Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5972. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 22-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\allyl_frag_OPT.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 = 2 C -0.11601 1.47429 0.155 H 0.42456 0.63882 0.5483 H -0.00732 3.46591 -0.51816 H 1.58644 2.70783 0.04747 C 0.53325 2.63045 -0.12486 C -1.63182 1.36291 -0.09303 H -1.88098 0.34962 -0.32981 H -2.16034 1.66378 0.78734 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(1,5) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,5,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,5,4) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,3) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,5,4) -0.0001 estimate D2E/DX2 ! ! D3 D(6,1,5,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,5,4) 179.9999 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(5,1,6,7) 150.0 estimate D2E/DX2 ! ! D8 D(5,1,6,8) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116008 1.474287 0.155000 2 1 0 0.424562 0.638823 0.548298 3 1 0 -0.007321 3.465913 -0.518160 4 1 0 1.586441 2.707834 0.047471 5 6 0 0.533249 2.630449 -0.124862 6 6 0 -1.631817 1.362912 -0.093029 7 1 0 -1.880979 0.349624 -0.329813 8 1 0 -2.160336 1.663777 0.787339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 2.105120 3.052261 0.000000 4 H 2.105120 2.425200 1.853294 0.000000 5 C 1.355200 2.105120 1.070000 1.070000 0.000000 6 C 1.540000 2.272510 2.691159 3.490808 2.509019 7 H 2.148263 2.483995 3.641061 4.210284 3.327561 8 H 2.148263 2.790944 3.096368 3.959266 3.003658 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068190 0.461267 0.032488 2 1 0 -0.083344 1.524069 0.155465 3 1 0 -1.216741 -1.293684 -0.147812 4 1 0 -2.165855 0.285431 0.052882 5 6 0 -1.231895 -0.230883 -0.024836 6 6 0 1.276013 -0.281839 -0.079366 7 1 0 2.003600 0.362513 -0.526946 8 1 0 1.606769 -0.569604 0.896694 --------------------------------------------------------------------- Rotational constants (GHZ): 50.8937299 9.7354651 8.5074821 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.7937748540 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.43D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(UHF) = -115.781391775 A.U. after 21 cycles NFock= 21 Conv=0.12D-08 -V/T= 2.0025 = 0.0000 = 0.0000 = 0.5000 = 0.9634 S= 0.6015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9634, after 0.7589 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.19086 -11.17131 -11.16778 -1.05881 -0.94405 Alpha occ. eigenvalues -- -0.75292 -0.64578 -0.58707 -0.55815 -0.50120 Alpha occ. eigenvalues -- -0.42602 -0.36924 Alpha virt. eigenvalues -- 0.19606 0.28935 0.32228 0.33098 0.36135 Alpha virt. eigenvalues -- 0.37647 0.48625 0.53569 0.88924 0.93534 Alpha virt. eigenvalues -- 0.94763 0.97317 1.02248 1.08833 1.11261 Alpha virt. eigenvalues -- 1.14082 1.23165 1.33626 1.35554 1.38921 Alpha virt. eigenvalues -- 1.41121 1.62073 1.73433 1.93671 2.03644 Beta occ. eigenvalues -- -11.18563 -11.16353 -11.15450 -1.04822 -0.87503 Beta occ. eigenvalues -- -0.74416 -0.63521 -0.57675 -0.54556 -0.48643 Beta occ. eigenvalues -- -0.37254 Beta virt. eigenvalues -- 0.13043 0.20494 0.29965 0.33514 0.33907 Beta virt. eigenvalues -- 0.37628 0.39158 0.49892 0.54117 0.91031 Beta virt. eigenvalues -- 0.93724 0.97705 1.03265 1.09246 1.09550 Beta virt. eigenvalues -- 1.09865 1.15873 1.23526 1.34295 1.36623 Beta virt. eigenvalues -- 1.39258 1.41669 1.62132 1.74373 1.97461 Beta virt. eigenvalues -- 2.03242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.371657 0.393743 -0.052435 -0.050541 0.455524 0.292174 2 H 0.393743 0.446609 0.001987 -0.000973 -0.042363 -0.028560 3 H -0.052435 0.001987 0.454001 -0.017920 0.396993 0.000856 4 H -0.050541 -0.000973 -0.017920 0.465373 0.391434 0.002310 5 C 0.455524 -0.042363 0.396993 0.391434 5.285216 -0.089638 6 C 0.292174 -0.028560 0.000856 0.002310 -0.089638 5.460213 7 H -0.055109 -0.001207 0.000025 -0.000056 0.003216 0.366434 8 H -0.059070 0.001856 0.000329 -0.000056 -0.000855 0.367501 7 8 1 C -0.055109 -0.059070 2 H -0.001207 0.001856 3 H 0.000025 0.000329 4 H -0.000056 -0.000056 5 C 0.003216 -0.000855 6 C 0.366434 0.367501 7 H 0.525877 -0.036971 8 H -0.036971 0.513801 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.864936 0.020519 0.001690 0.003202 0.017744 -0.021181 2 H 0.020519 0.079465 0.000192 0.000590 -0.007361 -0.011726 3 H 0.001690 0.000192 -0.046822 0.002133 -0.015492 0.002128 4 H 0.003202 0.000590 0.002133 -0.048890 -0.014441 0.000241 5 C 0.017744 -0.007361 -0.015492 -0.014441 0.771820 -0.017091 6 C -0.021181 -0.011726 0.002128 0.000241 -0.017091 1.402889 7 H 0.012355 -0.000570 -0.000022 0.000004 -0.000124 -0.025272 8 H 0.017631 -0.000811 -0.000170 -0.000003 0.000620 -0.029555 7 8 1 C 0.012355 0.017631 2 H -0.000570 -0.000811 3 H -0.000022 -0.000170 4 H 0.000004 -0.000003 5 C -0.000124 0.000620 6 C -0.025272 -0.029555 7 H -0.090782 0.011847 8 H 0.011847 -0.096895 Mulliken charges and spin densities: 1 2 1 C -0.295942 -0.812976 2 H 0.228907 0.080297 3 H 0.216165 -0.056361 4 H 0.210429 -0.057163 5 C -0.399526 0.735673 6 C -0.371289 1.300433 7 H 0.197791 -0.092565 8 H 0.213466 -0.097338 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.067035 -0.732680 5 C 0.027068 0.622149 6 C 0.039967 1.110530 Electronic spatial extent (au): = 184.4398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1001 Y= 0.5155 Z= 0.3829 Tot= 0.6499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3414 YY= -18.7389 ZZ= -21.4528 XY= 0.6522 XZ= 0.4150 YZ= -0.0950 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1696 YY= 0.7721 ZZ= -1.9417 XY= 0.6522 XZ= 0.4150 YZ= -0.0950 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9269 YYY= 1.7381 ZZZ= 1.0586 XYY= -1.5678 XXY= 1.6144 XXZ= 0.7613 XZZ= 1.6520 YZZ= -0.0638 YYZ= 0.3987 XYZ= -1.1307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.3295 YYYY= -45.0592 ZZZZ= -27.1729 XXXY= 0.7504 XXXZ= 0.3428 YYYX= 2.8150 YYYZ= 0.6346 ZZZX= 1.4465 ZZZY= -0.6196 XXYY= -37.5592 XXZZ= -34.8974 YYZZ= -13.1878 XXYZ= -1.1565 YYXZ= 0.4244 ZZXY= 0.0322 N-N= 6.379377485404D+01 E-N=-3.964791334219D+02 KE= 1.154895341486D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16075 -180.71563 -64.48383 -60.28025 2 H(1) 0.02429 108.56740 38.73955 36.21419 3 H(1) -0.01476 -65.96684 -23.53861 -22.00417 4 H(1) -0.01461 -65.30208 -23.30140 -21.78243 5 C(13) 0.13503 151.80007 54.16604 50.63505 6 C(13) 0.39254 441.28562 157.46168 147.19704 7 H(1) -0.02050 -91.63881 -32.69901 -30.56742 8 H(1) -0.02310 -103.26029 -36.84584 -34.44392 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.223071 0.216956 -0.440027 2 Atom 0.040336 -0.037438 -0.002898 3 Atom -0.025318 0.037163 -0.011844 4 Atom 0.021918 -0.015446 -0.006472 5 Atom -0.221685 -0.231930 0.453616 6 Atom -0.370952 0.384989 -0.014037 7 Atom -0.002186 0.019651 -0.017465 8 Atom -0.055736 -0.019810 0.075546 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006642 -0.029739 0.087403 2 Atom -0.000714 -0.001982 -0.003836 3 Atom -0.003820 -0.002433 0.003045 4 Atom -0.042284 -0.006580 0.000160 5 Atom -0.016583 -0.015331 -0.082416 6 Atom 0.143076 0.100810 0.565134 7 Atom 0.069956 -0.042468 -0.017236 8 Atom -0.002796 0.045401 -0.019800 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4528 -60.764 -21.682 -20.269 0.0449 -0.1297 0.9905 1 C(13) Bbb 0.2230 29.930 10.680 9.984 0.8898 -0.4456 -0.0986 Bcc 0.2298 30.834 11.002 10.285 0.4542 0.8858 0.0954 Baa -0.0379 -20.206 -7.210 -6.740 0.0119 0.9939 0.1097 2 H(1) Bbb -0.0026 -1.366 -0.487 -0.456 0.0440 -0.1101 0.9929 Bcc 0.0404 21.572 7.697 7.196 0.9990 -0.0069 -0.0451 Baa -0.0259 -13.826 -4.933 -4.612 0.9859 0.0520 0.1592 3 H(1) Bbb -0.0117 -6.236 -2.225 -2.080 -0.1552 -0.0735 0.9851 Bcc 0.0376 20.062 7.159 6.692 -0.0630 0.9959 0.0644 Baa -0.0433 -23.112 -8.247 -7.709 0.5482 0.8310 0.0943 4 H(1) Bbb -0.0067 -3.576 -1.276 -1.193 0.0313 -0.1330 0.9906 Bcc 0.0500 26.688 9.523 8.902 0.8358 -0.5401 -0.0989 Baa -0.2526 -33.895 -12.095 -11.306 0.5119 0.8519 0.1105 5 C(13) Bbb -0.2111 -28.321 -10.106 -9.447 0.8588 -0.5105 -0.0435 Bcc 0.4636 62.216 22.200 20.753 -0.0194 -0.1172 0.9929 Baa -0.4138 -55.534 -19.816 -18.524 0.0193 -0.5797 0.8146 6 C(13) Bbb -0.3969 -53.256 -19.003 -17.764 0.9890 -0.1083 -0.1005 Bcc 0.8107 108.791 38.819 36.289 0.1465 0.8076 0.5713 Baa -0.0722 -38.517 -13.744 -12.848 0.7552 -0.4945 0.4303 7 H(1) Bbb -0.0225 -12.007 -4.285 -4.005 -0.1206 0.5405 0.8327 Bcc 0.0947 50.524 18.028 16.853 0.6443 0.6807 -0.3486 Baa -0.0701 -37.415 -13.351 -12.480 0.9499 -0.0673 -0.3052 8 H(1) Bbb -0.0230 -12.293 -4.387 -4.101 0.1159 0.9828 0.1440 Bcc 0.0932 49.709 17.737 16.581 0.2902 -0.1722 0.9413 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019858501 0.035603749 -0.021697823 2 1 -0.001552616 -0.006819717 -0.002435686 3 1 0.002854482 0.003740291 -0.001079417 4 1 0.002270154 0.005366347 -0.001152538 5 6 -0.006833103 -0.022783572 0.009258519 6 6 0.049782567 -0.028489780 0.035175977 7 1 -0.010989967 -0.004159741 -0.014419069 8 1 -0.015673016 0.017542422 -0.003649963 ------------------------------------------------------------------- Cartesian Forces: Max 0.049782567 RMS 0.018638820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024650580 RMS 0.011696450 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.02681 0.02681 0.05087 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 RFO step: Lambda=-2.49869064D-02 EMin= 2.36824193D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.07105833 RMS(Int)= 0.02795441 Iteration 2 RMS(Cart)= 0.02355838 RMS(Int)= 0.01362767 Iteration 3 RMS(Cart)= 0.00085825 RMS(Int)= 0.01359769 Iteration 4 RMS(Cart)= 0.00002602 RMS(Int)= 0.01359767 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.01359767 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01359767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00365 0.00000 0.00867 0.00867 2.03068 R2 2.56096 -0.01394 0.00000 -0.02335 -0.02335 2.53761 R3 2.91018 -0.02442 0.00000 -0.07443 -0.07443 2.83575 R4 2.02201 0.00188 0.00000 0.00446 0.00446 2.02647 R5 2.02201 0.00244 0.00000 0.00580 0.00580 2.02781 R6 2.02201 0.00969 0.00000 0.02306 0.02306 2.04506 R7 2.02201 0.00967 0.00000 0.02301 0.02301 2.04502 A1 2.09440 -0.00140 0.00000 0.00079 0.00077 2.09517 A2 2.09440 -0.01129 0.00000 -0.04976 -0.04978 2.04462 A3 2.09440 0.01269 0.00000 0.04898 0.04897 2.14336 A4 2.09440 0.00234 0.00000 0.01194 0.01194 2.10634 A5 2.09440 0.00430 0.00000 0.02198 0.02198 2.11638 A6 2.09440 -0.00664 0.00000 -0.03392 -0.03392 2.06047 A7 1.91063 0.02184 0.00000 0.16827 0.13495 2.04558 A8 1.91063 0.02465 0.00000 0.18265 0.14947 2.06010 A9 1.91063 -0.00012 0.00000 0.11272 0.07108 1.98171 D1 -3.14159 -0.00045 0.00000 -0.00935 -0.00941 3.13218 D2 0.00000 -0.00043 0.00000 -0.00891 -0.00897 -0.00897 D3 0.00000 -0.00006 0.00000 -0.00006 0.00000 0.00000 D4 3.14159 -0.00004 0.00000 0.00038 0.00044 -3.14115 D5 -0.52360 -0.01092 0.00000 -0.06668 -0.07785 -0.60144 D6 1.57080 0.01740 0.00000 0.28626 0.29729 1.86809 D7 2.61799 -0.01131 0.00000 -0.07597 -0.08700 2.53099 D8 -1.57080 0.01701 0.00000 0.27698 0.28814 -1.28266 Item Value Threshold Converged? Maximum Force 0.024651 0.000450 NO RMS Force 0.011696 0.000300 NO Maximum Displacement 0.187375 0.001800 NO RMS Displacement 0.083307 0.001200 NO Predicted change in Energy=-1.704250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096037 1.470905 0.161202 2 1 0 0.464474 0.623237 0.510528 3 1 0 -0.015797 3.475269 -0.470437 4 1 0 1.592503 2.727179 0.017027 5 6 0 0.532209 2.625589 -0.113097 6 6 0 -1.576041 1.290324 -0.008569 7 1 0 -1.921571 0.318184 -0.335239 8 1 0 -2.231949 1.762932 0.710831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 2.103065 3.054021 0.000000 4 H 2.109545 2.437738 1.839535 0.000000 5 C 1.342843 2.098311 1.072361 1.073069 0.000000 6 C 1.500614 2.208658 2.724274 3.479207 2.497714 7 H 2.215354 2.549822 3.690181 4.275051 3.375574 8 H 2.224745 2.934234 3.039543 4.004694 3.010582 6 7 8 6 C 0.000000 7 H 1.082201 0.000000 8 H 1.082178 1.810495 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069673 0.446609 0.050022 2 1 0 -0.073951 1.511250 0.195847 3 1 0 -1.237163 -1.286207 -0.189140 4 1 0 -2.172618 0.279875 0.047926 5 6 0 -1.229384 -0.224996 -0.035097 6 6 0 1.268188 -0.223832 -0.061683 7 1 0 2.060488 0.330785 -0.547298 8 1 0 1.608459 -0.822388 0.773216 --------------------------------------------------------------------- Rotational constants (GHZ): 53.1432603 9.7663080 8.5458291 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.0817738766 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.35D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\allyl_frag_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 -0.029644 0.000663 0.001607 Ang= -3.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9594 S= 0.5997 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 and R2 ints in memory in canonical form, NReq=1328969. 