Entering Link 1 = C:\G09W\l1.exe PID= 1216. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Computational Labs\Mod3\DA_TS_1_opt__freezecoord_AM1_6.chk --------------------------------------------- # opt=modredundant freq am1 geom=connectivity --------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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(Fragment=1) 2.08589 -1.10256 -1.68599 H(Fragment=1) 3.18263 -1.1567 -1.66166 H(Fragment=1) 1.67888 -0.08258 -1.668 C(Fragment=1) 1.3158 -2.18099 -1.73325 H(Fragment=1) 0.21906 -2.12685 -1.75758 H(Fragment=1) 1.72281 -3.20097 -1.75125 C(Fragment=2) 2.07281 -0.31614 0.15286 H(Fragment=2) 2.62786 -1.26309 0.15286 H(Fragment=2) 2.69717 0.58668 0.15286 C(Fragment=2) 0.7393 -0.25186 0.15286 H(Fragment=2) 0.2365 0.73243 0.15286 C(Fragment=2) -0.16149 -1.38745 0.15286 H(Fragment=2) -1.23437 -1.12184 0.15286 C(Fragment=2) 0.20458 -2.67134 0.15286 H(Fragment=2) 1.253 -2.99632 0.15286 H(Fragment=2) -0.53245 -3.48478 0.15286 The following ModRedundant input section has been read: B 4 14 2.0000 F B 1 7 2.0000 F Iteration 1 RMS(Cart)= 0.00980879 RMS(Int)= 0.03364279 Iteration 2 RMS(Cart)= 0.00413075 RMS(Int)= 0.03186692 Iteration 3 RMS(Cart)= 0.00174538 RMS(Int)= 0.03130823 Iteration 4 RMS(Cart)= 0.00073452 RMS(Int)= 0.03110927 Iteration 5 RMS(Cart)= 0.00030837 RMS(Int)= 0.03103224 Iteration 6 RMS(Cart)= 0.00012930 RMS(Int)= 0.03100110 Iteration 7 RMS(Cart)= 0.00005419 RMS(Int)= 0.03098825 Iteration 8 RMS(Cart)= 0.00002270 RMS(Int)= 0.03098290 Iteration 9 RMS(Cart)= 0.00000951 RMS(Int)= 0.03098066 Iteration 10 RMS(Cart)= 0.00000398 RMS(Int)= 0.03097973 Iteration 11 RMS(Cart)= 0.00000167 RMS(Int)= 0.03097934 Iteration 12 RMS(Cart)= 0.00000070 RMS(Int)= 0.03097917 Iteration 1 RMS(Cart)= 0.00976243 RMS(Int)= 0.02168817 Iteration 2 RMS(Cart)= 0.00973218 RMS(Int)= 0.02129712 Iteration 3 RMS(Cart)= 0.00708695 RMS(Int)= 0.02450444 Iteration 4 RMS(Cart)= 0.00412414 RMS(Int)= 0.02734414 Iteration 5 RMS(Cart)= 0.00240666 RMS(Int)= 0.02923271 Iteration 6 RMS(Cart)= 0.00140671 RMS(Int)= 0.03039893 Iteration 7 RMS(Cart)= 0.00082311 RMS(Int)= 0.03109944 Iteration 8 RMS(Cart)= 0.00048201 RMS(Int)= 0.03151501 Iteration 9 RMS(Cart)= 0.00028245 RMS(Int)= 0.03176001 Iteration 10 RMS(Cart)= 0.00016562 RMS(Int)= 0.03190398 Iteration 11 RMS(Cart)= 0.00009718 RMS(Int)= 0.03198843 Iteration 12 RMS(Cart)= 0.00005707 RMS(Int)= 0.03203792 Iteration 13 RMS(Cart)= 0.00003355 RMS(Int)= 0.03206691 Iteration 14 RMS(Cart)= 0.00001974 RMS(Int)= 0.03208388 Iteration 15 RMS(Cart)= 0.00001163 RMS(Int)= 0.03209383 Iteration 16 RMS(Cart)= 0.00000687 RMS(Int)= 0.03209965 Iteration 17 RMS(Cart)= 0.00000406 RMS(Int)= 0.03210306 Iteration 18 RMS(Cart)= 0.00000241 RMS(Int)= 0.03210506 Iteration 19 RMS(Cart)= 0.00000143 RMS(Int)= 0.03210623 Iteration 20 RMS(Cart)= 0.00000086 RMS(Int)= 0.03210691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1012 estimate D2E/DX2 ! ! R2 R(1,3) 1.1052 estimate D2E/DX2 ! ! R3 R(1,4) 1.3567 estimate D2E/DX2 ! ! R4 R(1,7) 2.0 Frozen ! ! R5 R(1,8) 1.919 estimate D2E/DX2 ! ! R6 R(1,10) 2.4033 estimate D2E/DX2 ! ! R7 R(2,7) 2.2881 estimate D2E/DX2 ! ! R8 R(3,7) 1.8884 estimate D2E/DX2 ! ! R9 R(3,10) 2.0383 estimate D2E/DX2 ! ! R10 R(4,5) 1.0578 estimate D2E/DX2 ! ! R11 R(4,6) 1.0983 estimate D2E/DX2 ! ! R12 R(4,14) 2.0 Frozen ! ! R13 R(4,15) 1.9543 estimate D2E/DX2 ! ! R14 R(5,12) 2.0397 estimate D2E/DX2 ! ! R15 R(5,14) 1.8627 estimate D2E/DX2 ! ! R16 R(7,8) 1.0943 estimate D2E/DX2 ! ! R17 R(7,9) 1.0977 estimate D2E/DX2 ! ! R18 R(7,10) 1.3233 estimate D2E/DX2 ! ! R19 R(10,11) 1.1053 estimate D2E/DX2 ! ! R20 R(10,12) 1.4179 estimate D2E/DX2 ! ! R21 R(12,13) 1.1053 estimate D2E/DX2 ! ! R22 R(12,14) 1.3481 estimate D2E/DX2 ! ! R23 R(14,15) 1.0636 estimate D2E/DX2 ! ! R24 R(14,16) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.5611 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.3654 estimate D2E/DX2 ! ! A3 A(2,1,8) 72.1939 estimate D2E/DX2 ! ! A4 A(2,1,10) 123.7025 estimate D2E/DX2 ! ! A5 A(3,1,4) 124.0735 estimate D2E/DX2 ! ! A6 A(3,1,8) 99.9133 estimate D2E/DX2 ! ! A7 A(4,1,7) 109.9212 estimate D2E/DX2 ! ! A8 A(4,1,8) 96.7785 estimate D2E/DX2 ! ! A9 A(4,1,10) 89.5386 estimate D2E/DX2 ! ! A10 A(8,1,10) 57.8152 estimate D2E/DX2 ! ! A11 A(1,4,5) 121.9941 estimate D2E/DX2 ! ! A12 A(1,4,6) 122.3719 estimate D2E/DX2 ! ! A13 A(1,4,14) 115.1148 estimate D2E/DX2 ! ! A14 A(1,4,15) 105.3082 estimate D2E/DX2 ! ! A15 A(5,4,6) 115.5393 estimate D2E/DX2 ! ! A16 A(5,4,15) 97.4485 estimate D2E/DX2 ! ! A17 A(6,4,14) 89.1315 estimate D2E/DX2 ! ! A18 A(6,4,15) 68.9243 estimate D2E/DX2 ! ! A19 A(4,5,12) 96.9629 estimate D2E/DX2 ! ! A20 A(1,7,9) 109.8974 estimate D2E/DX2 ! ! A21 A(2,7,3) 51.3757 estimate D2E/DX2 ! ! A22 A(2,7,8) 55.5909 estimate D2E/DX2 ! ! A23 A(2,7,9) 92.4445 estimate D2E/DX2 ! ! A24 A(2,7,10) 119.0347 estimate D2E/DX2 ! ! A25 A(3,7,8) 102.1637 estimate D2E/DX2 ! ! A26 A(3,7,9) 91.6747 estimate D2E/DX2 ! ! A27 A(8,7,9) 114.9604 estimate D2E/DX2 ! ! A28 A(8,7,10) 123.4554 estimate D2E/DX2 ! ! A29 A(9,7,10) 121.5819 estimate D2E/DX2 ! ! A30 A(1,10,11) 125.3795 estimate D2E/DX2 ! ! A31 A(1,10,12) 90.6098 estimate D2E/DX2 ! ! A32 A(3,10,11) 98.2853 estimate D2E/DX2 ! ! A33 A(3,10,12) 107.5966 estimate D2E/DX2 ! ! A34 A(7,10,11) 120.5931 estimate D2E/DX2 ! ! A35 A(7,10,12) 123.7323 estimate D2E/DX2 ! ! A36 A(11,10,12) 115.6681 estimate D2E/DX2 ! ! A37 A(5,12,10) 104.222 estimate D2E/DX2 ! ! A38 A(5,12,13) 103.6165 estimate D2E/DX2 ! ! A39 A(10,12,13) 114.2834 estimate D2E/DX2 ! ! A40 A(10,12,14) 123.0891 estimate D2E/DX2 ! ! A41 A(13,12,14) 122.62 estimate D2E/DX2 ! ! A42 A(4,14,12) 89.8413 estimate D2E/DX2 ! ! A43 A(4,14,16) 116.9978 estimate D2E/DX2 ! ! A44 A(5,14,15) 102.7372 estimate D2E/DX2 ! ! A45 A(5,14,16) 98.2401 estimate D2E/DX2 ! ! A46 A(12,14,15) 126.5432 estimate D2E/DX2 ! ! A47 A(12,14,16) 119.4284 estimate D2E/DX2 ! ! A48 A(15,14,16) 113.5347 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -176.2371 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0659 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 106.167 estimate D2E/DX2 ! ! D4 D(2,1,4,15) 74.5258 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 3.7364 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -179.9606 estimate D2E/DX2 ! ! D7 D(3,1,4,14) -73.8595 estimate D2E/DX2 ! ! D8 D(3,1,4,15) -105.5007 estimate D2E/DX2 ! ! D9 D(7,1,4,5) 80.1044 estimate D2E/DX2 ! ! D10 D(7,1,4,6) -103.5926 estimate D2E/DX2 ! ! D11 D(7,1,4,14) 2.5085 estimate D2E/DX2 ! ! D12 D(7,1,4,15) -29.1327 estimate D2E/DX2 ! ! D13 D(8,1,4,5) 110.5763 estimate D2E/DX2 ! ! D14 D(8,1,4,6) -73.1207 estimate D2E/DX2 ! ! D15 D(8,1,4,14) 32.9805 estimate D2E/DX2 ! ! D16 D(8,1,4,15) 1.3393 estimate D2E/DX2 ! ! D17 D(10,1,4,5) 53.0815 estimate D2E/DX2 ! ! D18 D(10,1,4,6) -130.6155 estimate D2E/DX2 ! ! D19 D(10,1,4,14) -24.5143 estimate D2E/DX2 ! ! D20 D(10,1,4,15) -56.1555 estimate D2E/DX2 ! ! D21 D(4,1,7,9) -179.5626 estimate D2E/DX2 ! ! D22 D(2,1,10,11) 105.5502 estimate D2E/DX2 ! ! D23 D(2,1,10,12) -131.8442 estimate D2E/DX2 ! ! D24 D(4,1,10,11) -124.7985 estimate D2E/DX2 ! ! D25 D(4,1,10,12) -2.193 estimate D2E/DX2 ! ! D26 D(8,1,10,11) 136.8912 estimate D2E/DX2 ! ! D27 D(8,1,10,12) -100.5033 estimate D2E/DX2 ! ! D28 D(1,3,7,10) -112.2753 estimate D2E/DX2 ! ! D29 D(1,4,5,12) -69.1215 estimate D2E/DX2 ! ! D30 D(6,4,5,12) 114.3388 estimate D2E/DX2 ! ! D31 D(15,4,5,12) 44.1831 estimate D2E/DX2 ! ! D32 D(1,4,14,12) 51.0249 estimate D2E/DX2 ! ! D33 D(1,4,14,16) 174.3932 estimate D2E/DX2 ! ! D34 D(6,4,14,12) 176.7769 estimate D2E/DX2 ! ! D35 D(6,4,14,16) -59.8548 estimate D2E/DX2 ! ! D36 D(4,5,12,10) 52.4443 estimate D2E/DX2 ! ! D37 D(4,5,12,13) 172.3065 estimate D2E/DX2 ! ! D38 D(2,7,10,11) -114.2345 estimate D2E/DX2 ! ! D39 D(2,7,10,12) 64.8015 estimate D2E/DX2 ! ! D40 D(8,7,10,11) 179.8375 estimate D2E/DX2 ! ! D41 D(8,7,10,12) -1.1266 estimate D2E/DX2 ! ! D42 D(9,7,10,11) -0.7487 estimate D2E/DX2 ! ! D43 D(9,7,10,12) 178.2873 estimate D2E/DX2 ! ! D44 D(1,10,12,5) -18.9948 estimate D2E/DX2 ! ! D45 D(1,10,12,13) -131.3773 estimate D2E/DX2 ! ! D46 D(1,10,12,14) 47.6497 estimate D2E/DX2 ! ! D47 D(3,10,12,5) 2.6893 estimate D2E/DX2 ! ! D48 D(3,10,12,13) -109.6932 