.807487 3.692914 -2.172592 16 1 0 2.188759 2.509987 -2.334234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075407 0.000000 3 C 1.517707 2.196009 0.000000 4 H 2.131643 2.388000 1.084139 0.000000 5 H 2.130831 2.663226 1.087606 1.737964 0.000000 6 C 2.603089 3.518846 1.553489 2.150346 2.164772 7 H 2.840815 3.883142 2.161885 3.038826 2.498730 8 H 2.832885 3.688012 2.164089 2.493697 3.051690 9 C 3.930676 4.715097 2.547143 2.742230 2.756279 10 H 4.414449 5.200493 3.015777 3.342478 2.827712 11 C 4.818263 5.485850 3.463115 3.287223 3.829817 12 H 5.783626 6.411817 4.357218 4.122191 4.551071 13 H 4.902043 5.533836 3.745825 3.474998 4.361475 14 C 1.329845 2.062268 2.557049 3.339102 3.106087 15 H 2.105049 2.398937 3.526523 4.189706 4.045991 16 H 2.093084 3.026970 2.822027 3.729997 3.355055 6 7 8 9 10 6 C 0.000000 7 H 1.084387 0.000000 8 H 1.083452 1.750782 0.000000 9 C 1.518795 2.136151 2.147195 0.000000 10 H 2.220181 2.467526 3.071047 1.072567 0.000000 11 C 2.509212 3.278388 2.648948 1.328633 2.080294 12 H 3.488812 4.166406 3.716977 2.092663 2.408527 13 H 2.759654 3.588982 2.455446 2.096657 3.033554 14 C 3.072410 2.898708 3.137119 4.558038 5.020542 15 H 4.121015 3.938434 4.072212 5.615482 6.091911 16 H 2.776870 2.301968 2.815613 4.249326 4.681626 11 12 13 14 15 11 C 0.000000 12 H 1.075650 0.000000 13 H 1.071758 1.829954 0.000000 14 C 5.509873 6.520781 5.516156 0.000000 15 H 6.521077 7.546805 6.452275 1.072342 0.000000 16 H 5.240386 6.243626 5.253764 1.072984 1.825748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.966128 0.526390 -0.154976 2 1 0 -2.492949 1.397398 -0.501823 3 6 0 -0.504965 0.761863 0.181163 4 1 0 -0.107939 1.516158 -0.488736 5 1 0 -0.442144 1.179800 1.183296 6 6 0 0.419403 -0.483976 0.098941 7 1 0 0.051892 -1.237318 0.786914 8 1 0 0.366759 -0.896918 -0.901346 9 6 0 1.858649 -0.148757 0.449567 10 1 0 2.090793 -0.039025 1.490945 11 6 0 2.815016 0.012412 -0.458536 12 1 0 3.812445 0.284797 -0.161948 13 1 0 2.681207 -0.308314 -1.472388 14 6 0 -2.645495 -0.613819 -0.072074 15 1 0 -3.667606 -0.691121 -0.387084 16 1 0 -2.151333 -1.530138 0.187654 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8247973 1.4995448 1.4350417 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0523305895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992966 0.118340 0.000244 -0.003697 Ang= 13.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722733. 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(RHF) = -231.685556074 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0022 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 0.006652986 0.014268742 -0.007048027 2 1 -0.002155635 -0.002018927 -0.001071587 3 6 0.001883112 -0.004057125 0.000066565 4 1 -0.000246315 0.000627916 0.000477868 5 1 -0.000423254 -0.000319506 -0.000044523 6 6 0.003472018 0.001327135 -0.004848366 7 1 0.000789643 0.000529663 -0.000330456 8 1 -0.000386226 -0.000010276 0.000631816 9 6 -0.000761000 0.003503244 0.017055395 10 1 -0.007794224 -0.001914405 -0.000873096 11 6 0.012083987 0.000725360 -0.022247377 12 1 -0.000213240 0.001695657 0.001656763 13 1 -0.010579798 0.000702204 0.006170481 14 6 0.000756792 -0.015026465 0.019003578 15 1 -0.002458115 -0.001321924 -0.003292361 16 1 -0.000620732 0.001288706 -0.005306673 ------------------------------------------------------------------- Cartesian Forces: Max 0.022247377 RMS 0.006723997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016721139 RMS 0.003945703 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.50D-03 DEPred=-3.82D-03 R=-3.93D-01 Trust test=-3.93D-01 RLast= 6.54D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00237 0.00237 0.00237 0.00251 Eigenvalues --- 0.00350 0.00423 0.02601 0.03586 0.04021 Eigenvalues --- 0.05025 0.05165 0.05368 0.09062 0.09734 Eigenvalues --- 0.12614 0.12878 0.13844 0.15531 0.15988 Eigenvalues --- 0.16002 0.16036 0.16289 0.19471 0.21153 Eigenvalues --- 0.21810 0.21909 0.27059 0.28166 0.28416 Eigenvalues --- 0.28609 0.36342 0.36903 0.37157 0.37170 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37237 0.48041 RFO step: Lambda=-4.74320987D-03 EMin= 1.97536975D-03 Quartic linear search produced a step of -0.59628. Iteration 1 RMS(Cart)= 0.05895756 RMS(Int)= 0.01879700 Iteration 2 RMS(Cart)= 0.02071687 RMS(Int)= 0.00157775 Iteration 3 RMS(Cart)= 0.00075438 RMS(Int)= 0.00132118 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00132118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03222 0.00114 -0.00180 0.00986 0.00806 2.04028 R2 2.86805 -0.00370 0.00544 -0.01581 -0.01037 2.85768 R3 2.51304 -0.01672 0.00070 -0.05155 -0.05085 2.46219 R4 2.04872 0.00034 -0.00160 0.00338 0.00178 2.05051 R5 2.05528 0.00039 -0.00246 0.00694 0.00448 2.05976 R6 2.93567 -0.00459 -0.00262 -0.00903 -0.01165 2.92402 R7 2.04920 0.00075 -0.00267 0.00566 0.00299 2.05219 R8 2.04743 0.00029 -0.00027 0.00080 0.00053 2.04796 R9 2.87011 -0.00565 -0.00919 0.00312 -0.00607 2.86403 R10 2.02686 0.00242 0.00428 0.00377 0.00806 2.03491 R11 2.51075 -0.01378 -0.00240 -0.03199 -0.03439 2.47637 R12 2.03268 -0.00140 -0.00361 0.00334 -0.00027 2.03241 R13 2.02533 0.00190 0.00219 0.00628 0.00848 2.03381 R14 2.02643 -0.00003 0.00122 0.00103 0.00226 2.02869 R15 2.02765 0.00060 -0.00297 0.01015 0.00718 2.03482 A1 2.00138 0.00074 -0.00259 0.01097 0.00739 2.00877 A2 2.05362 0.00425 0.01261 0.00609 0.01766 2.07128 A3 2.22818 -0.00498 -0.01050 -0.01671 -0.02822 2.19996 A4 1.90039 0.00112 0.00399 -0.00655 -0.00244 1.89795 A5 1.89579 0.00203 -0.00208 0.01777 0.01558 1.91137 A6 2.02274 -0.00584 -0.00622 -0.03042 -0.03664 1.98609 A7 1.85546 -0.00069 0.00422 0.00152 0.00564 1.86110 A8 1.88321 0.00243 -0.00257 0.02242 0.01971 1.90292 A9 1.89924 0.00130 0.00351 -0.00244 0.00107 1.90031 A10 1.89853 0.00209 0.00625 0.00391 0.01017 1.90870 A11 1.90245 0.00168 0.00057 0.00280 0.00322 1.90567 A12 1.95480 -0.00676 -0.01984 0.00163 -0.01823 1.93658 A13 1.88020 -0.00087 0.00040 0.00311 0.00354 1.88373 A14 1.90501 0.00221 0.00331 0.00190 0.00528 1.91029 A15 1.92123 0.00185 0.00990 -0.01309 -0.00317 1.91806 A16 2.03961 -0.00240 -0.01247 -0.00431 -0.01924 2.02036 A17 2.15447 0.00240 0.00641 0.02472 0.02865 2.18312 A18 2.08910 -0.00001 0.00513 -0.02080 -0.01819 2.07091 A19 2.10567 0.00196 0.00362 0.02696 0.03462 2.14029 A20 2.11810 0.00198 0.00811 -0.00903 0.00313 2.12123 A21 2.04023 -0.00191 -0.00490 -0.01771 -0.01857 2.02166 A22 2.12990 -0.00294 -0.00371 -0.02341 -0.02316 2.10674 A23 2.10834 0.00521 0.01363 0.02897 0.04657 2.15490 A24 2.03591 -0.00133 -0.00752 -0.01158 -0.01513 2.02078 D1 -0.58147 -0.00138 0.05913 -0.16657 -0.10716 -0.68863 D2 1.43212 -0.00051 0.06516 -0.15871 -0.09329 1.33883 D3 -2.70752 -0.00135 0.06376 -0.16953 -0.10573 -2.81324 D4 2.55644 -0.00053 0.03521 -0.05123 -0.01613 2.54031 D5 -1.71316 0.00034 0.04124 -0.04337 -0.00226 -1.71542 D6 0.43039 -0.00050 0.03984 -0.05419 -0.01470 0.41569 D7 0.05805 -0.00329 -0.06426 -0.00391 -0.06785 -0.00980 D8 3.05068 0.00436 0.09119 -0.05403 0.03734 3.08802 D9 -3.07976 -0.00416 -0.03936 -0.12226 -0.16180 3.04163 D10 -0.08712 0.00349 0.11609 -0.17238 -0.05661 -0.14373 D11 -1.03595 -0.00050 0.00524 -0.01562 -0.01052 -1.04647 D12 1.00972 0.00057 0.00960 -0.00814 0.00137 1.01110 D13 3.14002 -0.00038 0.00953 -0.02167 -0.01227 3.12775 D14 3.11207 0.00017 0.00625 -0.00354 0.00278 3.11486 D15 -1.12544 0.00124 0.01061 0.00394 0.01468 -1.11076 D16 1.00485 0.00029 0.01054 -0.00959 0.00104 1.00590 D17 1.10578 -0.00097 0.00083 -0.01587 -0.01504 1.09074 D18 -3.13173 0.00010 0.00519 -0.00839 -0.00314 -3.13488 D19 -1.00144 -0.00085 0.00512 -0.02191 -0.01678 -1.01822 D20 1.35895 -0.00050 0.08269 -0.18599 -0.10321 1.25574 D21 -1.78008 0.00050 0.04551 -0.00647 0.03879 -1.74129 D22 -0.74451 -0.00028 0.08530 -0.19322 -0.10778 -0.85229 D23 2.39965 0.00072 0.04811 -0.01370 0.03423 2.43387 D24 -2.80471 -0.00163 0.07681 -0.19045 -0.11338 -2.91809 D25 0.33944 -0.00063 0.03962 -0.01093 0.02863 0.36807 D26 3.10240 -0.00102 0.00621 0.01018 0.01631 3.11871 D27 -0.25490 0.01001 0.21723 0.00933 0.22646 -0.02844 D28 -0.03656 0.00001 -0.03255 0.19452 0.16208 0.12552 D29 2.88932 0.01103 0.17848 0.19367 0.37223 -3.02163 Item Value Threshold Converged? Maximum Force 0.016721 0.000450 NO RMS Force 0.003946 0.000300 NO Maximum Displacement 0.333264 0.001800 NO RMS Displacement 0.071316 0.001200 NO Predicted change in Energy=-4.440286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482473 1.750837 -1.380681 2 1 0 -0.531494 2.004344 -1.109953 3 6 0 0.887099 0.323747 -1.086572 4 1 0 0.460611 0.029833 -0.133092 5 1 0 0.457504 -0.338720 -1.837993 6 6 0 2.418313 0.105317 -1.043143 7 1 0 2.847461 0.372308 -2.004329 8 1 0 2.849908 0.757012 -0.292477 9 6 0 2.751098 -1.338745 -0.725454 10 1 0 2.557849 -2.047609 -1.512683 11 6 0 3.097209 -1.789743 0.455246 12 1 0 3.305448 -2.828400 0.641100 13 1 0 3.195023 -1.132975 1.302233 14 6 0 1.205465 2.640764 -1.999513 15 1 0 0.798881 3.603826 -2.243810 16 1 0 2.238386 2.488040 -2.262588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079671 0.000000 3 C 1.512220 2.199400 0.000000 4 H 2.125750 2.416035 1.085081 0.000000 5 H 2.139160 2.645394 1.089976 1.744284 0.000000 6 C 2.563034 3.508864 1.547325 2.160206 2.161880 7 H 2.807569 3.857562 2.165099 3.052191 2.499024 8 H 2.788660 3.695671 2.161232 2.502585 3.051695 9 C 3.888637 4.701010 2.523644 2.733172 2.738314 10 H 4.330450 5.111219 2.931945 3.258442 2.727191 11 C 4.768980 5.478360 3.424708 3.257091 3.785822 12 H 5.746843 6.414338 4.332354 4.106333 4.522741 13 H 4.782502 5.435839 3.626974 3.299893 4.240975 14 C 1.302935 2.052650 2.510655 3.294738 3.076176 15 H 2.068496 2.369361 3.479354 4.164491 3.978052 16 H 2.098680 3.038875 2.809476 3.706483 3.367847 6 7 8 9 10 6 C 0.000000 7 H 1.085970 0.000000 8 H 1.083734 1.754548 0.000000 9 C 1.515582 2.138343 2.142296 0.000000 10 H 2.207946 2.486280 3.072475 1.076830 0.000000 11 C 2.509446 3.284257 2.665747 1.310437 2.056733 12 H 3.497196 4.177628 3.732863 2.096150 2.409839 13 H 2.763591 3.649661 2.496850 2.085888 3.027590 14 C 2.968861 2.800369 3.027653 4.455188 4.903752 15 H 4.037788 3.833633 4.014818 5.526804 5.963827 16 H 2.682683 2.216752 2.692907 4.155711 4.608310 11 12 13 14 15 11 C 0.000000 12 H 1.075507 0.000000 13 H 1.076243 1.823118 0.000000 14 C 5.406841 6.426082 5.394532 0.000000 15 H 6.454285 7.481920 6.383824 1.073536 0.000000 16 H 5.140391 6.150980 5.170575 1.076782 1.821402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945674 0.528462 -0.157834 2 1 0 -2.508549 1.415990 -0.405129 3 6 0 -0.493855 0.766502 0.191974 4 1 0 -0.096011 1.528428 -0.470287 5 1 0 -0.423838 1.165247 1.203976 6 6 0 0.388503 -0.500560 0.090910 7 1 0 0.010943 -1.257455 0.772003 8 1 0 0.327878 -0.897443 -0.915712 9 6 0 1.830498 -0.185844 0.435285 10 1 0 2.031411 0.009453 1.475023 11 6 0 2.787147 0.013507 -0.437827 12 1 0 3.794652 0.255013 -0.149169 13 1 0 2.607687 -0.061050 -1.496380 14 6 0 -2.572428 -0.612099 -0.095049 15 1 0 -3.629060 -0.667703 -0.276478 16 1 0 -2.080265 -1.550287 0.097398 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8155832 1.5493394 1.4768002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9642514985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994632 0.103403 0.000302 -0.003954 Ang= 11.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.014877 0.000066 -0.000285 Ang= -1.71 deg. Keep R1 ints in memory in canonical form, NReq=4722821. 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(RHF) = -231.687992369 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0016 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 -0.014990423 -0.014501463 -0.000256216 2 1 0.001482828 -0.001735565 -0.001180183 3 6 0.002401836 -0.000459850 0.004704890 4 1 0.001829914 -0.001365459 0.000169139 5 1 -0.000785859 0.002510643 0.000836252 6 6 0.002200571 -0.003779403 0.001973204 7 1 -0.000170359 -0.000913624 0.001308314 8 1 -0.000172383 0.000291961 -0.000137782 9 6 -0.013688105 -0.000344313 -0.006060578 10 1 0.005578499 0.001537082 -0.003455214 11 6 0.005511047 0.000246904 0.009811259 12 1 -0.002959547 0.001006487 -0.001044330 13 1 0.003218130 -0.000024658 -0.000965326 14 6 0.013244780 0.017179156 -0.004557833 15 1 0.001538634 0.001405576 0.001274461 16 1 -0.004239563 -0.001053475 -0.002420057 ------------------------------------------------------------------- Cartesian Forces: Max 0.017179156 RMS 0.005494486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020533732 RMS 0.003309506 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -9.35D-04 DEPred=-4.44D-03 R= 2.11D-01 Trust test= 2.11D-01 RLast= 7.09D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00238 0.00244 0.00253 Eigenvalues --- 0.00261 0.01085 0.02612 0.03807 0.04123 Eigenvalues --- 0.04429 0.05259 0.05355 0.08904 0.09404 Eigenvalues --- 0.12464 0.12951 0.13415 0.15490 0.15946 Eigenvalues --- 0.15997 0.16014 0.16354 0.20460 0.21014 Eigenvalues --- 0.21600 0.22046 0.26555 0.28322 0.28391 Eigenvalues --- 0.29631 0.36378 0.36971 0.37142 0.37216 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37234 Eigenvalues --- 0.37316 0.49650 RFO step: Lambda=-1.98836757D-03 EMin= 2.14974414D-03 Quartic linear search produced a step of -0.41947. Iteration 1 RMS(Cart)= 0.07506943 RMS(Int)= 0.00352451 Iteration 2 RMS(Cart)= 0.00530774 RMS(Int)= 0.00020302 Iteration 3 RMS(Cart)= 0.00001814 RMS(Int)= 0.00020249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04028 -0.00210 -0.00465 -0.00063 -0.00528 2.03500 R2 2.85768 0.00340 0.00817 -0.00521 0.00296 2.86064 R3 2.46219 0.02053 0.02182 -0.00928 0.01254 2.47473 R4 2.05051 -0.00020 -0.00187 0.00054 -0.00133 2.04918 R5 2.05976 -0.00179 -0.00361 -0.00032 -0.00393 2.05583 R6 2.92402 -0.00016 0.00305 -0.00550 -0.00246 2.92156 R7 2.05219 -0.00145 -0.00313 -0.00017 -0.00330 2.04889 R8 2.04796 0.00001 -0.00041 -0.00040 -0.00081 2.04715 R9 2.86403 -0.00318 -0.00392 -0.01189 -0.01581 2.84823 R10 2.03491 0.00051 -0.00037 0.00126 0.00089 2.03581 R11 2.47637 0.00813 0.01274 -0.01514 -0.00241 2.47396 R12 2.03241 -0.00173 -0.00243 -0.00280 -0.00522 2.02719 R13 2.03381 -0.00048 -0.00201 0.00070 -0.00131 2.03249 R14 2.02869 0.00039 -0.00009 -0.00056 -0.00065 2.02804 R15 2.03482 -0.00333 -0.00510 -0.00160 -0.00670 2.02812 A1 2.00877 -0.00299 -0.00492 -0.00423 -0.00904 1.99972 A2 2.07128 -0.00121 0.00146 0.00725 0.00882 2.08010 A3 2.19996 0.00435 0.00445 -0.00117 0.00339 2.20334 A4 1.89795 0.00020 0.00383 0.00112 0.00490 1.90285 A5 1.91137 -0.00355 -0.00800 -0.00044 -0.00841 1.90296 A6 1.98609 0.00560 0.01100 -0.00205 0.00894 1.99503 A7 1.86110 0.00079 0.00061 -0.00135 -0.00074 1.86036 A8 1.90292 -0.00322 -0.01008 0.00381 -0.00625 1.89667 A9 1.90031 -0.00010 0.00202 -0.00104 0.00098 1.90128 A10 1.90870 0.00031 0.00013 0.00489 0.00500 1.91370 A11 1.90567 0.00037 -0.00095 0.00262 0.00165 1.90733 A12 1.93658 -0.00085 -0.00631 -0.00650 -0.01281 1.92376 A13 1.88373 -0.00012 -0.00120 0.00200 0.00081 1.88454 A14 1.91029 -0.00026 0.00011 -0.00189 -0.00175 1.90855 A15 1.91806 0.00057 0.00829 -0.00084 0.00746 1.92552 A16 2.02036 -0.00043 -0.00070 -0.00538 -0.00554 2.01482 A17 2.18312 -0.00272 -0.00751 -0.00342 -0.01039 2.17273 A18 2.07091 0.00350 0.01124 0.01263 0.02441 2.09533 A19 2.14029 -0.00202 -0.01198 -0.00231 -0.01373 2.12655 A20 2.12123 0.00130 0.00439 0.00511 0.01006 2.13129 A21 2.02166 0.00072 0.00434 -0.00337 0.00153 2.02318 A22 2.10674 0.00168 0.00710 -0.00383 0.00376 2.11050 A23 2.15490 -0.00092 -0.00994 0.00691 -0.00254 2.15236 A24 2.02078 -0.00071 0.00106 -0.00254 -0.00100 2.01978 D1 -0.68863 0.00065 0.08655 -0.12992 -0.04346 -0.73209 D2 1.33883 -0.00026 0.08497 -0.13115 -0.04626 1.29257 D3 -2.81324 0.00087 0.08920 -0.13425 -0.04508 -2.85832 D4 2.54031 -0.00125 0.03153 -0.15555 -0.12397 2.41634 D5 -1.71542 -0.00216 0.02996 -0.15678 -0.12677 -1.84219 D6 0.41569 -0.00103 0.03419 -0.15988 -0.12558 0.29010 D7 -0.00980 0.00088 -0.01674 0.04461 0.02776 0.01796 D8 3.08802 0.00222 0.04849 0.05992 0.10832 -3.08684 D9 3.04163 0.00277 0.04018 0.07053 0.11081 -3.13075 D10 -0.14373 0.00412 0.10542 0.08585 0.19137 0.04763 D11 -1.04647 0.00047 0.00810 -0.01664 -0.00851 -1.05498 D12 1.01110 0.00072 0.00617 -0.00986 -0.00364 1.00745 D13 3.12775 0.00113 0.01185 -0.01334 -0.00145 3.12630 D14 3.11486 -0.00123 0.00323 -0.01947 -0.01628 3.09858 D15 -1.11076 -0.00097 0.00131 -0.01269 -0.01140 -1.12217 D16 1.00590 -0.00057 0.00698 -0.01618 -0.00921 0.99668 D17 1.09074 -0.00035 0.00689 -0.01938 -0.01251 1.07823 D18 -3.13488 -0.00010 0.00497 -0.01260 -0.00764 3.14067 D19 -1.01822 0.00031 0.01064 -0.01609 -0.00545 -1.02367 D20 1.25574 0.00098 0.10147 -0.10554 -0.00418 1.25155 D21 -1.74129 -0.00223 0.01574 -0.13797 -0.12211 -1.86340 D22 -0.85229 0.00131 0.10522 -0.10624 -0.00115 -0.85344 D23 2.43387 -0.00190 0.01949 -0.13867 -0.11908 2.31479 D24 -2.91809 0.00127 0.10159 -0.10705 -0.00555 -2.92365 D25 0.36807 -0.00194 0.01587 -0.13948 -0.12349 0.24458 D26 3.11871 -0.00061 -0.00247 0.03790 0.03561 -3.12887 D27 -0.02844 -0.00138 0.05783 -0.09034 -0.03237 -0.06081 D28 0.12552 -0.00360 -0.09088 0.00602 -0.08501 0.04051 D29 -3.02163 -0.00436 -0.03058 -0.12222 -0.15298 3.10857 Item Value Threshold Converged? Maximum Force 0.020534 0.000450 NO RMS Force 0.003310 0.000300 NO Maximum Displacement 0.316676 0.001800 NO RMS Displacement 0.073989 0.001200 NO Predicted change in Energy=-2.329414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461678 1.736480 -1.436657 2 1 0 -0.567327 1.970664 -1.222245 3 6 0 0.863522 0.312837 -1.115230 4 1 0 0.424644 0.027494 -0.165578 5 1 0 0.441373 -0.352826 -1.865031 6 6 0 2.390748 0.083436 -1.043509 7 1 0 2.840685 0.322891 -2.000463 8 1 0 2.817203 0.744538 -0.298775 9 6 0 2.686101 -1.353699 -0.698388 10 1 0 2.487501 -2.067644 -1.480322 11 6 0 3.125272 -1.761370 0.465589 12 1 0 3.332692 -2.795433 0.661716 13 1 0 3.362601 -1.075494 1.259349 14 6 0 1.235839 2.664256 -1.941519 15 1 0 0.862563 3.653171 -2.127136 16 1 0 2.256136 2.490536 -2.225510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076878 0.000000 3 C 1.513787 2.192526 0.000000 4 H 2.130175 2.424142 1.084377 0.000000 5 H 2.132866 2.613285 1.087897 1.741570 0.000000 6 C 2.570687 3.513373 1.546023 2.153940 2.159927 7 H 2.824143 3.864625 2.166314 3.048166 2.496324 8 H 2.797717 3.716346 2.160980 2.501246 3.049907 9 C 3.878441 4.680878 2.504575 2.702919 2.720589 10 H 4.310130 5.070159 2.904701 3.220797 2.697265 11 C 4.790431 5.514722 3.452077 3.300272 3.823493 12 H 5.760566 6.440120 4.349216 4.136433 4.550880 13 H 4.857056 5.557133 3.716380 3.446533 4.337922 14 C 1.309573 2.061513 2.520029 3.280933 3.120867 15 H 2.076337 2.386261 3.490241 4.145481 4.036597 16 H 2.100231 3.041176 2.813267 3.696520 3.392347 6 7 8 9 10 6 C 0.000000 7 H 1.084225 0.000000 8 H 1.083305 1.753306 0.000000 9 C 1.507216 2.128439 2.139972 0.000000 10 H 2.197114 2.471830 3.068081 1.077302 0.000000 11 C 2.494035 3.241381 2.637942 1.309163 2.070537 12 H 3.476052 4.129554 3.704007 2.084840 2.415026 13 H 2.755135 3.585283 2.457178 2.089924 3.042360 14 C 2.966626 2.839189 2.980711 4.448888 4.916324 15 H 4.031452 3.875536 3.952678 5.516825 5.982183 16 H 2.685029 2.256331 2.660002 4.158740 4.624483 11 12 13 14 15 11 C 0.000000 12 H 1.072742 0.000000 13 H 1.075549 1.821057 0.000000 14 C 5.380548 6.401706 5.362313 0.000000 15 H 6.415554 7.447398 6.330777 1.073192 0.000000 16 H 5.106478 6.118539 5.107355 1.073236 1.817538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.961925 0.501106 -0.186970 2 1 0 -2.537411 1.348974 -0.518031 3 6 0 -0.504832 0.800203 0.094049 4 1 0 -0.121101 1.450858 -0.683943 5 1 0 -0.429993 1.354259 1.027291 6 6 0 0.396771 -0.452707 0.180757 7 1 0 0.052650 -1.094579 0.983953 8 1 0 0.325717 -1.009376 -0.745860 9 6 0 1.825539 -0.049454 0.440969 10 1 0 2.028610 0.321374 1.431841 11 6 0 2.783579 -0.098293 -0.449920 12 1 0 3.790106 0.188880 -0.214952 13 1 0 2.625148 -0.489900 -1.439035 14 6 0 -2.553070 -0.660143 -0.056471 15 1 0 -3.593808 -0.778541 -0.290112 16 1 0 -2.056290 -1.536228 0.314366 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6511599 1.5529951 1.4780712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0492271745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996877 0.078951 -0.000141 -0.001972 Ang= 9.