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(UHF) = -115.796503899 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0026 = 0.0000 = 0.0000 = 0.5000 = 0.9637 S= 0.6017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9637, after 0.7595 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022750508 0.002438109 -0.005540397 2 1 0.001349658 -0.002821671 -0.004665228 3 1 0.001373829 0.001829264 -0.000210234 4 1 -0.000190051 0.001559844 -0.000507041 5 6 -0.000127941 -0.001487530 0.004261708 6 6 0.018213330 -0.012734492 0.017301345 7 1 0.001646547 0.003297781 -0.000923026 8 1 0.000485136 0.007918695 -0.009717127 ------------------------------------------------------------------- Cartesian Forces: Max 0.022750508 RMS 0.008111721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020636514 RMS 0.005449985 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.51D-02 DEPred=-1.70D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 5.0454D-01 1.4841D+00 Trust test= 8.87D-01 RLast= 4.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.01492 0.02680 0.02681 0.04061 Eigenvalues --- 0.15340 0.16000 0.16000 0.16000 0.17629 Eigenvalues --- 0.20659 0.25970 0.37186 0.37230 0.37230 Eigenvalues --- 0.37230 0.38811 0.54480 RFO step: Lambda=-2.71564727D-02 EMin= 2.13872109D-03 Quartic linear search produced a step of 1.53447. Iteration 1 RMS(Cart)= 0.09660312 RMS(Int)= 0.19853162 Iteration 2 RMS(Cart)= 0.06708708 RMS(Int)= 0.13055005 Iteration 3 RMS(Cart)= 0.05905240 RMS(Int)= 0.07323050 Iteration 4 RMS(Cart)= 0.05205637 RMS(Int)= 0.04702256 Iteration 5 RMS(Cart)= 0.00490137 RMS(Int)= 0.04669486 Iteration 6 RMS(Cart)= 0.00034976 RMS(Int)= 0.04669261 Iteration 7 RMS(Cart)= 0.00003843 RMS(Int)= 0.04669258 Iteration 8 RMS(Cart)= 0.00000427 RMS(Int)= 0.04669258 Iteration 9 RMS(Cart)= 0.00000047 RMS(Int)= 0.04669258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00141 0.01331 -0.00243 0.01088 2.04156 R2 2.53761 0.00141 -0.03583 0.03417 -0.00166 2.53594 R3 2.83575 -0.02064 -0.11421 -0.06132 -0.17553 2.66022 R4 2.02647 0.00082 0.00685 -0.00075 0.00610 2.03257 R5 2.02781 -0.00010 0.00890 -0.00745 0.00145 2.02926 R6 2.04506 -0.00321 0.03538 -0.04523 -0.00985 2.03522 R7 2.04502 -0.00330 0.03531 -0.04565 -0.01034 2.03468 A1 2.09517 -0.00111 0.00119 -0.00856 -0.00759 2.08758 A2 2.04462 -0.00152 -0.07638 0.03877 -0.03780 2.00682 A3 2.14336 0.00263 0.07514 -0.03038 0.04456 2.18792 A4 2.10634 0.00178 0.01832 0.00880 0.02712 2.13346 A5 2.11638 0.00078 0.03373 -0.01342 0.02031 2.13669 A6 2.06047 -0.00256 -0.05206 0.00462 -0.04744 2.01303 A7 2.04558 0.00063 0.20708 -0.04758 0.02744 2.07303 A8 2.06010 0.00448 0.22936 -0.01696 0.08034 2.14044 A9 1.98171 0.00208 0.10907 0.11093 0.08793 2.06964 D1 3.13218 -0.00008 -0.01444 -0.00416 -0.01882 3.11337 D2 -0.00897 -0.00024 -0.01377 -0.01072 -0.02470 -0.03367 D3 0.00000 0.00035 0.00000 0.01838 0.01860 0.01860 D4 -3.14115 0.00020 0.00068 0.01182 0.01271 -3.12844 D5 -0.60144 -0.00103 -0.11945 0.35134 0.23240 -0.36904 D6 1.86809 0.01051 0.45619 0.46262 0.91784 2.78593 D7 2.53099 -0.00145 -0.13350 0.32918 0.19665 2.72764 D8 -1.28266 0.01009 0.44214 0.44046 0.88209 -0.40057 Item Value Threshold Converged? Maximum Force 0.020637 0.000450 NO RMS Force 0.005450 0.000300 NO Maximum Displacement 0.761478 0.001800 NO RMS Displacement 0.257811 0.001200 NO Predicted change in Energy=-1.335705D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115278 1.435345 0.149332 2 1 0 0.483865 0.550002 0.305356 3 1 0 -0.066652 3.518741 -0.244090 4 1 0 1.555905 2.726721 -0.047592 5 6 0 0.487862 2.615907 -0.058903 6 6 0 -1.505876 1.216972 0.133450 7 1 0 -1.872677 0.225675 -0.073182 8 1 0 -2.219358 2.004256 0.307874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080346 0.000000 3 H 2.120774 3.068936 0.000000 4 H 2.121152 2.451927 1.816205 0.000000 5 C 1.341964 2.097776 1.075588 1.073836 0.000000 6 C 1.407729 2.105581 2.740811 3.418571 2.443157 7 H 2.145055 2.408686 3.759683 4.243944 3.359399 8 H 2.185394 3.069573 2.689325 3.860172 2.799587 6 7 8 6 C 0.000000 7 H 1.076991 0.000000 8 H 1.076707 1.851687 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028199 0.433409 0.042986 2 1 0 -0.002087 1.511950 0.099677 3 1 0 -1.284604 -1.268168 -0.111174 4 1 0 -2.146233 0.326767 0.000071 5 6 0 -1.210003 -0.198425 -0.027658 6 6 0 1.233012 -0.190261 -0.002678 7 1 0 2.085068 0.385959 -0.321862 8 1 0 1.378994 -1.224840 0.257388 --------------------------------------------------------------------- Rotational constants (GHZ): 55.6708925 10.3883429 8.8225040 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.3423262507 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.11D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\allyl_frag_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 -0.034163 0.003030 0.014512 Ang= -4.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9521 S= 0.5964 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 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.816255315 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.5000 = 0.9640 S= 0.6018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9640, after 0.7585 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014385301 -0.030787378 0.002993657 2 1 0.002108833 0.003418940 -0.005346150 3 1 -0.001679299 -0.001635006 0.000717580 4 1 -0.000234807 -0.002111238 0.000279633 5 6 0.016782584 0.032307240 0.000410852 6 6 -0.002045903 -0.003375082 0.000577849 7 1 -0.002582759 0.002440434 0.007209144 8 1 0.002036651 -0.000257910 -0.006842565 ------------------------------------------------------------------- Cartesian Forces: Max 0.032307240 RMS 0.010559758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031589975 RMS 0.007233720 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.98D-02 DEPred=-1.34D-02 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.33D+00 DXNew= 8.4853D-01 3.9886D+00 Trust test= 1.48D+00 RLast= 1.33D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.01444 0.01680 0.02681 0.02687 Eigenvalues --- 0.14962 0.15992 0.16000 0.16532 0.17167 Eigenvalues --- 0.19349 0.25573 0.37212 0.37230 0.37230 Eigenvalues --- 0.37244 0.38935 0.63168 RFO step: Lambda=-7.07197385D-03 EMin= 1.58487825D-03 Quartic linear search produced a step of 0.26782. Iteration 1 RMS(Cart)= 0.09064503 RMS(Int)= 0.10126070 Iteration 2 RMS(Cart)= 0.07719514 RMS(Int)= 0.03413417 Iteration 3 RMS(Cart)= 0.02909314 RMS(Int)= 0.00778324 Iteration 4 RMS(Cart)= 0.00128898 RMS(Int)= 0.00766088 Iteration 5 RMS(Cart)= 0.00000734 RMS(Int)= 0.00766088 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00766088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04156 -0.00240 0.00291 -0.00562 -0.00270 2.03885 R2 