estimate D2E/DX2 ! ! D49 D(3,10,12,14) 69.3338 estimate D2E/DX2 ! ! D50 D(7,10,12,5) -67.7182 estimate D2E/DX2 ! ! D51 D(7,10,12,13) 179.8993 estimate D2E/DX2 ! ! D52 D(7,10,12,14) -1.0738 estimate D2E/DX2 ! ! D53 D(11,10,12,5) 111.361 estimate D2E/DX2 ! ! D54 D(11,10,12,13) -1.0214 estimate D2E/DX2 ! ! D55 D(11,10,12,14) 178.0055 estimate D2E/DX2 ! ! D56 D(10,12,14,4) -60.6718 estimate D2E/DX2 ! ! D57 D(10,12,14,15) 6.629 estimate D2E/DX2 ! ! D58 D(10,12,14,16) 178.0196 estimate D2E/DX2 ! ! D59 D(13,12,14,4) 118.2751 estimate D2E/DX2 ! ! D60 D(13,12,14,15) -174.4241 estimate D2E/DX2 ! ! D61 D(13,12,14,16) -3.0334 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032700 -1.123919 -1.658136 2 1 0 3.131778 -1.191845 -1.649057 3 1 0 1.654198 -0.085552 -1.653963 4 6 0 1.237252 -2.222823 -1.673442 5 1 0 0.184009 -2.151421 -1.740975 6 1 0 1.643870 -3.243120 -1.676589 7 6 0 2.056641 -0.325484 0.175418 8 1 0 2.596079 -1.277549 0.169893 9 1 0 2.694134 0.568073 0.185487 10 6 0 0.736493 -0.234867 0.159911 11 1 0 0.240296 0.752726 0.169141 12 6 0 -0.129219 -1.356725 0.111242 13 1 0 -1.204538 -1.101198 0.106305 14 6 0 0.315914 -2.627968 0.054856 15 1 0 1.326252 -2.949465 0.138551 16 1 0 -0.407874 -3.453236 0.052200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101213 0.000000 3 H 1.105209 1.845847 0.000000 4 C 1.356673 2.157021 2.177648 0.000000 5 H 2.116667 3.101383 2.537093 1.057818 0.000000 6 H 2.154656 2.534238 3.157666 1.098342 1.824047 7 C 1.999997 2.288058 1.888428 2.773008 3.242430 8 H 1.919033 1.898130 2.373699 2.477466 3.198929 9 H 2.588296 2.579611 2.211847 3.656121 4.172244 10 C 2.403302 3.150486 2.038287 2.750257 2.755319 11 H 3.173870 3.930378 2.454697 3.639083 3.476460 12 C 2.803353 3.709439 2.812900 2.408830 2.039696 13 H 3.686934 4.679012 3.507486 3.223024 2.538400 14 C 2.853745 3.590942 3.342895 2.000005 1.862660 15 H 2.657023 3.089449 3.394503 1.954290 2.339703 16 H 3.782508 4.531810 4.301677 2.682945 2.293583 6 7 8 9 10 6 H 0.000000 7 C 3.480360 0.000000 8 H 2.860012 1.094281 0.000000 9 H 4.369848 1.097699 1.848290 0.000000 10 C 3.639458 1.323345 2.131981 2.116063 0.000000 11 H 4.619905 2.112271 3.109940 2.460830 1.105276 12 C 3.146215 2.417759 2.727078 3.417847 1.417883 13 H 3.984968 3.352879 3.805238 4.241742 2.126266 14 C 2.267108 2.888962 2.652550 3.985935 2.432049 15 H 1.865971 2.723986 2.099701 3.774437 2.778006 16 H 2.691192 3.983949 3.710957 5.080467 3.417467 11 12 13 14 15 11 H 0.000000 12 C 2.142353 0.000000 13 H 2.351282 1.105274 0.000000 14 C 3.383471 1.348103 2.155331 0.000000 15 H 3.858296 2.157767 3.134012 1.063555 0.000000 16 H 4.257219 2.115772 2.483885 1.097699 1.807882 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 -0.844647 1.218622 -0.339359 2 1 0 -1.507526 1.790312 0.328797 3 1 0 -1.385228 0.534081 -1.018080 4 6 0 0.504763 1.356822 -0.315812 5 1 0 1.132211 0.848699 -0.999258 6 1 0 1.013415 2.045998 0.371694 7 6 0 -1.371709 -0.480444 0.574628 8 1 0 -1.001275 0.244014 1.306331 9 1 0 -2.463025 -0.595720 0.548499 10 6 0 -0.582576 -1.168073 -0.235112 11 1 0 -1.007870 -1.890625 -0.955306 12 6 0 0.828226 -1.029642 -0.264555 13 1 0 1.333683 -1.681693 -1.000064 14 6 0 1.499299 -0.163410 0.520737 15 1 0 1.090123 0.430518 1.302386 16 1 0 2.595363 -0.128841 0.471839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7211683 4.3103164 2.7202822 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2854628697 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.205435427138 A.U. after 15 cycles Convg = 0.2507D-08 -V/T = 1.0095 ********************************************************************** 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) Virtual (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 -- -1.44300 -1.16493 -1.15241 -0.89365 -0.81235 Alpha occ. eigenvalues -- -0.68780 -0.63175 -0.60555 -0.55274 -0.51537 Alpha occ. eigenvalues -- -0.50968 -0.46610 -0.45399 -0.43118 -0.42395 Alpha occ. eigenvalues -- -0.32336 -0.31979 Alpha virt. eigenvalues -- 0.02070 0.04553 0.10311 0.14426 0.14728 Alpha virt. eigenvalues -- 0.15279 0.15959 0.16599 0.16690 0.18523 Alpha virt. eigenvalues -- 0.18893 0.19289 0.20658 0.20772 0.21320 Alpha virt. eigenvalues -- 0.21481 0.22086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245992 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.893760 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.866842 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.248743 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.869900 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891947 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172074 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874053 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.889604 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.179988 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878237 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.180838 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.874190 0.000000 0.000000 0.000000 14 C 0.000000 4.164759 0.000000 0.000000 15 H 0.000000 0.000000 0.876387 0.000000 16 H 0.000000 0.000000 0.000000 0.892688 Mulliken atomic charges: 1 1 C -0.245992 2 H 0.106240 3 H 0.133158 4 C -0.248743 5 H 0.130100 6 H 0.108053 7 C -0.172074 8 H 0.125947 9 H 0.110396 10 C -0.179988 11 H 0.121763 12 C -0.180838 13 H 0.125810 14 C -0.164759 15 H 0.123613 16 H 0.107312 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006593 4 C -0.010590 7 C 0.064270 10 C -0.058225 12 C -0.055028 14 C 0.066166 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Condensed to fragments (all electrons): 1 -0.017183 2 0.017183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0251 Y= 0.1332 Z= 0.4234 Tot= 0.4445 N-N= 1.462854628697D+02 E-N=-2.478168830188D+02 KE=-2.156798932998D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016800270 -0.006790040 -0.046050587 2 1 0.002520920 -0.004098869 -0.013707926 3 1 0.000413889 -0.000297893 -0.045285260 4 6 0.042239007 -0.007221354 -0.052793502 5 1 -0.030828240 0.000890669 -0.047396258 6 1 0.007270597 -0.002420485 -0.014939430 7 6 0.050983010 0.011025982 0.035502279 8 1 0.009744501 -0.006147065 0.033118337 9 1 0.002666582 0.002056331 0.002436934 10 6 -0.068641250 0.016073432 0.040988187 11 1 0.000357811 0.001024796 0.000166732 12 6 -0.021871667 0.031790084 0.040569844 13 1 -0.000093142 -0.005638455 -0.001132060 14 6 -0.035144089 -0.016211014 0.042186058 15 1 0.026062447 -0.010450877 0.030528506 16 1 -0.002480646 -0.003585243 -0.004191855 ------------------------------------------------------------------- Cartesian Forces: Max 0.068641250 RMS 0.026178832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045391933 RMS 0.009523820 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02334 0.03204 0.03287 0.03441 0.04066 Eigenvalues --- 0.04228 0.04524 0.04623 0.05230 0.05422 Eigenvalues --- 0.05782 0.06274 0.06890 0.07091 0.07356 Eigenvalues --- 0.08517 0.08908 0.10028 0.10863 0.10989 Eigenvalues --- 0.11255 0.11961 0.12736 0.13429 0.14407 Eigenvalues --- 0.16425 0.26485 0.27635 0.29155 0.29759 Eigenvalues --- 0.33095 0.33105 0.33106 0.33866 0.33938 Eigenvalues --- 0.33938 0.36790 0.44474 0.48203 0.50644 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.39786631D-02 EMin= 2.33370935D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.02087280 RMS(Int)= 0.00056828 Iteration 2 RMS(Cart)= 0.00036494 RMS(Int)= 0.00033258 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00033258 Iteration 1 RMS(Cart)= 0.00005173 RMS(Int)= 0.00007846 Iteration 2 RMS(Cart)= 0.00003023 RMS(Int)= 0.00008734 Iteration 3 RMS(Cart)= 0.00001775 RMS(Int)= 0.00009953 Iteration 4 RMS(Cart)= 0.00001049 RMS(Int)= 0.00010852 Iteration 5 RMS(Cart)= 0.00000625 RMS(Int)= 0.00011440 Iteration 6 RMS(Cart)= 0.00000376 RMS(Int)= 0.00011811 Iteration 7 RMS(Cart)= 0.00000229 RMS(Int)= 0.00012043 Iteration 8 RMS(Cart)= 0.00000141 RMS(Int)= 0.00012186 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00012276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08099 0.00001 0.00000 0.00080 0.00078 2.08177 R2 2.08854 0.00100 0.00000 -0.00236 -0.00223 2.08631 R3 2.56374 0.00908 0.00000 0.01503 0.01450 2.57824 R4 3.77945 0.01966 