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722806. 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(RHF) = -231.689811939 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0015 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 -0.005135408 -0.007388943 0.003684293 2 1 0.000501801 0.000642679 0.000704795 3 6 0.001103180 0.000879201 -0.002493331 4 1 0.000543377 0.000125086 0.000667103 5 1 -0.000783027 -0.000073073 0.000240816 6 6 -0.001631708 -0.000968009 0.000697336 7 1 -0.000139798 0.000189737 -0.000413773 8 1 -0.000056542 0.000140671 0.000214024 9 6 -0.003135387 0.002262794 -0.007517110 10 1 -0.000178800 -0.000266188 0.000763132 11 6 0.009254726 -0.003118285 0.006703866 12 1 -0.002021182 -0.001021582 0.000897156 13 1 -0.002089744 -0.000000830 -0.000120987 14 6 0.003480623 0.007765572 -0.006229803 15 1 0.000055942 0.000437872 -0.000833534 16 1 0.000231947 0.000393298 0.003036016 ------------------------------------------------------------------- Cartesian Forces: Max 0.009254726 RMS 0.003075588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009870801 RMS 0.002013202 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.82D-03 DEPred=-2.33D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 1.2000D+00 1.3250D+00 Trust test= 7.81D-01 RLast= 4.42D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00237 0.00237 0.00240 0.00261 Eigenvalues --- 0.00332 0.02251 0.02754 0.03789 0.04144 Eigenvalues --- 0.04396 0.05246 0.05393 0.08791 0.09483 Eigenvalues --- 0.12478 0.12868 0.14273 0.15758 0.15988 Eigenvalues --- 0.16012 0.16119 0.16306 0.20067 0.21233 Eigenvalues --- 0.21723 0.23355 0.27642 0.28288 0.28486 Eigenvalues --- 0.29536 0.36293 0.37089 0.37133 0.37199 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37340 0.47637 RFO step: Lambda=-3.34388324D-03 EMin= 1.38466102D-03 Quartic linear search produced a step of -0.13102. Iteration 1 RMS(Cart)= 0.09991564 RMS(Int)= 0.01394458 Iteration 2 RMS(Cart)= 0.01300659 RMS(Int)= 0.00430374 Iteration 3 RMS(Cart)= 0.00039350 RMS(Int)= 0.00428492 Iteration 4 RMS(Cart)= 0.00000458 RMS(Int)= 0.00428492 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00428492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03500 -0.00020 0.00069 -0.00578 -0.00509 2.02991 R2 2.86064 0.00189 -0.00039 0.01071 0.01032 2.87097 R3 2.47473 0.00987 -0.00164 0.04393 0.04229 2.51702 R4 2.04918 0.00033 0.00017 0.00001 0.00019 2.04936 R5 2.05583 0.00018 0.00051 -0.00384 -0.00332 2.05251 R6 2.92156 0.00047 0.00032 -0.00188 -0.00156 2.92000 R7 2.04889 0.00035 0.00043 -0.00270 -0.00227 2.04662 R8 2.04715 0.00021 0.00011 0.00048 0.00059 2.04774 R9 2.84823 0.00257 0.00207 -0.01127 -0.00919 2.83903 R10 2.03581 -0.00034 -0.00012 0.00151 0.00140 2.03720 R11 2.47396 0.00967 0.00032 0.01460 0.01492 2.48888 R12 2.02719 0.00076 0.00068 -0.00422 -0.00353 2.02366 R13 2.03249 -0.00055 0.00017 -0.00171 -0.00154 2.03096 R14 2.02804 0.00053 0.00009 0.00118 0.00127 2.02931 R15 2.02812 -0.00065 0.00088 -0.00922 -0.00834 2.01978 A1 1.99972 -0.00088 0.00118 -0.01510 -0.01420 1.98553 A2 2.08010 -0.00176 -0.00116 -0.00299 -0.00444 2.07566 A3 2.20334 0.00264 -0.00044 0.01846 0.01773 2.22108 A4 1.90285 -0.00105 -0.00064 0.00551 0.00491 1.90776 A5 1.90296 -0.00124 0.00110 -0.01871 -0.01766 1.88530 A6 1.99503 0.00365 -0.00117 0.02866 0.02747 2.02250 A7 1.86036 0.00047 0.00010 -0.00359 -0.00352 1.85683 A8 1.89667 -0.00128 0.00082 -0.01625 -0.01553 1.88114 A9 1.90128 -0.00073 -0.00013 0.00235 0.00228 1.90356 A10 1.91370 -0.00114 -0.00065 -0.00304 -0.00371 1.90999 A11 1.90733 -0.00041 -0.00022 0.00398 0.00377 1.91110 A12 1.92376 0.00226 0.00168 -0.00699 -0.00533 1.91843 A13 1.88454 0.00039 -0.00011 -0.00054 -0.00064 1.88391 A14 1.90855 -0.00045 0.00023 -0.00265 -0.00245 1.90610 A15 1.92552 -0.00070 -0.00098 0.00933 0.00836 1.93388 A16 2.01482 0.00009 0.00073 -0.00592 -0.00558 2.00924 A17 2.17273 0.00104 0.00136 -0.00561 -0.00464 2.16809 A18 2.09533 -0.00113 -0.00320 0.01342 0.00982 2.10515 A19 2.12655 0.00054 0.00180 -0.00104 -0.01903 2.10753 A20 2.13129 -0.00078 -0.00132 0.01380 -0.00729 2.12400 A21 2.02318 0.00045 -0.00020 0.00975 -0.01112 2.01206 A22 2.11050 0.00096 -0.00049 0.00955 0.00707 2.11758 A23 2.15236 -0.00094 0.00033 -0.00191 -0.00356 2.14880 A24 2.01978 0.00003 0.00013 -0.00426 -0.00613 2.01365 D1 -0.73209 -0.00025 0.00569 -0.10695 -0.10122 -0.83331 D2 1.29257 -0.00095 0.00606 -0.11851 -0.11242 1.18015 D3 -2.85832 -0.00031 0.00591 -0.10969 -0.10393 -2.96225 D4 2.41634 -0.00035 0.01624 -0.17144 -0.15510 2.26123 D5 -1.84219 -0.00106 0.01661 -0.18300 -0.16630 -2.00850 D6 0.29010 -0.00041 0.01645 -0.17417 -0.15781 0.13229 D7 0.01796 -0.00061 -0.00364 -0.03328 -0.03702 -0.01907 D8 -3.08684 -0.00257 -0.01419 -0.14895 -0.16310 3.03324 D9 -3.13075 -0.00050 -0.01452 0.03385 0.01930 -3.11146 D10 0.04763 -0.00246 -0.02507 -0.08181 -0.10678 -0.05915 D11 -1.05498 0.00010 0.00112 -0.00761 -0.00656 -1.06154 D12 1.00745 -0.00033 0.00048 -0.00769 -0.00729 1.00017 D13 3.12630 -0.00004 0.00019 0.00201 0.00212 3.12843 D14 3.09858 -0.00006 0.00213 -0.02215 -0.01996 3.07862 D15 -1.12217 -0.00050 0.00149 -0.02223 -0.02069 -1.14286 D16 0.99668 -0.00020 0.00121 -0.01253 -0.01128 0.98540 D17 1.07823 0.00047 0.00164 -0.01032 -0.00864 1.06959 D18 3.14067 0.00003 0.00100 -0.01040 -0.00937 3.13129 D19 -1.02367 0.00033 0.00071 -0.00070 0.00003 -1.02363 D20 1.25155 -0.00060 0.00055 -0.05872 -0.05824 1.19331 D21 -1.86340 -0.00046 0.01600 -0.14125 -0.12518 -1.98858 D22 -0.85344 -0.00032 0.00015 -0.04891 -0.04883 -0.90227 D23 2.31479 -0.00017 0.01560 -0.13144 -0.11577 2.19902 D24 -2.92365 -0.00010 0.00073 -0.05224 -0.05158 -2.97523 D25 0.24458 0.00004 0.01618 -0.13477 -0.11852 0.12606 D26 -3.12887 -0.00204 -0.00467 -0.21264 -0.21465 2.93967 D27 -0.06081 0.00158 0.00424 0.16981 0.17157 0.11076 D28 0.04051 -0.00191 0.01114 -0.29845 -0.28484 -0.24433 D29 3.10857 0.00171 0.02004 0.08400 0.10138 -3.07323 Item Value Threshold Converged? Maximum Force 0.009871 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.468404 0.001800 NO RMS Displacement 0.102972 0.001200 NO Predicted change in Energy=-2.334388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449110 1.717102 -1.496630 2 1 0 -0.598928 1.905467 -1.355189 3 6 0 0.871755 0.304043 -1.132269 4 1 0 0.458305 0.044592 -0.163850 5 1 0 0.422438 -0.376558 -1.849621 6 6 0 2.394680 0.048094 -1.079080 7 1 0 2.826327 0.238352 -2.053977 8 1 0 2.851742 0.730944 -0.372654 9 6 0 2.660640 -1.378573 -0.690566 10 1 0 2.377807 -2.113686 -1.426628 11 6 0 3.237362 -1.744404 0.435578 12 1 0 3.236422 -2.770126 0.743247 13 1 0 3.470262 -1.033853 1.207545 14 6 0 1.232917 2.712592 -1.907406 15 1 0 0.834336 3.687990 -2.114567 16 1 0 2.296057 2.627859 -1.977641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074183 0.000000 3 C 1.519251 2.185671 0.000000 4 H 2.138616 2.449466 1.084477 0.000000 5 H 2.123376 2.548586 1.086139 1.737952 0.000000 6 C 2.597148 3.533802 1.545199 2.141776 2.159584 7 H 2.854557 3.872976 2.161993 3.036058 2.489690 8 H 2.829925 3.775182 2.163240 2.498643 3.051149 9 C 3.888934 4.674550 2.495277 2.674529 2.712377 10 H 4.289488 5.001964 2.863609 3.152342 2.649529 11 C 4.846628 5.589769 3.500053 3.359014 3.875169 12 H 5.737715 6.401133 4.308100 4.057511 4.513384 13 H 4.899763 5.636090 3.743920 3.480755 4.366639 14 C 1.331951 2.076548 2.555853 3.279975 3.194224 15 H 2.101106 2.410040 3.523834 4.149825 4.093948 16 H 2.114726 3.047989 2.853666 3.652457 3.543072 6 7 8 9 10 6 C 0.000000 7 H 1.083024 0.000000 8 H 1.083617 1.752181 0.000000 9 C 1.502351 2.121507 2.141880 0.000000 10 H 2.189604 2.475241 3.070406 1.078041 0.000000 11 C 2.493461 3.209074 2.632354 1.317057 2.083990 12 H 3.460024 4.128387 3.694686 2.079366 2.424147 13 H 2.748843 3.559591 2.448286 2.092162 3.049322 14 C 3.022477 2.946574 2.983788 4.500747 4.983461 15 H 4.093379 3.983930 3.980994 5.570748 6.042765 16 H 2.733555 2.448827 2.546185 4.223858 4.774154 11 12 13 14 15 11 C 0.000000 12 H 1.070872 0.000000 13 H 1.074736 1.812428 0.000000 14 C 5.419611 6.410943 5.361389 0.000000 15 H 6.464416 7.459516 6.346680 1.073864 0.000000 16 H 5.081964 6.117659 4.993226 1.068821 1.810871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.980099 0.484488 -0.196544 2 1 0 -2.560795 1.312943 -0.557547 3 6 0 -0.507524 0.805954 -0.006006 4 1 0 -0.133884 1.312383 -0.889191 5 1 0 -0.421470 1.514288 0.812869 6 6 0 0.415955 -0.401377 0.271805 7 1 0 0.104437 -0.890359 1.186570 8 1 0 0.327645 -1.117790 -0.536390 9 6 0 1.836706 0.064225 0.419236 10 1 0 2.036328 0.652933 1.300002 11 6 0 2.806826 -0.240951 -0.417647 12 1 0 3.750731 0.262461 -0.368783 13 1 0 2.617362 -0.773377 -1.331804 14 6 0 -2.578965 -0.691192 -0.014259 15 1 0 -3.628176 -0.818751 -0.204176 16 1 0 -2.049576 -1.581615 0.248940 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5064297 1.5337246 1.4525976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0721168701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997605 0.069156 -0.000777 -0.000532 Ang= 7.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722650. 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(RHF) = -231.686852796 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0019 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 0.014442595 0.012283918 -0.000697517 2 1 -0.002326456 0.000234126 -0.004070222 3 6 0.001094826 0.003272656 -0.001761988 4 1 -0.001674027 0.001480657 0.000832291 5 1 -0.000426907 -0.001351037 -0.000614158 6 6 -0.001252353 0.004000242 -0.003572891 7 1 0.000218490 0.001940764 -0.002053182 8 1 0.000062701 -0.000776827 0.000677062 9 6 0.011562538 0.000586476 -0.003044611 10 1 -0.002449988 -0.000878497 0.003361235 11 6 -0.025270831 -0.001632617 0.009627181 12 1 0.011305593 -0.003923172 -0.003332433 13 1 0.006062883 0.001410675 -0.002884412 14 6 -0.012534820 -0.012275781 0.012183230 15 1 -0.001486167 -0.001161754 -0.000919824 16 1 0.002671923 -0.003209830 -0.003729763 ------------------------------------------------------------------- Cartesian Forces: Max 0.025270831 RMS 0.006508405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021444049 RMS 0.003781544 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 2.96D-03 DEPred=-2.33D-03 R=-1.27D+00 Trust test=-1.27D+00 RLast= 6.12D-01 DXMaxT set to 6.00D-01 ITU= -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00237 0.00239 0.00240 0.00251 Eigenvalues --- 0.01027 0.02222 0.03471 0.03919 0.04294 Eigenvalues --- 0.05148 0.05367 0.05392 0.08725 0.09734 Eigenvalues --- 0.12393 0.13104 0.14200 0.15592 0.15991 Eigenvalues --- 0.16033 0.16070 0.16443 0.20147 0.21056 Eigenvalues --- 0.21749 0.22115 0.27263 0.28310 0.28455 Eigenvalues --- 0.31267 0.36346 0.37066 0.37157 0.37175 Eigenvalues --- 0.37224 0.37230 0.37230 0.37234 0.37240 Eigenvalues --- 0.37330 0.46550 RFO step: Lambda=-1.90178772D-03 EMin= 1.65411834D-03 Quartic linear search produced a step of -0.73049. Iteration 1 RMS(Cart)= 0.06370366 RMS(Int)= 0.01964943 Iteration 2 RMS(Cart)= 0.01968011 RMS(Int)= 0.00193484 Iteration 3 RMS(Cart)= 0.00099462 RMS(Int)= 0.00168128 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00168128 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00168128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02991 0.00177 0.00372 -0.00187 0.00185 2.03176 R2 2.87097 -0.00472 -0.00754 0.00658 -0.00097 2.87000 R3 2.51702 -0.02144 -0.03089 0.04901 0.01812 2.53514 R4 2.04936 0.00103 -0.00014 0.00265 0.00251 2.05187 R5 2.05251 0.00143 0.00243 0.00027 0.00270 2.05521 R6 2.92000 0.00007 0.00114 0.00453 0.00567 2.92567 R7 2.04662 0.00228 0.00166 0.00232 0.00398 2.05060 R8 2.04774 -0.00002 -0.00043 0.00156 0.00113 2.04887 R9 2.83903 0.00539 0.00672 0.01301 0.01973 2.85876 R10 2.03720 -0.00105 -0.00102 -0.00377 -0.00479 2.03242 R11 2.48888 0.00061 -0.01090 0.04568 0.03478 2.52366 R12 2.02366 0.00279 0.00258 0.00405 0.00663 2.03029 R13 2.03096 0.00017 0.00112 -0.00400 -0.00288 2.02807 R14 2.02931 -0.00033 -0.00093 0.00091 -0.00002 2.02929 R15 2.01978 0.00316 0.00609 -0.00308 0.00302 2.02280 A1 1.98553 0.00298 0.01037 -0.00754 0.00157 1.98710 A2 2.07566 0.00069 0.00324 -0.02082 -0.01881 2.05686 A3 2.22108 -0.00361 -0.01295 0.03096 0.01677 2.23784 A4 1.90776 -0.00056 -0.00359 -0.00273 -0.00636 1.90140 A5 1.88530 0.00181 0.01290 -0.01622 -0.00332 1.88198 A6 2.02250 -0.00380 -0.02007 0.03630 0.01623 2.03873 A7 1.85683 -0.00050 0.00257 -0.00672 -0.00415 1.85269 A8 1.88114 0.00294 0.01135 -0.01400 -0.00256 1.87857 A9 1.90356 0.00032 -0.00166 0.00021 -0.00152 1.90204 A10 1.90999 -0.00152 0.00271 -0.01682 -0.01415 1.89584 A11 1.91110 -0.00018 -0.00276 0.00116 -0.00163 1.90947 A12 1.91843 0.00207 0.00389 0.02054 0.02445 1.94288 A13 1.88391 0.00033 0.00047 -0.00340 -0.00300 1.88091 A14 1.90610 0.00076 0.00179 0.00017 0.00205 1.90815 A15 1.93388 -0.00151 -0.00610 -0.00242 -0.00857 1.92530 A16 2.00924 0.00042 0.00408 0.00979 0.01376 2.02300 A17 2.16809 0.00282 0.00339 -0.00161 0.00167 2.16976 A18 2.10515 -0.00321 -0.00717 -0.00768 -0.01495 2.09020 A19 2.10753 0.00440 0.01390 0.00915 0.01809 2.12562 A20 2.12400 -0.00046 0.00532 0.00119 0.00156 2.12557 A21 2.01206 0.00026 0.00812 0.01487 0.01803 2.03010 A22 2.11758 -0.00081 -0.00517 0.01934 0.00808 2.12565 A23 2.14880 -0.00113 0.00260 -0.01659 -0.02009 2.12871 A24 2.01365 0.00226 0.00447 0.00775 0.00607 2.01972 D1 -0.83331 -0.00091 0.07394 -0.16895 -0.09527 -0.92858 D2 1.18015 -0.00082 0.08212 -0.18712 -0.10523 1.07492 D3 -2.96225 -0.00163 0.07592 -0.17427 -0.09844 -3.06069 D4 2.26123 0.00072 0.11330 -0.10315 0.01028 2.27151 D5 -2.00850 0.00081 0.12148 -0.12133 0.00032 -2.00818 D6 0.13229 0.00000 0.11528 -0.10847 0.00711 0.13940 D7 -0.01907 -0.00027 0.02704 -0.13152 -0.10442 -0.12348 D8 3.03324 0.00444 0.11914 0.01713 0.13559 -3.11435 D9 -3.11146 -0.00203 -0.01410 -0.20072 -0.21413 2.95760 D10 -0.05915 0.00269 0.07800 -0.05208 0.02587 -0.03328 D11 -1.06154 0.00042 0.00479 0.00826 0.01305 -1.04849 D12 1.00017 -0.00018 0.00532 -0.00510 0.00028 1.00044 D13 3.12843 -0.00084 -0.00155 0.00585 0.00441 3.13283 D14 3.07862 0.00149 0.01458 -0.00238 0.01211 3.09073 D15 -1.14286 0.00089 0.01511 -0.01574 -0.00066 -1.14352 D16 0.98540 0.00024 0.00824 -0.00479 0.00347 0.98887 D17 1.06959 0.00036 0.00631 0.01287 0.01912 1.08870 D18 3.13129 -0.00024 0.00685 -0.00049 0.00635 3.13764 D19 -1.02363 -0.00090 -0.00002 0.01046 0.01048 -1.01316 D20 1.19331 -0.00052 0.04254 -0.08669 -0.04421 1.14910 D21 -1.98858 0.00022 0.09144 -0.07254 0.01906 -1.96952 D22 -0.90227 -0.00039 0.03567 -0.07874 -0.04322 -0.94549 D23 2.19902 0.00035 0.08457 -0.06459 0.02006 2.21908 D24 -2.97523 -0.00035 0.03768 -0.07320 -0.03565 -3.01088 D25 0.12606 0.00039 0.08658 -0.05905 0.02763 0.15369 D26 2.93967 0.00991 0.15680 0.11737 0.27420 -3.06931 D27 0.11076 -0.00632 -0.12533 0.01779 -0.10723 0.00353 D28 -0.24433 0.01077 0.20807 0.13264 0.34041 0.09608 D29 -3.07323 -0.00545 -0.07406 0.03306 -0.04103 -3.11426 Item Value Threshold Converged? Maximum Force 0.021444 0.000450 NO RMS Force 0.003782 0.000300 NO Maximum Displacement 0.367767 0.001800 NO RMS Displacement 0.073886 0.001200 NO Predicted change in Energy=-1.694558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450222 1.751675 -1.473187 2 1 0 -0.610800 1.920855 -1.433442 3 6 0 0.859443 0.332271 -1.120483 4 1 0 0.427876 0.069529 -0.159397 5 1 0 0.405536 -0.335863 -1.848748 6 6 0 2.378265 0.040997 -1.047969 7 1 0 2.817765 0.249324 -2.017993 8 1 0 2.838618 0.706469 -0.326342 9 6 0 2.644592 -1.401193 -0.676897 10 1 0 2.336127 -2.136740 -1.398380 11 6 0 3.200312 -1.792573 0.472652 12 1 0 3.431036 -2.823621 0.667590 13 1 0 3.497311 -1.087960 1.225708 14 6 0 1.231760 2.765005 -1.875786 15 1 0 0.819601 3.680097 -2.257746 16 1 0 2.293569 2.661562 -1.963290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075161 0.000000 3 C 1.518740 2.187043 0.000000 4 H 2.134516 2.475772 1.085804 0.000000 5 H 2.121523 2.509620 1.087568 1.737455 0.000000 6 C 2.612389 3.552037 1.548198 2.143453 2.162158 7 H 2.856419 3.858857 2.155790 3.032866 2.487959 8 H 2.848183 3.820850 2.165137 2.499048 3.053534 9 C 3.922998 4.712318 2.527533 2.710104 2.742543 10 H 4.322268 5.014946 2.890300 3.169247 2.678278 11 C 4.889885 5.652195 3.540156 3.399015 3.914291 12 H 5.865280 6.577297 4.446341 4.251258 4.655594 13 H 4.963094 5.744616 3.805261 3.560860 4.424591 14 C 1.341538 2.074437 2.574354 3.295119 3.209168 15 H 2.114423 2.412563 3.535943 4.194368 4.057914 16 H 2.113296 3.043804 2.862279 3.667898 3.544340 6 7 8 9 10 6 C 0.000000 7 H 1.085130 0.000000 8 H 1.084217 1.752456 0.000000 9 C 1.512791 2.133714 2.145408 0.000000 10 H 2.206150 2.511811 3.079870 1.075508 0.000000 11 C 2.519926 3.243300 2.648475 1.335464 2.089504 12 H 3.501072 4.126918 3.714888 2.109370 2.436979 13 H 2.774241 3.573752 2.462256 2.108352 3.055180 14 C 3.069197 2.977295 3.036501 4.559675 5.047241 15 H 4.139570 3.977480 4.080345 5.625761 6.072393 16 H 2.777112 2.469143 2.607503 4.275980 4.831629 11 12 13 14 15 11 C 0.000000 12 H 1.074382 0.000000 13 H 1.073211 1.824392 0.000000 14 C 5.491982 6.522140 5.440341 0.000000 15 H 6.563000 7.594441 6.483745 1.073854 0.000000 16 H 5.157065 6.188910 5.067309 1.070418 1.815681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994744 0.471652 -0.215735 2 1 0 -2.597324 1.318714 -0.490242 3 6 0 -0.524741 0.800580 -0.022167 4 1 0 -0.157272 1.307743 -0.909140 5 1 0 -0.448517 1.519155 0.790634 6 6 0 0.424736 -0.387907 0.265776 7 1 0 0.101988 -0.875728 1.179763 8 1 0 0.351189 -1.110854 -0.538875 9 6 0 1.855463 0.077163 0.424738 10 1 0 2.054780 0.701036 1.277834 11 6 0 2.841800 -0.217232 -0.426105 12 1 0 3.857382 0.079787 -0.239908 13 1 0 2.673967 -0.816034 -1.300775 14 6 0 -2.614082 -0.703389 -0.027525 15 1 0 -3.684736 -0.785985 -0.033913 16 1 0 -2.082051 -1.583039 0.270725 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6121808 1.4962998 1.4195719 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6078402689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997148 0.075461 -0.000273 -0.000955 Ang= 8.