2.53594 0.03159 -0.00044 0.04834 0.04790 2.58384 R3 2.66022 0.00273 -0.04701 0.01719 -0.02982 2.63040 R4 2.03257 -0.00063 0.00163 -0.00153 0.00010 2.03267 R5 2.02926 -0.00045 0.00039 -0.00047 -0.00008 2.02917 R6 2.03522 -0.00275 -0.00264 -0.00254 -0.00518 2.03004 R7 2.03468 -0.00265 -0.00277 -0.00226 -0.00502 2.02966 A1 2.08758 -0.00335 -0.00203 -0.01701 -0.01930 2.06829 A2 2.00682 0.00461 -0.01012 0.02174 0.01137 2.01819 A3 2.18792 -0.00122 0.01193 -0.00292 0.00876 2.19669 A4 2.13346 -0.00174 0.00726 -0.01073 -0.00348 2.12998 A5 2.13669 -0.00125 0.00544 -0.00607 -0.00064 2.13605 A6 2.01303 0.00299 -0.01271 0.01678 0.00406 2.01709 A7 2.07303 0.00566 0.00735 0.03870 0.02455 2.09758 A8 2.14044 -0.00340 0.02152 -0.01334 -0.01331 2.12714 A9 2.06964 -0.00227 0.02355 -0.02511 -0.02335 2.04629 D1 3.11337 0.00096 -0.00504 0.03431 0.02908 -3.14074 D2 -0.03367 0.00066 -0.00662 0.02797 0.02116 -0.01251 D3 0.01860 -0.00018 0.00498 -0.01581 -0.01064 0.00796 D4 -3.12844 -0.00048 0.00340 -0.02215 -0.01856 3.13619 D5 -0.36904 0.00533 0.06224 0.27031 0.33389 -0.03515 D6 2.78593 0.00520 0.24581 0.24816 0.49224 -3.00501 D7 2.72764 0.00624 0.05266 0.31748 0.37188 3.09952 D8 -0.40057 0.00611 0.23624 0.29534 0.53023 0.12966 Item Value Threshold Converged? Maximum Force 0.031590 0.000450 NO RMS Force 0.007234 0.000300 NO Maximum Displacement 0.580072 0.001800 NO RMS Displacement 0.189860 0.001200 NO Predicted change in Energy=-1.004483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127238 1.420052 0.099134 2 1 0 0.484145 0.532294 0.145553 3 1 0 -0.061835 3.553933 -0.071889 4 1 0 1.560447 2.732251 -0.059768 5 6 0 0.491925 2.633169 -0.021373 6 6 0 -1.501614 1.208668 0.161781 7 1 0 -1.892382 0.209585 0.217894 8 1 0 -2.205657 2.003667 0.000913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078915 0.000000 3 H 2.141722 3.078259 0.000000 4 H 2.143687 2.457722 1.818546 0.000000 5 C 1.367310 2.107511 1.075644 1.073793 0.000000 6 C 1.391948 2.097852 2.761853 3.427333 2.457020 7 H 2.143611 2.399428 3.823551 4.285203 3.408215 8 H 2.161037 3.069348 2.646620 3.836412 2.770148 6 7 8 6 C 0.000000 7 H 1.074251 0.000000 8 H 1.074048 1.834109 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008857 0.433757 -0.000362 2 1 0 0.015921 1.512128 -0.023988 3 1 0 -1.315969 -1.262681 0.022744 4 1 0 -2.150969 0.352453 -0.012278 5 6 0 -1.225012 -0.191147 -0.000735 6 6 0 1.231913 -0.196790 0.020126 7 1 0 2.134103 0.384945 -0.020538 8 1 0 1.328651 -1.261765 -0.080116 --------------------------------------------------------------------- Rotational constants (GHZ): 56.3945394 10.3116502 8.7213018 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.1828280891 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.11D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\allyl_frag_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000614 0.000230 0.005701 Ang= -0.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9610 S= 0.6005 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 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.821935989 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.9662 S= 0.6028 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9662, after 0.7584 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004473394 -0.018314870 0.002047417 2 1 0.001552012 0.003214303 0.001361042 3 1 -0.001720561 -0.001845477 -0.000029821 4 1 -0.000569776 -0.002721161 -0.000010548 5 6 0.007297787 0.017889892 -0.001354327 6 6 -0.002020645 -0.000998765 -0.007647516 7 1 -0.000550026 0.001596932 0.001796559 8 1 0.000484602 0.001179146 0.003837195 ------------------------------------------------------------------- Cartesian Forces: Max 0.018314870 RMS 0.005949306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014211232 RMS 0.003611878 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.68D-03 DEPred=-1.00D-02 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 8.83D-01 DXNew= 1.4270D+00 2.6498D+00 Trust test= 5.66D-01 RLast= 8.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.01475 0.01696 0.02678 0.02688 Eigenvalues --- 0.13244 0.15146 0.16000 0.16063 0.16793 Eigenvalues --- 0.19377 0.25616 0.35448 0.37223 0.37230 Eigenvalues --- 0.37238 0.37572 0.40629 RFO step: Lambda=-2.41232547D-03 EMin= 1.05055018D-02 Quartic linear search produced a step of -0.09502. Iteration 1 RMS(Cart)= 0.04595389 RMS(Int)= 0.00470737 Iteration 2 RMS(Cart)= 0.00363708 RMS(Int)= 0.00295869 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00295867 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00295867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03885 -0.00171 0.00026 -0.00588 -0.00562 2.03323 R2 2.58384 0.01421 -0.00455 0.05015 0.04559 2.62944 R3 2.63040 0.00170 0.00283 -0.00188 0.00096 2.63136 R4 2.03267 -0.00069 -0.00001 -0.00171 -0.00172 2.03095 R5 2.02917 -0.00082 0.00001 -0.00131 -0.00130 2.02787 R6 2.03004 -0.00119 0.00049 -0.00119 -0.00069 2.02935 R7 2.02966 -0.00002 0.00048 0.00181 0.00229 2.03194 A1 2.06829 -0.00081 0.00183 -0.01914 -0.01756 2.05073 A2 2.01819 0.00529 -0.00108 0.03113 0.02978 2.04797 A3 2.19669 -0.00448 -0.00083 -0.01171 -0.01280 2.18389 A4 2.12998 -0.00148 0.00033 -0.01211 -0.01179 2.11819 A5 2.13605 -0.00194 0.00006 -0.01094 -0.01088 2.12516 A6 2.01709 0.00343 -0.00039 0.02313 0.02273 2.03982 A7 2.09758 0.00216 -0.00233 0.05060 0.03993 2.13750 A8 2.12714 -0.00128 0.00126 0.00379 -0.00329 2.12385 A9 2.04629 -0.00015 0.00222 -0.02065 -0.02680 2.01949 D1 -3.14074 0.00011 -0.00276 0.02459 0.02157 -3.11917 D2 -0.01251 0.00050 -0.00201 0.03260 0.03033 0.01782 D3 0.00796 -0.00049 0.00101 -0.02515 -0.02388 -0.01592 D4 3.13619 -0.00010 0.00176 -0.01714 -0.01512 3.12107 D5 -0.03515 0.00134 -0.03173 0.09736 0.06512 0.02997 D6 -3.00501 -0.00375 -0.04677 -0.13655 -0.18332 3.09485 D7 3.09952 0.00191 -0.03534 0.14566 0.11033 -3.07334 D8 0.12966 -0.00318 -0.05038 -0.08824 -0.13811 -0.00845 Item Value Threshold Converged? Maximum Force 0.014211 0.000450 NO RMS Force 0.003612 0.000300 NO Maximum Displacement 0.117193 0.001800 NO RMS Displacement 0.045502 0.001200 NO Predicted change in Energy=-1.407332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122795 1.400769 0.069109 2 1 0 0.510061 0.535328 0.159401 3 1 0 -0.075317 3.549672 -0.097465 4 1 0 1.565565 2.742415 -0.026234 5 6 0 0.497086 2.642896 -0.025589 6 6 0 -1.499243 1.192495 0.099765 7 1 0 -1.932168 0.219134 0.235306 8 1 0 -2.195398 2.010909 0.057952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075940 0.000000 3 H 2.155872 3.081382 0.000000 4 H 2.158626 