0.00000 0.00000 -0.00001 3.77943 R5 3.62645 0.02702 0.00000 0.08235 0.08224 3.70869 R6 4.54158 0.03326 0.00000 0.09025 0.09051 4.63209 R7 4.32380 0.00921 0.00000 0.02676 0.02699 4.35080 R8 3.56861 0.02139 0.00000 0.07568 0.07571 3.64432 R9 3.85180 0.02350 0.00000 0.14363 0.14427 3.99607 R10 1.99899 0.03140 0.00000 0.03728 0.03737 2.03635 R11 2.07557 0.00498 0.00000 0.00784 0.00784 2.08340 R12 3.77946 0.03253 0.00000 0.00000 -0.00001 3.77945 R13 3.69307 0.02664 0.00000 0.06948 0.07045 3.76352 R14 3.85447 0.02948 0.00000 0.13552 0.13624 3.99071 R15 3.51992 0.02571 0.00000 0.05419 0.05476 3.57468 R16 2.06789 0.00440 0.00000 0.00779 0.00814 2.07603 R17 2.07435 0.00324 0.00000 0.00509 0.00509 2.07944 R18 2.50076 0.04539 0.00000 0.05186 0.05202 2.55278 R19 2.08867 0.00076 0.00000 0.00121 0.00121 2.08988 R20 2.67941 0.01027 0.00000 0.00611 0.00664 2.68605 R21 2.08867 -0.00121 0.00000 -0.00194 -0.00194 2.08673 R22 2.54755 0.02001 0.00000 0.02655 0.02657 2.57412 R23 2.00983 0.02707 0.00000 0.03656 0.03682 2.04665 R24 2.07435 0.00434 0.00000 0.00681 0.00681 2.08116 A1 1.98202 0.00518 0.00000 0.01740 0.01697 1.99898 A2 2.13568 -0.00044 0.00000 -0.00915 -0.00925 2.12643 A3 1.26002 -0.00102 0.00000 0.01339 0.01335 1.27337 A4 2.15902 0.00274 0.00000 0.01501 0.01489 2.17390 A5 2.16549 -0.00473 0.00000 -0.00828 -0.00927 2.15622 A6 1.74382 0.00099 0.00000 0.03465 0.03448 1.77829 A7 1.91849 0.00559 0.00000 0.00390 0.00373 1.92222 A8 1.68910 0.00357 0.00000 0.00427 0.00469 1.69379 A9 1.56274 0.00065 0.00000 0.00152 0.00159 1.56434 A10 1.00906 0.00299 0.00000 -0.00313 -0.00334 1.00573 A11 2.12920 -0.00117 0.00000 -0.00314 -0.00355 2.12565 A12 2.13579 -0.00358 0.00000 -0.01042 -0.01039 2.12541 A13 2.00913 -0.00189 0.00000 -0.01048 -0.01054 1.99859 A14 1.83797 -0.00493 0.00000 -0.02277 -0.02202 1.81596 A15 2.01654 0.00472 0.00000 0.01148 0.01119 2.02773 A16 1.70080 0.00033 0.00000 0.03203 0.03136 1.73216 A17 1.55564 0.00718 0.00000 0.02359 0.02376 1.57940 A18 1.20296 0.00627 0.00000 0.02724 0.02706 1.23002 A19 1.69232 0.00092 0.00000 -0.02438 -0.02395 1.66837 A20 1.91807 0.00044 0.00000 -0.00150 -0.00155 1.91652 A21 0.89668 -0.00119 0.00000 -0.00474 -0.00496 0.89172 A22 0.97024 0.00624 0.00000 0.03548 0.03527 1.00552 A23 1.61346 0.00102 0.00000 0.00081 0.00091 1.61437 A24 2.07755 -0.00515 0.00000 0.02635 0.02604 2.10359 A25 1.78309 0.00274 0.00000 0.03539 0.03501 1.81810 A26 1.60003 0.00542 0.00000 0.00376 0.00386 1.60388 A27 2.00644 0.00222 0.00000 -0.01084 -0.01168 1.99476 A28 2.15470 -0.00447 0.00000 0.01757 0.01626 2.17096 A29 2.12200 0.00228 0.00000 -0.00607 -0.00654 2.11546 A30 2.18828 -0.00070 0.00000 -0.00131 -0.00159 2.18669 A31 1.58144 0.00377 0.00000 0.00278 0.00271 1.58415 A32 1.71540 0.00289 0.00000 0.00681 0.00669 1.72209 A33 1.87791 -0.00072 0.00000 -0.01396 -0.01384 1.86408 A34 2.10475 -0.00034 0.00000 0.00308 0.00291 2.10766 A35 2.15954 0.00285 0.00000 -0.00797 -0.00820 2.15134 A36 2.01879 -0.00253 0.00000 0.00445 0.00445 2.02324 A37 1.81902 -0.00157 0.00000 -0.00486 -0.00524 1.81377 A38 1.80845 -0.00271 0.00000 -0.00717 -0.00708 1.80137 A39 1.99462 0.00588 0.00000 0.02139 0.02135 2.01597 A40 2.14831 -0.00428 0.00000 -0.01869 -0.01891 2.12940 A41 2.14012 -0.00164 0.00000 -0.00318 -0.00335 2.13677 A42 1.56803 0.00330 0.00000 0.04085 0.04109 1.60912 A43 2.04200 -0.00205 0.00000 -0.01596 -0.01622 2.02578 A44 1.79310 0.00119 0.00000 0.04127 0.04086 1.83396 A45 1.71461 -0.00293 0.00000 -0.01752 -0.01734 1.69727 A46 2.20860 -0.00362 0.00000 0.00041 -0.00101 2.20759 A47 2.08442 0.00058 0.00000 -0.00598 -0.00612 2.07829 A48 1.98155 0.00314 0.00000 -0.00346 -0.00417 1.97739 D1 -3.07592 -0.00080 0.00000 0.04434 0.04395 -3.03196 D2 0.00115 -0.00110 0.00000 0.00405 0.00396 0.00511 D3 1.85296 0.00478 0.00000 0.02083 0.02090 1.87387 D4 1.30072 0.00310 0.00000 0.02206 0.02222 1.32294 D5 0.06521 -0.00419 0.00000 -0.01863 -0.01870 0.04651 D6 -3.14091 -0.00449 0.00000 -0.05892 -0.05869 3.08359 D7 -1.28909 0.00139 0.00000 -0.04214 -0.04175 -1.33084 D8 -1.84133 -0.00029 0.00000 -0.04091 -0.04044 -1.88177 D9 1.39808 0.00102 0.00000 0.02749 0.02712 1.42520 D10 -1.80803 0.00072 0.00000 -0.01280 -0.01287 -1.82091 D11 0.04378 0.00659 0.00000 0.00398 0.00407 0.04785 D12 -0.50846 0.00492 0.00000 0.00521 0.00538 -0.50308 D13 1.92992 -0.00185 0.00000 0.02517 0.02476 1.95468 D14 -1.27620 -0.00215 0.00000 -0.01512 -0.01523 -1.29143 D15 0.57562 0.00372 0.00000 0.00166 0.00171 0.57732 D16 0.02337 0.00205 0.00000 0.00289 0.00302 0.02639 D17 0.92645 -0.00467 0.00000 0.02847 0.02830 0.95474 D18 -2.27967 -0.00496 0.00000 -0.01182 -0.01169 -2.29136 D19 -0.42786 0.00091 0.00000 0.00496 0.00525 -0.42261 D20 -0.98010 -0.00077 0.00000 0.00619 0.00656 -0.97354 D21 -3.13396 -0.00129 0.00000 -0.00213 -0.00181 -3.13577 D22 1.84220 -0.00119 0.00000 -0.00409 -0.00379 1.83841 D23 -2.30112 -0.00164 0.00000 0.00350 0.00361 -2.29750 D24 -2.17814 0.00028 0.00000 -0.00671 -0.00647 -2.18462 D25 -0.03827 -0.00017 0.00000 0.00088 0.00093 -0.03734 D26 2.38920 -0.00324 0.00000 -0.01112 -0.01136 2.37784 D27 -1.75411 -0.00369 0.00000 -0.00353 -0.00396 -1.75807 D28 -1.95957 -0.00450 0.00000 -0.01567 -0.01574 -1.97531 D29 -1.20640 0.00328 0.00000 -0.01942 -0.01937 -1.22577 D30 1.99559 0.00383 0.00000 0.01902 0.01922 2.01481 D31 0.77114 -0.00311 0.00000 -0.02556 -0.02526 0.74588 D32 0.89055 0.00013 0.00000 -0.00055 -0.00054 0.89001 D33 3.04374 0.00214 0.00000 0.01200 0.01168 3.05542 D34 3.08534 -0.00051 0.00000 -0.00250 -0.00247 3.08287 D35 -1.04466 0.00150 0.00000 0.01005 0.00975 -1.03491 D36 0.91533 -0.00154 0.00000 0.01244 0.01254 0.92787 D37 3.00732 0.00318 0.00000 0.03115 0.03107 3.03838 D38 -1.99377 0.00148 0.00000 0.00997 0.01008 -1.98369 D39 1.13100 -0.00064 0.00000 -0.02236 -0.02177 1.10923 D40 3.13876 -0.00240 0.00000 -0.05201 -0.05252 3.08624 D41 -0.01966 -0.00453 0.00000 -0.08434 -0.08436 -0.10403 D42 -0.01307 0.00028 0.00000 0.02989 0.02960 0.01653 D43 3.11170 -0.00185 0.00000 -0.00244 -0.00225 3.10945 D44 -0.33152 -0.00175 0.00000 -0.00415 -0.00406 -0.33558 D45 -2.29297 -0.00030 0.00000 -0.00258 -0.00228 -2.29524 D46 0.83164 -0.00331 0.00000 -0.03362 -0.03322 0.79842 D47 0.04694 -0.00304 0.00000 -0.00397 -0.00410 0.04284 D48 -1.91451 -0.00159 0.00000 -0.00240 -0.00232 -1.91682 D49 1.21010 -0.00460 0.00000 -0.03343 -0.03326 1.17684 D50 -1.18191 0.00077 0.00000 0.02883 0.02813 -1.15378 D51 3.13983 0.00223 0.00000 0.03040 0.02991 -3.11344 D52 -0.01874 -0.00079 0.00000 -0.00064 -0.00103 -0.01977 D53 1.94362 -0.00124 0.00000 -0.00205 -0.00231 1.94131 D54 -0.01783 0.00021 0.00000 -0.00048 -0.00052 -0.01835 D55 3.10678 -0.00280 0.00000 -0.03152 -0.03147 3.07532 D56 -1.05892 0.00349 0.00000 0.01616 0.01578 -1.04314 D57 0.11570 0.00244 0.00000 0.08899 0.08800 0.20370 D58 3.10703 0.00356 0.00000 0.01040 0.01008 3.11711 D59 2.06429 0.00030 0.00000 -0.01721 -0.01708 2.04721 D60 -3.04428 -0.00075 0.00000 0.05562 0.05513 -2.98914 D61 -0.05294 0.00037 0.00000 -0.02297 -0.02279 -0.07573 Item Value Threshold Converged? Maximum Force 0.043739 0.000450 NO RMS Force 0.007985 0.000300 NO Maximum Displacement 0.089734 0.001800 NO RMS Displacement 0.020885 0.001200 NO Predicted change in Energy=-2.155955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043896 -1.128525 -1.662714 2 1 0 3.142680 -1.207603 -1.663312 3 1 0 1.658682 -0.094606 -1.701448 4 6 0 1.242881 -2.232764 -1.684344 5 1 0 0.172664 -2.155892 -1.783993 6 1 0 1.660702 -3.252913 -1.698580 7 6 0 2.062843 -0.327536 0.169776 8 1 0 2.610730 -1.278895 0.210172 9 1 0 2.705434 0.565686 0.179687 10 6 0 0.716272 -0.221265 0.187330 11 1 0 0.227248 0.770616 0.196458 12 6 0 -0.155014 -1.343202 0.137419 13 1 0 -1.233810 -1.107564 0.131136 14 6 0 0.314657 -2.618469 0.044713 15 1 0 1.341235 -2.937785 0.175663 16 1 0 -0.403115 -3.453654 0.032879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101626 0.000000 3 H 1.104028 1.855389 0.000000 4 C 1.364345 2.158850 2.178280 0.000000 5 H 2.138153 3.120066 2.542433 1.077592 0.000000 6 H 2.158970 2.526024 3.158309 1.102488 1.850677 7 C 1.999990 2.302342 1.928492 2.782084 3.276107 8 H 1.962553 1.948845 2.441973 2.523899 3.269554 9 H 2.588904 2.594684 2.251742 3.666742 4.204516 10 C 2.451197 3.207054 2.114631 2.797608 