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006411 0.000435 -0.000485 Ang= 0.74 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.687665753 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0025 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 0.016853433 0.021809136 -0.011353707 2 1 -0.001527442 -0.000622932 -0.000709393 3 6 0.001102392 0.001270303 0.005934487 4 1 -0.001174992 0.000564053 0.000309869 5 1 -0.000172940 0.000359579 -0.000628261 6 6 -0.003035304 0.003377350 -0.001464555 7 1 0.001234739 -0.000205468 -0.000354655 8 1 -0.000101703 -0.000847689 0.000265331 9 6 0.007864068 -0.003863825 0.022362259 10 1 0.001944997 -0.000478629 -0.001184039 11 6 -0.005185508 0.005921617 -0.023494404 12 1 -0.004364037 0.000169069 0.001099419 13 1 0.000485543 0.001050624 -0.000101218 14 6 -0.015136799 -0.030193283 0.000076653 15 1 -0.001414593 0.001619851 0.007797797 16 1 0.002628147 0.000070243 0.001444415 ------------------------------------------------------------------- Cartesian Forces: Max 0.030193283 RMS 0.008404467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032437720 RMS 0.005522914 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 11 9 DE= 2.15D-03 DEPred=-1.69D-03 R=-1.27D+00 Trust test=-1.27D+00 RLast= 5.89D-01 DXMaxT set to 3.00D-01 ITU= -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72245. Iteration 1 RMS(Cart)= 0.08628218 RMS(Int)= 0.00528137 Iteration 2 RMS(Cart)= 0.00594431 RMS(Int)= 0.00008669 Iteration 3 RMS(Cart)= 0.00004779 RMS(Int)= 0.00007637 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 0.00138 0.00234 0.00000 0.00234 2.03410 R2 2.87000 -0.00658 -0.00676 0.00000 -0.00676 2.86324 R3 2.53514 -0.03244 -0.04364 0.00000 -0.04364 2.49150 R4 2.05187 0.00060 -0.00195 0.00000 -0.00195 2.04992 R5 2.05521 0.00027 0.00045 0.00000 0.00045 2.05565 R6 2.92567 -0.00223 -0.00297 0.00000 -0.00297 2.92270 R7 2.05060 0.00078 -0.00124 0.00000 -0.00124 2.04936 R8 2.04887 -0.00039 -0.00125 0.00000 -0.00125 2.04763 R9 2.85876 -0.00286 -0.00761 0.00000 -0.00761 2.85115 R10 2.03242 0.00056 0.00245 0.00000 0.00245 2.03486 R11 2.52366 -0.02523 -0.03591 0.00000 -0.03591 2.48775 R12 2.03029 -0.00090 -0.00224 0.00000 -0.00224 2.02805 R13 2.02807 0.00075 0.00319 0.00000 0.00319 2.03127 R14 2.02929 -0.00085 -0.00090 0.00000 -0.00090 2.02839 R15 2.02280 0.00248 0.00385 0.00000 0.00385 2.02664 A1 1.98710 0.00308 0.00912 0.00000 0.00919 1.99629 A2 2.05686 0.00412 0.01679 0.00000 0.01686 2.07372 A3 2.23784 -0.00714 -0.02492 0.00000 -0.02485 2.21299 A4 1.90140 0.00183 0.00105 0.00000 0.00104 1.90244 A5 1.88198 0.00201 0.01516 0.00000 0.01520 1.89718 A6 2.03873 -0.00807 -0.03157 0.00000 -0.03156 2.00717 A7 1.85269 -0.00094 0.00554 0.00000 0.00557 1.85826 A8 1.87857 0.00353 0.01307 0.00000 0.01310 1.89167 A9 1.90204 0.00215 -0.00055 0.00000 -0.00056 1.90149 A10 1.89584 0.00121 0.01291 0.00000 0.01290 1.90874 A11 1.90947 0.00053 -0.00155 0.00000 -0.00153 1.90795 A12 1.94288 -0.00137 -0.01381 0.00000 -0.01381 1.92907 A13 1.88091 -0.00020 0.00262 0.00000 0.00263 1.88354 A14 1.90815 -0.00016 0.00029 0.00000 0.00027 1.90842 A15 1.92530 0.00004 0.00016 0.00000 0.00018 1.92548 A16 2.02300 0.00004 -0.00591 0.00000 -0.00591 2.01709 A17 2.16976 0.00041 0.00215 0.00000 0.00215 2.17191 A18 2.09020 -0.00045 0.00371 0.00000 0.00371 2.09390 A19 2.12562 -0.00018 0.00067 0.00000 0.00067 2.12629 A20 2.12557 -0.00052 0.00413 0.00000 0.00414 2.12970 A21 2.03010 0.00088 -0.00500 0.00000 -0.00499 2.02510 A22 2.12565 -0.00193 -0.01094 0.00000 -0.01060 2.11506 A23 2.12871 0.00124 0.01708 0.00000 0.01743 2.14615 A24 2.01972 0.00165 0.00004 0.00000 0.00039 2.02011 D1 -0.92858 0.00046 0.14195 0.00000 0.14196 -0.78662 D2 1.07492 0.00135 0.15724 0.00000 0.15723 1.23215 D3 -3.06069 0.00009 0.14620 0.00000 0.14625 -2.91444 D4 2.27151 -0.00112 0.10463 0.00000 0.10460 2.37612 D5 -2.00818 -0.00022 0.11992 0.00000 0.11987 -1.88830 D6 0.13940 -0.00148 0.10888 0.00000 0.10890 0.24830 D7 -0.12348 0.00588 0.10218 0.00000 0.10219 -0.02129 D8 -3.11435 -0.00212 0.01988 0.00000 0.01991 -3.09445 D9 2.95760 0.00746 0.14076 0.00000 0.14073 3.09832 D10 -0.03328 -0.00055 0.05845 0.00000 0.05844 0.02517 D11 -1.04849 0.00013 -0.00469 0.00000 -0.00466 -1.05315 D12 1.00044 0.00088 0.00506 0.00000 0.00509 1.00554 D13 3.13283 0.00039 -0.00472 0.00000 -0.00470 3.12813 D14 3.09073 0.00054 0.00567 0.00000 0.00567 3.09640 D15 -1.14352 0.00129 0.01543 0.00000 0.01542 -1.12810 D16 0.98887 0.00080 0.00564 0.00000 0.00562 0.99449 D17 1.08870 -0.00131 -0.00757 0.00000 -0.00757 1.08113 D18 3.13764 -0.00056 0.00219 0.00000 0.00218 3.13982 D19 -1.01316 -0.00105 -0.00759 0.00000 -0.00762 -1.02077 D20 1.14910 0.00014 0.07402 0.00000 0.07402 1.22312 D21 -1.96952 0.00012 0.07666 0.00000 0.07666 -1.89285 D22 -0.94549 -0.00040 0.06650 0.00000 0.06650 -0.87899 D23 2.21908 -0.00042 0.06915 0.00000 0.06915 2.28823 D24 -3.01088 -0.00008 0.06302 0.00000 0.06301 -2.94786 D25 0.15369 -0.00010 0.06567 0.00000 0.06566 0.21935 D26 -3.06931 -0.00374 -0.04303 0.00000 -0.04303 -3.11234 D27 0.00353 -0.00048 -0.04648 0.00000 -0.04648 -0.04295 D28 0.09608 -0.00377 -0.04015 0.00000 -0.04015 0.05593 D29 -3.11426 -0.00051 -0.04360 0.00000 -0.04360 3.12532 Item Value Threshold Converged? Maximum Force 0.032438 0.000450 NO RMS Force 0.005523 0.000300 NO Maximum Displacement 0.359231 0.001800 NO RMS Displacement 0.086735 0.001200 NO Predicted change in Energy=-3.127804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458364 1.740627 -1.446592 2 1 0 -0.582855 1.956840 -1.279994 3 6 0 0.862265 0.318014 -1.116817 4 1 0 0.425348 0.038647 -0.164036 5 1 0 0.431355 -0.348280 -1.860921 6 6 0 2.387424 0.071437 -1.045101 7 1 0 2.834577 0.302555 -2.005688 8 1 0 2.823251 0.733721 -0.306500 9 6 0 2.674784 -1.367317 -0.693280 10 1 0 2.445290 -2.087975 -1.459760 11 6 0 3.146188 -1.769947 0.468074 12 1 0 3.360423 -2.803033 0.664511 13 1 0 3.400130 -1.078425 1.250839 14 6 0 1.236713 2.692262 -1.922891 15 1 0 0.845287 3.662658 -2.162167 16 1 0 2.272689 2.538051 -2.153387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076401 0.000000 3 C 1.515162 2.191061 0.000000 4 H 2.131378 2.437477 1.084773 0.000000 5 H 2.129772 2.584507 1.087806 1.740450 0.000000 6 C 2.582376 3.525972 1.546627 2.151068 2.160540 7 H 2.833201 3.865506 2.163411 3.043964 2.493997 8 H 2.811825 3.747702 2.162150 2.500673 3.050921 9 C 3.890927 4.691105 2.510966 2.704958 2.726682 10 H 4.313495 5.055938 2.900407 3.206492 2.691357 11 C 4.818139 5.554317 3.476746 3.327694 3.849113 12 H 5.789952 6.479733 4.376626 4.168490 4.580727 13 H 4.886428 5.610893 3.741202 3.478370 4.362315 14 C 1.318445 2.065185 2.535157 3.285354 3.146003 15 H 2.087094 2.393248 3.504239 4.159606 4.043477 16 H 2.104096 3.042163 2.827073 3.690150 3.436124 6 7 8 9 10 6 C 0.000000 7 H 1.084476 0.000000 8 H 1.083558 1.753075 0.000000 9 C 1.508763 2.129888 2.141496 0.000000 10 H 2.199625 2.482783 3.071617 1.076804 0.000000 11 C 2.501222 3.242200 2.640569 1.316463 2.075800 12 H 3.483113 4.129304 3.706757 2.091644 2.421013 13 H 2.760271 3.582167 2.458041 2.095038 3.046023 14 C 2.993890 2.875887 2.994279 4.478859 4.952354 15 H 4.064836 3.907948 3.991806 5.550256 6.010255 16 H 2.706593 2.309757 2.640022 4.188734 4.680921 11 12 13 14 15 11 C 0.000000 12 H 1.073197 0.000000 13 H 1.074900 1.821985 0.000000 14 C 5.410556 6.434521 5.382473 0.000000 15 H 6.459528 7.491407 6.376025 1.073376 0.000000 16 H 5.117998 6.136032 5.093013 1.072454 1.817222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971203 0.492325 -0.197244 2 1 0 -2.555797 1.338088 -0.515954 3 6 0 -0.510446 0.802587 0.058960 4 1 0 -0.131103 1.412648 -0.753848 5 1 0 -0.435203 1.407655 0.959822 6 6 0 0.404467 -0.435501 0.207717 7 1 0 0.066146 -1.033893 1.046498 8 1 0 0.332688 -1.043708 -0.686168 9 6 0 1.833868 -0.012202 0.440091 10 1 0 2.036010 0.435865 1.398153 11 6 0 2.799667 -0.133168 -0.446291 12 1 0 3.809016 0.158044 -0.226831 13 1 0 2.638230 -0.588290 -1.406610 14 6 0 -2.569065 -0.673160 -0.047239 15 1 0 -3.623017 -0.783228 -0.218134 16 1 0 -2.060705 -1.548467 0.307112 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6392907 1.5368641 1.4617927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3642773896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.022710 -0.000077 -0.000312 Ang= 2.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998607 -0.052758 0.000200 0.000643 Ang= -6.05 deg. Keep R1 ints in memory in canonical form, NReq=4722763. 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(RHF) = -231.690201272 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0018 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 0.001514378 0.000936758 -0.001207858 2 1 -0.000135515 0.000292374 0.000339055 3 6 0.001383918 0.001140471 -0.000257137 4 1 0.000062825 0.000288237 0.000567880 5 1 -0.000643175 0.000066024 -0.000016641 6 6 -0.002148618 0.000240583 0.000053835 7 1 0.000245812 0.000118798 -0.000454900 8 1 -0.000075948 -0.000137585 0.000233594 9 6 -0.000473375 0.000278891 0.001449035 10 1 0.000463030 -0.000278131 0.000266775 11 6 0.005599017 -0.000308082 -0.002352711 12 1 -0.002688946 -0.000688475 0.000913133 13 1 -0.001364869 0.000280585 -0.000079836 14 6 -0.002639859 -0.003049712 -0.003699302 15 1 0.000064520 0.000566326 0.001711292 16 1 0.000836804 0.000252937 0.002533785 ------------------------------------------------------------------- Cartesian Forces: Max 0.005599017 RMS 0.001476330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002833421 RMS 0.000845751 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 11 9 12 ITU= 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00237 0.00240 0.00245 0.00340 Eigenvalues --- 0.02211 0.03123 0.03648 0.03975 0.04232 Eigenvalues --- 0.05115 0.05266 0.05382 0.08878 0.09562 Eigenvalues --- 0.12480 0.13045 0.14181 0.15916 0.15992 Eigenvalues --- 0.16030 0.16058 0.16486 0.21040 0.21642 Eigenvalues --- 0.21748 0.23344 0.27890 0.28376 0.28751 Eigenvalues --- 0.31156 0.36959 0.37033 0.37155 0.37198 Eigenvalues --- 0.37223 0.37230 0.37232 0.37234 0.37253 Eigenvalues --- 0.37573 0.69329 RFO step: Lambda=-1.33873203D-03 EMin= 1.49803330D-03 Quartic linear search produced a step of 0.00111. Iteration 1 RMS(Cart)= 0.10333814 RMS(Int)= 0.00587677 Iteration 2 RMS(Cart)= 0.00844268 RMS(Int)= 0.00068456 Iteration 3 RMS(Cart)= 0.00003557 RMS(Int)= 0.00068401 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03410 0.00024 0.00000 -0.00040 -0.00040 2.03370 R2 2.86324 -0.00077 0.00000 -0.00297 -0.00297 2.86027 R3 2.49150 -0.00283 0.00002 0.00098 0.00100 2.49250 R4 2.04992 0.00040 0.00000 0.00189 0.00189 2.05181 R5 2.05565 0.00023 0.00000 0.00038 0.00038 2.05603 R6 2.92270 -0.00036 0.00000 -0.00090 -0.00089 2.92181 R7 2.04936 0.00053 0.00000 0.00230 0.00230 2.05166 R8 2.04763 0.00004 0.00000 0.00036 0.00036 2.04799 R9 2.85115 0.00102 0.00000 0.00585 0.00585 2.85700 R10 2.03486 -0.00010 0.00000 -0.00175 -0.00175 2.03311 R11 2.48775 -0.00057 0.00002 0.01590 0.01592 2.50367 R12 2.02805 0.00029 0.00000 0.00194 0.00195 2.02999 R13 2.03127 -0.00020 0.00000 -0.00188 -0.00188 2.02938 R14 2.02839 0.00011 0.00000 0.00009 0.00009 2.02848 R15 2.02664 0.00023 0.00000 -0.00062 -0.00062 2.02602 A1 1.99629 0.00036 0.00000 -0.00125 -0.00135 1.99494 A2 2.07372 0.00008 -0.00001 -0.00422 -0.00433 2.06939 A3 2.21299 -0.00043 0.00001 0.00595 0.00586 2.21885 A4 1.90244 -0.00021 0.00000 -0.00290 -0.00293 1.89952 A5 1.89718 -0.00031 -0.00001 -0.00816 -0.00817 1.88901 A6 2.00717 0.00021 0.00001 0.01057 0.01058 2.01775 A7 1.85826 0.00006 0.00000 -0.00095 -0.00097 1.85728 A8 1.89167 0.00014 -0.00001 0.00043 0.00042 1.89209 A9 1.90149 0.00010 0.00000 0.00025 0.00027 1.90176 A10 1.90874 -0.00052 -0.00001 -0.00721 -0.00722 1.90152 A11 1.90795 -0.00017 0.00000 0.00070 0.00070 1.90865 A12 1.92907 0.00127 0.00001 0.00971 0.00972 1.93879 A13 1.88354 0.00024 0.00000 0.00005 0.00005 1.88359 A14 1.90842 -0.00035 0.00000 0.00061 0.00063 1.90904 A15 1.92548 -0.00050 0.00000 -0.00416 -0.00418 1.92130 A16 2.01709 0.00006 0.00000 0.00224 0.00223 2.01932 A17 2.17191 0.00088 0.00000 -0.00001 -0.00003 2.17188 A18 2.09390 -0.00094 0.00000 -0.00244 -0.00245 2.09145 A19 2.12629 0.00034 0.00000 0.00173 0.00136 2.12765 A20 2.12970 -0.00071 0.00000 -0.00346 -0.00383 2.12587 A21 2.02510 0.00058 0.00000 0.00478 0.00441 2.02951 A22 2.11506 0.00000 0.00001 0.00713 0.00390 2.11896 A23 2.14615 -0.00034 -0.00001 -0.00778 -0.01102 2.13513 A24 2.02011 0.00054 0.00000 0.00916 0.00592 2.02603 D1 -0.78662 -0.00008 -0.00006 -0.15187 -0.15193 -0.93855 D2 1.23215 -0.00030 -0.00007 -0.15901 -0.15905 1.07310 D3 -2.91444 -0.00025 -0.00006 -0.15758 -0.15764 -3.07208 D4 2.37612 -0.00063 -0.00004 -0.17867 -0.17873 2.19738 D5 -1.88830 -0.00085 -0.00005 -0.18581 -0.18585 -2.07415 D6 0.24830 -0.00080 -0.00005 -0.18437 -0.18444 0.06386 D7 -0.02129 0.00124 -0.00004 0.10132 0.10118 0.07989 D8 -3.09445 -0.00251 -0.00001 -0.05469 -0.05457 3.13417 D9 3.09832 0.00182 -0.00006 0.12922 0.12903 -3.05583 D10 0.02517 -0.00194 -0.00003 -0.02679 -0.02672 -0.00155 D11 -1.05315 0.00013 0.00000 0.01122 0.01121 -1.04194 D12 1.00554 0.00001 0.00000 0.00749 0.00748 1.01302 D13 3.12813 0.00009 0.00000 0.00899 0.00901 3.13714 D14 3.09640 0.00014 0.00000 0.00739 0.00737 3.10377 D15 -1.12810 0.00003 -0.00001 0.00366 0.00365 -1.12446 D16 0.99449 0.00011 0.00000 0.00517 0.00517 0.99966 D17 1.08113 -0.00006 0.00000 0.00816 0.00816 1.08929 D18 3.13982 -0.00017 0.00000 0.00443 0.00443 -3.13894 D19 -1.02077 -0.00009 0.00000 0.00593 0.00595 -1.01482 D20 1.22312 -0.00040 -0.00003 -0.08105 -0.08107 1.14204 D21 -1.89285 -0.00029 -0.00003 -0.07157 -0.07159 -1.96444 D22 -0.87899 -0.00033 -0.00003 -0.07859 -0.07863 -0.95762 D23 2.28823 -0.00023 -0.00003 -0.06912 -0.06915 2.21908 D24 -2.94786 -0.00011 -0.00003 -0.07653 -0.07657 -3.02443 D25 0.21935 0.00000 -0.00003 -0.06705 -0.06708 0.15227 D26 -3.11234 -0.00253 0.00002 -0.01162 -0.01160 -3.12394 D27 -0.04295 0.00099 0.00002 0.04118 0.04121 -0.00174 D28 0.05593 -0.00244 0.00002 -0.00182 -0.00181 0.05412 D29 3.12532 0.00108 0.00002 0.05099 0.05100 -3.10686 Item Value Threshold Converged? Maximum Force 0.002833 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.433525 0.001800 NO RMS Displacement 0.102760 0.001200 NO Predicted change in Energy=-8.374162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447428 1.725305 -1.523262 2 1 0 -0.612087 1.911121 -1.490411 3 6 0 0.845126 0.316980 -1.136720 4 1 0 0.419213 0.086725 -0.164875 5 1 0 0.387950 -0.372044 -1.843821 6 6 0 2.365885 0.043622 -1.080515 7 1 0 2.794802 0.234406 -2.059475 8 1 0 2.827552 0.725123 -0.375582 9 6 0 2.646914 -1.386815 -0.679777 10 1 0 2.325876 -2.138865 -1.378967 11 6 0 3.211431 -1.747620 0.463230 12 1 0 3.406964 -2.777070 0.699790 13 1 0 3.514970 -1.025052 1.197416 14 6 0 1.249856 2.710395 -1.877389 15 1 0 0.874719 3.699530 -2.059375 16 1 0 2.314634 2.594093 -1.923976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076188 0.000000 3 C 1.513590 2.188573 0.000000 4 H 2.128604 2.479727 1.085773 0.000000 5 H 2.122539 2.517502 1.088006 1.740777 0.000000 6 C 2.589316 3.538911 1.546154 2.151694 2.160473 7 H 2.832042 3.839544 2.158594 3.042160 2.491430 8 H 2.825335 3.805332 2.162388 2.500409 3.051419 9 C 3.903139 4.706867 2.521538 2.720128 2.736362 10 H 4.298976 5.004641 2.877929 3.172165 2.663325 11 C 4.862825 5.641134 3.524459 3.399385 3.897016 12 H 5.828567 6.552015 4.416892 4.227958 4.622613 13 H 4.937243 5.733945 3.791742 3.560281 4.410646 14 C 1.318976 2.062867 2.537879 3.241344 3.200850 15 H 2.089871 2.394310 3.506253 4.104751 4.106231 16 H 2.098052 3.036466 2.822139 3.601937 3.537868 6 7 8 9 10 6 C 0.000000 7 H 1.085694 0.000000 8 H 1.083748 1.754243 0.000000 9 C 1.511859 2.133963 2.141366 0.000000 10 H 2.203162 2.513046 3.075856 1.075877 0.000000 11 C 2.511303 3.235127 2.639210 1.324887 2.081099 12 H 3.494229 4.130046 3.709111 2.100879 2.428434 13 H 2.766122 3.565420 2.451527 2.099583 3.048324 14 C 2.998701 2.924129 2.947176 4.491456 4.992150 15 H 4.067851 3.961540 3.936472 5.560115 6.054393 16 H 2.686811 2.411854 2.480656 4.184026 4.764247 11 12 13 14 15 11 C 0.000000 12 H 1.074226 0.000000 13 H 1.073904 1.824518 0.000000 14 C 5.403718 6.434846 5.342165 0.000000 15 H 6.441677 7.481418 6.316589 1.073423 0.000000 16 H 5.035223 6.076737 4.927688 1.072124 1.820352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994309 0.463887 -0.196309 2 1 0 -2.617581 1.286932 -0.500132 3 6 0 -0.529297 0.813848 -0.047235 4 1 0 -0.182622 1.271226 -0.968931 5 1 0 -0.437776 1.573454 0.726315 6 6 0 0.408428 -0.366979 0.294687 7 1 0 0.092535 -0.807014 1.235597 8 1 0 0.324269 -1.126647 -0.473644 9 6 0 1.843193 0.094627 0.413380 10 1 0 2.050973 0.767736 1.226560 11 6 0 2.811199 -0.244451 -0.425259 12 1 0 3.821768 0.094976 -0.292969 13 1 0 2.632096 -0.888618 -1.265641 14 6 0 -2.555391 -0.713789 -0.001466 15 1 0 -3.595493 -0.879099 -0.209068 16 1 0 -1.991097 -1.575796 0.295122 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4645129 1.5321502 1.4490045 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9481640532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997565 0.069685 -0.000896 -0.002549 Ang= 8.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.690329082 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0020 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 0.001783518 0.003076422 -0.001343098 2 1 -0.000579365 -0.000133931 0.001121579 3 6 0.000256321 -0.001677938 -0.002674208 4 1 -0.000337684 0.000697827 0.000298728 5 1 -0.000019059 -0.000716541 0.000431425 6 6 -0.001555130 0.000716019 -0.000217085 7 1 0.000352186 0.000041024 0.000013743 8 1 0.000280354 -0.000393658 0.000187718 9 6 0.002693588 -0.000985955 0.011165885 10 1 0.001662349 -0.000475150 -0.001014172 11 6 -0.003243267 0.001959435 -0.010617621 12 1 -0.001998584 0.000421218 0.000280173 13 1 0.000953864 0.000593225 -0.000397927 14 6 -0.000213305 -0.002156291 0.007997036 15 1 -0.000721895 -0.001256450 -0.004264945 16 1 0.000686110 0.000290744 -0.000967233 ------------------------------------------------------------------- Cartesian Forces: Max 0.011165885 RMS 0.002853978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011898559 RMS 0.001787774 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.28D-04 DEPred=-8.37D-04 R= 1.53D-01 Trust test= 1.53D-01 RLast= 4.93D-01 DXMaxT set to 3.00D-01 ITU= 0 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00238 0.00240 0.00244 0.01367 Eigenvalues --- 0.02206 0.03159 0.03934 0.04147 0.04579 Eigenvalues --- 0.05170 0.05197 0.05373 0.08934 0.09646 Eigenvalues --- 0.12537 0.13085 0.13881 0.15659 0.15935 Eigenvalues --- 0.16024 0.16128 0.16296 0.19448 0.21203 Eigenvalues --- 0.21715 0.22711 0.27723 0.28002 0.28430 Eigenvalues --- 0.33052 0.36326 0.37028 0.37103 0.37207 Eigenvalues --- 0.37213 0.37228 0.37230 0.37234 0.37243 Eigenvalues --- 0.37500 0.47600 RFO step: Lambda=-1.49185332D-03 EMin= 1.15602834D-03 Quartic linear search produced a step of -0.44488. Iteration 1 RMS(Cart)= 0.08442505 RMS(Int)= 0.00458651 Iteration 2 RMS(Cart)= 0.00530242 RMS(Int)= 0.00017700 Iteration 3 RMS(Cart)= 0.00002389 RMS(Int)= 0.00017611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03370 0.00058 0.00018 0.00550 0.00568 2.03938 R2 2.86027 -0.00107 0.00132 -0.01429 -0.01297 2.84730 R3 2.49250 -0.00323 -0.00045 -0.05188 -0.05233 2.44017 R4 2.05181 0.00025 -0.00084 0.00282 0.00198 2.05379 R5 2.05603 0.00018 -0.00017 0.00327 0.00310 2.05913 R6 2.92181 -0.00119 0.00040 -0.00721 -0.00681 2.91500 R7 2.05166 0.00013 -0.00102 0.00491 0.00388 2.05555 R8 2.04799 -0.00001 -0.00016 0.00007 -0.00009 2.04789 R9 2.85700 -0.00157 -0.00260 0.00761 0.00501 2.86201 R10 2.03311 0.00050 0.00078 0.00178 0.00256 2.03567 R11 2.50367 -0.01190 -0.00708 -0.01639 -0.02347 2.48020 R12 2.02999 -0.00071 -0.00087 0.00280 0.00193 2.03193 R13 2.02938 0.00040 0.00084 0.00261 0.00345 2.03283 R14 2.02848 -0.00018 -0.00004 0.00058 0.00054 2.02901 R15 2.02602 0.00069 0.00028 0.00661 0.00689 2.03291 A1 1.99494 0.00027 0.00060 0.01085 0.01134 2.00628 A2 2.06939 0.00137 0.00193 0.01144 0.01326 2.08265 A3 2.21885 -0.00163 -0.00261 -0.02250 -0.02522 2.19363 A4 1.89952 0.00009 0.00130 -0.00693 -0.00550 1.89402 A5 1.88901 0.00139 0.00364 0.00527 0.00885 1.89786 A6 2.01775 -0.00249 -0.00471 -0.02378 -0.02851 1.98925 A7 1.85728 -0.00037 0.00043 0.00607 0.00642 1.86371 A8 1.89209 0.00122 -0.00019 0.01987 0.01956 1.91165 A9 1.90176 0.00030 -0.00012 0.00168 0.00147 1.90323 A10 1.90152 0.00035 0.00321 -0.00109 0.00212 1.90364 A11 1.90865 0.00059 -0.00031 0.00192 0.00159 1.91024 A12 1.93879 -0.00079 -0.00432 0.00308 -0.00125 1.93754 A13 1.88359 -0.00017 -0.00002 0.00264 0.00262 1.88621 A14 1.90904 0.00011 -0.00028 0.00347 0.00319 1.91223 A15 1.92130 -0.00007 0.00186 -0.00995 -0.00808 1.91322 A16 2.01932 0.00004 -0.00099 -0.00306 -0.00423 2.01509 A17 2.17188 0.00044 0.00001 0.01817 0.01800 2.18989 A18 2.09145 -0.00047 0.00109 -0.01416 -0.01324 2.07821 A19 2.12765 -0.00031 -0.00060 0.01478 0.01428 2.14193 A20 2.12587 -0.00021 0.00170 -0.01007 -0.00827 2.11761 A21 2.02951 0.00053 -0.00196 -0.00466 -0.00652 2.02299 A22 2.11896 -0.00053 -0.00174 -0.01208 -0.01305 2.10591 A23 2.13513 0.00105 0.00490 0.00843 0.01410 2.14923 A24 2.02603 -0.00020 -0.00263 0.00377 0.00190 2.02794 D1 -0.93855 -0.00051 0.06759 -0.16232 -0.09466 -1.03321 D2 1.07310 -0.00016 0.07076 -0.15599 -0.08526 0.98784 D3 -3.07208 -0.00042 0.07013 -0.16624 -0.09621 3.11490 D4 2.19738 -0.00014 0.07952 -0.20714 -0.12751 2.06987 D5 -2.07415 0.00021 0.08268 -0.20081 -0.11812 -2.19227 D6 0.06386 -0.00005 0.08205 -0.21106 -0.12907 -0.06521 D7 0.07989 -0.00371 -0.04501 -0.06246 -0.10750 -0.02761 D8 3.13417 0.00088 0.02428 -0.06072 -0.03648 3.09770 D9 -3.05583 -0.00409 -0.05740 -0.01594 -0.07331 -3.12914 D10 -0.00155 0.00049 0.01189 -0.01420 -0.00229 -0.00384 D11 -1.04194 -0.00039 -0.00499 0.02141 0.01634 -1.02559 D12 1.01302 -0.00005 -0.00333 0.02506 0.02166 1.03467 D13 3.13714 -0.00026 -0.00401 0.01588 0.01178 -3.13426 D14 3.10377 0.00029 -0.00328 0.03164 0.02845 3.13223 D15 -1.12446 0.00063 -0.00162 0.03529 0.03376 -1.09069 D16 0.99966 0.00042 -0.00230 0.02611 0.02389 1.02355 D17 1.08929 -0.00009 -0.00363 0.01285 0.00921 1.09850 D18 -3.13894 0.00025 -0.00197 0.01650 0.01453 -3.12442 D19 -1.01482 0.00004 -0.00265 0.00732 0.00465 -1.01017 D20 1.14204 0.00008 0.03607 -0.04969 -0.01359 1.12846 D21 -1.96444 -0.00035 0.03185 -0.08112 -0.04933 -2.01377 D22 -0.95762 0.00007 0.03498 -0.05255 -0.01752 -0.97514 D23 2.21908 -0.00036 0.03076 -0.08398 -0.05326 2.16582 D24 -3.02443 0.00025 0.03406 -0.05193 -0.01781 -3.04224 D25 0.15227 -0.00018 0.02984 -0.08336 -0.05355 0.09872 D26 -3.12394 -0.00140 0.00516 -0.09244 -0.08734 3.07191 D27 -0.00174 -0.00069 -0.01834 -0.09011 -0.10851 -0.11025 D28 0.05412 -0.00186 0.00081 -0.12533 -0.12446 -0.07033 D29 -3.10686 -0.00115 -0.02269 -0.12300 -0.14563 3.03069 Item Value Threshold Converged? Maximum Force 0.011899 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.397898 0.001800 NO RMS Displacement 0.084384 0.001200 NO Predicted change in Energy=-1.205846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444698 1.712745 -1.561447 2 1 0 -0.615454 1.903452 -1.627533 3 6 0 0.813841 0.314260 -1.139317 4 1 0 0.379654 0.122871 -0.161551 5 1 0 0.355849 -0.392493 -1.830747 6 6 0 2.333679 0.055532 -1.088242 7 1 0 2.758864 0.239971 -2.072315 8 1 0 2.793580 0.743899 -0.388925 9 6 0 2.628179 -1.369244 -0.667496 10 1 0 2.295328 -2.132157 -1.351307 11 6 0 3.241597 -1.725991 0.436597 12 1 0 3.372844 -2.754216 0.722412 13 1 0 3.677974 -0.995745 1.095010 14 6 0 1.275889 2.671811 -1.799628 15 1 0 0.922280 3.644392 -2.085803 16 1 0 2.342430 2.560748 -1.713417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079194 0.000000 3 C 1.506726 2.192435 0.000000 4 H 2.119349 2.511935 1.086819 0.000000 5 H 2.124251 2.501218 1.089647 1.747107 0.000000 6 C 2.557055 3.521794 1.542549 2.163678 2.159595 7 H 2.790236 3.788275 2.158499 3.053746 2.496566 8 H 2.798342 3.807917 2.160335 2.502881 3.051683 9 C 3.881417 4.706737 2.519647 2.745587 2.733254 10 H 4.272267 4.983483 2.867874 3.189119 2.649127 11 C 4.862070 5.684218 3.541204 3.459304 3.904690 12 H 5.808941 6.566783 4.407956 4.244785 4.604195 13 H 4.984652 5.852445 3.861553 3.702588 4.467715 14 C 1.291285 2.048700 2.491495 3.159688 3.199593 15 H 2.057740 2.367596 3.463723 4.049482 4.084401 16 H 2.084129 3.031253 2.777209 3.493426 3.561166 6 7 8 9 10 6 C 0.000000 7 H 1.087749 0.000000 8 H 1.083699 1.757541 0.000000 9 C 1.514511 2.140132 2.137834 0.000000 10 H 2.203782 2.522242 3.073457 1.077230 0.000000 11 C 2.514612 3.223767 2.642454 1.312468 2.063249 12 H 3.500431 4.141572 3.715835 2.098694 2.418328 13 H 2.771083 3.521889 2.451648 2.085186 3.031107 14 C 2.910310 2.861366 2.830249 4.409142 4.931364 15 H 3.983352 3.868243 3.846299 5.482539 5.982747 16 H 2.582059 2.385002 2.293198 4.076818 4.707091 11 12 13 14 15 11 C 0.000000 12 H 1.075250 0.000000 13 H 1.075728 1.823226 0.000000 14 C 5.310872 6.340321 5.253562 0.000000 15 H 6.370458 7.404966 6.264367 1.073708 0.000000 16 H 4.879262 5.936654 4.724361 1.075768 1.824769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.003517 0.441632 -0.177576 2 1 0 -2.675534 1.244420 -0.439460 3 6 0 -0.549811 0.829854 -0.098570 4 1 0 -0.243175 1.218319 -1.066167 5 1 0 -0.443677 1.645637 0.615969 6 6 0 0.385922 -0.325176 0.313458 7 1 0 0.078413 -0.701850 1.286470 8 1 0 0.298376 -1.133553 -0.402967 9 6 0 1.825551 0.140184 0.381676 10 1 0 2.038098 0.878910 1.136348 11 6 0 2.799743 -0.281759 -0.390001 12 1 0 3.794334 0.124361 -0.345070 13 1 0 2.652604 -1.088896 -1.085752 14 6 0 -2.476416 -0.746936 -0.001255 15 1 0 -3.529879 -0.935494 -0.087920 16 1 0 -1.858395 -1.598649 0.222158 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4229218 1.5691156 1.4716021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3356925851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 0.028979 -0.000187 -0.004133 Ang= 3.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722718. 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(RHF) = -231.688967673 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0014 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 -0.022952116 -0.023081287 0.008325989 2 1 0.001562832 -0.001519282 -0.001573404 3 6 -0.001315448 -0.003813950 -0.001371004 4 1 0.001342185 -0.001468914 -0.000001242 5 1 0.000421423 0.000629571 0.001458759 6 6 0.004204951 -0.004434307 0.001670728 7 1 -0.000939487 0.000002818 0.001257866 8 1 0.000474096 -0.000318430 0.000012391 9 6 -0.002782012 -0.000561684 -0.006667485 10 1 -0.004202615 0.000438489 0.001184230 11 6 0.006245935 0.001712645 0.004943968 12 1 0.001234926 0.001019948 -0.002979338 13 1 -0.004226478 -0.000330668 0.002719948 14 6 0.021726287 0.029648487 -0.007020562 15 1 0.001915000 0.001059799 0.000024936 16 1 -0.002709480 0.001016764 -0.001985779 ------------------------------------------------------------------- Cartesian Forces: Max 0.029648487 RMS 0.007632534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038693203 RMS 0.005223686 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 14 13 DE= 1.36D-03 DEPred=-1.21D-03 R=-1.13D+00 Trust test=-1.13D+00 RLast= 4.08D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00237 0.00239 0.00246 0.02173 Eigenvalues --- 0.03075 0.03368 0.03949 0.04187 0.04666 Eigenvalues --- 0.05088 0.05264 0.05368 0.08943 0.09402 Eigenvalues --- 0.12483 0.12996 0.14055 0.15790 0.15961 Eigenvalues --- 0.16009 0.16077 0.16485 0.20840 0.21621 Eigenvalues --- 0.21685 0.22074 0.27492 0.28169 0.28434 Eigenvalues --- 0.33353 0.36916 0.37036 0.37166 0.37210 Eigenvalues --- 0.37220 0.37230 0.37232 0.37237 0.37245 Eigenvalues --- 0.38154 0.69425 RFO step: Lambda=-8.75907681D-04 EMin= 1.32208702D-03 Quartic linear search produced a step of -0.69036. Iteration 1 RMS(Cart)= 0.05977959 RMS(Int)= 0.00191306 Iteration 2 RMS(Cart)= 0.00218153 RMS(Int)= 0.00014586 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00014583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03938 -0.00171 -0.00392 -0.00009 -0.00401 2.03537 R2 2.84730 0.00735 0.00896 0.00260 0.01156 2.85885 R3 2.44017 0.03869 0.03613 0.01795 0.05407 2.49425 R4 2.05379 -0.00028 -0.00136 0.00020 -0.00117 2.05262 R5 2.05913 -0.00151 -0.00214 -0.00099 -0.00313 2.05601 R6 2.91500 0.00049 0.00470 -0.00288 0.00182 2.91681 R7 2.05555 -0.00150 -0.00268 -0.00109 -0.00378 2.05177 R8 2.04789 0.00001 0.00006 -0.00027 -0.00021 2.04769 R9 2.86201 -0.00309 -0.00346 -0.00931 -0.01277 2.84924 R10 2.03567 0.00024 -0.00176 0.00178 0.00002 2.03568 R11 2.48020 0.00481 0.01620 -0.02686 -0.01066 2.46954 R12 2.03193 -0.00162 -0.00134 -0.00305 -0.00439 2.02754 R13 2.03283 -0.00027 -0.00238 0.00121 -0.00117 2.03166 R14 2.02901 0.00032 -0.00037 -0.00014 -0.00051 2.02850 R15 2.03291 -0.00295 -0.00475 -0.00064 -0.00539 2.02751 A1 2.00628 -0.00460 -0.00783 -0.00481 -0.01312 1.99316 A2 2.08265 -0.00307 -0.00915 0.00487 -0.00477 2.07788 A3 2.19363 0.00771 0.01741 0.00131 0.01823 2.21186 A4 1.89402 -0.00043 0.00380 0.00217 0.00595 1.89997 A5 1.89786 -0.00218 -0.00611 0.00283 -0.00327 1.89459 A6 1.98925 0.00653 0.01968 -0.00312 0.01656 2.00580 A7 1.86371 0.00065 -0.00443 -0.00147 -0.00589 1.85782 A8 1.91165 -0.00351 -0.01351 -0.00043 -0.01391 1.89774 A9 1.90323 -0.00138 -0.00101 0.00012 -0.00089 1.90234 A10 1.90364 0.00002 -0.00147 0.00355 0.00207 1.90571 A11 1.91024 0.00092 -0.00110 0.00471 0.00363 1.91387 A12 1.93754 -0.00155 0.00086 -0.00776 -0.00689 1.93065 A13 1.88621 -0.00023 -0.00181 0.00025 -0.00156 1.88465 A14 1.91223 0.00066 -0.00220 -0.00034 -0.00255 1.90968 A15 1.91322 0.00021 0.00558 -0.00018 0.00541 1.91863 A16 2.01509 0.00028 0.00292 -0.00291 0.00014 2.01523 A17 2.18989 -0.00283 -0.01243 -0.00094 -0.01324 2.17665 A18 2.07821 0.00255 0.00914 0.00383 0.01310 2.09131 A19 2.14193 -0.00256 -0.00986 -0.00378 -0.01374 2.12819 A20 2.11761 0.00196 0.00571 0.00384 0.00945 2.12705 A21 2.02299 0.00066 0.00450 0.00052 0.00492 2.02791 A22 2.10591 0.00211 0.00901 -0.00101 0.00844 2.11435 A23 2.14923 0.00015 -0.00973 0.00805 -0.00123 2.14799 A24 2.02794 -0.00225 -0.00131 -0.00624 -0.00711 2.02083 D1 -1.03321 -0.00030 0.06535 -0.05446 0.01093 -1.02228 D2 0.98784 -0.00093 0.05886 -0.05351 0.00540 0.99323 D3 3.11490 0.00011 0.06642 -0.05339 0.01311 3.12801 D4 2.06987 0.00071 0.08803 -0.01216 0.07580 2.14567 D5 -2.19227 0.00008 0.08154 -0.01121 0.07027 -2.12200 D6 -0.06521 0.00112 0.08910 -0.01109 0.07798 0.01278 D7 -0.02761 0.00071 0.07421 -0.02964 0.04466 0.01705 D8 3.09770 0.00180 0.02518 0.03167 0.05693 -3.12856 D9 -3.12914 -0.00032 0.05061 -0.07343 -0.02290 3.13114 D10 -0.00384 0.00077 0.00158 -0.01213 -0.01063 -0.01447 D11 -1.02559 0.00024 -0.01128 0.02962 0.01836 -1.00723 D12 1.03467 0.00051 -0.01495 0.03473 0.01981 1.05448 D13 -3.13426 0.00039 -0.00813 0.03263 0.02451 -3.10975 D14 3.13223 -0.00112 -0.01964 0.02929 0.00963 -3.14133 D15 -1.09069 -0.00085 -0.02331 0.03440 0.01108 -1.07961 D16 1.02355 -0.00098 -0.01649 0.03230 0.01579 1.03934 D17 1.09850 0.00086 -0.00636 0.03123 0.02486 1.12336 D18 -3.12442 0.00112 -0.01003 0.03634 0.02631 -3.09811 D19 -1.01017 0.00100 -0.00321 0.03423 0.03102 -0.97915 D20 1.12846 -0.00045 0.00938 -0.00637 0.00299 1.13145 D21 -2.01377 0.00009 0.03405 -0.02941 0.00469 -2.00908 D22 -0.97514 0.00008 0.01210 -0.00562 0.00644 -0.96870 D23 2.16582 0.00062 0.03677 -0.02865 0.00813 2.17396 D24 -3.04224 -0.00016 0.01230 -0.00562 0.00664 -3.03559 D25 0.09872 0.00038 0.03697 -0.02865 0.00834 0.10706 D26 3.07191 0.00188 0.06030 0.00923 0.06956 3.14147 D27 -0.11025 0.00404 0.07491 0.02693 0.10188 -0.00837 D28 -0.07033 0.00244 0.08592 -0.01457 0.07131 0.00098 D29 3.03069 0.00460 0.10054 0.00314 0.10364 3.13433 Item Value Threshold Converged? Maximum Force 0.038693 0.000450 NO RMS Force 0.005224 0.000300 NO Maximum Displacement 0.239953 0.001800 NO RMS Displacement 0.059999 0.001200 NO Predicted change in Energy=-8.118855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445019 1.719675 -1.530210 2 1 0 -0.617969 1.886382 -1.578655 3 6 0 0.834641 0.318975 -1.111973 4 1 0 0.408289 0.113042 -0.134401 5 1 0 0.378548 -0.387810 -1.802017 6 6 0 2.354555 0.056161 -1.055232 7 1 0 2.788607 0.260149 -2.029318 8 1 0 2.813694 0.725699 -0.337543 9 6 0 2.631872 -1.375684 -0.672825 10 1 0 2.302665 -2.116592 -1.382133 11 6 0 3.225442 -1.749923 0.429633 12 1 0 3.400360 -2.783728 0.657291 13 1 0 3.573047 -1.038489 1.156884 14 6 0 1.263496 2.703109 -1.854382 15 1 0 0.887198 3.664462 -2.148432 16 1 0 2.331768 2.604407 -1.840395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077071 0.000000 3 C 1.512841 2.187380 0.000000 4 H 2.128592 2.506753 1.086200 0.000000 5 H 2.125980 2.492967 1.087992 1.741459 0.000000 6 C 2.576666 3.529813 1.543512 2.153860 2.158564 7 H 2.805661 3.801644 2.159390 3.046024 2.505973 8 H 2.832149 3.829342 2.163751 2.490500 3.051970 9 C 3.885702 4.692875 2.508936 2.729565 2.707109 10 H 4.264940 4.959085 2.856583 3.180685 2.620537 11 C 4.858996 5.659306 3.517502 3.424197 3.865284 12 H 5.813763 6.554109 4.397724 4.239167 4.573835 13 H 4.961099 5.796780 3.806480 3.606817 4.402647 14 C 1.319899 2.069536 2.533610 3.224618 3.215533 15 H 2.088041 2.398280 3.502755 4.110749 4.098736 16 H 2.106843 3.047133 2.827576 3.580096 3.573500 6 7 8 9 10 6 C 0.000000 7 H 1.085751 0.000000 8 H 1.083590 1.754841 0.000000 9 C 1.507754 2.130866 2.135716 0.000000 10 H 2.197820 2.510754 3.070983 1.077238 0.000000 11 C 2.495037 3.205878 2.624271 1.306825 2.066025 12 H 3.477271 4.105764 3.694584 2.083835 2.410240 13 H 2.752534 3.528978 2.433575 2.085028 3.036904 14 C 2.972437 2.885242 2.934973 4.461511 4.953020 15 H 4.045745 3.901140 3.953105 5.533929 6.000945 16 H 2.666562 2.395817 2.453642 4.158654 4.743277 11 12 13 14 15 11 C 0.000000 12 H 1.072930 0.000000 13 H 1.075110 1.823533 0.000000 14 C 5.375448 6.401568 5.329287 0.000000 15 H 6.436565 7.467745 6.344813 1.073436 0.000000 16 H 4.991179 6.034262 4.878027 1.072914 1.818072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994706 0.463309 -0.183734 2 1 0 -2.635759 1.297879 -0.413140 3 6 0 -0.528367 0.819237 -0.074859 4 1 0 -0.202496 1.256491 -1.014246 5 1 0 -0.415317 1.593630 0.680960 6 6 0 0.403516 -0.361295 0.272080 7 1 0 0.084026 -0.804333 1.210428 8 1 0 0.332096 -1.120495 -0.497778 9 6 0 1.830511 0.108490 0.399791 10 1 0 2.022523 0.791322 1.210539 11 6 0 2.806689 -0.253562 -0.390012 12 1 0 3.807785 0.109166 -0.258052 13 1 0 2.653536 -0.938024 -1.204822 14 6 0 -2.533641 -0.727546 -0.000581 15 1 0 -3.592605 -0.877657 -0.091839 16 1 0 -1.957799 -1.599774 0.241839 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5687402 1.5482223 1.4564643 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6214406094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005352 0.000247 -0.000949 Ang= 0.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.023204 0.000442 0.003183 Ang= -2.68 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.690785859 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0017 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 0.002446022 0.002002660 -0.003668175 2 1 0.000348023 0.000928631 0.000859374 3 6 0.000730577 0.001062888 -0.000183273 4 1 0.000148678 -0.000155782 0.000263030 5 1 -0.000115957 0.000372093 0.000025310 6 6 -0.001222926 -0.000205924 0.000164123 7 1 -0.000293220 0.000196419 -0.000089372 8 1 0.000058830 0.000165973 0.000056810 9 6 -0.003712990 0.002716309 -0.010695364 10 1 -0.000363631 0.000087649 0.000227691 11 6 0.005947118 -0.003543823 0.010739806 12 1 -0.000194424 -0.000437217 0.000403868 13 1 -0.000118268 -0.000238093 -0.000052733 14 6 -0.003015730 -0.002316858 0.001714156 15 1 -0.000267045 -0.000066472 -0.000059312 16 1 -0.000375057 -0.000568453 0.000294060 ------------------------------------------------------------------- Cartesian Forces: Max 0.010739806 RMS 0.002686313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013123927 RMS 0.001763230 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 14 13 15 DE= -4.57D-04 DEPred=-8.12D-04 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.5227D-01 7.8461D-01 Trust test= 5.63D-01 RLast= 2.62D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00227 0.00241 0.00297 0.02206 Eigenvalues --- 0.03078 0.03325 0.03865 0.04225 0.04627 Eigenvalues --- 0.05152 0.05280 0.05380 0.08901 0.09543 Eigenvalues --- 0.12388 0.13193 0.14060 0.15821 0.15981 Eigenvalues --- 0.16030 0.16101 0.16552 0.20816 0.21603 Eigenvalues --- 0.21690 0.24069 0.27693 0.28379 0.29507 Eigenvalues --- 0.36877 0.36991 0.37125 0.37208 0.37220 Eigenvalues --- 0.37224 0.37229 0.37232 0.37235 0.37514 Eigenvalues --- 0.64015 0.69562 RFO step: Lambda=-3.09166037D-04 EMin= 1.22894315D-03 Quartic linear search produced a step of -0.28266. Iteration 1 RMS(Cart)= 0.02092821 RMS(Int)= 0.00054581 Iteration 2 RMS(Cart)= 0.00057994 RMS(Int)= 0.00029234 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00029234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03537 -0.00024 -0.00047 0.00034 -0.00014 2.03523 R2 2.85885 0.00044 0.00040 0.00128 0.00168 2.86054 R3 2.49425 -0.00495 -0.00049 -0.00185 -0.00235 2.49190 R4 2.05262 0.00021 -0.00023 0.00108 0.00085 2.05348 R5 2.05601 -0.00021 0.00001 -0.00033 -0.00033 2.05568 R6 2.91681 0.00034 0.00141 -0.00136 0.00005 2.91687 R7 2.05177 0.00000 -0.00003 0.00031 0.00028 2.05205 R8 2.04769 0.00017 0.00008 0.00030 0.00038 2.04807 R9 2.84924 0.00179 0.00219 0.00042 0.00262 2.85186 R10 2.03568 -0.00010 -0.00073 0.00071 -0.00002 2.03567 R11 2.46954 0.01312 0.00965 0.00435 0.01400 2.48354 R12 2.02754 0.00048 0.00069 -0.00025 0.00044 2.02798 R13 2.03166 -0.00023 -0.00064 0.00038 -0.00027 2.03140 R14 2.02850 0.00005 -0.00001 0.00016 0.00015 2.02865 R15 2.02751 -0.00032 -0.00042 0.00003 -0.00039 2.02712 A1 1.99316 0.00055 0.00050 0.00055 -0.00012 1.99304 A2 2.07788 -0.00083 -0.00240 -0.00061 -0.00418 2.07370 A3 2.21186 0.00030 0.00198 0.00192 0.00272 2.21458 A4 1.89997 -0.00020 -0.00013 0.00026 0.00014 1.90010 A5 1.89459 -0.00067 -0.00158 -0.00121 -0.00279 1.89180 A6 2.00580 0.00133 0.00338 0.00149 0.00486 2.01067 A7 1.85782 0.00020 -0.00015 -0.00078 -0.00093 1.85689 A8 1.89774 -0.00065 -0.00160 -0.00087 -0.00247 1.89527 A9 1.90234 -0.00007 -0.00016 0.00095 0.00078 1.90312 A10 1.90571 -0.00068 -0.00119 -0.00215 -0.00333 1.90239 A11 1.91387 -0.00034 -0.00148 0.00256 0.00109 1.91496 A12 1.93065 0.00134 0.00230 0.00139 0.00369 1.93434 A13 1.88465 0.00020 -0.00030 -0.00039 -0.00069 1.88396 A14 1.90968 -0.00015 -0.00018 0.00090 0.00072 1.91039 A15 1.91863 -0.00041 0.00076 -0.00236 -0.00161 1.91702 A16 2.01523 -0.00043 0.00116 -0.00091 -0.00050 2.01473 A17 2.17665 0.00075 -0.00135 0.00347 0.00138 2.17802 A18 2.09131 -0.00032 0.00004 -0.00262 -0.00332 2.08799 A19 2.12819 0.00013 -0.00015 -0.00002 -0.00016 2.12803 A20 2.12705 0.00005 -0.00033 -0.00037 -0.00070 2.12636 A21 2.02791 -0.00017 0.00045 0.00039 0.00084 2.02875 A22 2.11435 0.00009 0.00130 -0.00037 0.00095 2.11530 A23 2.14799 -0.00072 -0.00364 0.00122 -0.00240 2.14559 A24 2.02083 0.00063 0.00147 -0.00063 0.00085 2.02169 D1 -1.02228 0.00041 0.02367 -0.00355 0.02013 -1.00215 D2 0.99323 0.00018 0.02257 -0.00499 0.01761 1.01084 D3 3.12801 0.00049 0.02349 -0.00365 0.01986 -3.13532 D4 2.14567 -0.00031 0.01462 -0.08785 -0.07325 2.07242 D5 -2.12200 -0.00054 0.01353 -0.08929 -0.07578 -2.19779 D6 0.01278 -0.00023 0.01444 -0.08795 -0.07353 -0.06075 D7 0.01705 -0.00045 0.01776 -0.08593 -0.06811 -0.05106 D8 -3.12856 -0.00047 -0.00578 -0.01947 -0.02519 3.12944 D9 3.13114 0.00031 0.02720 0.00204 0.02918 -3.12286 D10 -0.01447 0.00030 0.00365 0.06851 0.07210 0.05763 D11 -1.00723 0.00023 -0.00981 0.02749 0.01768 -0.98955 D12 1.05448 -0.00013 -0.01172 0.02724 0.01552 1.07000 D13 -3.10975 0.00001 -0.01026 0.02689 0.01663 -3.09312 D14 -3.14133 0.00007 -0.01076 0.02678 0.01602 -3.12531 D15 -1.07961 -0.00029 -0.01268 0.02653 0.01385 -1.06576 D16 1.03934 -0.00015 -0.01122 0.02618 0.01496 1.05430 D17 1.12336 0.00022 -0.00963 0.02767 0.01804 1.14141 D18 -3.09811 -0.00014 -0.01154 0.02742 0.01588 -3.08223 D19 -0.97915 0.00000 -0.01008 0.02707 0.01699 -0.96217 D20 1.13145 -0.00029 0.00299 -0.05428 -0.05129 1.08016 D21 -2.00908 0.00011 0.01262 0.01065 0.02329 -1.98579 D22 -0.96870 -0.00020 0.00313 -0.05307 -0.04995 -1.01865 D23 2.17396 0.00020 0.01276 0.01186 0.02463 2.19858 D24 -3.03559 -0.00011 0.00316 -0.05172 -0.04858 -3.08417 D25 0.10706 0.00029 0.01278 0.01321 0.02600 0.13306 D26 3.14147 -0.00054 0.00503 -0.04601 -0.04094 3.10053 D27 -0.00837 -0.00013 0.00187 -0.04535 -0.04344 -0.05180 D28 0.00098 -0.00012 0.01502 0.02157 0.03655 0.03753 D29 3.13433 0.00029 0.01187 0.02222 0.03405 -3.11480 Item Value Threshold Converged? Maximum Force 0.013124 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.061452 0.001800 NO RMS Displacement 0.020965 0.001200 NO Predicted change in Energy=-2.466707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446050 1.709565 -1.562729 2 1 0 -0.617474 1.877453 -1.588414 3 6 0 0.843810 0.317384 -1.121138 4 1 0 0.424444 0.127712 -0.136775 5 1 0 0.382602 -0.401326 -1.795002 6 6 0 2.363764 0.053978 -1.067583 7 1 0 2.792461 0.257608 -2.044276 8 1 0 2.826284 0.725261 -0.353398 9 6 0 2.647096 -1.377499 -0.682755 10 1 0 2.274027 -2.122629 -1.365414 11 6 0 3.226479 -1.752745 0.435599 12 1 0 3.372536 -2.787529 0.679660 13 1 0 3.589571 -1.039375 1.153113 14 6 0 1.254882 2.714301 -1.836868 15 1 0 0.871063 3.673758 -2.127666 16 1 0 2.323641 2.623919 -1.820062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077000 0.000000 3 C 1.513731 2.188038 0.000000 4 H 2.129806 2.500888 1.086653 0.000000 5 H 2.124580 2.497131 1.087819 1.741077 0.000000 6 C 2.581427 3.533285 1.543539 2.152395 2.159038 7 H 2.801020 3.802547 2.157081 3.043508 2.510728 8 H 2.845497 3.835659 