2.453525 1.830090 0.000000 5 C 1.391438 2.115711 1.074734 1.073104 0.000000 6 C 1.392454 2.114883 2.760933 3.436740 2.470771 7 H 2.167421 2.463782 3.827678 4.320820 3.441506 8 H 2.160574 3.083365 2.624251 3.832366 2.766922 6 7 8 6 C 0.000000 7 H 1.073884 0.000000 8 H 1.075259 1.819671 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001649 0.445332 -0.010322 2 1 0 -0.001724 1.521022 0.012894 3 1 0 -1.307575 -1.269953 0.001532 4 1 0 -2.158002 0.350457 0.018078 5 6 0 -1.235557 -0.197635 0.002530 6 6 0 1.235192 -0.194310 -0.007242 7 1 0 2.162735 0.344433 0.044203 8 1 0 1.316646 -1.266278 0.013497 --------------------------------------------------------------------- Rotational constants (GHZ): 55.4151594 10.2076701 8.6211220 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8343151445 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.15D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\allyl_frag_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 -0.000024 0.000345 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9694 S= 0.6043 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 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.822721461 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0023 = 0.0000 = 0.0000 = 0.5000 = 0.9789 S= 0.6085 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9789, after 0.7593 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629651 -0.000920122 0.002786198 2 1 0.000111912 -0.000015654 -0.001313241 3 1 -0.000497584 -0.000842520 -0.000148969 4 1 -0.000555100 -0.001419995 -0.000061555 5 6 -0.002769459 -0.000286454 -0.000773549 6 6 -0.001304030 0.002979263 0.002526623 7 1 0.003511003 -0.000582113 -0.001605685 8 1 0.002132908 0.001087595 -0.001409822 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511003 RMS 0.001611494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004821984 RMS 0.002004988 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.85D-04 DEPred=-1.41D-03 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 2.4000D+00 8.3708D-01 Trust test= 5.58D-01 RLast= 2.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01304 0.01477 0.02674 0.02679 0.02772 Eigenvalues --- 0.12225 0.15127 0.16002 0.16063 0.16808 Eigenvalues --- 0.19490 0.24951 0.35738 0.37221 0.37229 Eigenvalues --- 0.37232 0.37592 0.43512 RFO step: Lambda=-4.37182963D-04 EMin= 1.30405374D-02 Quartic linear search produced a step of -0.27674. Iteration 1 RMS(Cart)= 0.02846034 RMS(Int)= 0.00108670 Iteration 2 RMS(Cart)= 0.00110021 RMS(Int)= 0.00041153 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00041153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03323 -0.00003 0.00156 -0.00301 -0.00146 2.03177 R2 2.62944 -0.00391 -0.01262 0.01240 -0.00022 2.62922 R3 2.63136 -0.00482 -0.00026 -0.00408 -0.00435 2.62701 R4 2.03095 -0.00044 0.00048 -0.00200 -0.00153 2.02943 R5 2.02787 -0.00068 0.00036 -0.00254 -0.00218 2.02569 R6 2.02935 -0.00109 0.00019 -0.00478 -0.00459 2.02476 R7 2.03194 -0.00050 -0.00063 -0.00233 -0.00297 2.02898 A1 2.05073 0.00161 0.00486 -0.00001 0.00453 2.05526 A2 2.04797 0.00191 -0.00824 0.02332 0.01475 2.06272 A3 2.18389 -0.00348 0.00354 -0.02201 -0.01879 2.16510 A4 2.11819 -0.00025 0.00326 -0.00671 -0.00346 2.11473 A5 2.12516 -0.00124 0.00301 -0.01218 -0.00918 2.11599 A6 2.03982 0.00150 -0.00629 0.01893 0.01263 2.05245 A7 2.13750 -0.00288 -0.01105 -0.00390 -0.01385 2.12365 A8 2.12385 -0.00094 0.00091 -0.01083 -0.00883 2.11502 A9 2.01949 0.00395 0.00742 0.01637 0.02487 2.04436 D1 -3.11917 -0.00082 -0.00597 -0.02720 -0.03302 3.13100 D2 0.01782 -0.00050 -0.00839 -0.01389 -0.02214 -0.00432 D3 -0.01592 0.00046 0.00661 0.01472 0.02118 0.00526 D4 3.12107 0.00079 0.00418 0.02803 0.03206 -3.13006 D5 0.02997 -0.00067 -0.01802 -0.02903 -0.04691 -0.01695 D6 3.09485 0.00165 0.05073 -0.00162 0.04927 -3.13906 D7 -3.07334 -0.00194 -0.03053 -0.07043 -0.10112 3.10873 D8 -0.00845 0.00038 0.03822 -0.04302 -0.00494 -0.01339 Item Value Threshold Converged? Maximum Force 0.004822 0.000450 NO RMS Force 0.002005 0.000300 NO Maximum Displacement 0.080671 0.001800 NO RMS Displacement 0.029047 0.001200 NO Predicted change in Energy=-3.433885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120217 1.395282 0.100683 2 1 0 0.516030 0.531102 0.166795 3 1 0 -0.094525 3.538515 -0.102998 4 1 0 1.555832 2.737123 -0.047730 5 6 0 0.488558 2.640218 -0.023036 6 6 0 -1.496479 1.200835 0.125585 7 1 0 -1.925173 0.221168 0.192617 8 1 0 -2.176236 2.029376 0.060330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075169 0.000000 3 H 2.153042 3.080600 0.000000 4 H 2.152140 2.448211 1.835473 0.000000 5 C 1.391323 2.117820 1.073926 1.071949 0.000000 6 C 1.390153 2.121422 2.735411 3.421523 2.456477 7 H 2.155194 2.460934 3.800454 4.301766 3.424092 8 H 2.151956 3.082930 2.576373 3.800121 2.735179 6 7 8 6 C 0.000000 7 H 1.071457 0.000000 8 H 1.073689 1.830341 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000103 0.452904 0.005217 2 1 0 -0.004509 1.528042 -0.001464 3 1 0 -1.287446 -1.272700 -0.004795 4 1 0 -2.149424 0.347776 -0.008427 5 6 0 -1.228276 -0.200412 -0.001178 6 6 0 1.228199 -0.198473 0.001405 7 1 0 2.152314 0.343207 -0.023356 8 1 0 1.288906 -1.270437 0.005383 --------------------------------------------------------------------- Rotational constants (GHZ): 54.5324152 10.3399617 8.6921786 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9734851033 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.13D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\allyl_frag_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000008 0.000235 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9785 S= 0.6084 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 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.822999056 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9770 S= 0.6077 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9770, after 0.7591 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035628 0.002582985 -0.001339331 2 1 -0.000319464 -0.000391527 0.000306160 3 1 0.000049663 -0.000055865 0.000156896 4 1 0.000227049 0.000334105 0.000126186 5 6 -0.000810011 -0.002282414 0.000517068 6 6 0.001290420 0.000124140 -0.000501204 7 1 0.000344805 -0.000819979 0.000731265 8 1 0.000253165 0.000508553 0.000002960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582985 RMS 0.000908523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002097801 RMS 0.000710507 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -2.78D-04 DEPred=-3.43D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.4000D+00 4.2137D-01 Trust test= 8.08D-01 RLast= 1.