2.815032 11 H 3.219233 3.983948 2.529755 3.686356 3.534065 12 C 2.849872 3.759761 2.868783 2.462570 2.111791 13 H 3.736534 4.731143 3.570848 3.270480 2.597090 14 C 2.850527 3.592437 3.350428 2.000001 1.891640 15 H 2.673347 3.101703 3.421693 1.991570 2.411880 16 H 3.777450 4.527082 4.306055 2.673711 2.305804 6 7 8 9 10 6 H 0.000000 7 C 3.494325 0.000000 8 H 2.905621 1.098589 0.000000 9 H 4.381900 1.100394 1.847263 0.000000 10 C 3.693169 1.350872 2.169810 2.139187 0.000000 11 H 4.672766 2.139172 3.143512 2.486701 1.105919 12 C 3.211653 2.439573 2.767448 3.439157 1.421398 13 H 4.040864 3.387899 3.849167 4.280160 2.142779 14 C 2.292036 2.884470 2.663416 3.984078 2.434793 15 H 1.927213 2.708164 2.089192 3.759703 2.787507 16 H 2.701405 3.984006 3.720789 5.083279 3.424211 11 12 13 14 15 11 H 0.000000 12 C 2.148915 0.000000 13 H 2.380445 1.104249 0.000000 14 C 3.393606 1.362164 2.165191 0.000000 15 H 3.872162 2.186988 3.159517 1.083038 0.000000 16 H 4.274175 2.127555 2.490752 1.101304 1.824627 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 -0.885279 1.205558 -0.341697 2 1 0 -1.562778 1.769679 0.318866 3 1 0 -1.394372 0.532875 -1.053877 4 6 0 0.466105 1.391166 -0.314373 5 1 0 1.119149 0.914237 -1.026607 6 1 0 0.939504 2.110807 0.373734 7 6 0 -1.363043 -0.510442 0.567723 8 1 0 -1.023826 0.197362 1.336386 9 1 0 -2.453123 -0.657651 0.537360 10 6 0 -0.538513 -1.218617 -0.234459 11 1 0 -0.943678 -1.954398 -0.953849 12 6 0 0.871058 -1.037240 -0.258588 13 1 0 1.418944 -1.665125 -0.983120 14 6 0 1.492902 -0.108594 0.520140 15 1 0 1.050505 0.446106 1.338410 16 1 0 2.590294 -0.024876 0.480221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5842561 4.2967287 2.6730792 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4762284647 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.182510188317 A.U. after 14 cycles Convg = 0.5135D-08 -V/T = 1.0085 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 0.011413655 -0.003553570 -0.033712043 2 1 0.001216899 -0.003205397 -0.011827944 3 1 0.000591662 -0.001125871 -0.039817785 4 6 0.023865175 -0.006923604 -0.039585392 5 1 -0.014836515 0.000098787 -0.042073640 6 1 0.004114519 0.001024683 -0.012518763 7 6 0.020585683 0.007286927 0.027068304 8 1 0.004391242 -0.002646755 0.029703376 9 1 -0.000092772 0.000434471 0.000888110 10 6 -0.040353113 0.002736181 0.032888384 11 1 0.002456541 -0.000632786 0.000358215 12 6 -0.003015516 0.025906882 0.032125040 13 1 0.001138923 -0.004766104 -0.000965449 14 6 -0.022730712 -0.009223154 0.035997648 15 1 0.011287564 -0.004346627 0.026579856 16 1 -0.000033235 -0.001064060 -0.005107916 ------------------------------------------------------------------- Cartesian Forces: Max 0.042073640 RMS 0.018666847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025266132 RMS 0.006293173 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.29D-02 DEPred=-2.16D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 3.66D-01 DXNew= 5.0454D-01 1.0995D+00 Trust test= 1.06D+00 RLast= 3.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03878984 RMS(Int)= 0.00824567 Iteration 2 RMS(Cart)= 0.00608258 RMS(Int)= 0.00197720 Iteration 3 RMS(Cart)= 0.00003202 RMS(Int)= 0.00197679 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00197679 Iteration 1 RMS(Cart)= 0.00030127 RMS(Int)= 0.00043611 Iteration 2 RMS(Cart)= 0.00017283 RMS(Int)= 0.00048578 Iteration 3 RMS(Cart)= 0.00009969 RMS(Int)= 0.00055268 Iteration 4 RMS(Cart)= 0.00005794 RMS(Int)= 0.00060107 Iteration 5 RMS(Cart)= 0.00003401 RMS(Int)= 0.00063223 Iteration 6 RMS(Cart)= 0.00002021 RMS(Int)= 0.00065161 Iteration 7 RMS(Cart)= 0.00001219 RMS(Int)= 0.00066354 Iteration 8 RMS(Cart)= 0.00000747 RMS(Int)= 0.00067088 Iteration 9 RMS(Cart)= 0.00000465 RMS(Int)= 0.00067539 Iteration 10 RMS(Cart)= 0.00000294 RMS(Int)= 0.00067819 Iteration 11 RMS(Cart)= 0.00000189 RMS(Int)= 0.00067993 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00068101 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00068170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08177 -0.00181 0.00156 0.00000 0.00142 2.08320 R2 2.08631 -0.00105 -0.00446 0.00000 -0.00385 2.08247 R3 2.57824 0.00332 0.02900 0.00000 0.02604 2.60428 R4 3.77943 0.01431 -0.00003 0.00000 0.00000 3.77943 R5 3.70869 0.02141 0.16448 0.00000 0.16375 3.87244 R6 4.63209 0.02082 0.18102 0.00000 0.18206 4.81416 R7 4.35080 0.00916 0.05399 0.00000 0.05535 4.40614 R8 3.64432 0.01775 0.15142 0.00000 0.15163 3.79595 R9 3.99607 0.01905 0.28854 0.00000 0.29225 4.28833 R10 2.03635 0.01499 0.07473 0.00000 0.07477 2.11112 R11 2.08340 0.00077 0.01567 0.00000 0.01567 2.09907 R12 3.77945 0.02296 -0.00001 0.00000 0.00000 3.77946 R13 3.76352 0.02169 0.14090 0.00000 0.14629 3.90981 R14 3.99071 0.02527 0.27248 0.00000 0.27647 4.26717 R15 3.57468 0.02133 0.10953 0.00000 0.11268 3.68736 R16 2.07603 0.00198 0.01628 0.00000 0.01830 2.09433 R17 2.07944 0.00031 0.01019 0.00000 0.01019 2.08963 R18 2.55278 0.01713 0.10404 0.00000 0.10472 2.65750 R19 2.08988 -0.00165 0.00243 0.00000 0.00243 2.09231 R20 2.68605 -0.00364 0.01328 0.00000 0.01625 2.70230 R21 2.08673 -0.00212 -0.00388 0.00000 -0.00388 2.08285 R22 2.57412 0.00741 0.05314 0.00000 0.05293 2.62704 R23 2.04665 0.01282 0.07364 0.00000 0.07457 2.12122 R24 2.08116 0.00088 0.01363 0.00000 0.01363 2.09479 A1 1.99898 0.00387 0.03394 0.00000 0.03088 2.02987 A2 2.12643 -0.00005 -0.01849 0.00000 -0.01909 2.10734 A3 1.27337 0.00103 0.02670 0.00000 0.02650 1.29987 A4 2.17390 0.00008 0.02978 0.00000 0.02909 2.20300 A5 2.15622 -0.00399 -0.01854 0.00000 -0.02434 2.13188 A6 1.77829 0.00138 0.06895 0.00000 0.06810 1.84639 A7 1.92222 0.00197 0.00746 0.00000 0.00652 1.92873 A8 1.69379 0.00140 0.00938 0.00000 0.01186 1.70565 A9 1.56434 0.00059 0.00319 0.00000 0.00362 1.56796 A10 1.00573 -0.00146 -0.00667 0.00000 -0.00786 0.99787 A11 2.12565 -0.00117 -0.00710 0.00000 -0.00956 2.11609 A12 2.12541 -0.00162 -0.02077 0.00000 -0.02044 2.10497 A13 1.99859 -0.00359 -0.02109 0.00000 -0.02168 1.97691 A14 1.81596 -0.00450 -0.04403 0.00000 -0.03925 1.77671 A15 2.02773 0.00272 0.02238 0.00000 0.02056 2.04829 A16 1.73216 0.00014 0.06273 0.00000 0.05865 1.79081 A17 1.57940 0.00549 0.04753 0.00000 0.04865 1.62805 A18 1.23002 0.00609 0.05413 0.00000 0.05282 1.28284 A19 1.66837 -0.00105 -0.04790 0.00000 -0.04556 1.62281 A20 1.91652 -0.00082 -0.00310 0.00000 -0.00336 1.91317 A21 0.89172 -0.00229 -0.00992 0.00000 -0.01129 0.88043 A22 1.00552 0.00564 0.07055 0.00000 0.06932 1.07484 A23 1.61437 0.00043 0.00183 0.00000 0.00246 1.61683 A24 2.10359 -0.00211 0.05208 0.00000 0.05017 2.15376 A25 1.81810 0.00224 0.07002 0.00000 0.06769 1.88579 A26 1.60388 0.00253 0.00771 0.00000 0.00827 1.61216 A27 1.99476 0.00153 -0.02335 0.00000 -0.02822 1.96654 A28 2.17096 -0.00241 0.03252 0.00000 0.02467 2.19563 A29 2.11546 0.00063 -0.01309 0.00000 -0.01571 2.09975 A30 2.18669 -0.00152 -0.00318 0.00000 -0.00476 2.18193 A31 1.58415 0.00248 0.00541 0.00000 0.00499 1.58914 A32 1.72209 0.00088 0.01338 0.00000 0.01270 1.73479 A33 1.86408 -0.00114 -0.02767 0.00000 -0.02694 1.83714 A34 2.10766 -0.00139 0.00583 0.00000 0.00475 2.11241 A35 2.15134 0.00203 -0.01640 0.00000 -0.01755 2.13379 A36 2.02324 -0.00067 0.00891 0.00000 0.00889 2.03214 A37 1.81377 -0.00050 -0.01049 0.00000 -0.01258 1.80119 A38 1.80137 -0.00225 -0.01417 0.00000 -0.01360 1.78777 A39 2.01597 0.00326 0.04269 0.00000 0.04236 2.05833 A40 2.12940 -0.00072 -0.03782 0.00000 -0.03900 2.09040 A41 2.13677 -0.00260 -0.00669 0.00000 -0.00772 2.12906 A42 1.60912 0.00252 0.08219 0.00000 0.08368 1.69280 A43 2.02578 -0.00349 -0.03244 0.00000 -0.03398 1.99180 A44 1.83396 0.00052 0.08171 0.00000 0.07909 1.91305 A45 1.69727 -0.00303 -0.03468 0.00000 -0.03365 1.66362 A46 2.20759 -0.00343 -0.00202 0.00000 -0.00945 2.19814 A47 2.07829 0.00166 -0.01225 0.00000 -0.01328 2.06502 A48 1.97739 0.00173 -0.00834 0.00000 -0.01293 1.96445 D1 -3.03196 -0.00042 0.08791 0.00000 0.08558 -2.94638 D2 0.00511 -0.00106 0.00793 0.00000 0.00739 0.01250 D3 1.87387 0.00245 0.04181 0.00000 0.04229 1.91615 D4 1.32294 0.00338 0.04444 0.00000 0.04517 1.36811 D5 0.04651 -0.00382 -0.03740 0.00000 -0.03761 0.00890 D6 3.08359 -0.00446 -0.11738 0.00000 -0.11581 2.96778 D7 -1.33084 -0.00094 -0.08350 0.00000 -0.08091 -1.41175 D8 -1.88177 -0.00002 -0.08088 0.00000 -0.07803 -1.95980 D9 1.42520 -0.00004 0.05423 0.00000 0.05200 1.47720 D10 -1.82091 -0.00069 -0.02575 0.00000 -0.02620 -1.84710 D11 0.04785 0.00283 0.00813 0.00000 0.00870 0.05655 D12 -0.50308 0.00375 0.01076 0.00000 0.01159 -0.49149 D13 1.95468 -0.00249 0.04951 0.00000 0.04704 2.00172 D14 -1.29143 -0.00314 -0.03047 0.00000 -0.03115 -1.32258 D15 0.57732 0.00038 0.00341 0.00000 0.00375 0.58107 D16 0.02639 0.00130 0.00604 0.00000 0.00663 0.03303 D17 0.95474 -0.00099 0.05659 0.00000 0.05549 1.01023 D18 -2.29136 -0.00163 -0.02339 0.00000 -0.02271 -2.31407 D19 -0.42261 0.00189 0.01050 0.00000 0.01219 -0.41042 D20 -0.97354 0.00281 0.01312 0.00000 0.01508 -0.95846 D21 -3.13577 0.00032 -0.00362 0.00000 -0.00174 -3.13751 D22 1.83841 -0.00073 -0.00758 0.00000 -0.00564 1.83277 D23 -2.29750 -0.00021 0.00723 0.00000 0.00802 -2.28948 D24 -2.18462 -0.00023 -0.01294 0.00000 -0.01144 -2.19606 D25 -0.03734 0.00029 0.00186 0.00000 0.00222 -0.03512 D26 2.37784 -0.00166 -0.02272 0.00000 -0.02405 2.35379 D27 -1.75807 -0.00114 -0.00791 0.00000 -0.01039 -1.76846 D28 -1.97531 -0.00344 -0.03148 0.00000 -0.03176 -2.00707 D29 -1.22577 0.00188 -0.03874 0.00000 -0.03823 -1.26400 D30 2.01481 0.00273 0.03845 0.00000 0.03978 2.05460 D31 0.74588 -0.00418 -0.05052 0.00000 -0.04851 0.69737 D32 0.89001 -0.00150 -0.00109 0.00000 -0.00105 0.88896 D33 3.05542 0.00070 0.02336 0.00000 0.02126 3.07667 D34 3.08287 -0.00145 -0.00494 0.00000 -0.00468 3.07819 D35 -1.03491 0.00074 0.01951 0.00000 0.01763 -1.01728 D36 0.92787 0.00015 0.02509 0.00000 0.02581 0.95368 D37 3.03838 0.00260 0.06213 0.00000 0.06179 3.10017 D38 -1.98369 0.00115 0.02016 0.00000 0.02069 -1.96299 D39 1.10923 0.00035 -0.04353 0.00000 -0.04005 1.06918 D40 3.08624 -0.00402 -0.10503 0.00000 -0.10762 2.97862 D41 -0.10403 -0.00482 -0.16873 0.00000 -0.16837 -0.27239 D42 0.01653 0.00040 0.05920 0.00000 0.05723 0.07377 D43 3.10945 -0.00040 -0.00449 0.00000 -0.00351 3.10594 D44 -0.33558 -0.00080 -0.00812 0.00000 -0.00762 -0.34320 D45 -2.29524 0.00070 -0.00456 0.00000 -0.00277 -2.29801 D46 0.79842 -0.00090 -0.06644 0.00000 -0.06409 0.73434 D47 0.04284 -0.00133 -0.00820 0.00000 -0.00903 0.03380 D48 -1.91682 0.00017 -0.00463 0.00000 -0.00418 -1.92100 D49 1.17684 -0.00143 -0.06652 0.00000 -0.06550 1.11134 D50 -1.15378 -0.00049 0.05625 0.00000 0.05208 -1.10170 D51 -3.11344 0.00101 0.05982 0.00000 0.05693 -3.05651 D52 -0.01977 -0.00059 -0.00206 0.00000 -0.00439 -0.02416 D53 1.94131 -0.00128 -0.00461 0.00000 -0.00611 1.93520 D54 -0.01835 0.00022 -0.00105 0.00000 -0.00126 -0.01961 D55 3.07532 -0.00138 -0.06293 0.00000 -0.06258 3.01274 D56 -1.04314 0.00082 0.03157 0.00000 0.02923 -1.01391 D57 0.20370 0.00266 0.17600 0.00000 0.16962 0.37332 D58 3.11711 0.00268 0.02016 0.00000 0.01831 3.13542 D59 2.04721 -0.00073 -0.03417 0.00000 -0.03334 2.01387 D60 -2.98914 0.00111 0.11027 0.00000 0.10706 -2.88209 D61 -0.07573 0.00113 -0.04557 0.00000 -0.04425 -0.11998 Item Value Threshold Converged? Maximum Force 0.019306 0.000450 NO RMS Force 0.005094 0.000300 NO Maximum Displacement 0.180357 0.001800 NO RMS Displacement 0.041829 0.001200 NO Predicted change in Energy=-2.479941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.065945 -1.138504 -1.672159 2 1 0 3.163460 -1.239875 -1.692803 3 1 0 1.667315 -0.118736 -1.796889 4 6 0 1.254862 -2.252151 -1.706207 5 1 0 0.153664 -2.162124 -1.871431 6 1 0 1.694937 -3.271370 -1.743115 7 6 0 2.073944 -0.333213 0.158524 8 1 0 2.640965 -1.276344 0.289882 9 1 0 2.725062 0.560494 0.168119 10 6 0 0.677099 -0.194503 0.243549 11 1 0 0.202243 0.805673 0.251281 12 6 0 -0.205996 -1.318049 0.191857 13 1 0 -1.290622 -1.122254 0.182369 14 6 0 0.312957 -2.596771 0.024130 15 1 0 1.365134 -2.915761 0.250359 16 1 0 -0.392983 -3.450885 -0.006626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102380 0.000000 3 H 1.101994 1.872495 0.000000 4 C 1.378124 2.160470 2.174811 0.000000 5 H 2.178148 3.152987 2.544038 1.117158 0.000000 6 H 2.166057 2.507202 3.153214 1.110782 1.903265 7 C 1.999990 2.331629 2.008728 2.798293 3.339627 8 H 2.049208 2.050700 2.577336 2.618750 3.412118 9 H 2.589913 2.626129 2.332689 3.685859 4.264329 10 C 2.547542 3.320280 2.269285 2.892970 2.935755 11 H 3.309506 4.090543 2.682530 3.780219 3.649121 12 C 2.944233 3.861514 2.983749 2.570856 2.258091 13 H 3.834851 4.834145 3.697824 3.364949 2.717607 14 C 2.841990 3.593660 3.360216 2.000003 1.951267 15 H 2.710324 3.133441 3.479352 2.068983 2.556877 16 H 3.763965 4.514427 4.307329 2.653476 2.331786 6 7 8 9 10 6 H 0.000000 7 C 3.520319 0.000000 8 H 3.001362 1.108271 0.000000 9 H 4.404220 1.105784 1.842789 0.000000 10 C 3.801308 1.406288 2.242610 2.184002 0.000000 11 H 4.777869 2.192927 3.206813 2.536069 1.107203 12 C 3.342623 2.483776 2.848954 3.481464 1.429995 13 H 4.152079 3.455931 3.936075 4.354029 2.176325 14 C 2.342671 2.871033 2.689567 3.975840 2.439597 15 H 2.051626 2.679627 2.077738 3.733701 2.806900 16 H 2.721587 3.979055 3.744514 5.083690 3.436813 11 12 13 14 15 11 H 0.000000 12 C 2.163420 0.000000 13 H 2.439323 1.102198 0.000000 14 C 3.411814 1.390171 2.184195 0.000000 15 H 3.898895 2.241552 3.205360 1.122502 0.000000 16 H 4.305704 2.150197 2.502797 1.108516 1.855633 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 -1.068842 1.084092 -0.344126 2 1 0 -1.822276 1.563975 0.301856 3 1 0 -1.453870 0.405785 -1.122613 4 6 0 0.248833 1.486165 -0.308131 5 1 0 0.980720 1.142674 -1.079102 6 1 0 0.575207 2.293184 0.381823 7 6 0 -1.284497 -0.690988 0.551720 8 1 0 -1.073069 -0.001950 1.393615 9 1 0 -2.345118 -1.001091 0.510732 10 6 0 -0.321853 -1.348999 -0.234399 11 1 0 -0.615021 -2.136705 -0.955142 12 6 0 1.052737 -0.954985 -0.246266 13 1 0 1.730353 -1.466270 -0.949305 14 6 0 1.466196 0.130790 0.517095 15 1 0 0.929305 0.552382 1.408172 16 1 0 2.538327 0.411570 0.494611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3732275 4.2307838 2.5811877 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9338709700 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.155428385269 A.U. after 15 cycles Convg = 0.5046D-08 -V/T = 1.0073 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 0.004829316 0.007372867 -0.008520313 2 1 -0.000780791 -0.001351886 -0.008907899 3 1 0.001074225 -0.001741008 -0.030812355 4 6 -0.012271790 -0.010760329 -0.015034096 5 1 0.012842421 -0.001507202 -0.031458406 6 1 -0.001924987 0.007176291 -0.008539186 7 6 -0.023549501 -0.000470916 0.011832781 8 1 -0.005548017 0.003736765 0.023758643 9 1 -0.005257500 -0.002387608 -0.001658185 10 6 -0.002814006 -0.025011378 0.015919935 11 1 0.006146817 -0.003763075 0.001040798 12 6 0.032816094 0.023229605 0.015982185 13 1 0.003255713 -0.002867319 -0.000152650 14 6 0.001305205 -0.001192447 0.025210342 15 1 -0.014421797 0.005657744 0.017476211 16 1 0.004298597 0.003879896 -0.006137806 ------------------------------------------------------------------- Cartesian Forces: Max 0.032816094 RMS 0.013220239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033385182 RMS 0.005994944 Search for a local minimum. Step number 3 out of a maximum of 100 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. Linear search step of 0.584 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.96317. Iteration 1 RMS(Cart)= 0.03749928 RMS(Int)= 0.00772690 Iteration 2 RMS(Cart)= 0.00561274 RMS(Int)= 0.00242803 Iteration 3 RMS(Cart)= 0.00002838 RMS(Int)= 0.00242779 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00242779 Iteration 1 RMS(Cart)= 0.00034462 RMS(Int)= 0.00048161 Iteration 2 RMS(Cart)= 0.00019393 RMS(Int)= 0.00053674 Iteration 3 RMS(Cart)= 0.00010989 RMS(Int)= 0.00060957 Iteration 4 RMS(Cart)= 0.00006286 RMS(Int)= 0.00066132 Iteration 5 RMS(Cart)= 0.00003641 RMS(Int)= 0.00069415 Iteration 6 RMS(Cart)= 0.00002142 RMS(Int)= 0.00071432 Iteration 7 RMS(Cart)= 0.00001283 RMS(Int)= 0.00072661 Iteration 8 RMS(Cart)= 0.00000784 RMS(Int)= 0.00073409 Iteration 9 RMS(Cart)= 0.00000488 RMS(Int)= 0.00073866 Iteration 10 RMS(Cart)= 0.00000309 RMS(Int)= 0.00074147 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00074321 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00074429 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00074497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08320 -0.00435 0.00137 0.00000 0.00124 2.08444 R2 2.08247 -0.00348 -0.00370 0.00000 -0.00315 2.07931 R3 2.60428 -0.00112 0.02508 0.00000 0.02170 2.62598 R4 3.77943 0.00457 0.00000 0.00000 0.00000 3.77943 R5 3.87244 0.01116 0.15772 0.00000 0.15683 4.02927 R6 4.81416 -0.00103 0.17536 0.00000 0.17591 4.99007 R7 4.40614 0.00796 0.05331 0.00000 0.05485 4.46099 R8 3.79595 0.01213 0.14604 0.00000 0.14632 3.94227 R9 4.28833 0.01150 0.28149 0.00000 0.28607 4.57440 R10 2.11112 -0.01338 0.07202 0.00000 0.07159 2.18271 R11 2.09907 -0.00706 0.01509 0.00000 0.01509 2.11417 R12 3.77946 0.00564 0.00000 0.00000 0.00000 3.77946 R13 3.90981 0.01247 0.14090 0.00000 0.14679 4.05660 R14 4.26717 0.01698 0.26628 0.00000 0.27072 4.53789 R15 3.68736 0.01365 0.10853 0.00000 0.11194 3.79930 R16 2.09433 -0.00311 0.01762 0.00000 0.01993 2.11426 R17 2.08963 -0.00504 0.00981 0.00000 0.00981 2.09944 R18 2.65750 -0.02658 0.10086 0.00000 0.10134 2.75884 R19 2.09231 -0.00603 0.00234 0.00000 0.00234 2.09465 R20 2.70230 -0.03339 0.01565 0.00000 0.01902 2.72132 R21 2.08285 -0.00371 -0.00373 0.00000 -0.00373 2.07912 R22 2.62704 -0.01182 0.05098 0.00000 0.05053 2.67757 R23 2.12122 -0.01226 0.07183 0.00000 0.07235 2.19357 R24 2.09479 -0.00556 0.01313 0.00000 0.01313 2.10792 A1 2.02987 0.00147 0.02975 0.00000 0.02510 2.05497 A2 2.10734 0.00081 -0.01839 0.00000 -0.01923 2.08811 A3 1.29987 0.00472 0.02553 0.00000 0.02544 1.32531 A4 2.20300 -0.00333 0.02802 0.00000 0.02731 2.23031 A5 2.13188 -0.00288 -0.02345 0.00000 -0.03049 2.10139 A6 1.84639 0.00265 0.06559 0.00000 0.06491 1.91131 A7 1.92873 -0.00443 0.00628 0.00000 0.00516 1.93389 A8 1.70565 -0.00284 0.01142 0.00000 0.01443 1.72008 A9 1.56796 -0.00059 0.00349 0.00000 0.00400 1.57195 A10 0.99787 -0.00823 -0.00757 0.00000 -0.00885 0.98902 A11 2.11609 -0.00194 -0.00921 0.00000 -0.01228 2.10380 A12 2.10497 0.00222 -0.01969 0.00000 -0.01918 2.08579 A13 1.97691 -0.00719 -0.02088 0.00000 -0.02186 1.95505 A14 1.77671 -0.00452 -0.03781 0.00000 -0.03173 1.74497 A15 2.04829 -0.00054 0.01980 0.00000 0.01735 2.06564 A16 1.79081 0.00121 0.05649 0.00000 0.05150 1.84231 A17 1.62805 0.00241 0.04686 0.00000 0.04841 1.67646 A18 1.28284 0.00590 0.05087 0.00000 0.04896 1.33180 A19 1.62281 -0.00511 -0.04389 0.00000 -0.04146 1.58135 A20 1.91317 -0.00309 -0.00323 0.00000 -0.00350 1.90967 A21 0.88043 -0.00354 -0.01087 0.00000 -0.01259 0.86783 A22 1.07484 0.00517 0.06677 0.00000 0.06541 1.14025 A23 1.61683 -0.00074 0.00237 0.00000 0.00322 1.62005 A24 2.15376 0.00346 0.04832 0.00000 0.04600 2.19976 A25 1.88579 0.00205 0.06519 0.00000 0.06242 1.94821 A26 1.61216 -0.00226 0.00797 0.00000 0.00872 1.62087 A27 1.96654 0.00137 -0.02718 0.00000 -0.03319 1.93335 A28 2.19563 -0.00068 0.02376 0.00000 0.01414 2.20978 A29 2.09975 -0.00227 -0.01513 0.00000 -0.01810 2.08165 A30 2.18193 -0.00285 -0.00459 0.00000 -0.00635 2.17559 A31 1.58914 0.00122 0.00481 0.00000 0.00426 1.59340 A32 1.73479 -0.00225 0.01223 0.00000 0.01151 1.74630 A33 1.83714 -0.00076 -0.02595 0.00000 -0.02510 1.81203 A34 2.11241 -0.00276 0.00458 0.00000 0.00324 2.11565 A35 2.13379 0.00066 -0.01690 0.00000 -0.01807 2.11572 A36 2.03214 0.00218 0.00857 0.00000 0.00860 2.04073 A37 1.80119 0.00261 -0.01212 0.00000 -0.01431 1.78688 A38 1.78777 -0.00148 -0.01310 0.00000 -0.01236 1.77541 A39 2.05833 -0.00203 0.04080 0.00000 0.04025 2.09857 A40 2.09040 0.00595 -0.03756 0.00000 -0.03886 2.05155 A41 2.12906 -0.00381 -0.00743 0.00000 -0.00865 2.12041 A42 1.69280 0.00106 0.08059 0.00000 0.08259 1.77539 A43 1.99180 -0.00589 -0.03272 0.00000 -0.03464 1.95717 A44 1.91305 0.00077 0.07618 0.00000 0.07293 1.98598 A45 1.66362 -0.00317 -0.03241 0.00000 -0.03117 1.63245 A46 2.19814 -0.00449 -0.00910 0.00000 -0.01714 2.18099 A47 2.06502 0.00356 -0.01279 0.00000 -0.01419 2.05083 A48 1.96445 -0.00011 -0.01246 0.00000 -0.01849 1.94596 D1 -2.94638 0.00104 0.08243 0.00000 0.07957 -2.86681 D2 0.01250 -0.00070 0.00712 0.00000 0.00640 0.01890 D3 1.91615 -0.00158 0.04073 0.00000 0.04133 1.95749 D4 1.36811 0.00383 0.04351 0.00000 0.04405 1.41216 D5 0.00890 -0.00277 -0.03623 0.00000 -0.03606 -0.02716 D6 2.96778 -0.00451 -0.11154 0.00000 -0.10923 2.85855 D7 -1.41175 -0.00539 -0.07793 0.00000 -0.07430 -1.48605 D8 -1.95980 0.00002 -0.07515 0.00000 -0.07158 -2.03138 D9 1.47720 -0.00065 0.05008 0.00000 0.04739 1.52459 D10 -1.84710 -0.00239 -0.02523 0.00000 -0.02578 -1.87288 D11 0.05655 -0.00327 0.00838 0.00000 0.00915 0.06570 D12 -0.49149 0.00214 0.01116 0.00000 0.01186 -0.47963 D13 2.00172 -0.00280 0.04531 0.00000 0.04235 2.04407 D14 -1.32258 -0.00454 -0.03000 0.00000 -0.03083 -1.35341 D15 0.58107 -0.00542 0.00361 0.00000 0.00410 0.58518 D16 0.03303 -0.00002 0.00639 0.00000 0.00682 0.03985 D17 1.01023 0.00537 0.05345 0.00000 0.05202 1.06225 D18 -2.31407 0.00363 -0.02187 0.00000 -0.02115 -2.33522 D19 -0.41042 0.00275 0.01174 0.00000 0.01378 -0.39664 D20 -0.95846 0.00815 0.01452 0.00000 0.01650 -0.94196 D21 -3.13751 0.00318 -0.00168 0.00000 0.00063 -3.13688 D22 1.83277 0.00001 -0.00543 0.00000 -0.00286 1.82991 D23 -2.28948 0.00251 0.00772 0.00000 0.00894 -2.28055 D24 -2.19606 -0.00142 -0.01102 0.00000 -0.00914 -2.20520 D25 -0.03512 0.00109 0.00214 0.00000 0.00265 -0.03247 D26 2.35379 0.00070 -0.02317 0.00000 -0.02480 2.32899 D27 -1.76846 0.00321 -0.01001 0.00000 -0.01300 -1.78146 D28 -2.00707 -0.00219 -0.03059 0.00000 -0.03092 -2.03799 D29 -1.26400 0.00049 -0.03682 0.00000 -0.03584 -1.29983 D30 2.05460 0.00189 0.03832 0.00000 0.04015 2.09474 D31 0.69737 -0.00530 -0.04673 0.00000 -0.04405 0.65331 D32 0.88896 -0.00395 -0.00101 0.00000 -0.00082 0.88813 D33 3.07667 -0.00178 0.02047 0.00000 0.01777 3.09444 D34 3.07819 -0.00272 -0.00450 0.00000 -0.00404 3.07415 D35 -1.01728 -0.00055 0.01698 0.00000 0.01455 -1.00273 D36 0.95368 0.00369 0.02486 0.00000 0.02592 0.97961 D37 3.10017 0.00189 0.05952 0.00000 0.05934 -3.12367 D38 -1.96299 0.00104 0.01993 0.00000 0.02045 -1.94254 D39 1.06918 0.00195 -0.03858 0.00000 -0.03444 1.03474 D40 2.97862 -0.00754 -0.10366 0.00000 -0.10612 2.87250 D41 -0.27239 -0.00664 -0.16217 0.00000 -0.16101 -0.43340 D42 0.07377 0.00096 0.05513 0.00000 0.05236 0.12613 D43 3.10594 0.00186 -0.00338 0.00000 -0.00253 3.10341 D44 -0.34320 0.00075 -0.00734 0.00000 -0.00681 -0.35001 D45 -2.29801 0.00177 -0.00266 0.00000 -0.00047 -2.29848 D46 0.73434 0.00258 -0.06173 0.00000 -0.05896 0.67538 D47 0.03380 0.00131 -0.00870 0.00000 -0.00979 0.02401 D48 -1.92100 0.00233 -0.00403 0.00000 -0.00345 -1.92446 D49 1.11134 0.00314 -0.06309 0.00000 -0.06194 1.04940 D50 -1.10170 -0.00146 0.05016 0.00000 0.04519 -1.05651 D51 -3.05651 -0.00044 0.05483 0.00000 0.05154 -3.00498 D52 -0.02416 0.00037 -0.00423 0.00000 -0.00695 -0.03112 D53 1.93520 -0.00088 -0.00588 0.00000 -0.00766 1.92754 D54 -0.01961 0.00013 -0.00121 0.00000 -0.00132 -0.02093 D55 3.01274 0.00095 -0.06027 0.00000 -0.05981 2.95293 D56 -1.01391 -0.00382 0.02815 0.00000 0.02510 -0.98882 D57 0.37332 0.00424 0.16338 0.00000 0.15530 0.52862 D58 3.13542 0.00097 0.01764 0.00000 0.01542 -3.13234 D59 2.01387 -0.00282 -0.03211 0.00000 -0.03105 1.98282 D60 -2.88209 0.00523 0.10311 0.00000 0.09915 -2.78294 D61 -0.11998 0.00196 -0.04262 0.00000 -0.04072 -0.16071 Item Value Threshold Converged? Maximum Force 0.034479 0.000450 NO RMS Force 0.005954 0.000300 NO Maximum Displacement 0.174517 0.001800 NO RMS Displacement 0.040423 0.001200 NO Predicted change in Energy=-4.513281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086701 -1.148916 -1.681505 2 1 0 3.182119 -1.271774 -1.722242 3 1 0 1.675303 -0.149760 -1.889239 4 6 0 1.267229 -2.270247 -1.727255 5 1 0 0.140259 -2.164591 -1.957235 6 1 0 1.728486 -3.287773 -1.786638 7 6 0 2.082888 -0.340480 0.147805 8 1 0 2.671407 -1.266750 0.365568 9 1 0 2.740104 0.555203 0.157115 10 6 0 0.640960 -0.169386 0.299224 11 1 0 0.179392 0.838369 0.304180 12 6 0 -0.254054 -1.296312 0.246644 13 1 0 -1.342889 -1.138983 0.233434 14 6 0 0.312408 -2.572193 0.003976 15 1 0 1.380166 -2.897432 0.322634 16 1 0 -0.382493 -3.443347 -0.045625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103039 0.000000 3 H 1.100325 1.886080 0.000000 4 C 1.389608 2.159578 2.165462 0.000000 5 H 2.212750 3.178877 2.533876 1.155039 0.000000 6 H 2.171194 2.486253 