2.164715 2.484517 3.052704 9 C 3.892162 4.698121 2.513295 2.739331 2.705169 10 H 4.250429 4.940766 2.838813 3.161416 2.593245 11 C 4.869465 5.661354 3.519371 3.422737 3.858698 12 H 5.815194 6.544187 4.390651 4.225688 4.556053 13 H 4.981385 5.807158 3.814737 3.611639 4.402629 14 C 1.318657 2.065856 2.535046 3.204744 3.235701 15 H 2.087545 2.394420 3.504153 4.091156 4.117715 16 H 2.104189 3.043194 2.828162 3.559699 3.594492 6 7 8 9 10 6 C 0.000000 7 H 1.085899 0.000000 8 H 1.083792 1.754684 0.000000 9 C 1.509138 2.132708 2.135927 0.000000 10 H 2.198722 2.528864 3.072400 1.077229 0.000000 11 C 2.503613 3.221749 2.631194 1.314233 2.070658 12 H 3.484916 4.126641 3.702066 2.090603 2.414775 13 H 2.762158 3.541306 2.442565 2.091171 3.040900 14 C 2.983075 2.905600 2.937051 4.473596 4.965563 15 H 4.056444 3.920307 3.957847 5.545923 6.012274 16 H 2.678139 2.422704 2.451256 4.172462 4.768531 11 12 13 14 15 11 C 0.000000 12 H 1.073162 0.000000 13 H 1.074969 1.824090 0.000000 14 C 5.385703 6.409953 5.336745 0.000000 15 H 6.447111 7.475739 6.353536 1.073517 0.000000 16 H 5.005827 6.052484 4.884882 1.072705 1.818451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998406 0.466705 -0.164632 2 1 0 -2.632703 1.294887 -0.432422 3 6 0 -0.526885 0.812691 -0.085247 4 1 0 -0.208670 1.216401 -1.042624 5 1 0 -0.400933 1.611790 0.642028 6 6 0 0.404765 -0.359842 0.288525 7 1 0 0.082310 -0.779099 1.236904 8 1 0 0.332492 -1.138013 -0.462362 9 6 0 1.834934 0.107456 0.405774 10 1 0 2.019625 0.844894 1.168989 11 6 0 2.811312 -0.258236 -0.394329 12 1 0 3.805755 0.131817 -0.291285 13 1 0 2.660428 -0.972768 -1.183148 14 6 0 -2.540453 -0.725715 -0.012404 15 1 0 -3.600103 -0.870769 -0.104826 16 1 0 -1.969794 -1.597498 0.242626 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5536934 1.5422922 1.4516169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3611763686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006496 -0.000023 0.000276 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.690667909 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0018 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 0.001622085 0.003844212 0.006272559 2 1 0.000083945 -0.000477407 -0.002027325 3 6 0.000110740 -0.000619418 -0.002012564 4 1 -0.000180533 0.000379735 -0.000080822 5 1 0.000179152 -0.000155961 0.000102046 6 6 0.001740976 0.000292881 -0.001209946 7 1 -0.000104030 0.000350974 -0.000115533 8 1 -0.000032850 0.000179565 -0.000115423 9 6 -0.006459548 -0.000081215 0.000824164 10 1 0.001990107 0.000105560 -0.001041879 11 6 0.002943715 -0.000265662 0.001574651 12 1 0.000005670 -0.000197791 -0.000070669 13 1 -0.000152103 -0.000109208 -0.000115460 14 6 -0.001478156 -0.003210431 -0.003882979 15 1 -0.000236383 0.000110854 0.000874293 16 1 -0.000032786 -0.000146687 0.001024886 ------------------------------------------------------------------- Cartesian Forces: Max 0.006459548 RMS 0.001819009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003132807 RMS 0.000707509 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 14 13 16 15 DE= 1.18D-04 DEPred=-2.47D-04 R=-4.78D-01 Trust test=-4.78D-01 RLast= 2.17D-01 DXMaxT set to 1.26D-01 ITU= -1 1 -1 0 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00236 0.00242 0.01535 0.02193 Eigenvalues --- 0.03046 0.03330 0.03851 0.04214 0.04785 Eigenvalues --- 0.05131 0.05262 0.05365 0.08918 0.09582 Eigenvalues --- 0.12370 0.13286 0.14021 0.15758 0.15952 Eigenvalues --- 0.15998 0.16075 0.16319 0.20827 0.21561 Eigenvalues --- 0.21700 0.22698 0.27483 0.28135 0.28553 Eigenvalues --- 0.32105 0.36884 0.37027 0.37153 0.37211 Eigenvalues --- 0.37221 0.37223 0.37230 0.37234 0.37241 Eigenvalues --- 0.37924 0.70109 RFO step: Lambda=-7.08021978D-04 EMin= 1.26751081D-03 Quartic linear search produced a step of -0.59981. Iteration 1 RMS(Cart)= 0.02598040 RMS(Int)= 0.00076441 Iteration 2 RMS(Cart)= 0.00090430 RMS(Int)= 0.00031735 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00031735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03523 -0.00011 0.00008 -0.00159 -0.00151 2.03373 R2 2.86054 -0.00054 -0.00101 0.00032 -0.00068 2.85985 R3 2.49190 -0.00313 0.00141 -0.02084 -0.01943 2.47247 R4 2.05348 -0.00007 -0.00051 0.00101 0.00050 2.05397 R5 2.05568 -0.00004 0.00020 -0.00091 -0.00072 2.05496 R6 2.91687 -0.00012 -0.00003 0.00105 0.00102 2.91789 R7 2.05205 0.00013 -0.00017 0.00054 0.00038 2.05243 R8 2.04807 0.00002 -0.00023 0.00057 0.00034 2.04841 R9 2.85186 0.00050 -0.00157 0.00730 0.00573 2.85758 R10 2.03567 -0.00010 0.00001 -0.00128 -0.00127 2.03440 R11 2.48354 0.00258 -0.00840 0.05079 0.04239 2.52593 R12 2.02798 0.00018 -0.00026 0.00167 0.00141 2.02939 R13 2.03140 -0.00020 0.00016 -0.00191 -0.00175 2.02964 R14 2.02865 -0.00005 -0.00009 -0.00017 -0.00026 2.02839 R15 2.02712 0.00000 0.00024 -0.00171 -0.00147 2.02565 A1 1.99304 0.00044 0.00007 0.00378 0.00319 1.99622 A2 2.07370 0.00016 0.00251 -0.00568 -0.00382 2.06988 A3 2.21458 -0.00051 -0.00163 0.00435 0.00206 2.21664 A4 1.90010 -0.00032 -0.00008 -0.00304 -0.00312 1.89698 A5 1.89180 0.00046 0.00167 -0.00468 -0.00301 1.88878 A6 2.01067 -0.00040 -0.00292 0.01082 0.00790 2.01856 A7 1.85689 -0.00002 0.00056 -0.00080 -0.00025 1.85664 A8 1.89527 0.00039 0.00148 -0.00478 -0.00329 1.89198 A9 1.90312 -0.00009 -0.00047 0.00168 0.00121 1.90433 A10 1.90239 -0.00001 0.00200 -0.00649 -0.00451 1.89787 A11 1.91496 -0.00003 -0.00065 -0.00199 -0.00265 1.91231 A12 1.93434 -0.00043 -0.00222 0.00797 0.00576 1.94010 A13 1.88396 -0.00012 0.00041 -0.00184 -0.00144 1.88253 A14 1.91039 0.00042 -0.00043 0.00345 0.00302 1.91342 A15 1.91702 0.00017 0.00096 -0.00139 -0.00042 1.91661 A16 2.01473 0.00005 0.00030 0.00150 0.00051 2.01524 A17 2.17802 0.00000 -0.00083 0.00128 -0.00083 2.17719 A18 2.08799 0.00006 0.00199 0.00152 0.00222 2.09021 A19 2.12803 -0.00013 0.00010 -0.00156 -0.00155 2.12648 A20 2.12636 0.00003 0.00042 0.00009 0.00042 2.12677 A21 2.02875 0.00010 -0.00051 0.00168 0.00108 2.02984 A22 2.11530 -0.00005 -0.00057 0.00373 0.00281 2.11811 A23 2.14559 -0.00037 0.00144 -0.01036 -0.00928 2.13631 A24 2.02169 0.00046 -0.00051 0.00774 0.00687 2.02856 D1 -1.00215 -0.00077 -0.01208 -0.03165 -0.04383 -1.04597 D2 1.01084 -0.00072 -0.01056 -0.03672 -0.04737 0.96347 D3 -3.13532 -0.00076 -0.01191 -0.03062 -0.04263 3.10524 D4 2.07242 0.00075 0.04394 0.01197 0.05600 2.12841 D5 -2.19779 0.00080 0.04545 0.00690 0.05246 -2.14533 D6 -0.06075 0.00076 0.04410 0.01299 0.05719 -0.00356 D7 -0.05106 0.00155 0.04085 0.03062 0.07132 0.02026 D8 3.12944 -0.00001 0.01511 -0.00533 0.00963 3.13907 D9 -3.12286 -0.00004 -0.01750 -0.01513 -0.03248 3.12784 D10 0.05763 -0.00160 -0.04325 -0.05108 -0.09418 -0.03654 D11 -0.98955 -0.00012 -0.01061 0.00293 -0.00769 -0.99724 D12 1.07000 -0.00028 -0.00931 -0.00428 -0.01358 1.05641 D13 -3.09312 -0.00037 -0.00998 -0.00213 -0.01211 -3.10523 D14 -3.12531 0.00027 -0.00961 0.00305 -0.00657 -3.13188 D15 -1.06576 0.00010 -0.00831 -0.00416 -0.01246 -1.07822 D16 1.05430 0.00001 -0.00898 -0.00201 -0.01099 1.04332 D17 1.14141 0.00013 -0.01082 0.00570 -0.00513 1.13628 D18 -3.08223 -0.00003 -0.00952 -0.00151 -0.01102 -3.09325 D19 -0.96217 -0.00012 -0.01019 0.00064 -0.00955 -0.97171 D20 1.08016 0.00093 0.03077 0.03892 0.06967 1.14983 D21 -1.98579 -0.00062 -0.01397 -0.02771 -0.04166 -2.02745 D22 -1.01865 0.00093 0.02996 0.03972 0.06966 -0.94899 D23 2.19858 -0.00061 -0.01477 -0.02690 -0.04167 2.15692 D24 -3.08417 0.00072 0.02914 0.04072 0.06984 -3.01433 D25 0.13306 -0.00082 -0.01559 -0.02591 -0.04148 0.09158 D26 3.10053 0.00083 0.02456 0.01882 0.04338 -3.13928 D27 -0.05180 0.00087 0.02605 0.04341 0.06947 0.01766 D28 0.03753 -0.00077 -0.02192 -0.05040 -0.07233 -0.03480 D29 -3.11480 -0.00073 -0.02043 -0.02581 -0.04624 3.12214 Item Value Threshold Converged? Maximum Force 0.003133 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.090852 0.001800 NO RMS Displacement 0.025664 0.001200 NO Predicted change in Energy=-4.569486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443848 1.731772 -1.541850 2 1 0 -0.617623 1.895941 -1.609221 3 6 0 0.833716 0.332826 -1.116128 4 1 0 0.410401 0.136838 -0.134406 5 1 0 0.365747 -0.372989 -1.798297 6 6 0 2.350562 0.049978 -1.058216 7 1 0 2.781018 0.253682 -2.034342 8 1 0 2.817315 0.717658 -0.343132 9 6 0 2.623631 -1.386388 -0.672291 10 1 0 2.306006 -2.126116 -1.387055 11 6 0 3.249270 -1.769183 0.445169 12 1 0 3.420613 -2.804753 0.672138 13 1 0 3.596102 -1.058908 1.172342 14 6 0 1.250448 2.712381 -1.857520 15 1 0 0.873132 3.670488 -2.160521 16 1 0 2.317047 2.616608 -1.810379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076203 0.000000 3 C 1.513369 2.189259 0.000000 4 H 2.127400 2.515225 1.086915 0.000000 5 H 2.121764 2.480083 1.087439 1.740819 0.000000 6 C 2.588028 3.538546 1.544078 2.150626 2.160118 7 H 2.808854 3.798487 2.154383 3.040268 2.506385 8 H 2.845821 3.845795 2.163397 2.484784 3.052409 9 C 3.902629 4.707149 2.521207 2.740059 2.718991 10 H 4.286595 4.977340 2.878791 3.206775 2.647108 11 C 4.906661 5.710212 3.562442 3.468141 3.911164 12 H 5.860284 6.603671 4.442334 4.285422 4.620468 13 H 5.009135 5.850103 3.847700 3.645009 4.441889 14 C 1.308375 2.053757 2.526977 3.210642 3.210251 15 H 2.079821 2.382289 3.497470 4.099505 4.091252 16 H 2.088999 3.028550 2.810323 3.548724 3.570071 6 7 8 9 10 6 C 0.000000 7 H 1.086099 0.000000 8 H 1.083974 1.754076 0.000000 9 C 1.512168 2.137706 2.138427 0.000000 10 H 2.201251 2.511585 3.072176 1.076555 0.000000 11 C 2.525310 3.234072 2.644311 1.336665 2.091458 12 H 3.505513 4.133780 3.715120 2.110551 2.437862 13 H 2.785029 3.559505 2.461576 2.110832 3.058398 14 C 2.989570 2.901570 2.954211 4.482222 4.974595 15 H 4.062753 3.915419 3.975168 5.554374 6.020963 16 H 2.674782 2.418439 2.451345 4.172914 4.761592 11 12 13 14 15 11 C 0.000000 12 H 1.073908 0.000000 13 H 1.074041 1.824548 0.000000 14 C 5.420524 6.445739 5.376316 0.000000 15 H 6.482721 7.512812 6.394507 1.073380 0.000000 16 H 5.019133 6.063983 4.903266 1.071927 1.821580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.009671 0.451452 -0.186227 2 1 0 -2.656272 1.282029 -0.410416 3 6 0 -0.542724 0.810446 -0.088892 4 1 0 -0.221937 1.225898 -1.040669 5 1 0 -0.435324 1.605952 0.644702 6 6 0 0.406366 -0.349934 0.281141 7 1 0 0.084661 -0.775730 1.227087 8 1 0 0.341252 -1.126530 -0.472290 9 6 0 1.835292 0.130372 0.400011 10 1 0 2.027570 0.815742 1.207642 11 6 0 2.840113 -0.265790 -0.387431 12 1 0 3.839895 0.104915 -0.259797 13 1 0 2.689651 -0.961796 -1.191484 14 6 0 -2.546539 -0.726276 0.005020 15 1 0 -3.606215 -0.876903 -0.075871 16 1 0 -1.960299 -1.595196 0.229360 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6415771 1.5250776 1.4374834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8256228184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008386 0.000373 -0.001041 Ang= 0.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001882 0.000390 -0.001316 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.690152855 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0020 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 -0.006262480 -0.008291590 -0.001253909 2 1 -0.000837650 -0.000600444 0.001172221 3 6 -0.001333916 -0.000698341 0.002399651 4 1 -0.000186150 -0.000247311 -0.000193434 5 1 0.000142687 -0.000210488 -0.000131189 6 6 -0.000540340 0.000781293 0.001041674 7 1 0.000547030 -0.000773374 0.000181282 8 1 -0.000009743 -0.000027179 -0.000036789 9 6 0.015650854 -0.005365288 0.018394574 10 1 -0.001334195 -0.000737526 0.001430674 11 6 -0.014166628 0.006688092 -0.020396846 12 1 -0.000049019 0.000414659 -0.001050880 13 1 -0.000049569 0.000715223 -0.000483245 14 6 0.007123097 0.007684290 0.000252458 15 1 0.000330263 0.000009414 -0.000212049 16 1 0.000975760 0.000658569 -0.001114193 ------------------------------------------------------------------- Cartesian Forces: Max 0.020396846 RMS 0.005619383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027250315 RMS 0.003670526 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.02537467 RMS(Int)= 0.00069484 Iteration 2 RMS(Cart)= 0.00090551 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 10 11 14 13 17 16 15 DE= 1.18D-04 DEPred=-4.57D-04 R=-2.58D-01 Trust test=-2.58D-01 RLast= 2.17D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 1 -1 0 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59981. Iteration 1 RMS(Cart)= 0.01255097 RMS(Int)= 0.00041324 Iteration 2 RMS(Cart)= 0.00020762 RMS(Int)= 0.00037807 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03523 -0.00011 0.00008 0.00000 -0.00143 2.03381 R2 2.86054 -0.00054 -0.00101 0.00000 -0.00169 2.85884 R3 2.49190 -0.00313 0.00141 0.00000 -0.01802 2.47388 R4 2.05348 -0.00007 -0.00051 0.00000 -0.00002 2.05346 R5 2.05568 -0.00004 0.00020 0.00000 -0.00052 2.05516 R6 2.91687 -0.00012 -0.00003 0.00000 0.00099 2.91785 R7 2.05205 0.00013 -0.00017 0.00000 0.00021 2.05226 R8 2.04807 0.00002 -0.00023 0.00000 0.00012 2.04819 R9 2.85186 0.00050 -0.00157 0.00000 0.00416 2.85602 R10 2.03567 -0.00010 0.00001 0.00000 -0.00126 2.03440 R11 2.48354 0.00258 -0.00840 0.00000 0.03399 2.51753 R12 2.02798 0.00018 -0.00026 0.00000 0.00115 2.02913 R13 2.03140 -0.00020 0.00016 0.00000 -0.00160 2.02980 R14 2.02865 -0.00005 -0.00009 0.00000 -0.00035 2.02830 R15 2.02712 0.00000 0.00024 0.00000 -0.00123 2.02588 A1 1.99304 0.00044 0.00007 0.00000 0.00200 1.99503 A2 2.07370 0.00016 0.00251 0.00000 -0.00257 2.07113 A3 2.21458 -0.00051 -0.00163 0.00000 -0.00083 2.21375 A4 1.90010 -0.00032 -0.00008 0.00000 -0.00320 1.89690 A5 1.89180 0.00046 0.00167 0.00000 -0.00133 1.89047 A6 2.01067 -0.00040 -0.00292 0.00000 0.00498 2.01565 A7 1.85689 -0.00002 0.00056 0.00000 0.00031 1.85720 A8 1.89527 0.00039 0.00148 0.00000 -0.00181 1.89346 A9 1.90312 -0.00009 -0.00047 0.00000 0.00073 1.90386 A10 1.90239 -0.00001 0.00200 0.00000 -0.00251 1.89988 A11 1.91496 -0.00003 -0.00065 0.00000 -0.00330 1.91166 A12 1.93434 -0.00043 -0.00222 0.00000 0.00354 1.93789 A13 1.88396 -0.00012 0.00041 0.00000 -0.00102 1.88294 A14 1.91039 0.00042 -0.00043 0.00000 0.00259 1.91298 A15 1.91702 0.00017 0.00096 0.00000 0.00055 1.91757 A16 2.01473 0.00005 0.00030 0.00000 -0.00042 2.01431 A17 2.17802 0.00000 -0.00083 0.00000 -0.00288 2.17514 A18 2.08799 0.00006 0.00199 0.00000 0.00298 2.09097 A19 2.12803 -0.00013 0.00010 0.00000 -0.00146 2.12657 A20 2.12636 0.00003 0.00042 0.00000 0.00083 2.12718 A21 2.02875 0.00010 -0.00051 0.00000 0.00057 2.02932 A22 2.11530 -0.00005 -0.00057 0.00000 0.00187 2.11717 A23 2.14559 -0.00037 0.00144 0.00000 -0.00821 2.13739 A24 2.02169 0.00046 -0.00051 0.00000 0.00599 2.02768 D1 -1.00215 -0.00077 -0.01208 0.00000 -0.05591 -1.05806 D2 1.01084 -0.00072 -0.01056 0.00000 -0.05794 0.95290 D3 3.14787 -0.00076 -0.01191 0.00000 -0.05454 3.09333 D4 2.07242 0.00075 0.04394 0.00000 0.09994 2.17236 D5 -2.19779 0.00080 0.04545 0.00000 0.09791 -2.09987 D6 -0.06075 0.00076 0.04410 0.00000 0.10131 0.04056 D7 -0.05106 0.00155 0.04085 0.00000 0.11212 0.06106 D8 3.12944 -0.00001 0.01511 0.00000 0.02469 -3.12906 D9 3.16032 -0.00004 -0.01750 0.00000 -0.04994 3.11038 D10 0.05763 -0.00160 -0.04325 0.00000 -0.13736 -0.07973 D11 -0.98955 -0.00012 -0.01061 0.00000 -0.01829 -1.00784 D12 1.07000 -0.00028 -0.00931 0.00000 -0.02289 1.04711 D13 -3.09312 -0.00037 -0.00998 0.00000 -0.02209 -3.11521 D14 -3.12531 0.00027 -0.00961 0.00000 -0.01617 -3.14148 D15 -1.06576 0.00010 -0.00831 0.00000 -0.02077 -1.08653 D16 1.05430 0.00001 -0.00898 0.00000 -0.01997 1.03434 D17 1.14141 0.00013 -0.01082 0.00000 -0.01595 1.12546 D18 -3.08223 -0.00003 -0.00952 0.00000 -0.02055 -3.10278 D19 -0.96217 -0.00012 -0.01019 0.00000 -0.01974 -0.98191 D20 1.08016 0.00093 0.03077 0.00000 0.10039 1.18055 D21 -1.98579 -0.00062 -0.01397 0.00000 -0.05559 -2.04138 D22 -1.01865 0.00093 0.02996 0.00000 0.09958 -0.91906 D23 2.19858 -0.00061 -0.01477 0.00000 -0.05639 2.14219 D24 -3.08417 0.00072 0.02914 0.00000 0.09894 -2.98523 D25 0.13306 -0.00082 -0.01559 0.00000 -0.05704 0.07602 D26 -3.18266 0.00083 0.02456 0.00000 0.06796 -3.11470 D27 -0.05180 0.00087 0.02605 0.00000 0.09554 0.04374 D28 0.03753 -0.00077 -0.02192 0.00000 -0.09427 -0.05674 D29 3.16838 -0.00073 -0.02043 0.00000 -0.06669 3.10170 Item Value Threshold Converged? Maximum Force 0.027250 0.000450 NO RMS Force 0.003671 0.000300 NO Maximum Displacement 0.036831 0.001800 NO RMS Displacement 0.012549 0.001200 NO Predicted change in Energy=-7.671874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443578 1.737840 -1.522360 2 1 0 -0.617177 1.900851 -1.603165 3 6 0 0.828274 0.333829 -1.110738 4 1 0 0.400649 0.128168 -0.133173 5 1 0 0.363313 -0.364663 -1.802597 6 6 0 2.345033 0.050983 -1.050994 7 1 0 2.778722 0.254843 -2.025557 8 1 0 2.809925 0.717477 -0.333777 9 6 0 2.614172 -1.385670 -0.666632 10 1 0 2.323009 -2.121487 -1.396549 11 6 0 3.248318 -1.766815 0.441250 12 1 0 3.436993 -2.801291 0.658599 13 1 0 3.585875 -1.057780 1.174099 14 6 0 1.255659 2.704881 -1.867544 15 1 0 0.882849 3.664090 -2.172458 16 1 0 2.322041 2.604580 -1.822114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076246 0.000000 3 C 1.512835 2.188007 0.000000 4 H 2.126671 2.517788 1.086643 0.000000 5 H 2.122615 2.476629 1.087543 1.741050 0.000000 6 C 2.585188 3.535759 1.544062 2.151507 2.159834 7 H 2.811651 3.797353 2.155778 3.041775 2.503537 8 H 2.837862 3.841451 2.162820 2.488400 3.051945 9 C 3.898725 4.703183 2.518598 2.734221 2.720154 10 H 4.294472 4.986641 2.888684 3.217535 2.663027 11 C 4.899483 5.707317 3.560616 3.468449 3.914605 12 H 5.858397 6.607724 4.445778 4.292786 4.630567 13 H 4.996039 5.842290 3.842059 3.641579 4.441401 14 C 1.309120 2.055207 2.525332 3.221574 3.197280 15 H 2.079910 2.383942 3.495836 4.110225 4.078917 16 H 2.090386 3.030210 2.809574 3.560462 3.557161 6 7 8 9 10 6 C 0.000000 7 H 1.086010 0.000000 8 H 1.083853 1.754173 0.000000 9 C 1.511338 2.136595 2.138302 0.000000 10 H 2.199891 2.500054 3.070226 1.076560 0.000000 11 C 2.519347 3.223780 2.639046 1.332222 2.087940 12 H 3.500079 4.120433 3.709413 2.106479 2.434487 13 H 2.778504 3.551377 2.455061 2.107133 3.055247 14 C 2.982727 2.889183 2.952619 4.474411 4.965371 15 H 4.055885 3.903701 3.972014 5.546626 6.012404 16 H 2.667584 2.402334 2.452414 4.164441 4.745188 11 12 13 14 15 11 C 0.000000 12 H 1.073768 0.000000 13 H 1.074125 1.824208 0.000000 14 C 5.412697 6.438754 5.370207 0.000000 15 H 6.474692 7.505976 6.387633 1.073332 0.000000 16 H 5.008981 6.051486 4.897698 1.072052 1.821147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.007338 0.449261 -0.197647 2 1 0 -2.657415 1.283115 -0.398622 3 6 0 -0.543729 0.814311 -0.082512 4 1 0 -0.218589 1.250081 -1.023353 5 1 0 -0.444201 1.594828 0.668245 6 6 0 0.405787 -0.350683 0.271520 7 1 0 0.085991 -0.790874 1.211403 8 1 0 0.341357 -1.115871 -0.493381 9 6 0 1.832664 0.131452 0.396857 10 1 0 2.028636 0.782658 1.231427 11 6 0 2.836460 -0.263046 -0.385179 12 1 0 3.839921 0.090762 -0.240732 13 1 0 2.684612 -0.940736 -1.204583 14 6 0 -2.541649 -0.727347 0.011882 15 1 0 -3.600870 -0.881140 -0.068357 16 1 0 -1.952616 -1.596510 0.228428 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6475018 1.5291204 1.4409309 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9971280734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004438 0.000372 -0.001230 Ang= 0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003954 -0.000004 -0.000189 Ang= -0.45 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.689932740 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0019 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 -0.005913704 -0.009480373 -0.006921278 2 1 -0.000819750 0.000324120 0.002900235 3 6 -0.000890890 0.000177783 0.003552971 4 1 0.000015456 -0.000577687 0.000002812 5 1 -0.000028592 0.000118908 -0.000174082 6 6 -0.002365386 0.000569979 0.001807080 7 1 0.000425473 -0.000851434 0.000200081 8 1 0.000041709 -0.000029794 0.000061706 9 6 0.017688953 -0.003690123 0.012149881 10 1 -0.002762197 -0.000947359 0.002064600 11 6 -0.012681499 0.004793952 -0.015388740 12 1 -0.000177843 0.000271728 -0.000754332 