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01312 0.01744 0.02654 0.02679 0.03054 Eigenvalues --- 0.12999 0.14773 0.16013 0.16214 0.16722 Eigenvalues --- 0.20111 0.22255 0.36290 0.37205 0.37230 Eigenvalues --- 0.37286 0.37748 0.42648 RFO step: Lambda=-6.78854385D-05 EMin= 1.31243311D-02 Quartic linear search produced a step of -0.16762. Iteration 1 RMS(Cart)= 0.01038060 RMS(Int)= 0.00012593 Iteration 2 RMS(Cart)= 0.00011699 RMS(Int)= 0.00005287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 0.00014 0.00024 0.00046 0.00070 2.03248 R2 2.62922 -0.00210 0.00004 -0.00574 -0.00571 2.62351 R3 2.62701 -0.00184 0.00073 -0.00921 -0.00848 2.61853 R4 2.02943 -0.00009 0.00026 -0.00035 -0.00009 2.02933 R5 2.02569 0.00025 0.00037 0.00028 0.00064 2.02633 R6 2.02476 0.00066 0.00077 0.00180 0.00257 2.02733 R7 2.02898 0.00023 0.00050 0.00141 0.00191 2.03089 A1 2.05526 0.00018 -0.00076 0.00314 0.00240 2.05766 A2 2.06272 -0.00086 -0.00247 -0.00288 -0.00533 2.05739 A3 2.16510 0.00069 0.00315 -0.00014 0.00303 2.16813 A4 2.11473 -0.00020 0.00058 -0.00119 -0.00061 2.11412 A5 2.11599 0.00040 0.00154 0.00069 0.00223 2.11822 A6 2.05245 -0.00020 -0.00212 0.00052 -0.00160 2.05085 A7 2.12365 -0.00053 0.00232 -0.00561 -0.00314 2.12051 A8 2.11502 -0.00025 0.00148 -0.00126 0.00037 2.11539 A9 2.04436 0.00080 -0.00417 0.00695 0.00293 2.04729 D1 3.13100 0.00039 0.00553 0.00573 0.01127 -3.14092 D2 -0.00432 0.00012 0.00371 0.00186 0.00558 0.00126 D3 0.00526 -0.00012 -0.00355 -0.00349 -0.00705 -0.00179 D4 -3.13006 -0.00040 -0.00537 -0.00736 -0.01274 3.14039 D5 -0.01695 0.00032 0.00786 0.00903 0.01690 -0.00005 D6 -3.13906 -0.00030 -0.00826 0.00406 -0.00420 3.13992 D7 3.10873 0.00084 0.01695 0.01834 0.03528 -3.13918 D8 -0.01339 0.00023 0.00083 0.01337 0.01419 0.00079 Item Value Threshold Converged? Maximum Force 0.002098 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.033695 0.001800 NO RMS Displacement 0.010398 0.001200 NO Predicted change in Energy=-4.707431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122420 1.396783 0.089861 2 1 0 0.510417 0.530092 0.161641 3 1 0 -0.094367 3.538297 -0.097839 4 1 0 1.555149 2.736780 -0.040563 5 6 0 0.487485 2.638781 -0.023446 6 6 0 -1.493989 1.201842 0.119263 7 1 0 -1.918869 0.220975 0.210448 8 1 0 -2.175615 2.030068 0.052881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075541 0.000000 3 H 2.149907 3.079349 0.000000 4 H 2.151009 2.449862 1.834833 0.000000 5 C 1.388302 2.116921 1.073878 1.072289 0.000000 6 C 1.385665 2.114399 2.732233 3.417428 2.451815 7 H 2.150417 2.449360 3.798483 4.296636 3.419215 8 H 2.148960 3.078396 2.574698 3.798260 2.732848 6 7 8 6 C 0.000000 7 H 1.072818 0.000000 8 H 1.074700 1.834001 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000910 0.450213 -0.000608 2 1 0 0.001628 1.525753 0.000621 3 1 0 -1.287822 -1.270622 -0.000323 4 1 0 -2.147773 0.350210 0.000849 5 6 0 -1.226510 -0.198496 0.000205 6 6 0 1.225305 -0.198573 -0.000080 7 1 0 2.148862 0.347300 0.001458 8 1 0 1.286875 -1.271507 0.000292 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7916514 10.3749110 8.7231648 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0738164532 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.11D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\allyl_frag_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000001 0.000402 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9759 S= 0.6072 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 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.823032085 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9731 S= 0.6059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9731, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001503788 0.000045167 0.000180778 2 1 0.000097272 0.000032317 -0.000076443 3 1 0.000008272 0.000045229 0.000005293 4 1 -0.000021205 0.000148839 -0.000014622 5 6 0.000640303 0.000263870 -0.000114118 6 6 -0.002939038 -0.000522327 0.000092934 7 1 0.000262482 0.000283212 -0.000067924 8 1 0.000448125 -0.000296308 -0.000005899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002939038 RMS 0.000712736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002281492 RMS 0.000519328 Search for a local minimum. Step number 7 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.30D-05 DEPred=-4.71D-05 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 2.4000D+00 1.4403D-01 Trust test= 7.02D-01 RLast= 4.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01325 0.01737 0.02662 0.02679 0.03149 Eigenvalues --- 0.12918 0.13159 0.15924 0.16045 0.16570 Eigenvalues --- 0.20194 0.28562 0.37014 0.37209 0.37230 Eigenvalues --- 0.37259 0.39388 0.51044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.01854615D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77359 0.22641 Iteration 1 RMS(Cart)= 0.00172747 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 0.00003 -0.00016 0.00022 0.00006 2.03254 R2 2.62351 0.00070 0.00129 -0.00153 -0.00024 2.62328 R3 2.61853 0.00228 0.00192 0.00441 0.00633 2.62485 R4 2.02933 0.00003 0.00002 -0.00003 -0.00001 2.02932 R5 2.02633 -0.00001 -0.00015 0.00014 0.00000 2.02633 R6 2.02733 -0.00037 -0.00058 -0.00011 -0.00069 2.02664 R7 2.03089 -0.00051 -0.00043 -0.00067 -0.00110 2.02979 A1 2.05766 -0.00030 -0.00054 0.00000 -0.00053 2.05713 A2 2.05739 -0.00009 0.00121 -0.00159 -0.00038 2.05702 A3 2.16813 0.00040 -0.00069 0.00159 0.00091 2.16904 A4 2.11412 -0.00006 0.00014 -0.00058 -0.00044 2.11368 A5 2.11822 0.00018 -0.00050 0.00134 0.00084 2.11906 A6 2.05085 -0.00012 0.00036 -0.00077 -0.00040 2.05045 A7 2.12051 -0.00006 0.00071 -0.00211 -0.00139 2.11912 A8 2.11539 -0.00013 -0.00008 -0.00078 -0.00085 2.11454 A9 2.04729 0.00019 -0.00066 0.00289 0.00224 2.04952 D1 -3.14092 -0.00003 -0.00255 0.00274 0.00018 -3.14074 D2 0.00126 -0.00004 -0.00126 0.00027 -0.00099 0.00027 D3 -0.00179 0.00005 0.00160 -0.00037 0.00123 -0.00056 D4 3.14039 0.00004 0.00288 -0.00283 0.00006 3.14044 D5 -0.00005 0.00000 -0.00383 0.00288 -0.00095 -0.00100 D6 3.13992 0.00006 0.00095 0.00097 0.00192 -3.14134 D7 -3.13918 -0.00007 -0.00799 0.00598 -0.00200 -3.14118 D8 0.00079 -0.00001 -0.00321 0.00407 0.00087 0.00166 Item Value Threshold Converged? Maximum Force 0.002281 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.004823 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-8.419882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121746 1.397404 0.090335 2 1 0 0.511156 0.530679 0.161594 3 1 0 -0.093120 3.538522 -0.097489 4 1 0 1.556313 2.737305 -0.041056 5 6 0 0.488688 2.638934 -0.023723 6 6 0 -1.496541 1.201413 0.120068 7 1 0 -1.919492 0.220002 0.210063 8 1 0 -2.177467 2.029360 0.052453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075572 0.000000 3 H 2.149532 3.078863 0.000000 4 H 2.151391 2.450024 1.834602 0.000000 5 C 1.388177 2.116503 1.073872 1.072288 0.000000 6 C 1.389013 2.117180 2.734776 3.421234 2.455255 7 H 2.152324 2.450901 3.800368 4.298965 3.421289 8 H 2.150998 3.080040 2.577703 3.801453 2.736013 6 7 8 6 C 0.000000 7 H 1.072452 0.000000 8 H 1.074117 1.834439 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000444 0.450273 -0.000341 2 1 0 -0.000710 1.525844 0.000265 3 1 0 -1.287940 -1.271017 0.000211 4 1 0 -2.149437 0.348733 0.000586 5 6 0 -1.227506 -0.198847 -0.000006 6 6 0 1.227749 -0.198494 0.000215 7 1 0 2.149528 0.349665 0.000300 8 1 0 1.289763 -1.270819 -0.000571 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7791229 10.3495971 8.7049447 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0244215444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\allyl_frag_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000336 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9735 S= 0.6061 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.823039667 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419035 -0.000148340 0.000139319 2 1 -0.000030018 -0.000012808 -0.000034492 3 1 0.000019215 0.000081821 -0.000018932 4 1 -0.000026765 0.000038995 -0.000018807 5 6 0.000118246 0.000079967 -0.000013419 6 6 0.000114670 -0.000105333 -0.000082172 7 1 0.000082745 0.000112543 0.000000016 8 1 0.000140942 -0.000046845 0.000028487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419035 RMS 0.000116048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330449 RMS 0.000099010 Search for a local minimum. Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.58D-06 DEPred=-8.42D-06 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-03 DXNew= 2.4000D+00 2.3922D-02 Trust test= 9.01D-01 RLast= 7.97D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01314 0.01790 0.02676 0.02680 0.03150 Eigenvalues --- 0.12401 0.13049 0.15635 0.16081 0.16527 Eigenvalues --- 0.19934 0.33453 0.37097 0.37148 0.37227 Eigenvalues --- 0.37340 0.38064 0.50770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.44289246D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86449 0.10308 0.03243 Iteration 1 RMS(Cart)= 0.00058109 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03254 -0.00001 -0.00003 0.00001 -0.00002 2.03251 R2 2.62328 0.00023 0.00022 0.00047 0.00069 2.62397 R3 2.62485 -0.00033 -0.00058 -0.00034 -0.00092 2.62393 R4 2.02932 0.00006 0.00000 0.00014 0.00014 2.02947 R5 2.02633 -0.00002 -0.00002 -0.00002 -0.00004 2.02629 R6 2.02664 -0.00014 0.00001 -0.00032 -0.00031 2.02633 R7 2.02979 -0.00013 0.00009 -0.00040 -0.00031 2.02947 A1 2.05713 0.00000 -0.00001 -0.00014 -0.00015 2.05698 A2 2.05702 -0.00006 0.00022 -0.00058 -0.00035 2.05667 A3 2.16904 0.00006 -0.00022 0.00072 0.00050 2.16954 A4 2.11368 0.00005 0.00008 0.00014 0.00022 2.11390 A5 2.11906 0.00002 -0.00019 0.00039 0.00020 2.11926 A6 2.05045 -0.00007 0.00011 -0.00053 -0.00042 2.05003 A7 2.11912 0.00001 0.00029 -0.00002 0.00028 2.11940 A8 2.11454 -0.00008 0.00010 -0.00062 -0.00052 2.11402 A9 2.04952 0.00007 -0.00040 0.00064 0.00024 2.04977 D1 -3.14074 -0.00003 -0.00039 -0.00091 -0.00130 3.14115 D2 0.00027 -0.00001 -0.00005 -0.00062 -0.00067 -0.00040 D3 -0.00056 0.00001 0.00006 0.00074 0.00081 0.00025 D4 3.14044 0.00003 0.00041 0.00103 0.00144 -3.14130 D5 -0.00100 0.00003 -0.00042 0.00195 0.00153 0.00053 D6 -3.14134 0.00000 -0.00012 0.00032 0.00019 -3.14115 D7 -3.14118 -0.00001 -0.00087 0.00030 -0.00057 3.14143 D8 0.00166 -0.00004 -0.00058 -0.00134 -0.00192 -0.00025 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-4.832403D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3882 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.389 -DE/DX = -0.0003 ! ! R4 R(3,5) 1.0739 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0723 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0725 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0741 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 117.8648 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8584 -DE/DX = -0.0001 ! ! A3 A(5,1,6) 124.2767 -DE/DX = 0.0001 ! ! A4 A(1,5,3) 121.1051 -DE/DX = 0.0001 ! ! A5 A(1,5,4) 121.4129 -DE/DX = 0.0 ! ! A6 A(3,5,4) 117.4819 -DE/DX = -0.0001 ! ! A7 A(1,6,7) 121.4168 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.1541 -DE/DX = -0.0001 ! ! A9 A(7,6,8) 117.4291 -DE/DX = 0.0001 ! ! D1 D(2,1,5,3) 180.049 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) 0.0152 -DE/DX = 0.0 ! ! D3 D(6,1,5,3) -0.032 -DE/DX = 0.0 ! ! D4 D(6,1,5,4) -180.0658 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.0573 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9858 -DE/DX = 0.0 ! ! D7 D(5,1,6,7) 180.0237 -DE/DX = 0.0 ! ! D8 D(5,1,6,8) 0.0952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121746 1.397404 0.090335 2 1 0 0.511156 0.530679 0.161594 3 1 0 -0.093120 3.538522 -0.097489 4 1 0 1.556313 2.737305 -0.041056 5 6 0 0.488688 2.638934 -0.023723 6 6 0 -1.496541 1.201413 0.120068 7 1 0 -1.919492 0.220002 0.210063 8 1 0 -2.177467 2.029360 0.052453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075572 0.000000 3 H 2.149532 3.078863 0.000000 4 H 2.151391 2.450024 1.834602 0.000000 5 C 1.388177 2.116503 1.073872 1.072288 0.000000 6 C 1.389013 2.117180 2.734776 3.421234 2.455255 7 H 2.152324 2.450901 3.800368 4.298965 3.421289 8 H 2.150998 3.080040 2.577703 3.801453 2.736013 6 7 8 6 C 0.000000 7 H 1.072452 0.000000 8 H 1.074117 1.834439 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000444 0.450273 -0.000341 2 1 0 -0.000710 1.525844 0.000265 3 1 0 -1.287940 -1.271017 0.000211 4 1 0 -2.149437 0.348733 0.000586 5 6 0 -1.227506 -0.198847 -0.000006 6 6 0 1.227749 -0.198494 0.000215 7 1 0 2.149528 0.349665 0.000300 8 1 0 1.289763 -1.270819 -0.000571 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7791229 10.3495971 8.7049447 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17299 -11.17270 -11.16516 -1.07192 -0.94484 Alpha occ. eigenvalues -- -0.75873 -0.65679 -0.60319 -0.53994 -0.50765 Alpha occ. eigenvalues -- -0.46075 -0.33665 Alpha virt. eigenvalues -- 0.23150 0.28171 0.30863 0.32953 0.37779 Alpha virt. eigenvalues -- 0.39115 0.53004 0.58428 0.87943 0.90297 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02661 1.08342 1.12327 Alpha