3.140141 1.118769 1.952717 7 C 1.999989 2.360655 2.086157 2.811610 3.395936 8 H 2.132199 2.149373 2.706298 2.712680 3.550809 9 H 2.590652 2.658045 2.412123 3.701807 4.315895 10 C 2.640631 3.429150 2.420666 2.985372 3.053384 11 H 3.395596 4.192309 2.832885 3.869575 3.759428 12 C 3.036218 3.960354 3.098225 2.675654 2.401348 13 H 3.927999 4.931329 3.820181 3.454964 2.837363 14 C 2.831021 3.592515 3.363024 2.000004 2.010502 15 H 2.751922 3.173534 3.539660 2.146663 2.696706 16 H 3.746657 4.498137 4.298971 2.631658 2.358546 6 7 8 9 10 6 H 0.000000 7 C 3.543192 0.000000 8 H 3.099295 1.118817 0.000000 9 H 4.423801 1.110976 1.835125 0.000000 10 C 3.906133 1.459917 2.308966 2.225225 0.000000 11 H 4.878141 2.244424 3.262734 2.580515 1.108440 12 C 3.468518 2.526793 2.928026 3.521520 1.440062 13 H 4.258090 3.518649 4.018502 4.421190 2.209096 14 C 2.392411 2.852338 2.720259 3.962041 2.443072 15 H 2.173183 2.657515 2.080450 3.714501 2.826519 16 H 2.740723 3.967783 3.772659 5.077412 3.447492 11 12 13 14 15 11 H 0.000000 12 C 2.179002 0.000000 13 H 2.496451 1.100222 0.000000 14 C 3.426332 1.416912 2.201533 0.000000 15 H 3.924081 2.289111 3.242703 1.160789 0.000000 16 H 4.332571 2.170640 2.512037 1.115462 1.881649 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 1.513054 -0.331150 -0.343898 2 1 0 2.416563 -0.335642 0.288831 3 1 0 1.479841 0.378306 -1.184305 4 6 0 0.636634 -1.408555 -0.298101 5 1 0 -0.154195 -1.557446 -1.126677 6 1 0 0.847773 -2.261577 0.394298 7 6 0 0.709298 1.276155 0.533886 8 1 0 0.898264 0.653980 1.444348 9 1 0 1.425851 2.123454 0.479991 10 6 0 -0.529525 1.338929 -0.236006 11 1 0 -0.714270 2.156356 -0.961486 12 6 0 -1.465979 0.244932 -0.233857 13 1 0 -2.328868 0.252858 -0.916388 14 6 0 -1.122731 -0.909940 0.511857 15 1 0 -0.471020 -0.912080 1.472428 16 1 0 -1.844441 -1.760441 0.505682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3322956 4.0349361 2.4961799 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5427678859 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.148423928393 A.U. after 21 cycles Convg = 0.2857D-08 -V/T = 1.0070 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 0.002006017 0.020244892 0.014471571 2 1 -0.002028713 0.000468397 -0.006799339 3 1 0.002058729 -0.001242056 -0.024159575 4 6 -0.044174788 -0.016871614 0.005454532 5 1 0.034568382 -0.003458452 -0.021551339 6 1 -0.007432553 0.012255070 -0.005423713 7 6 -0.048469688 -0.007456756 -0.000532140 8 1 -0.014327123 0.009069384 0.018246370 9 1 -0.009773490 -0.004553085 -0.003571639 10 6 0.014388533 -0.050774883 0.000370857 11 1 0.009124850 -0.006553082 0.002176594 12 6 0.064086212 0.028185867 0.001428606 13 1 0.004861061 -0.000969985 0.001275369 14 6 0.021630216 -0.000035368 0.017532876 15 1 -0.034190590 0.013270675 0.007305361 16 1 0.007672945 0.008420997 -0.006224391 ------------------------------------------------------------------- Cartesian Forces: Max 0.064086212 RMS 0.019779118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061905537 RMS 0.010207372 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01902 0.02306 0.03141 0.03277 0.03372 Eigenvalues --- 0.04321 0.04546 0.04889 0.04934 0.05587 Eigenvalues --- 0.05792 0.06370 0.06529 0.06916 0.07054 Eigenvalues --- 0.08984 0.09613 0.09716 0.11055 0.11294 Eigenvalues --- 0.11589 0.12004 0.12411 0.13989 0.14698 Eigenvalues --- 0.16531 0.26670 0.27756 0.28928 0.29995 Eigenvalues --- 0.32002 0.33106 0.33224 0.33896 0.33938 Eigenvalues --- 0.34111 0.42385 0.43600 0.49680 0.51851 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.32110774D-02 EMin= 1.90245428D-02 Quartic linear search produced a step of -0.05774. Iteration 1 RMS(Cart)= 0.03346097 RMS(Int)= 0.00078936 Iteration 2 RMS(Cart)= 0.00054140 RMS(Int)= 0.00043549 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00043549 Iteration 1 RMS(Cart)= 0.00007570 RMS(Int)= 0.00009850 Iteration 2 RMS(Cart)= 0.00004243 RMS(Int)= 0.00010993 Iteration 3 RMS(Cart)= 0.00002378 RMS(Int)= 0.00012462 Iteration 4 RMS(Cart)= 0.00001334 RMS(Int)= 0.00013471 Iteration 5 RMS(Cart)= 0.00000749 RMS(Int)= 0.00014086 Iteration 6 RMS(Cart)= 0.00000421 RMS(Int)= 0.00014447 Iteration 7 RMS(Cart)= 0.00000238 RMS(Int)= 0.00014655 Iteration 8 RMS(Cart)= 0.00000135 RMS(Int)= 0.00014775 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.00014844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08444 -0.00548 -0.00007 -0.00364 -0.00367 2.08077 R2 2.07931 -0.00401 0.00018 -0.00786 -0.00719 2.07212 R3 2.62598 0.00070 -0.00125 0.01169 0.01065 2.63663 R4 3.77943 -0.00362 0.00000 0.00000 0.00002 3.77945 R5 4.02927 0.00234 -0.00906 0.10364 0.09464 4.12392 R6 4.99007 -0.01787 -0.01016 0.01012 -0.00062 4.98945 R7 4.46099 0.00573 -0.00317 0.03812 0.03488 4.49587 R8 3.94227 0.00809 -0.00845 0.11868 0.11011 4.05238 R9 4.57440 0.00606 -0.01652 0.14003 0.12368 4.69807 R10 2.18271 -0.03535 -0.00413 -0.05738 -0.06111 2.12160 R11 2.11417 -0.01392 -0.00087 -0.02676 -0.02763 2.08654 R12 3.77946 -0.00843 0.00000 0.00000 0.00001 3.77947 R13 4.05660 0.00470 -0.00848 0.12644 0.11710 4.17371 R14 4.53789 0.00953 -0.01563 0.13385 0.11719 4.65508 R15 3.79930 0.00750 -0.00646 0.11850 0.11083 3.91013 R16 2.11426 -0.00788 -0.00115 -0.02395 -0.02521 2.08905 R17 2.09944 -0.00948 -0.00057 -0.01855 -0.01912 2.08032 R18 2.75884 -0.05489 -0.00585 -0.07292 -0.07930 2.67954 R19 2.09465 -0.00975 -0.00014 -0.02141 -0.02155 2.07310 R20 2.72132 -0.06191 -0.00110 -0.11290 -0.11424 2.60708 R21 2.07912 -0.00496 0.00022 -0.01225 -0.01204 2.06708 R22 2.67757 -0.02427 -0.00292 -0.02683 -0.02979 2.64778 R23 2.19357 -0.03197 -0.00418 -0.05631 -0.06067 2.13291 R24 2.10792 -0.01108 -0.00076 -0.02106 -0.02182 2.08610 A1 2.05497 -0.00088 -0.00145 0.00803 0.00561 2.06057 A2 2.08811 0.00173 0.00111 -0.01380 -0.01297 2.07514 A3 1.32531 0.00770 -0.00147 0.03310 0.03129 1.35660 A4 2.23031 -0.00493 -0.00158 0.00130 -0.00029 2.23002 A5 2.10139 -0.00200 0.00176 -0.01357 -0.01237 2.08901 A6 1.91131 0.00410 -0.00375 0.04609 0.04244 1.95375 A7 1.93389 -0.00946 -0.00030 -0.01512 -0.01554 1.91835 A8 1.72008 -0.00664 -0.00083 -0.01297 -0.01326 1.70682 A9 1.57195 -0.00253 -0.00023 -0.00098 -0.00124 1.57072 A10 0.98902 -0.01265 0.00051 -0.03789 -0.03722 0.95180 A11 2.10380 -0.00306 0.00071 -0.01753 -0.01748 2.08633 A12 2.08579 0.00571 0.00111 0.00672 0.00770 2.09349 A13 1.95505 -0.01031 0.00126 -0.02974 -0.02885 1.92619 A14 1.74497 -0.00517 0.00183 -0.02606 -0.02402 1.72095 A15 2.06564 -0.00326 -0.00100 -0.00073 -0.00195 2.06369 A16 1.84231 0.00325 -0.00297 0.03883 0.03663 1.87894 A17 1.67646 -0.00037 -0.00280 0.01047 0.00782 1.68428 A18 1.33180 0.00582 -0.00283 0.03838 0.03515 1.36695 A19 1.58135 -0.00892 0.00239 -0.04847 -0.04627 1.53507 A20 1.90967 -0.00473 0.00020 -0.01321 -0.01321 1.89646 A21 0.86783 -0.00386 0.00073 -0.01511 -0.01442 0.85342 A22 1.14025 0.00541 -0.00378 0.05838 0.05506 1.19531 A23 1.62005 -0.00164 -0.00019 0.00235 0.00225 1.62230 A24 2.19976 0.00803 -0.00266 0.02171 0.01938 2.21914 A25 1.94821 0.00254 -0.00360 0.04539 0.04237 1.99058 A26 1.62087 -0.00571 -0.00050 -0.01544 -0.01553 1.60534 A27 1.93335 0.00249 0.00192 0.01567 0.01698 1.95033 A28 2.20978 -0.00187 -0.00082 -0.01962 -0.02171 2.18806 A29 2.08165 -0.00454 0.00105 -0.02292 -0.02229 2.05937 A30 2.17559 -0.00366 0.00037 -0.01014 -0.01000 2.16558 A31 1.59340 0.00099 -0.00025 -0.00066 -0.00089 1.59251 A32 1.74630 -0.00421 -0.00066 -0.00610 -0.00609 1.74021 A33 1.81203 0.00040 0.00145 -0.01116 -0.00957 1.80246 A34 2.11565 -0.00349 -0.00019 -0.01216 -0.01220 2.10345 A35 2.11572 -0.00040 0.00104 -0.01209 -0.01143 2.10429 A36 2.04073 0.00407 -0.00050 0.02389 0.02367 2.06440 A37 1.78688 0.00615 0.00083 0.00482 0.00547 1.79235 A38 1.77541 -0.00080 0.00071 -0.00947 -0.00832 1.76710 A39 2.09857 -0.00695 -0.00232 -0.00650 -0.00881 2.08976 A40 2.05155 0.01189 0.00224 0.01835 0.02029 2.07184 A41 2.12041 -0.00445 0.00050 -0.01248 -0.01164 2.10877 A42 1.77539 -0.00037 -0.00477 0.00957 0.00532 1.78070 A43 1.95717 -0.00735 0.00200 -0.03871 -0.03706 1.92011 A44 1.98598 0.00235 -0.00421 0.05052 0.04809 2.03407 A45 1.63245 -0.00306 0.00180 -0.02427 -0.02237 1.61008 A46 2.18099 -0.00734 0.00099 -0.03961 -0.03943 2.14156 A47 2.05083 0.00507 0.00082 0.00929 0.00968 