13 1 -0.000040880 0.000642889 -0.000433473 14 6 0.006397093 0.008405430 0.003313413 15 1 0.000307204 -0.000089086 -0.000797090 16 1 0.000804853 0.000361067 -0.001583786 ------------------------------------------------------------------- Cartesian Forces: Max 0.017688953 RMS 0.005085321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021558928 RMS 0.003036760 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 14 13 17 16 18 15 ITU= 0 -1 -1 1 -1 0 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79399. Iteration 1 RMS(Cart)= 0.01681862 RMS(Int)= 0.00024458 Iteration 2 RMS(Cart)= 0.00031883 RMS(Int)= 0.00003889 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03381 0.00064 0.00124 0.00000 0.00124 2.03505 R2 2.85884 0.00020 0.00001 0.00000 0.00001 2.85885 R3 2.47388 0.01082 0.01617 0.00000 0.01617 2.49005 R4 2.05346 0.00011 -0.00066 0.00000 -0.00066 2.05279 R5 2.05516 0.00005 0.00067 0.00000 0.00067 2.05583 R6 2.91785 -0.00002 -0.00083 0.00000 -0.00083 2.91703 R7 2.05226 -0.00017 -0.00039 0.00000 -0.00039 2.05187 R8 2.04819 0.00004 -0.00040 0.00000 -0.00040 2.04779 R9 2.85602 -0.00126 -0.00538 0.00000 -0.00538 2.85064 R10 2.03440 -0.00001 0.00102 0.00000 0.00102 2.03542 R11 2.51753 -0.02156 -0.03811 0.00000 -0.03811 2.47943 R12 2.02913 -0.00045 -0.00126 0.00000 -0.00126 2.02787 R13 2.02980 0.00012 0.00148 0.00000 0.00148 2.03128 R14 2.02830 0.00004 0.00016 0.00000 0.00016 2.02846 R15 2.02588 0.00070 0.00129 0.00000 0.00129 2.02718 A1 1.99503 -0.00056 -0.00149 0.00000 -0.00140 1.99363 A2 2.07113 0.00081 0.00536 0.00000 0.00545 2.07657 A3 2.21375 -0.00009 -0.00150 0.00000 -0.00141 2.21234 A4 1.89690 0.00091 0.00244 0.00000 0.00243 1.89933 A5 1.89047 0.00021 0.00327 0.00000 0.00328 1.89375 A6 2.01565 -0.00150 -0.00782 0.00000 -0.00782 2.00783 A7 1.85720 -0.00025 0.00049 0.00000 0.00049 1.85769 A8 1.89346 0.00021 0.00340 0.00000 0.00340 1.89686 A9 1.90386 0.00049 -0.00121 0.00000 -0.00121 1.90265 A10 1.89988 0.00051 0.00463 0.00000 0.00464 1.90451 A11 1.91166 0.00000 0.00176 0.00000 0.00176 1.91342 A12 1.93789 0.00014 -0.00575 0.00000 -0.00575 1.93214 A13 1.88294 0.00007 0.00136 0.00000 0.00136 1.88430 A14 1.91298 -0.00078 -0.00262 0.00000 -0.00262 1.91036 A15 1.91757 0.00006 0.00084 0.00000 0.00084 1.91841 A16 2.01431 0.00110 0.00073 0.00000 0.00088 2.01520 A17 2.17514 -0.00014 0.00120 0.00000 0.00135 2.17649 A18 2.09097 -0.00079 0.00027 0.00000 0.00042 2.09139 A19 2.12657 -0.00038 0.00129 0.00000 0.00130 2.12787 A20 2.12718 -0.00055 -0.00010 0.00000 -0.00009 2.12709 A21 2.02932 0.00094 -0.00112 0.00000 -0.00111 2.02821 A22 2.11717 -0.00012 -0.00224 0.00000 -0.00220 2.11498 A23 2.13739 0.00107 0.00842 0.00000 0.00847 2.14585 A24 2.02768 -0.00087 -0.00544 0.00000 -0.00539 2.02229 D1 -1.05806 0.00105 0.02841 0.00000 0.02842 -1.02964 D2 0.95290 0.00135 0.03203 0.00000 0.03203 0.98493 D3 3.09333 0.00111 0.02754 0.00000 0.02755 3.12088 D4 2.17236 -0.00119 -0.02119 0.00000 -0.02120 2.15116 D5 -2.09987 -0.00089 -0.01757 0.00000 -0.01758 -2.11746 D6 0.04056 -0.00113 -0.02206 0.00000 -0.02206 0.01849 D7 0.06106 -0.00182 -0.03494 0.00000 -0.03493 0.02613 D8 -3.12906 0.00006 0.00039 0.00000 0.00041 -3.12865 D9 3.11038 0.00044 0.01648 0.00000 0.01647 3.12685 D10 -0.07973 0.00232 0.05182 0.00000 0.05180 -0.02793 D11 -1.00784 -0.00007 0.00048 0.00000 0.00048 -1.00735 D12 1.04711 0.00030 0.00585 0.00000 0.00585 1.05296 D13 -3.11521 0.00047 0.00433 0.00000 0.00433 -3.11087 D14 -3.14148 -0.00039 0.00012 0.00000 0.00012 -3.14136 D15 -1.08653 -0.00001 0.00549 0.00000 0.00549 -1.08104 D16 1.03434 0.00016 0.00397 0.00000 0.00397 1.03831 D17 1.12546 -0.00047 -0.00166 0.00000 -0.00166 1.12380 D18 -3.10278 -0.00010 0.00371 0.00000 0.00371 -3.09907 D19 -0.98191 0.00007 0.00219 0.00000 0.00219 -0.97972 D20 1.18055 -0.00122 -0.03898 0.00000 -0.03898 1.14157 D21 -2.04138 0.00111 0.02565 0.00000 0.02564 -2.01574 D22 -0.91906 -0.00144 -0.03941 0.00000 -0.03941 -0.95847 D23 2.14219 0.00089 0.02522 0.00000 0.02522 2.16741 D24 -2.98523 -0.00108 -0.03999 0.00000 -0.03998 -3.02522 D25 0.07602 0.00124 0.02464 0.00000 0.02464 0.10066 D26 -3.11470 -0.00107 -0.02145 0.00000 -0.02145 -3.13615 D27 0.04374 -0.00144 -0.04137 0.00000 -0.04137 0.00237 D28 -0.05674 0.00144 0.04583 0.00000 0.04583 -0.01091 D29 3.10170 0.00107 0.02591 0.00000 0.02591 3.12761 Item Value Threshold Converged? Maximum Force 0.021559 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.055062 0.001800 NO RMS Displacement 0.016934 0.001200 NO Predicted change in Energy=-4.496601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444730 1.723455 -1.528583 2 1 0 -0.617873 1.889459 -1.583668 3 6 0 0.833333 0.322076 -1.111680 4 1 0 0.406758 0.116237 -0.134084 5 1 0 0.375366 -0.383025 -1.802059 6 6 0 2.352617 0.055111 -1.054368 7 1 0 2.786561 0.259030 -2.028576 8 1 0 2.812980 0.724042 -0.336814 9 6 0 2.628246 -1.377720 -0.671520 10 1 0 2.306816 -2.117734 -1.385104 11 6 0 3.230135 -1.753489 0.432120 12 1 0 3.407856 -2.787463 0.657647 13 1 0 3.575717 -1.042538 1.160505 14 6 0 1.261869 2.703541 -1.857202 15 1 0 0.886301 3.664458 -2.153524 16 1 0 2.329819 2.604397 -1.836799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076901 0.000000 3 C 1.512840 2.187570 0.000000 4 H 2.128196 2.509079 1.086292 0.000000 5 H 2.125290 2.489659 1.087899 1.741375 0.000000 6 C 2.578427 3.531119 1.543625 2.153375 2.158826 7 H 2.806903 3.800843 2.158650 3.045152 2.505476 8 H 2.833328 3.831918 2.163561 2.490066 3.051967 9 C 3.888391 4.695078 2.510928 2.730523 2.709798 10 H 4.271145 4.964960 2.863317 3.188401 2.629367 11 C 4.867440 5.669359 3.526464 3.433354 3.875491 12 H 5.823066 6.565332 4.407711 4.250283 4.585572 13 H 4.968399 5.806314 3.813878 3.614003 4.410668 14 C 1.317679 2.066635 2.531961 3.224049 3.211825 15 H 2.086392 2.395391 3.501395 4.110714 4.094717 16 H 2.103478 3.043698 2.823873 3.576079 3.570124 6 7 8 9 10 6 C 0.000000 7 H 1.085804 0.000000 8 H 1.083644 1.754705 0.000000 9 C 1.508492 2.132044 2.136248 0.000000 10 H 2.198350 2.508629 3.070961 1.077098 0.000000 11 C 2.500144 3.209675 2.627439 1.312057 2.070626 12 H 3.482061 4.108883 3.697769 2.088505 2.415296 13 H 2.757982 3.533706 2.438141 2.089585 3.040770 14 C 2.974636 2.886120 2.938698 4.464249 4.955753 15 H 4.047915 3.901735 3.957092 5.536630 6.003506 16 H 2.666754 2.397110 2.453392 4.159830 4.743741 11 12 13 14 15 11 C 0.000000 12 H 1.073102 0.000000 13 H 1.074907 1.823680 0.000000 14 C 5.383325 6.409435 5.337935 0.000000 15 H 6.444631 7.475842 6.353861 1.073415 0.000000 16 H 4.994971 6.037928 4.882235 1.072736 1.818733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997323 0.460446 -0.186613 2 1 0 -2.640289 1.294917 -0.410152 3 6 0 -0.531535 0.818225 -0.076407 4 1 0 -0.205795 1.255206 -1.016072 5 1 0 -0.421266 1.593864 0.678410 6 6 0 0.403977 -0.359160 0.271959 7 1 0 0.084410 -0.801647 1.210604 8 1 0 0.333991 -1.119565 -0.496917 9 6 0 1.830961 0.113142 0.399226 10 1 0 2.023860 0.789496 1.214993 11 6 0 2.812925 -0.255453 -0.389050 12 1 0 3.814516 0.105448 -0.254458 13 1 0 2.660057 -0.938484 -1.204846 14 6 0 -2.535391 -0.727494 0.001953 15 1 0 -3.594418 -0.878361 -0.087041 16 1 0 -1.956749 -1.599107 0.239075 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5853388 1.5441836 1.4531870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4889924117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000886 0.000080 -0.000253 Ang= 0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003552 -0.000293 0.000977 Ang= -0.42 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.690849311 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0017 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 0.000776340 -0.000297117 -0.004386588 2 1 0.000122517 0.000799418 0.001279563 3 6 0.000397760 0.000888262 0.000580953 4 1 0.000121825 -0.000241599 0.000209236 5 1 -0.000097985 0.000319410 -0.000016091 6 6 -0.001463301 -0.000063836 0.000520776 7 1 -0.000143249 -0.000021741 -0.000028260 8 1 0.000056057 0.000126142 0.000058418 9 6 0.000811187 0.001256608 -0.005605631 10 1 -0.000865487 -0.000103181 0.000629701 11 6 0.001987072 -0.001685422 0.004947946 12 1 -0.000184296 -0.000290188 0.000156350 13 1 -0.000096705 -0.000056851 -0.000141131 14 6 -0.001126181 -0.000186692 0.002089956 15 1 -0.000149978 -0.000072221 -0.000208358 16 1 -0.000145578 -0.000370992 -0.000086841 ------------------------------------------------------------------- Cartesian Forces: Max 0.005605631 RMS 0.001431566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005539507 RMS 0.000806964 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 14 13 17 16 18 15 19 ITU= 0 0 -1 -1 1 -1 0 0 -1 -1 1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00238 0.00247 0.02185 0.02377 Eigenvalues --- 0.02990 0.03355 0.03908 0.04225 0.04826 Eigenvalues --- 0.05144 0.05281 0.05369 0.08923 0.09561 Eigenvalues --- 0.12344 0.13274 0.14099 0.15763 0.15973 Eigenvalues --- 0.16021 0.16063 0.16424 0.20866 0.21696 Eigenvalues --- 0.21745 0.24216 0.27667 0.28357 0.29663 Eigenvalues --- 0.36888 0.36976 0.37082 0.37193 0.37214 Eigenvalues --- 0.37221 0.37229 0.37232 0.37235 0.37508 Eigenvalues --- 0.69427 0.75348 RFO step: Lambda=-2.45712191D-04 EMin= 1.32535751D-03 Quartic linear search produced a step of -0.00032. Iteration 1 RMS(Cart)= 0.01228156 RMS(Int)= 0.00012560 Iteration 2 RMS(Cart)= 0.00016854 RMS(Int)= 0.00006036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03505 -0.00006 0.00000 -0.00001 -0.00001 2.03504 R2 2.85885 0.00038 0.00000 0.00073 0.00073 2.85958 R3 2.49005 -0.00180 0.00000 -0.00187 -0.00187 2.48818 R4 2.05279 0.00019 0.00000 0.00046 0.00046 2.05326 R5 2.05583 -0.00016 0.00000 -0.00031 -0.00031 2.05552 R6 2.91703 0.00026 0.00000 0.00037 0.00037 2.91740 R7 2.05187 -0.00004 0.00000 0.00014 0.00014 2.05201 R8 2.04779 0.00014 0.00000 0.00036 0.00036 2.04816 R9 2.85064 0.00113 0.00000 0.00313 0.00313 2.85376 R10 2.03542 -0.00009 0.00000 -0.00029 -0.00029 2.03513 R11 2.47943 0.00554 0.00000 0.00765 0.00764 2.48707 R12 2.02787 0.00028 0.00000 0.00061 0.00061 2.02848 R13 2.03128 -0.00016 0.00000 -0.00050 -0.00050 2.03078 R14 2.02846 0.00005 0.00000 0.00007 0.00007 2.02853 R15 2.02718 -0.00011 0.00000 0.00000 0.00000 2.02717 A1 1.99363 0.00032 0.00000 0.00208 0.00184 1.99547 A2 2.07657 -0.00049 0.00000 -0.00158 -0.00183 2.07475 A3 2.21234 0.00020 0.00000 0.00087 0.00063 2.21296 A4 1.89933 0.00003 0.00000 -0.00050 -0.00050 1.89883 A5 1.89375 -0.00049 0.00000 -0.00056 -0.00056 1.89318 A6 2.00783 0.00074 0.00000 0.00166 0.00166 2.00949 A7 1.85769 0.00011 0.00000 -0.00009 -0.00009 1.85761 A8 1.89686 -0.00047 0.00000 -0.00150 -0.00150 1.89536 A9 1.90265 0.00004 0.00000 0.00087 0.00087 1.90352 A10 1.90451 -0.00043 0.00000 -0.00205 -0.00205 1.90247 A11 1.91342 -0.00027 0.00000 -0.00046 -0.00046 1.91295 A12 1.93214 0.00109 0.00000 0.00311 0.00311 1.93525 A13 1.88430 0.00017 0.00000 -0.00073 -0.00073 1.88357 A14 1.91036 -0.00028 0.00000 0.00065 0.00065 1.91101 A15 1.91841 -0.00031 0.00000 -0.00062 -0.00062 1.91779 A16 2.01520 -0.00011 0.00000 0.00155 0.00141 2.01661 A17 2.17649 0.00054 0.00000 0.00143 0.00129 2.17778 A18 2.09139 -0.00041 0.00000 -0.00256 -0.00270 2.08869 A19 2.12787 0.00002 0.00000 -0.00075 -0.00075 2.12712 A20 2.12709 -0.00008 0.00000 -0.00099 -0.00099 2.12610 A21 2.02821 0.00006 0.00000 0.00174 0.00174 2.02996 A22 2.11498 0.00004 0.00000 0.00044 0.00041 2.11539 A23 2.14585 -0.00036 0.00000 -0.00214 -0.00216 2.14369 A24 2.02229 0.00032 0.00000 0.00184 0.00182 2.02410 D1 -1.02964 0.00053 0.00000 0.02220 0.02222 -1.00742 D2 0.98493 0.00042 0.00000 0.02153 0.02155 1.00648 D3 3.12088 0.00061 0.00000 0.02339 0.02341 -3.13890 D4 2.15116 -0.00049 0.00000 -0.01980 -0.01981 2.13135 D5 -2.11746 -0.00060 0.00000 -0.02047 -0.02049 -2.13794 D6 0.01849 -0.00041 0.00000 -0.01861 -0.01863 -0.00014 D7 0.02613 -0.00073 0.00000 -0.02781 -0.02779 -0.00166 D8 -3.12865 -0.00037 0.00000 -0.01470 -0.01467 3.13986 D9 3.12685 0.00035 0.00000 0.01605 0.01602 -3.14031 D10 -0.02793 0.00071 0.00000 0.02916 0.02914 0.00122 D11 -1.00735 0.00016 0.00000 -0.00361 -0.00361 -1.01096 D12 1.05296 -0.00004 0.00000 -0.00597 -0.00597 1.04700 D13 -3.11087 0.00010 0.00000 -0.00504 -0.00504 -3.11591 D14 -3.14136 -0.00003 0.00000 -0.00296 -0.00296 3.13887 D15 -1.08104 -0.00023 0.00000 -0.00532 -0.00532 -1.08636 D16 1.03831 -0.00009 0.00000 -0.00439 -0.00439 1.03392 D17 1.12380 0.00007 0.00000 -0.00251 -0.00251 1.12129 D18 -3.09907 -0.00013 0.00000 -0.00487 -0.00487 -3.10394 D19 -0.97972 0.00001 0.00000 -0.00394 -0.00394 -0.98366 D20 1.14157 -0.00049 0.00000 -0.01063 -0.01064 1.13092 D21 -2.01574 0.00032 0.00000 0.02052 0.02054 -1.99520 D22 -0.95847 -0.00046 0.00000 -0.01047 -0.01048 -0.96895 D23 2.16741 0.00035 0.00000 0.02068 0.02069 2.18811 D24 -3.02522 -0.00032 0.00000 -0.00959 -0.00961 -3.03483 D25 0.10066 0.00050 0.00000 0.02155 0.02157 0.12224 D26 -3.13615 -0.00064 0.00000 -0.01827 -0.01825 3.12878 D27 0.00237 -0.00041 0.00000 -0.01850 -0.01848 -0.01611 D28 -0.01091 0.00021 0.00000 0.01418 0.01416 0.00325 D29 3.12761 0.00045 0.00000 0.01395 0.01394 3.14154 Item Value Threshold Converged? Maximum Force 0.005540 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.039722 0.001800 NO RMS Displacement 0.012259 0.001200 NO Predicted change in Energy=-1.239016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444990 1.720389 -1.536965 2 1 0 -0.617511 1.893117 -1.567930 3 6 0 0.837029 0.319411 -1.120538 4 1 0 0.413983 0.114065 -0.141035 5 1 0 0.376710 -0.386162 -1.808606 6 6 0 2.356630 0.052476 -1.066292 7 1 0 2.785978 0.253135 -2.043292 8 1 0 2.818974 0.726073 -0.354107 9 6 0 2.638094 -1.379106 -0.676553 10 1 0 2.307513 -2.125257 -1.379248 11 6 0 3.227241 -1.751208 0.439945 12 1 0 3.394071 -2.785090 0.675524 13 1 0 3.570602 -1.036115 1.164929 14 6 0 1.258936 2.707181 -1.849063 15 1 0 0.881185 3.671165 -2.132504 16 1 0 2.326808 2.605761 -1.837974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076895 0.000000 3 C 1.513224 2.189155 0.000000 4 H 2.128347 2.503006 1.086537 0.000000 5 H 2.125090 2.498302 1.087734 1.741382 0.000000 6 C 2.580278 3.533428 1.543821 2.152620 2.159518 7 H 2.808811 3.807787 2.157375 3.043729 2.503667 8 H 2.832599 3.826851 2.163538 2.490771 3.052424 9 C 3.893184 4.701166 2.515138 2.731851 2.716863 10 H 4.275845 4.973800 2.864551 3.183267 2.633780 11 C 4.868375 5.665226 3.526426 3.425084 3.878771 12 H 5.821642 6.558315 4.404795 4.237073 4.585872 13 H 4.966689 5.795620 3.812248 3.604539 4.411950 14 C 1.316689 2.064652 2.531837 3.218005 3.216944 15 H 2.085775 2.392966 3.501468 4.103314 4.101378 16 H 2.101363 3.041348 2.821622 3.570301 3.571463 6 7 8 9 10 6 C 0.000000 7 H 1.085879 0.000000 8 H 1.083837 1.754454 0.000000 9 C 1.510147 2.134024 2.137398 0.000000 10 H 2.200653 2.515280 3.072880 1.076942 0.000000 11 C 2.505991 3.221580 2.633273 1.316101 2.072504 12 H 3.487404 4.122202 3.703936 2.091985 2.416210 13 H 2.763531 3.545488 2.444938 2.092432 3.042115 14 C 2.977435 2.896881 2.931450 4.469295 4.967161 15 H 4.050760 3.913965 3.948581 5.541819 6.016669 16 H 2.667517 2.405793 2.444855 4.162326 4.753244 11 12 13 14 15 11 C 0.000000 12 H 1.073425 0.000000 13 H 1.074643 1.824718 0.000000 14 C 5.384331 6.410723 5.332937 0.000000 15 H 6.443881 7.475482 6.345433 1.073452 0.000000 16 H 4.998287 6.043012 4.881364 1.072734 1.819796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997993 0.461739 -0.182919 2 1 0 -2.637622 1.290230 -0.436258 3 6 0 -0.531111 0.817078 -0.074132 4 1 0 -0.203545 1.244523 -1.017824 5 1 0 -0.420619 1.599813 0.673051 6 6 0 0.403436 -0.358167 0.284762 7 1 0 0.083474 -0.788764 1.228872 8 1 0 0.328546 -1.127441 -0.475048 9 6 0 1.834608 0.109001 0.403279 10 1 0 2.032314 0.801220 1.204247 11 6 0 2.812328 -0.256185 -0.398484 12 1 0 3.812504 0.114492 -0.278116 13 1 0 2.653761 -0.944591 -1.208305 14 6 0 -2.536957 -0.726275 -0.004560 15 1 0 -3.594807 -0.877925 -0.105823 16 1 0 -1.959871 -1.594711 0.247531 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5356507 1.5420247 1.4524916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3563737303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001569 -0.000136 0.000212 Ang= 0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.690969924 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0018 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 0.000218036 0.000250828 -0.000013795 2 1 0.000049471 -0.000047826 -0.000046187 3 6 0.000020238 0.000011668 0.000028540 4 1 -0.000008776 -0.000001996 0.000007455 5 1 -0.000000114 0.000002950 0.000009882 6 6 -0.000012534 -0.000128853 0.000061761 7 1 0.000030767 -0.000040142 0.000012888 8 1 -0.000007462 -0.000018794 0.000023642 9 6 -0.000007455 0.000049365 -0.000058861 10 1 -0.000028986 0.000031893 -0.000018947 11 6 0.000052507 0.000101991 -0.000001996 12 1 -0.000061522 0.000028808 -0.000041343 13 1 -0.000012842 0.000000587 -0.000014026 14 6 -0.000136115 -0.000188980 0.000018241 15 1 -0.000020716 -0.000030491 0.000028288 16 1 -0.000074496 -0.000021009 0.000004458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250828 RMS 0.000069843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335313 RMS 0.000061049 Search for a local minimum. Step number 20 out of a maximum of 78 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 10 11 14 13 17 16 18 15 19 20 DE= -1.21D-04 DEPred=-1.24D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 1.0607D-01 2.6429D-01 Trust test= 9.73D-01 RLast= 8.81D-02 DXMaxT set to 1.06D-01 ITU= 1 0 0 -1 -1 1 -1 0 0 -1 -1 1 0 -1 0 1 1 0 1 0 Eigenvalues --- 0.00139 0.00239 0.00255 0.02195 0.02393 Eigenvalues --- 0.02994 0.03349 0.03914 0.04203 0.04853 Eigenvalues --- 0.05144 0.05286 0.05374 0.08956 0.09576 Eigenvalues --- 0.12385 0.13286 0.14286 0.15756 0.15965 Eigenvalues --- 0.15997 0.16055 0.16369 0.20935 0.21695 Eigenvalues --- 0.21887 0.24150 0.27914 0.28410 0.29671 Eigenvalues --- 0.36906 0.36965 0.37065 0.37206 0.37216 Eigenvalues --- 0.37223 0.37229 0.37232 0.37236 0.37493 Eigenvalues --- 0.69228 0.73719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-4.81818208D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98394 0.01606 Iteration 1 RMS(Cart)= 0.00364144 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03504 -0.00006 0.00000 -0.00016 -0.00016 2.03488 R2 2.85958 -0.00004 -0.00001 -0.00017 -0.00018 2.85939 R3 2.48818 -0.00034 0.00003 -0.00056 -0.00053 2.48766 R4 2.05326 0.00001 -0.00001 0.00008 0.00007 2.05333 R5 2.05552 -0.00001 0.00001 -0.00004 -0.00004 2.05548 R6 2.91740 -0.00005 -0.00001 -0.00025 -0.00025 2.91715 R7 2.05201 -0.00001 0.00000 0.00000 0.00000 2.05201 R8 2.04816 0.00000 -0.00001 0.00002 0.00001 2.04817 R9 2.85376 -0.00025 -0.00005 -0.00089 -0.00094 2.85283 R10 2.03513 0.00000 0.00000 0.00000 0.00001 2.03513 R11 2.48707 -0.00010 -0.00012 0.00011 -0.00001 2.48706 R12 2.02848 -0.00005 -0.00001 -0.00013 -0.00014 2.02834 R13 2.03078 -0.00001 0.00001 -0.00006 -0.00005 2.03073 R14 2.02853 -0.00003 0.00000 -0.00007 -0.00007 2.02846 R15 2.02717 -0.00007 0.00000 -0.00022 -0.00022 2.02696 A1 1.99547 -0.00006 -0.00003 -0.00048 -0.00051 1.99496 A2 2.07475 -0.00001 0.00003 0.00005 0.00008 2.07483 A3 2.21296 0.00007 -0.00001 0.00043 0.00043 2.21339 A4 1.89883 0.00000 0.00001 0.00016 0.00017 1.89900 A5 1.89318 -0.00002 0.00001 -0.00031 -0.00030 1.89288 A6 2.00949 0.00004 -0.00003 0.00033 0.00030 2.00979 A7 1.85761 0.00000 0.00000 -0.00016 -0.00016 1.85744 A8 1.89536 0.00000 0.00002 0.00016 0.00018 1.89554 A9 1.90352 -0.00002 -0.00001 -0.00021 -0.00022 1.90330 A10 1.90247 0.00005 0.00003 0.00025 0.00029 1.90275 A11 1.91295 0.00002 0.00001 0.00022 0.00023 1.91318 A12 1.93525 -0.00006 -0.00005 -0.00028 -0.00033 1.93491 A13 1.88357 0.00000 0.00001 0.00016 0.00018 1.88375 A14 1.91101 -0.00003 -0.00001 -0.00039 -0.00040 1.91060 A15 1.91779 0.00002 0.00001 0.00005 0.00006 1.91785 A16 2.01661 0.00000 -0.00002 -0.00023 -0.00025 2.01636 A17 2.17778 -0.00009 -0.00002 -0.00033 -0.00035 2.17743 A18 2.08869 0.00009 0.00004 0.00055 0.00059 2.08929 A19 2.12712 -0.00006 0.00001 -0.00038 -0.00037 2.12675 A20 2.12610 0.00002 0.00002 0.00017 0.00018 2.12629 A21 2.02996 0.00005 -0.00003 0.00021 0.00018 2.03014 A22 2.11539 -0.00003 -0.00001 -0.00012 -0.00013 2.11527 A23 2.14369 -0.00002 0.00003 -0.00003 0.00000 2.14369 A24 2.02410 0.00004 -0.00003 0.00015 0.00012 2.02423 D1 -1.00742 -0.00001 -0.00036 -0.00518 -0.00554 -1.01296 D2 1.00648 -0.00002 -0.00035 -0.00546 -0.00581 1.00068 D3 -3.13890 -0.00003 -0.00038 -0.00574 -0.00612 3.13817 D4 2.13135 0.00002 0.00032 -0.00512 -0.00480 2.12654 D5 -2.13794 0.00000 0.00033 -0.00540 -0.00507 -2.14301 D6 -0.00014 -0.00001 0.00030 -0.00568 -0.00538 -0.00552 D7 -0.00166 0.00003 0.00045 0.00052 0.00097 -0.00069 D8 3.13986 0.00002 0.00024 0.00002 0.00025 3.14011 D9 -3.14031 0.00000 -0.00026 0.00046 0.00020 -3.14011 D10 0.00122 -0.00001 -0.00047 -0.00005 -0.00051 0.00070 D11 -1.01096 0.00000 0.00006 0.00323 0.00328 -1.00768 D12 1.04700 0.00003 0.00010 0.00370 0.00380 1.05079 D13 -3.11591 0.00003 0.00008 0.00373 0.00381 -3.11210 D14 3.13887 -0.00003 0.00005 0.00267 0.00272 3.14159 D15 -1.08636 0.00001 0.00009 0.00315 0.00323 -1.08312 D16 1.03392 0.00001 0.00007 0.00317 0.00324 1.03717 D17 1.12129 -0.00002 0.00004 0.00289 0.00293 1.12422 D18 -3.10394 0.00002 0.00008 0.00336 0.00344 -3.10049 D19 -0.98366 0.00002 0.00006 0.00339 0.00346 -0.98020 D20 1.13092 -0.00001 0.00017 -0.00482 -0.00465 1.12627 D21 -1.99520 0.00000 -0.00033 -0.00381 -0.00414 -1.99934 D22 -0.96895 -0.00002 0.00017 -0.00470 -0.00453 -0.97349 D23 2.18811 -0.00001 -0.00033 -0.00369 -0.00402 2.18409 D24 -3.03483 -0.00001 0.00015 -0.00469 -0.00454 -3.03936 D25 0.12224 0.00000 -0.00035 -0.00368 -0.00403 0.11821 D26 3.12878 -0.00004 0.00029 -0.00091 -0.00061 3.12817 D27 -0.01611 0.00000 0.00030 -0.00050 -0.00021 -0.01632 D28 0.00325 -0.00002 -0.00023 0.00015 -0.00007 0.00318 D29 3.14154 0.00001 -0.00022 0.00056 0.00033 -3.14131 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.015520 0.001800 NO RMS Displacement 0.003642 0.001200 NO Predicted change in Energy=-8.146121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445200 1.719933 -1.539373 2 1 0 -0.617391 1.890445 -1.576143 3 6 0 0.837117 0.320122 -1.119275 4 1 0 0.413834 0.117098 -0.139348 5 1 0 0.376676 -0.386967 -1.805670 6 6 0 2.356481 0.052712 -1.064524 7 1 0 2.786588 0.253673 -2.041127 8 1 0 2.818879 0.725345 -0.351452 9 6 0 2.636740 -1.378975 -0.676227 10 1 0 2.302042 -2.124211 -1.377949 11 6 0 3.228996 -1.751925 0.438333 12 1 0 3.394352 -2.786106 0.673307 13 1 0 3.576058 -1.037483 1.162159 14 6 0 1.258674 2.707543 -1.848926 15 1 0 0.880436 3.670464 -2.135171 16 1 0 2.326551 2.608167 -1.832322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076813 0.000000 3 C 1.513126 2.188661 0.000000 4 H 2.128411 2.504508 1.086575 0.000000 5 H 2.124768 2.495487 1.087713 1.741290 0.000000 6 C 2.580329 3.533119 1.543687 2.152666 2.159223 7 H 2.807805 3.805562 2.157466 3.043908 2.504703 8 H 2.834556 3.829527 2.163593 2.489818 3.052269 9 C 3.892441 4.699821 2.514332 2.732725 2.714334 10 H 4.272161 4.967880 2.861412 3.181655 2.628307 11 C 4.869767 5.667421 3.527124 3.428134 3.877421 12 H 5.822184 6.559286 4.404708 4.239397 4.583401 13 H 4.970301 5.801386 3.814424 3.609244 4.412168 14 C 1.316411 2.064384 2.531774 3.216647 3.218041 15 H 2.085421 2.392586 3.501245 4.102126 4.101841 16 H 2.101014 3.040978 2.821701 3.567922 3.574011 6 7 8 9 10 6 C 0.000000 7 H 1.085878 0.000000 8 H 1.083844 1.754570 0.000000 9 C 1.509651 2.133294 2.137011 0.000000 10 H 2.200044 2.515735 3.072587 1.076946 0.000000 11 C 2.505310 3.219606 2.632266 1.316094 2.072853 12 H 3.486563 4.120410 3.702916 2.091707 2.416382 13 H 2.762971 3.542793 2.443748 2.092510 3.042408 14 C 2.978019 2.897057 2.933560 4.469219 4.965510 15 H 4.051311 3.913659 3.951321 5.541657 6.014367 16 H 2.668475 2.408085 2.445481 4.162940 4.754204 11 12 13 14 15 11 C 0.000000 12 H 1.073352 0.000000 13 H 1.074618 1.824739 0.000000 14 C 5.385219 6.411159 5.334991 0.000000 15 H 6.445228 7.476270 6.348506 1.073414 0.000000 16 H 4.998067 6.042893 4.880466 1.072620 1.819737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998431 0.461303 -0.181491 2 1 0 -2.638521 1.290676 -0.430393 3 6 0 -0.531271 0.816409 -0.077117 4 1 0 -0.205573 1.241113 -1.022734 5 1 0 -0.419134 1.601379 0.667442 6 6 0 0.403889 -0.357597 0.283656 7 1 0 0.084207 -0.787270 1.228280 8 1 0 0.330261 -1.127919 -0.475226 9 6 0 1.833999 0.111150 0.402440 10 1 0 2.029300 0.807952 1.200022 11 6 0 2.813210 -0.257581 -0.395862 12 1 0 3.812675 0.114912 -0.275840 13 1 0 2.656575 -0.950349 -1.202298 14 6 0 -2.537189 -0.726566 -0.003605 15 1 0 -3.595395 -0.877477 -0.101801 16 1 0 -1.959639 -1.595722 0.244424 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5505626 1.5419641 1.4520537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3714003668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000999 0.000029 -0.000061 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.690970478 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0018 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 -0.000027096 -0.000034780 0.000013681 2 1 -0.000016368 0.000011929 -0.000003267 3 6 0.000004544 0.000011551 -0.000023964 4 1 0.000004316 0.000004175 0.000000496 5 1 -0.000005195 -0.000001680 -0.000006754 6 6 -0.000004204 0.000037304 -0.000018236 7 1 -0.000014933 0.000035990 -0.000015137 8 1 0.000005965 -0.000001164 -0.000007485 9 6 0.000023488 -0.000044078 0.000124732 10 1 0.000025787 -0.000011811 0.000013934 11 6 -0.000001658 -0.000019518 -0.000058519 12 1 -0.000005049 -0.000018613 -0.000001274 13 1 -0.000017841 0.000010733 -0.000016239 14 6 0.000015812 0.000048775 0.000014792 15 1 -0.000010340 -0.000002319 -0.000007066 16 1 0.000022774 -0.000026493 -0.000009694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124732 RMS 0.000027091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099687 RMS 0.000021523 Search for a local minimum. Step number 21 out of a maximum of 78 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 10 11 14 13 17 16 18 15 19 20 21 DE= -5.54D-07 DEPred=-8.15D-07 R= 6.80D-01 Trust test= 6.80D-01 RLast= 1.99D-02 DXMaxT set to 1.06D-01 ITU= 0 1 0 0 -1 -1 1 -1 0 0 -1 -1 1 0 -1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00153 0.00239 0.00255 0.02264 0.02398 Eigenvalues --- 0.02994 0.03350 0.03890 0.04228 0.04840 Eigenvalues --- 0.05134 0.05287 0.05429 0.09015 0.09581 Eigenvalues --- 0.12619 0.13296 0.14747 0.15774 0.15887 Eigenvalues --- 0.15968 0.16052 0.16269 0.21158 0.21703 Eigenvalues --- 0.22432 0.24333 0.28277 0.29666 0.30175 Eigenvalues --- 0.36928 0.36964 0.37133 0.37208 0.37221 Eigenvalues --- 0.37226 0.37229 0.37232 0.37329 0.37627 Eigenvalues --- 0.68079 0.74119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-6.29461811D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74921 0.24652 0.00427 Iteration 1 RMS(Cart)= 0.00115385 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03488 0.00002 0.00004 0.00000 0.00003 2.03492 R2 2.85939 0.00000 0.00004 0.00000 0.00005 2.85944 R3 2.48766 0.00003 0.00014 -0.00011 0.00003 2.48769 R4 2.05333 0.00000 -0.00002 0.00000 -0.00002 2.05331 R5 2.05548 0.00001 0.00001 0.00000 0.00001 2.05549 R6 2.91715 0.00001 0.00006 -0.00002 0.00005 2.91719 R7 2.05201 0.00001 0.00000 0.00001 0.00002 2.05203 R8 2.04817 0.00000 0.00000 0.00000 -0.00001 2.04816 R9 2.85283 0.00010 0.00022 0.00005 0.00027 2.85309 R10 2.03513 -0.00001 0.00000 -0.00001 -0.00001 2.03512 R11 2.48706 -0.00007 -0.00003 -0.00006 -0.00009 2.48697 R12 2.02834 0.00002 0.00003 0.00000 0.00003 2.02837 R13 2.03073 -0.00001 0.00001 -0.00002 -0.00001 2.03072 R14 2.02846 0.00000 0.00002 -0.00001 0.00001 2.02847 R15 2.02696 0.00002 0.00005 -0.00001 0.00005 2.02700 A1 1.99496 0.00003 0.00012 0.00004 0.00016 1.99513 A2 2.07483 0.00001 -0.00001 0.00002 0.00001 2.07484 A3 2.21339 -0.00004 -0.00011 -0.00006 -0.00017 2.21322 A4 1.89900 0.00000 -0.00004 0.00001 -0.00003 1.89897 A5 1.89288 0.00000 0.00008 -0.00003 0.00005 1.89293 A6 2.00979 -0.00001 -0.00008 -0.00001 -0.00009 2.00971 A7 1.85744 0.00000 0.00004 0.00002 0.00006 1.85750 A8 1.89554 0.00000 -0.00004 -0.00003 -0.00007 1.89547 A9 1.90330 0.00001 0.00005 0.00004 0.00009 1.90339 A10 1.90275 -0.00003 -0.00006 -0.00007 -0.00014 1.90262 A11 1.91318 0.00000 -0.00006 0.00001 -0.00004 1.91314 A12 1.93491 0.00003 0.00007 0.00004 0.00011 1.93502 A13 1.88375 0.00000 -0.00004 -0.00003 -0.00007 1.88368 A14 1.91060 0.00002 0.00010 0.00012 0.00021 1.91082 A15 1.91785 -0.00002 -0.00001 -0.00006 -0.00008 1.91777 A16 2.01636 0.00000 0.00006 0.00001 0.00007 2.01642 A17 2.17743 0.00004 0.00008 0.00007 0.00015 2.17758 A18 2.08929 -0.00005 -0.00014 -0.00008 -0.00021 2.08907 A19 2.12675 0.00000 0.00010 -0.00008 0.00001 2.12677 A20 2.12629 -0.00003 -0.00004 -0.00008 -0.00012 2.12616 A21 2.03014 0.00002 -0.00005 0.00017 0.00011 2.03025 A22 2.11527 0.00000 0.00003 -0.00006 -0.00003 2.11524 A23 2.14369 -0.00002 0.00001 -0.00009 -0.00008 2.14361 A24 2.02423 0.00002 -0.00004 0.00015 0.00011 2.02433 D1 -1.01296 0.00000 0.00129 0.00034 0.00163 -1.01132 D2 1.00068 0.00000 0.00136 0.00035 0.00172 1.00239 D3 3.13817 0.00001 0.00143 0.00037 0.00181 3.13998 D4 2.12654 0.00000 0.00129 0.00038 0.00167 2.12821 D5 -2.14301 0.00000 0.00136 0.00039 0.00175 -2.14126 D6 -0.00552 0.00001 0.00143 0.00041 0.00184 -0.00368 D7 -0.00069 -0.00001 -0.00012 0.00001 -0.00012 -0.00081 D8 3.14011 0.00001 0.00000 0.00037 0.00037 3.14048 D9 -3.14011 -0.00001 -0.00012 -0.00003 -0.00015 -3.14026 D10 0.00070 0.00001 0.00000 0.00033 0.00033 0.00103 D11 -1.00768 0.00001 -0.00081 0.00076 -0.00005 -1.00773 D12 1.05079 -0.00001 -0.00093 0.00068 -0.00024 1.05055 D13 -3.11210 -0.00001 -0.00093 0.00064 -0.00030 -3.11240 D14 3.14159 0.00002 -0.00067 0.00077 0.00010 -3.14150 D15 -1.08312 0.00000 -0.00079 0.00070 -0.00009 -1.08322 D16 1.03717 -0.00001 -0.00079 0.00065 -0.00015 1.03702 D17 1.12422 0.00001 -0.00072 0.00074 0.00002 1.12424 D18 -3.10049 -0.00001 -0.00084 0.00067 -0.00017 -3.10067 D19 -0.98020 -0.00001 -0.00085 0.00062 -0.00023 -0.98043 D20 1.12627 0.00000 0.00121 0.00021 0.00142 1.12770 D21 -1.99934 -0.00001 0.00095 0.00015 0.00110 -1.99824 D22 -0.97349 0.00001 0.00118 0.00020 0.00139 -0.97210 D23 2.18409 0.00000 0.00092 0.00014 0.00106 2.18515 D24 -3.03936 0.00001 0.00118 0.00021 0.00139 -3.03798 D25 0.11821 0.00000 0.00092 0.00015 0.00107 0.11927 D26 3.12817 0.00000 0.00023 -0.00019 0.00004 3.12821 D27 -0.01632 0.00001 0.00013 0.00019 0.00032 -0.01600 D28 0.00318 -0.00001 -0.00004 -0.00026 -0.00030 0.00288 D29 -3.14131 0.00000 -0.00014 0.00012 -0.00002 -3.14133 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004755 0.001800 NO RMS Displacement 0.001154 0.001200 YES Predicted change in Energy=-9.525958D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445105 1.720098 -1.538685 2 1 0 -0.617463 1.891206 -1.573831 3 6 0 0.837129 0.320107 -1.119198 4 1 0 0.413912 0.116674 -0.139337 5 1 0 0.376768 -0.386756 -1.805889 6 6 0 2.356562 0.052949 -1.064465 7 1 0 2.786561 0.254436 -2.041016 8 1 0 2.818776 0.725515 -0.351219 9 6 0 2.637252 -1.378863 -0.676392 10 1 0 2.304004 -2.124053 -1.378845 11 6 0 3.228528 -1.752083 0.438543 12 1 0 3.394196 -2.786313 0.673152 13 1 0 3.574191 -1.037758 1.163146 14 6 0 1.258673 2.707250 -1.849519 15 1 0 0.880510 3.670339 -2.135317 16 1 0 2.326529 2.607090 -1.834838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076831 0.000000 3 C 1.513151 2.188808 0.000000 4 H 2.128407 2.504091 1.086566 0.000000 5 H 2.124830 2.496289 1.087718 1.741326 0.000000 6 C 2.580298 3.533195 1.543712 2.152629 2.159313 7 H 2.807653 3.805872 2.157393 3.043817 2.504699 8 H 2.834357 3.829015 2.163579 2.489769 3.052313 9 C 3.892636 4.700204 2.514562 2.732819 2.714743 10 H 4.273002 4.969436 2.862351 3.182717 2.629602 11 C 4.869591 5.666997 3.526942 3.427574 3.877387 12 H 5.822122 6.559080 4.404652 4.239053 4.583491 13 H 4.969591 5.799986 3.813712 3.607844 4.411631 14 C 1.316426 2.064417 2.531702 3.217052 3.217535 15 H 2.085422 2.392594 3.501204 4.102461 4.101500 16 H 2.101004 3.041004 2.821479 3.568613 3.572887 6 7 8 9 10 6 C 0.000000 7 H 1.085886 0.000000 8 H 1.083839 1.754528 0.000000 9 C 1.509793 2.133579 2.137076 0.000000 10 H 2.200212 2.515659 3.072628 1.076942 0.000000 11 C 2.505494 3.220197 2.632511 1.316047 2.072681 12 H 3.486747 4.120932 3.703158 2.091686 2.416154 13 H 2.763062 3.543555 2.443990 2.092392 3.042225 14 C 2.977748 2.896102 2.933615 4.469119 4.965454 15 H 4.051045 3.912840 3.951186 5.541574 6.014446 16 H 2.667961 2.406059 2.446172 4.162496 4.753120 11 12 13 14 15 11 C 0.000000 12 H 1.073368 0.000000 13 H 1.074612 1.824811 0.000000 14 C 5.385276 6.411206 5.335059 0.000000 15 H 6.445200 7.476261 6.348382 1.073419 0.000000 16 H 4.998425 6.043072 4.881546 1.072644 1.819824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998352 0.461545 -0.181659 2 1 0 -2.638301 1.290840 -0.431261 3 6 0 -0.531213 0.816515 -0.076185 4 1 0 -0.205147 1.242498 -1.021091 5 1 0 -0.419325 1.600419 0.669541 6 6 0 0.403733 -0.358131 0.283158 7 1 0 0.083564 -0.789104 1.227034 8 1 0 0.330134 -1.127356 -0.476831 9 6 0 1.834070 0.110141 0.402870 10 1 0 2.029735 0.804741 1.202275 11 6 0 2.813192 -0.256693 -0.396337 12 1 0 3.812714 0.115403 -0.275427 13 1 0 2.656290 -0.947260 -1.204601 14 6 0 -2.537193 -0.726317 -0.003860 15 1 0 -3.595340 -0.877254 -0.102707 16 1 0 -1.959743 -1.595287 0.245155 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5503504 1.5419181 1.4521299 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3698446817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000577 0.000004 0.000014 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.690970561 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0018 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 -0.000001901 -0.000022720 0.000015217 2 1 -0.000001555 -0.000001696 0.000001226 3 6 -0.000002822 0.000008819 -0.000001183 4 1 -0.000002364 0.000000310 -0.000001540 5 1 -0.000001909 -0.000003584 -0.000001641 6 6 -0.000002750 -0.000006505 0.000003149 7 1 0.000003932 -0.000006000 -0.000000657 8 1 -0.000000219 0.000005889 -0.000000786 9 6 0.000003292 -0.000003263 -0.000007347 10 1 0.000001086 0.000000999 0.000001551 11 6 -0.000000978 0.000004865 0.000007563 12 1 -0.000002276 -0.000002014 -0.000002762 13 1 0.000000889 0.000001084 -0.000004219 14 6 0.000005685 0.000028528 -0.000017202 15 1 0.000000592 -0.000001557 0.000000874 16 1 0.000001297 -0.000003155 0.000007757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028528 RMS 0.000007123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024565 RMS 0.000004408 Search for a local minimum. Step number 22 out of a maximum of 78 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 10 11 14 13 17 16 18 15 19 20 21 22 DE= -8.33D-08 DEPred=-9.53D-08 R= 8.74D-01 Trust test= 8.74D-01 RLast= 5.35D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 0 0 -1 -1 1 -1 0 0 -1 -1 1 0 -1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00170 0.00242 0.00271 0.02304 0.02395 Eigenvalues --- 0.03070 0.03330 0.03938 0.04228 0.04916 Eigenvalues --- 0.05134 0.05287 0.05412 0.09025 0.09565 Eigenvalues --- 0.12777 0.13443 0.14322 0.15627 0.15763 Eigenvalues --- 0.15970 0.16051 0.16211 0.21141 0.21715 Eigenvalues --- 0.22389 0.24660 0.28337 0.29516 0.29894 Eigenvalues --- 0.36887 0.36916 0.37044 0.37209 0.37222 Eigenvalues --- 0.37226 0.37228 0.37233 0.37287 0.37562 Eigenvalues --- 0.69803 0.73191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-3.12386911D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.65470 0.24948 0.09428 0.00155 Iteration 1 RMS(Cart)= 0.00052057 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03492 0.00000 0.00000 0.00000 0.00001 2.03492 R2 2.85944 0.00000 0.00000 -0.00002 -0.00002 2.85942 R3 2.48769 0.00002 0.00004 0.00000 0.00004 2.48773 R4 2.05331 0.00000 0.00000 0.00000 0.00000 2.05332 R5 2.05549 0.00000 0.00000 0.00001 0.00001 2.05550 R6 2.91719 0.00000 0.00001 0.00000 0.00001 2.91720 R7 2.05203 0.00000 -0.00001 0.00001 0.00001 2.05204 R8 2.04816 0.00000 0.00000 0.00000 0.00001 2.04816 R9 2.85309 0.00000 -0.00001 0.00002 0.00001 2.85311 R10 2.03512 0.00000 0.00000 -0.00001 -0.00001 2.03512 R11 2.48697 0.00000 0.00002 -0.00003 -0.00001 2.48696 R12 2.02837 0.00000 0.00000 0.00000 0.00001 2.02838 R13 2.03072 0.00000 0.00001 -0.00001 -0.00001 2.03072 R14 2.02847 0.00000 0.00000 -0.00001 0.00000 2.02846 R15 2.02700 0.00000 0.00001 0.00000 0.00001 2.02701 A1 1.99513 -0.00001 -0.00001 -0.00001 -0.00002 1.99510 A2 2.07484 0.00000 -0.00001 0.00000 -0.00001 2.07483 A3 2.21322 0.00001 0.00002 0.00001 0.00003 2.21325 A4 1.89897 -0.00001 -0.00001 -0.00003 -0.00003 1.89894 A5 1.89293 0.00000 0.00001 -0.00001 0.00001 1.89294 A6 2.00971 0.00001 0.00000 0.00002 0.00002 2.00973 A7 1.85750 0.00000 0.00000 -0.00001 -0.00001 1.85749 A8 1.89547 0.00000 0.00001 0.00000 0.00001 1.89548 A9 1.90339 0.00000 -0.00001 0.00001 0.00000 1.90339 A10 1.90262 0.00000 0.00002 -0.00002 0.00001 1.90262 A11 1.91314 0.00000 -0.00001 -0.00001 -0.00001 1.91312 A12 1.93502 0.00000 -0.00001 0.00003 0.00002 1.93505 A13 1.88368 0.00000 0.00001 -0.00002 -0.00001 1.88367 A14 1.91082 -0.00001 -0.00004 0.00003 -0.00001 1.91081 A15 1.91777 0.00000 0.00002 -0.00002 0.00000 1.91777 A16 2.01642 0.00000 0.00000 0.00002 0.00001 2.01644 A17 2.17758 -0.00001 -0.00002 0.00001 -0.00001 2.17758 A18 2.08907 0.00000 0.00002 -0.00003 -0.00001 2.08907 A19 2.12677 0.00000 0.00003 -0.00004 -0.00001 2.12676 A20 2.12616 0.00000 0.00003 -0.00004 -0.00002 2.12615 A21 2.03025 0.00000 -0.00006 0.00008 0.00003 2.03028 A22 2.11524 0.00000 0.00002 0.00000 0.00002 2.11526 A23 2.14361 -0.00001 0.00003 -0.00008 -0.00004 2.14357 A24 2.02433 0.00000 -0.00005 0.00008 0.00003 2.02436 D1 -1.01132 0.00000 -0.00007 -0.00046 -0.00052 -1.01185 D2 1.00239 0.00000 -0.00007 -0.00048 -0.00055 1.00184 D3 3.13998 0.00000 -0.00007 -0.00045 -0.00053 3.13945 D4 2.12821 0.00000 -0.00008 -0.00046 -0.00054 2.12766 D5 -2.14126 0.00000 -0.00009 -0.00048 -0.00057 -2.14183 D6 -0.00368 0.00000 -0.00009 -0.00046 -0.00055 -0.00422 D7 -0.00081 0.00000 -0.00001 0.00001 0.00000 -0.00081 D8 3.14048 -0.00001 -0.00013 0.00001 -0.00012 3.14036 D9 -3.14026 0.00000 0.00001 0.00002 0.00002 -3.14024 D10 0.00103 -0.00001 -0.00011 0.00001 -0.00010 0.00094 D11 -1.00773 0.00000 -0.00029 -0.00019 -0.00048 -1.00821 D12 1.05055 0.00000 -0.00027 -0.00023 -0.00050 1.05005 D13 -3.11240 0.00000 -0.00025 -0.00024 -0.00050 -3.11289 D14 -3.14150 0.00000 -0.00029 -0.00017 -0.00046 3.14122 D15 -1.08322 0.00000 -0.00027 -0.00021 -0.00048 -1.08370 D16 1.03702 0.00000 -0.00025 -0.00022 -0.00048 1.03654 D17 1.12424 0.00000 -0.00028 -0.00017 -0.00046 1.12378 D18 -3.10067 0.00000 -0.00026 -0.00021 -0.00047 -3.10114 D19 -0.98043 0.00000 -0.00025 -0.00022 -0.00047 -0.98090 D20 1.12770 0.00000 -0.00003 0.00001 -0.00002 1.12768 D21 -1.99824 0.00000 -0.00002 -0.00002 -0.00003 -1.99827 D22 -0.97210 0.00000 -0.00003 -0.00001 -0.00004 -0.97214 D23 2.18515 0.00000 -0.00001 -0.00004 -0.00005 2.18510 D24 -3.03798 0.00000 -0.00003 0.00001 -0.00002 -3.03800 D25 0.11927 0.00000 -0.00002 -0.00002 -0.00004 0.11924 D26 3.12821 0.00000 0.00007 -0.00007 0.00000 3.12821 D27 -0.01600 0.00000 -0.00006 0.00003 -0.00003 -0.01603 D28 0.00288 0.00000 0.00009 -0.00010 -0.00001 0.00287 D29 -3.14133 0.00000 -0.00005 0.00000 -0.00005 -3.14137 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.006793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445138 1.720074 -1.538754 2 1 0 -0.617436 1.891090 -1.574277 3 6 0 0.837095 0.320020 -1.119455 4 1 0 0.413929 0.116545 -0.139579 5 1 0 0.376603 -0.386747 -1.806166 6 6 0 2.356510 0.052711 -1.064874 7 1 0 2.786379 0.253789 -2.041572 8 1 0 2.818906 0.725508 -0.351958 9 6 0 2.637141 -1.378985 -0.676302 10 1 0 2.303696 -2.124422 -1.378394 11 6 0 3.228606 -1.751823 0.438656 12 1 0 3.394224 -2.785983 0.673629 13 1 0 3.574501 -1.037235 1.162883 14 6 0 1.258738 2.707410 -1.849015 15 1 0 0.880604 3.670540 -2.134708 16 1 