virt. eigenvalues -- 1.12844 1.30900 1.34483 1.38284 1.41023 Alpha virt. eigenvalues -- 1.56120 1.60747 1.73843 1.82612 2.07161 Beta occ. eigenvalues -- -11.18027 -11.15338 -11.15310 -1.05742 -0.86912 Beta occ. eigenvalues -- -0.74873 -0.64754 -0.59268 -0.52848 -0.50417 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13007 0.27088 0.28821 0.31850 0.34895 Beta virt. eigenvalues -- 0.38796 0.39225 0.53160 0.59055 0.88568 Beta virt. eigenvalues -- 0.90776 1.00469 1.03557 1.09275 1.10778 Beta virt. eigenvalues -- 1.11226 1.13329 1.31470 1.35473 1.38389 Beta virt. eigenvalues -- 1.41720 1.56679 1.61102 1.74682 1.86436 Beta virt. eigenvalues -- 2.06945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309749 0.398684 -0.051707 -0.045948 0.387027 0.386887 2 H 0.398684 0.443957 0.001811 -0.001182 -0.036123 -0.036049 3 H -0.051707 0.001811 0.465774 -0.020219 0.392859 0.001483 4 H -0.045948 -0.001182 -0.020219 0.463639 0.389410 0.002234 5 C 0.387027 -0.036123 0.392859 0.389410 5.343540 -0.089466 6 C 0.386887 -0.036049 0.001483 0.002234 -0.089466 5.343707 7 H -0.045879 -0.001176 0.000019 -0.000043 0.002234 0.389307 8 H -0.051555 0.001803 0.001594 0.000019 0.001495 0.392737 7 8 1 C -0.045879 -0.051555 2 H -0.001176 0.001803 3 H 0.000019 0.001594 4 H -0.000043 0.000019 5 C 0.002234 0.001495 6 C 0.389307 0.392737 7 H 0.463823 -0.020287 8 H -0.020287 0.465873 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881610 0.015425 0.002707 0.002574 -0.008364 -0.008427 2 H 0.015425 0.050415 -0.000001 0.000210 -0.004155 -0.004155 3 H 0.002707 -0.000001 -0.072325 0.002507 -0.018437 0.000023 4 H 0.002574 0.000210 0.002507 -0.074729 -0.018076 -0.000019 5 C -0.008364 -0.004155 -0.018437 -0.018076 1.158974 -0.030227 6 C -0.008427 -0.004155 0.000023 -0.000019 -0.030227 1.160690 7 H 0.002572 0.000210 -0.000010 0.000005 -0.000020 -0.018108 8 H 0.002699 -0.000001 -0.000068 -0.000010 0.000025 -0.018458 7 8 1 C 0.002572 0.002699 2 H 0.000210 -0.000001 3 H -0.000010 -0.000068 4 H 0.000005 -0.000010 5 C -0.000020 0.000025 6 C -0.018108 -0.018458 7 H -0.074849 0.002519 8 H 0.002519 -0.072449 Mulliken charges and spin densities: 1 2 1 C -0.287259 -0.872423 2 H 0.228276 0.057949 3 H 0.208385 -0.085603 4 H 0.212090 -0.087539 5 C -0.390975 1.079721 6 C -0.390841 1.081319 7 H 0.212002 -0.087681 8 H 0.208321 -0.085742 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058982 -0.814474 5 C 0.029500 0.906579 6 C 0.029483 0.907895 Electronic spatial extent (au): = 179.1746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0292 Z= 0.0005 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7692 YY= -17.6629 ZZ= -22.3682 XY= -0.0020 XZ= -0.0020 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4976 YY= 1.6039 ZZ= -3.1015 XY= -0.0020 XZ= -0.0020 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.4363 ZZZ= 0.0007 XYY= 0.0009 XXY= 0.9620 XXZ= 0.0029 XZZ= -0.0013 YZZ= 0.0199 YYZ= 0.0007 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9577 YYYY= -45.4798 ZZZZ= -23.3140 XXXY= -0.0068 XXXZ= -0.0080 YYYX= -0.0060 YYYZ= 0.0043 ZZZX= -0.0024 ZZZY= 0.0015 XXYY= -34.6785 XXZZ= -35.6061 YYZZ= -13.2343 XXYZ= 0.0024 YYXZ= -0.0026 ZZXY= 0.0000 N-N= 6.502442154435D+01 E-N=-3.990483597358D+02 KE= 1.155868002017D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16279 -183.00846 -65.30197 -61.04505 2 H(1) 0.01482 66.26556 23.64520 22.10381 3 H(1) -0.02145 -95.87229 -34.20962 -31.97955 4 H(1) -0.02192 -97.97830 -34.96109 -32.68204 5 C(13) 0.18452 207.43046 74.01634 69.19135 6 C(13) 0.18490 207.86845 74.17263 69.33745 7 H(1) -0.02195 -98.11785 -35.01089 -32.72859 8 H(1) -0.02148 -96.02509 -34.26414 -32.03052 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260052 0.218630 -0.478683 2 Atom 0.042090 -0.037918 -0.004172 3 Atom -0.055429 0.067008 -0.011579 4 Atom 0.032185 -0.022647 -0.009538 5 Atom -0.367294 -0.365263 0.732557 6 Atom -0.367869 -0.365808 0.733678 7 Atom 0.032193 -0.022621 -0.009573 8 Atom -0.055520 0.067133 -0.011613 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000086 0.000062 0.000116 2 Atom 0.000006 0.000007 -0.000046 3 Atom 0.003560 0.000031 -0.000011 4 Atom -0.063028 -0.000027 0.000039 5 Atom -0.014923 0.000624 0.000045 6 Atom 0.014910 -0.000396 -0.000381 7 Atom 0.063142 -0.000008 -0.000005 8 Atom -0.003773 -0.000025 0.000078 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4787 -64.235 -22.921 -21.426 -0.0001 -0.0002 1.0000 1 C(13) Bbb 0.2186 29.338 10.469 9.786 -0.0021 1.0000 0.0002 Bcc 0.2601 34.897 12.452 11.640 1.0000 0.0021 0.0001 Baa -0.0379 -20.231 -7.219 -6.748 -0.0001 1.0000 0.0014 2 H(1) Bbb -0.0042 -2.226 -0.794 -0.743 -0.0001 -0.0014 1.0000 Bcc 0.0421 22.457 8.013 7.491 1.0000 0.0001 0.0001 Baa -0.0555 -29.629 -10.572 -9.883 0.9996 -0.0290 -0.0007 3 H(1) Bbb -0.0116 -6.178 -2.205 -2.061 0.0007 0.0001 1.0000 Bcc 0.0671 35.807 12.777 11.944 0.0290 0.9996 -0.0001 Baa -0.0640 -34.128 -12.178 -11.384 0.5482 0.8363 -0.0003 4 H(1) Bbb -0.0095 -5.089 -1.816 -1.698 0.0006 0.0000 1.0000 Bcc 0.0735 39.217 13.994 13.081 0.8363 -0.5482 -0.0005 Baa -0.3812 -51.158 -18.255 -17.065 0.7307 0.6827 -0.0004 5 C(13) Bbb -0.3513 -47.144 -16.822 -15.726 -0.6827 0.7307 0.0004 Bcc 0.7326 98.302 35.077 32.790 0.0006 0.0000 1.0000 Baa -0.3818 -51.232 -18.281 -17.089 0.7311 -0.6823 0.0000 6 C(13) Bbb -0.3519 -47.221 -16.850 -15.751 0.6823 0.7311 0.0005 Bcc 0.7337 98.453 35.130 32.840 -0.0004 -0.0004 1.0000 Baa -0.0640 -34.173 -12.194 -11.399 -0.5486 0.8361 0.0000 7 H(1) Bbb -0.0096 -5.107 -1.822 -1.704 0.0001 0.0001 1.0000 Bcc 0.0736 39.280 14.016 13.102 0.8361 0.5486 -0.0001 Baa -0.0556 -29.685 -10.592 -9.902 0.9995 0.0307 0.0005 8 H(1) Bbb -0.0116 -6.196 -2.211 -2.067 -0.0005 -0.0010 1.0000 Bcc 0.0672 35.881 12.803 11.969 -0.0307 0.9995 0.0010 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|UHF|3-21G|C3H5(2)|KR411|22-Oct-2 013|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,2|C,-0 .1217462667,1.3974036074,0.0903350436|H,0.5111555181,0.5306788841,0.16 15942814|H,-0.0931203922,3.5385222699,-0.0974887026|H,1.5563132669,2.7 37304755,-0.0410562839|C,0.488688203,2.6389337835,-0.0237233111|C,-1.4 965407013,1.2014130258,0.1200680249|H,-1.9194921309,0.2200021295,0.210 0627502|H,-2.1774670569,2.0293598248,0.0524533375||Version=EM64W-G09Re vD.01|State=2-A|HF=-115.8230397|S2=0.974716|S2-1=0.|S2A=0.75898|RMSD=8 .170e-009|RMSF=1.160e-004|Dipole=0.0067065,-0.0092619,0.000946|Quadrup ole=1.1419679,1.1371396,-2.2791075,-0.0403719,-0.0245703,-0.3022395|PG =C01 [X(C3H5)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:32:58 2013.