0 2.326600 2.607344 -1.833824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076834 0.000000 3 C 1.513140 2.188786 0.000000 4 H 2.128373 2.504213 1.086568 0.000000 5 H 2.124830 2.496082 1.087724 1.741324 0.000000 6 C 2.580311 3.533197 1.543715 2.152642 2.159322 7 H 2.807887 3.805927 2.157405 3.043835 2.504540 8 H 2.834153 3.828980 2.163573 2.489951 3.052323 9 C 3.892668 4.700215 2.514591 2.732645 2.714988 10 H 4.273185 4.969479 2.862388 3.182423 2.629865 11 C 4.869488 5.666988 3.526978 3.427471 3.877703 12 H 5.822052 6.559078 4.404692 4.238883 4.583857 13 H 4.969357 5.799954 3.813739 3.607884 4.411908 14 C 1.316449 2.064435 2.531733 3.216902 3.217733 15 H 2.085452 2.392625 3.501231 4.102342 4.101651 16 H 2.101003 3.041009 2.821489 3.568313 3.573211 6 7 8 9 10 6 C 0.000000 7 H 1.085890 0.000000 8 H 1.083842 1.754528 0.000000 9 C 1.509800 2.133585 2.137084 0.000000 10 H 2.200226 2.515686 3.072640 1.076938 0.000000 11 C 2.505494 3.220182 2.632508 1.316044 2.072670 12 H 3.486750 4.120922 3.703159 2.091681 2.416136 13 H 2.763039 3.543502 2.443958 2.092376 3.042205 14 C 2.977819 2.896726 2.933128 4.469214 4.965886 15 H 4.051115 3.913418 3.950750 5.541667 6.014881 16 H 2.668020 2.407027 2.445322 4.162585 4.753689 11 12 13 14 15 11 C 0.000000 12 H 1.073372 0.000000 13 H 1.074609 1.824826 0.000000 14 C 5.385033 6.411037 5.334478 0.000000 15 H 6.444947 7.476077 6.347781 1.073417 0.000000 16 H 4.998012 6.042774 4.880621 1.072648 1.819841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998351 0.461428 -0.181780 2 1 0 -2.638370 1.290650 -0.431456 3 6 0 -0.531255 0.816553 -0.076378 4 1 0 -0.205156 1.241974 -1.021527 5 1 0 -0.419486 1.600944 0.668862 6 6 0 0.403760 -0.357794 0.283783 7 1 0 0.083840 -0.787903 1.228142 8 1 0 0.329911 -1.127709 -0.475487 9 6 0 1.834161 0.110515 0.402670 10 1 0 2.030097 0.805848 1.201367 11 6 0 2.813043 -0.257132 -0.396453 12 1 0 3.812621 0.115023 -0.276158 13 1 0 2.655868 -0.948476 -1.203996 14 6 0 -2.537114 -0.726478 -0.003869 15 1 0 -3.595246 -0.877519 -0.102697 16 1 0 -1.959545 -1.595382 0.245119 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5479092 1.5419656 1.4521553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3690880842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 1\Round 2\hexadiene trans 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 -0.000011 -0.000002 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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(RHF) = -231.690970567 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0018 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 0.000007917 0.000005710 -0.000000793 2 1 0.000000335 -0.000001174 -0.000000420 3 6 -0.000002766 0.000000055 0.000000212 4 1 -0.000000661 -0.000000964 0.000000300 5 1 0.000001187 -0.000000413 0.000000673 6 6 -0.000000124 -0.000002788 0.000004187 7 1 0.000000476 -0.000000952 0.000000968 8 1 0.000000561 -0.000000242 0.000000768 9 6 -0.000000769 0.000001654 -0.000011607 10 1 -0.000001684 0.000000603 -0.000000676 11 6 0.000002306 0.000002466 0.000007719 12 1 -0.000001891 0.000001308 -0.000001680 13 1 0.000000746 -0.000000003 -0.000000048 14 6 -0.000004761 -0.000001303 0.000000883 15 1 -0.000000136 -0.000002041 0.000000601 16 1 -0.000000736 -0.000001915 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011607 RMS 0.000002863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007576 RMS 0.000001909 Search for a local minimum. Step number 23 out of a maximum of 78 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 10 11 14 13 17 16 18 15 19 20 21 22 23 DE= -6.04D-09 DEPred=-1.01D-08 R= 6.00D-01 Trust test= 6.00D-01 RLast= 1.97D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 0 0 -1 -1 1 -1 0 0 -1 -1 1 0 -1 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00175 0.00244 0.00389 0.02289 0.02408 Eigenvalues --- 0.03117 0.03323 0.04042 0.04239 0.04939 Eigenvalues --- 0.05140 0.05278 0.05417 0.09031 0.09610 Eigenvalues --- 0.12727 0.13478 0.13985 0.15299 0.15831 Eigenvalues --- 0.15957 0.16053 0.16184 0.21250 0.21632 Eigenvalues --- 0.22666 0.24382 0.28289 0.29646 0.31008 Eigenvalues --- 0.36849 0.36964 0.37090 0.37193 0.37209 Eigenvalues --- 0.37228 0.37229 0.37233 0.37432 0.37662 Eigenvalues --- 0.70026 0.74046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.25773817D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.70606 0.24146 0.04464 0.00781 0.00004 Iteration 1 RMS(Cart)= 0.00015451 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03492 0.00000 0.00000 0.00000 0.00000 2.03492 R2 2.85942 0.00000 0.00001 -0.00001 0.00000 2.85942 R3 2.48773 -0.00001 -0.00001 0.00000 -0.00001 2.48772 R4 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.91720 0.00000 0.00000 0.00000 0.00000 2.91720 R7 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R8 2.04816 0.00000 0.00000 0.00000 0.00000 2.04817 R9 2.85311 -0.00001 -0.00001 -0.00001 -0.00002 2.85309 R10 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R11 2.48696 0.00000 0.00001 0.00000 0.00001 2.48697 R12 2.02838 0.00000 0.00000 0.00000 0.00000 2.02837 R13 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R14 2.02846 0.00000 0.00000 -0.00001 0.00000 2.02846 R15 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 A1 1.99510 0.00000 0.00000 -0.00001 -0.00001 1.99509 A2 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 A3 2.21325 0.00000 0.00000 0.00001 0.00001 2.21326 A4 1.89894 0.00000 0.00001 0.00000 0.00001 1.89894 A5 1.89294 0.00000 0.00000 0.00001 0.00001 1.89295 A6 2.00973 0.00000 0.00000 0.00000 -0.00001 2.00972 A7 1.85749 0.00000 0.00000 -0.00001 -0.00001 1.85749 A8 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A9 1.90339 0.00000 0.00000 0.00000 -0.00001 1.90339 A10 1.90262 0.00000 0.00000 0.00001 0.00001 1.90263 A11 1.91312 0.00000 0.00000 0.00000 0.00000 1.91313 A12 1.93505 0.00000 -0.00001 0.00000 -0.00001 1.93503 A13 1.88367 0.00000 0.00000 -0.00001 0.00000 1.88367 A14 1.91081 0.00000 -0.00001 -0.00001 -0.00001 1.91080 A15 1.91777 0.00000 0.00000 0.00001 0.00001 1.91778 A16 2.01644 0.00000 -0.00001 0.00001 0.00000 2.01644 A17 2.17758 -0.00001 0.00000 -0.00002 -0.00002 2.17756 A18 2.08907 0.00000 0.00001 0.00001 0.00002 2.08908 A19 2.12676 0.00000 0.00000 -0.00002 -0.00001 2.12674 A20 2.12615 0.00000 0.00001 0.00000 0.00001 2.12616 A21 2.03028 0.00000 -0.00001 0.00002 0.00000 2.03028 A22 2.11526 0.00000 0.00000 0.00000 0.00000 2.11526 A23 2.14357 0.00000 0.00002 -0.00002 -0.00001 2.14356 A24 2.02436 0.00000 -0.00001 0.00002 0.00001 2.02437 D1 -1.01185 0.00000 0.00011 0.00013 0.00024 -1.01160 D2 1.00184 0.00000 0.00012 0.00013 0.00024 1.00208 D3 3.13945 0.00000 0.00011 0.00013 0.00024 3.13969 D4 2.12766 0.00000 0.00011 0.00016 0.00027 2.12794 D5 -2.14183 0.00000 0.00012 0.00016 0.00028 -2.14156 D6 -0.00422 0.00000 0.00011 0.00016 0.00027 -0.00396 D7 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00080 D8 3.14036 0.00000 0.00001 0.00001 0.00002 3.14039 D9 -3.14024 0.00000 0.00000 -0.00002 -0.00003 -3.14026 D10 0.00094 0.00000 0.00001 -0.00003 -0.00001 0.00092 D11 -1.00821 0.00000 0.00012 -0.00006 0.00006 -1.00815 D12 1.05005 0.00000 0.00013 -0.00006 0.00007 1.05012 D13 -3.11289 0.00000 0.00013 -0.00005 0.00008 -3.11281 D14 3.14122 0.00000 0.00011 -0.00005 0.00005 3.14128 D15 -1.08370 0.00000 0.00012 -0.00006 0.00006 -1.08363 D16 1.03654 0.00000 0.00012 -0.00005 0.00007 1.03662 D17 1.12378 0.00000 0.00011 -0.00005 0.00006 1.12385 D18 -3.10114 0.00000 0.00012 -0.00005 0.00007 -3.10107 D19 -0.98090 0.00000 0.00012 -0.00004 0.00008 -0.98082 D20 1.12768 0.00000 -0.00003 0.00002 -0.00001 1.12767 D21 -1.99827 0.00000 -0.00002 0.00006 0.00005 -1.99822 D22 -0.97214 0.00000 -0.00003 0.00002 0.00000 -0.97214 D23 2.18510 0.00000 -0.00001 0.00006 0.00005 2.18515 D24 -3.03800 0.00000 -0.00003 0.00003 0.00000 -3.03800 D25 0.11924 0.00000 -0.00001 0.00007 0.00005 0.11929 D26 3.12821 0.00000 0.00000 -0.00004 -0.00004 3.12817 D27 -0.01603 0.00000 -0.00001 -0.00005 -0.00006 -0.01609 D28 0.00287 0.00000 0.00002 0.00000 0.00002 0.00288 D29 -3.14137 0.00000 0.00001 -0.00001 0.00000 -3.14137 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.226591D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5437 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0838 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5098 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.316 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.311 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.8787 -DE/DX = 0.0 ! ! A3 A(3,1,14) 126.8101 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.801 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.4573 -DE/DX = 0.0 ! ! A6 A(1,3,6) 115.149 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.4264 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.603 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.0564 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.0122 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.6138 -DE/DX = 0.0 ! ! A12 A(3,6,9) 110.87 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.9261 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.4813 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.8801 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5335 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.7659 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6946 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8543 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8192 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3264 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.1952 -DE/DX = 0.0 ! ! A23 A(1,14,16) 122.8175 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9873 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -57.9745 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 57.4012 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 179.8772 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 121.9062 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -122.718 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) -0.2421 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) -0.0464 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 179.9295 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -179.9222 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 0.0536 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -57.7664 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 60.1635 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -178.3556 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 179.9789 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -62.0912 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 59.3896 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 64.388 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -177.6821 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -56.2013 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 64.6113 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) -114.4923 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -55.6993 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) 125.197 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -174.0644 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) 6.8319 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 179.2333 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -0.9185 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.1644 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445138 1.720074 -1.538754 2 1 0 -0.617436 1.891090 -1.574277 3 6 0 0.837095 0.320020 -1.119455 4 1 0 0.413929 0.116545 -0.139579 5 1 0 0.376603 -0.386747 -1.806166 6 6 0 2.356510 0.052711 -1.064874 7 1 0 2.786379 0.253789 -2.041572 8 1 0 2.818906 0.725508 -0.351958 9 6 0 2.637141 -1.378985 -0.676302 10 1 0 2.303696 -2.124422 -1.378394 11 6 0 3.228606 -1.751823 0.438656 12 1 0 3.394224 -2.785983 0.673629 13 1 0 3.574501 -1.037235 1.162883 14 6 0 1.258738 2.707410 -1.849015 15 1 0 0.880604 3.670540 -2.134708 16 1 0 2.326600 2.607344 -1.833824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076834 0.000000 3 C 1.513140 2.188786 0.000000 4 H 2.128373 2.504213 1.086568 0.000000 5 H 2.124830 2.496082 1.087724 1.741324 0.000000 6 C 2.580311 3.533197 1.543715 2.152642 2.159322 7 H 2.807887 3.805927 2.157405 3.043835 2.504540 8 H 2.834153 3.828980 2.163573 2.489951 3.052323 9 C 3.892668 4.700215 2.514591 2.732645 2.714988 10 H 4.273185 4.969479 2.862388 3.182423 2.629865 11 C 4.869488 5.666988 3.526978 3.427471 3.877703 12 H 5.822052 6.559078 4.404692 4.238883 4.583857 13 H 4.969357 5.799954 3.813739 3.607884 4.411908 14 C 1.316449 2.064435 2.531733 3.216902 3.217733 15 H 2.085452 2.392625 3.501231 4.102342 4.101651 16 H 2.101003 3.041009 2.821489 3.568313 3.573211 6 7 8 9 10 6 C 0.000000 7 H 1.085890 0.000000 8 H 1.083842 1.754528 0.000000 9 C 1.509800 2.133585 2.137084 0.000000 10 H 2.200226 2.515686 3.072640 1.076938 0.000000 11 C 2.505494 3.220182 2.632508 1.316044 2.072670 12 H 3.486750 4.120922 3.703159 2.091681 2.416136 13 H 2.763039 3.543502 2.443958 2.092376 3.042205 14 C 2.977819 2.896726 2.933128 4.469214 4.965886 15 H 4.051115 3.913418 3.950750 5.541667 6.014881 16 H 2.668020 2.407027 2.445322 4.162585 4.753689 11 12 13 14 15 11 C 0.000000 12 H 1.073372 0.000000 13 H 1.074609 1.824826 0.000000 14 C 5.385033 6.411037 5.334478 0.000000 15 H 6.444947 7.476077 6.347781 1.073417 0.000000 16 H 4.998012 6.042774 4.880621 1.072648 1.819841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998351 0.461428 -0.181780 2 1 0 -2.638370 1.290650 -0.431456 3 6 0 -0.531255 0.816553 -0.076378 4 1 0 -0.205156 1.241974 -1.021527 5 1 0 -0.419486 1.600944 0.668862 6 6 0 0.403760 -0.357794 0.283783 7 1 0 0.083840 -0.787903 1.228142 8 1 0 0.329911 -1.127709 -0.475487 9 6 0 1.834161 0.110515 0.402670 10 1 0 2.030097 0.805848 1.201367 11 6 0 2.813043 -0.257132 -0.396453 12 1 0 3.812621 0.115023 -0.276158 13 1 0 2.655868 -0.948476 -1.203996 14 6 0 -2.537114 -0.726478 -0.003869 15 1 0 -3.595246 -0.877519 -0.102697 16 1 0 -1.959545 -1.595382 0.245119 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5479092 1.5419656 1.4521553 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60017 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50330 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33334 0.34887 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38551 0.40316 0.42082 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87161 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96655 0.97535 0.99315 1.03590 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09912 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17591 1.20393 1.29480 1.33208 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39251 1.39777 1.40965 1.43593 Alpha virt. eigenvalues -- 1.44923 1.49759 1.62179 1.63101 1.67517 Alpha virt. eigenvalues -- 1.73417 1.76181 1.99738 2.08580 2.22873 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243220 0.403692 0.270212 -0.046843 -0.048991 -0.065705 2 H 0.403692 0.461657 -0.041551 -0.000702 -0.000781 0.002252 3 C 0.270212 -0.041551 5.454865 0.381410 0.384061 0.243077 4 H -0.046843 -0.000702 0.381410 0.503665 -0.027954 -0.043919 5 H -0.048991 -0.000781 0.384061 -0.027954 0.515705 -0.044981 6 C -0.065705 0.002252 0.243077 -0.043919 -0.044981 5.442567 7 H 0.000402 -0.000012 -0.049087 0.003378 -0.001964 0.385757 8 H -0.000167 -0.000008 -0.042663 -0.002018 0.003087 0.391870 9 C 0.003910 -0.000037 -0.087231 0.000278 -0.000282 0.281992 10 H -0.000039 0.000000 -0.000212 0.000202 0.001522 -0.040222 11 C -0.000027 0.000000 0.000865 0.000936 0.000221 -0.080879 12 H 0.000001 0.000000 -0.000070 -0.000011 0.000000 0.002643 13 H -0.000002 0.000000 0.000070 0.000070 0.000004 -0.001941 14 C 0.546097 -0.044310 -0.070857 0.000888 0.001089 -0.005001 15 H -0.051177 -0.002687 0.002538 -0.000050 -0.000052 0.000052 16 H -0.051094 0.002226 -0.002890 0.000057 0.000055 0.000924 7 8 9 10 11 12 1 C 0.000402 -0.000167 0.003910 -0.000039 -0.000027 0.000001 2 H -0.000012 -0.000008 -0.000037 0.000000 0.000000 0.000000 3 C -0.049087 -0.042663 -0.087231 -0.000212 0.000865 -0.000070 4 H 0.003378 -0.002018 0.000278 0.000202 0.000936 -0.000011 5 H -0.001964 0.003087 -0.000282 0.001522 0.000221 0.000000 6 C 0.385757 0.391870 0.281992 -0.040222 -0.080879 0.002643 7 H 0.505917 -0.024287 -0.046791 -0.000628 0.001044 -0.000061 8 H -0.024287 0.492996 -0.048442 0.002179 0.001750 0.000056 9 C -0.046791 -0.048442 5.262776 0.398014 0.545339 -0.051231 10 H -0.000628 0.002179 0.398014 0.459691 -0.041044 -0.002104 11 C 0.001044 0.001750 0.545339 -0.041044 5.195997 0.395945 12 H -0.000061 0.000056 -0.051231 -0.002104 0.395945 0.466395 13 H 0.000060 0.002215 -0.054690 0.002308 0.399758 -0.021591 14 C 0.000795 0.000924 -0.000019 0.000000 0.000000 0.000000 15 H -0.000017 -0.000016 0.000000 0.000000 0.000000 0.000000 16 H 0.000506 0.000387 0.000034 0.000000 -0.000001 0.000000 13 14 15 16 1 C -0.000002 0.546097 -0.051177 -0.051094 2 H 0.000000 -0.044310 -0.002687 0.002226 3 C 0.000070 -0.070857 0.002538 -0.002890 4 H 0.000070 0.000888 -0.000050 0.000057 5 H 0.000004 0.001089 -0.000052 0.000055 6 C -0.001941 -0.005001 0.000052 0.000924 7 H 0.000060 0.000795 -0.000017 0.000506 8 H 0.002215 0.000924 -0.000016 0.000387 9 C -0.054690 -0.000019 0.000000 0.000034 10 H 0.002308 0.000000 0.000000 0.000000 11 C 0.399758 0.000000 0.000000 -0.000001 12 H -0.021591 0.000000 0.000000 0.000000 13 H 0.468387 0.000000 0.000000 0.000000 14 C 0.000000 5.208911 0.397239 0.398957 15 H 0.000000 0.397239 0.465277 -0.022205 16 H 0.000000 0.398957 -0.022205 0.464370 Mulliken charges: 1 1 C -0.203487 2 H 0.220261 3 C -0.442537 4 H 0.230613 5 H 0.219263 6 C -0.468486 7 H 0.224989 8 H 0.222137 9 C -0.203621 10 H 0.220333 11 C -0.419905 12 H 0.210030 13 H 0.205353 14 C -0.434713 15 H 0.211097 16 H 0.208673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016774 3 C 0.007340 6 C -0.021361 9 C 0.016712 11 C -0.004523 14 C -0.014942 Electronic spatial extent (au): = 851.0054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0281 Y= 0.2909 Z= 0.0434 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4136 YY= -38.1404 ZZ= -40.2055 XY= 0.2804 XZ= 0.0039 YZ= 0.8477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5062 YY= 0.7794 ZZ= -1.2857 XY= 0.2804 XZ= 0.0039 YZ= 0.8477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5958 YYY= 0.0916 ZZZ= 0.7313 XYY= -4.5059 XXY= 2.5070 XXZ= -3.7590 XZZ= 4.2679 YZZ= 0.6311 YYZ= -0.0366 XYZ= 5.0312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9910 YYYY= -142.4395 ZZZZ= -81.5487 XXXY= 13.2869 XXXZ= -0.6503 YYYX= 0.3550 YYYZ= 1.4741 ZZZX= -1.0813 ZZZY= 1.7988 XXYY= -182.6066 XXZZ= -185.1281 YYZZ= -35.7238 XXYZ= 5.6828 YYXZ= -0.7694 ZZXY= -1.9132 N-N= 2.153690880842D+02 E-N=-9.689055494242D+02 KE= 2.312797114835D+02 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RHF|3-21G|C6H10|SDS111|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.445 1379264,1.7200741129,-1.5387540787|H,-0.6174363235,1.8910895255,-1.574 2765426|C,0.8370945381,0.3200198465,-1.1194554863|H,0.4139294559,0.116 5446369,-0.1395787335|H,0.3766031497,-0.3867471919,-1.8061660784|C,2.3 565101559,0.0527111804,-1.0648739856|H,2.7863789552,0.2537887302,-2.04 15715449|H,2.8189060628,0.725507869,-0.3519584411|C,2.6371408353,-1.37 89849306,-0.67630182|H,2.3036961852,-2.1244223303,-1.3783942742|C,3.22 86056572,-1.7518234948,0.4386563009|H,3.3942235641,-2.7859826653,0.673 629339|H,3.5745005684,-1.0372345436,1.1628833013|C,1.2587378348,2.7074 101313,-1.8490149228|H,0.8806041436,3.6705401151,-2.1347079259|H,2.326 6000709,2.6073443388,-1.8338239173||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6909706|RMSD=8.827e-009|RMSF=2.863e-006|Dipole=-0.0998438,-0. 0541084,-0.0248123|Quadrupole=0.0609961,0.6745807,-0.7355768,0.3587129 ,0.7076984,-0.0822968|PG=C01 [X(C6H10)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 12:52:41 2014.