2.06051 A48 1.94596 -0.00070 0.00107 0.00558 0.00690 1.95286 D1 -2.86681 0.00306 -0.00459 0.05108 0.04712 -2.81969 D2 0.01890 -0.00014 -0.00037 -0.00082 -0.00101 0.01789 D3 1.95749 -0.00476 -0.00239 -0.00529 -0.00777 1.94972 D4 1.41216 0.00420 -0.00254 0.02973 0.02684 1.43900 D5 -0.02716 -0.00141 0.00208 -0.02099 -0.01833 -0.04549 D6 2.85855 -0.00460 0.00631 -0.07289 -0.06646 2.79208 D7 -1.48605 -0.00923 0.00429 -0.07736 -0.07322 -1.55928 D8 -2.03138 -0.00027 0.00413 -0.04234 -0.03861 -2.06999 D9 1.52459 0.00018 -0.00274 0.04076 0.03873 1.56332 D10 -1.87288 -0.00301 0.00149 -0.01114 -0.00940 -1.88228 D11 0.06570 -0.00764 -0.00053 -0.01561 -0.01616 0.04954 D12 -0.47963 0.00133 -0.00069 0.01941 0.01846 -0.46117 D13 2.04407 -0.00221 -0.00245 0.02065 0.01897 2.06303 D14 -1.35341 -0.00541 0.00178 -0.03126 -0.02917 -1.38257 D15 0.58518 -0.01003 -0.00024 -0.03573 -0.03592 0.54925 D16 0.03985 -0.00107 -0.00039 -0.00070 -0.00131 0.03854 D17 1.06225 0.01043 -0.00300 0.05804 0.05565 1.11790 D18 -2.33522 0.00724 0.00122 0.00614 0.00752 -2.32770 D19 -0.39664 0.00261 -0.00080 0.00167 0.00076 -0.39588 D20 -0.94196 0.01158 -0.00095 0.03669 0.03537 -0.90659 D21 -3.13688 0.00550 -0.00004 0.01970 0.01985 -3.11703 D22 1.82991 0.00052 0.00017 0.00207 0.00259 1.83250 D23 -2.28055 0.00489 -0.00052 0.02783 0.02784 -2.25271 D24 -2.20520 -0.00263 0.00053 -0.01757 -0.01703 -2.22223 D25 -0.03247 0.00173 -0.00015 0.00820 0.00821 -0.02426 D26 2.32899 0.00219 0.00143 -0.00706 -0.00617 2.32282 D27 -1.78146 0.00655 0.00075 0.01870 0.01908 -1.76238 D28 -2.03799 -0.00152 0.00179 -0.00664 -0.00570 -2.04369 D29 -1.29983 0.00030 0.00207 -0.02583 -0.02271 -1.32254 D30 2.09474 0.00217 -0.00232 0.02437 0.02317 2.11791 D31 0.65331 -0.00552 0.00254 -0.03955 -0.03594 0.61737 D32 0.88813 -0.00550 0.00005 -0.00367 -0.00319 0.88495 D33 3.09444 -0.00368 -0.00103 -0.00767 -0.00834 3.08611 D34 3.07415 -0.00339 0.00023 -0.00230 -0.00183 3.07231 D35 -1.00273 -0.00157 -0.00084 -0.00630 -0.00698 -1.00971 D36 0.97961 0.00700 -0.00150 0.03911 0.03817 1.01778 D37 -3.12367 0.00151 -0.00343 0.03000 0.02726 -3.09641 D38 -1.94254 0.00108 -0.00118 0.00033 -0.00055 -1.94309 D39 1.03474 0.00281 0.00199 -0.00010 0.00190 1.03664 D40 2.87250 -0.01070 0.00613 -0.08357 -0.07673 2.79577 D41 -0.43340 -0.00898 0.00930 -0.08400 -0.07428 -0.50769 D42 0.12613 0.00159 -0.00302 0.00059 -0.00249 0.12364 D43 3.10341 0.00331 0.00015 0.00016 -0.00004 3.10337 D44 -0.35001 0.00188 0.00039 -0.00394 -0.00298 -0.35299 D45 -2.29848 0.00174 0.00003 0.00748 0.00759 -2.29089 D46 0.67538 0.00453 0.00340 0.00220 0.00547 0.68085 D47 0.02401 0.00304 0.00057 -0.00176 -0.00146 0.02255 D48 -1.92446 0.00290 0.00020 0.00966 0.00912 -1.91534 D49 1.04940 0.00569 0.00358 0.00438 0.00700 1.05639 D50 -1.05651 -0.00099 -0.00261 -0.00212 -0.00386 -1.06037 D51 -3.00498 -0.00113 -0.00298 0.00931 0.00672 -2.99826 D52 -0.03112 0.00166 0.00040 0.00402 0.00459 -0.02653 D53 1.92754 0.00000 0.00044 -0.00563 -0.00462 1.92291 D54 -0.02093 -0.00014 0.00008 0.00579 0.00595 -0.01498 D55 2.95293 0.00265 0.00345 0.00051 0.00383 2.95675 D56 -0.98882 -0.00714 -0.00145 -0.01735 -0.01903 -1.00784 D57 0.52862 0.00624 -0.00897 0.07320 0.06457 0.59319 D58 -3.13234 -0.00049 -0.00089 0.01915 0.01841 -3.11393 D59 1.98282 -0.00454 0.00179 -0.02204 -0.02084 1.96197 D60 -2.78294 0.00883 -0.00573 0.06851 0.06276 -2.72018 D61 -0.16071 0.00211 0.00235 0.01446 0.01659 -0.14411 Item Value Threshold Converged? Maximum Force 0.060705 0.000450 NO RMS Force 0.010211 0.000300 NO Maximum Displacement 0.121827 0.001800 NO RMS Displacement 0.033663 0.001200 NO Predicted change in Energy=-2.008387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080123 -1.147904 -1.690837 2 1 0 3.172096 -1.282943 -1.732971 3 1 0 1.671393 -0.164954 -1.953707 4 6 0 1.258876 -2.274594 -1.744080 5 1 0 0.175257 -2.157435 -2.013338 6 1 0 1.707723 -3.281239 -1.810005 7 6 0 2.043003 -0.364215 0.148853 8 1 0 2.614205 -1.270557 0.421523 9 1 0 2.676405 0.536090 0.161008 10 6 0 0.644312 -0.196148 0.310116 11 1 0 0.202037 0.807655 0.326415 12 6 0 -0.203542 -1.283247 0.258328 13 1 0 -1.286136 -1.126978 0.249020 14 6 0 0.341085 -2.550374 0.011380 15 1 0 1.361080 -2.858779 0.383439 16 1 0 -0.349932 -3.408750 -0.054301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101098 0.000000 3 H 1.096518 1.884339 0.000000 4 C 1.395246 2.154972 2.159791 0.000000 5 H 2.179834 3.134388 2.492381 1.122701 0.000000 6 H 2.168871 2.478610 3.119808 1.104148 1.911212 7 C 2.000001 2.379112 2.144425 2.801356 3.373305 8 H 2.182282 2.225588 2.784416 2.744967 3.558592 9 H 2.573075 2.672405 2.444081 3.679496 4.270668 10 C 2.640303 3.427101 2.486114 2.986192 3.076540 11 H 3.379455 4.175275 2.881654 3.860585 3.777158 12 C 3.005443 3.919210 3.107903 2.670407 2.463364 13 H 3.885252 4.881439 3.811099 3.430242 2.883709 14 C 2.808687 3.558619 3.364747 2.000009 2.069151 15 H 2.783296 3.200348 3.579838 2.208631 2.764525 16 H 3.700655 4.443160 4.267987 2.594211 2.383158 6 7 8 9 10 6 H 0.000000 7 C 3.529669 0.000000 8 H 3.137558 1.105476 0.000000 9 H 4.404002 1.100861 1.826392 0.000000 10 C 3.891470 1.417952 2.246607 2.165134 0.000000 11 H 4.852879 2.189512 3.185367 2.494715 1.097039 12 C 3.452956 2.429727 2.822498 3.407866 1.379610 13 H 4.224170 3.416871 3.906793 4.298287 2.144016 14 C 2.391507 2.773935 2.640686 3.873289 2.392398 15 H 2.260493 2.596709 2.023419 3.647559 2.758393 16 H 2.707896 3.877706 3.685700 4.976629 3.382622 11 12 13 14 15 11 H 0.000000 12 C 2.130962 0.000000 13 H 2.442018 1.093853 0.000000 14 C 3.375639 1.401147 2.174943 0.000000 15 H 3.845695 2.223960 3.166221 1.128685 0.000000 16 H 4.269389 2.153353 2.484948 1.103915 1.849769 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 1.489734 0.452789 -0.313288 2 1 0 2.261515 0.879573 0.345974 3 1 0 1.181752 1.034051 -1.190575 4 6 0 1.261029 -0.923203 -0.280869 5 1 0 0.723893 -1.415287 -1.135150 6 1 0 1.838240 -1.561772 0.410653 7 6 0 -0.048884 1.418955 0.522885 8 1 0 0.339458 0.985892 1.462951 9 1 0 0.140991 2.501696 0.463622 10 6 0 -1.113810 0.886870 -0.247444 11 1 0 -1.650223 1.517671 -0.967058 12 6 0 -1.370212 -0.468704 -0.248093 13 1 0 -2.103750 -0.881776 -0.946526 14 6 0 -0.538402 -1.311359 0.501065 15 1 0 -0.071664 -0.995256 1.478901 16 1 0 -0.736946 -2.396874 0.471672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4960276 4.0543466 2.5503040 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4637890784 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.124359478373 A.U. after 15 cycles Convg = 0.8670D-08 -V/T = 1.0058 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 0.004194517 0.020916618 0.021601579 2 1 -0.000564510 0.001467287 -0.005260405 3 1 0.001928975 0.000954488 -0.020401092 4 6 -0.037422351 -0.011673460 0.018491355 5 1 0.016508288 -0.002660309 -0.021526489 6 1 -0.002525028 0.003945359 -0.004842662 7 6 -0.006082161 -0.007788731 -0.012111655 8 1 -0.006728801 0.002417708 0.015475728 9 1 -0.001288882 0.000587842 -0.004301910 10 6 0.010996677 -0.007021710 0.004414084 11 1 0.003212343 0.003484345 0.002411221 12 6 0.012420291 0.005419556 0.001661927 13 1 -0.004014019 -0.001530904 0.001295739 14 6 0.023989183 -0.016121118 0.002137096 15 1 -0.016714629 0.005700060 0.006944805 16 1 0.002090108 0.001902971 -0.005989321 ------------------------------------------------------------------- Cartesian Forces: Max 0.037422351 RMS 0.011423320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015915894 RMS 0.003970332 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.41D-02 DEPred=-2.01D-02 R= 1.20D+00 SS= 1.41D+00 RLast= 4.31D-01 DXNew= 8.4853D-01 1.2937D+00 Trust test= 1.20D+00 RLast= 4.31D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01635 0.02285 0.03153 0.03270 0.03362 Eigenvalues --- 0.04353 0.04566 0.04854 0.05056 0.05473 Eigenvalues --- 0.05927 0.06417 0.06499 0.06991 0.07142 Eigenvalues --- 0.09058 0.09510 0.09708 0.10922 0.11218 Eigenvalues --- 0.11582 0.12089 0.12495 0.13446 0.14485 Eigenvalues --- 0.16354 0.26350 0.27638 0.28307 0.28802 Eigenvalues --- 0.30295 0.33104 0.33287 0.33867 0.33935 Eigenvalues --- 0.34091 0.41520 0.42250 0.47271 0.64386 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.29163844D-02 EMin= 1.63452248D-02 Quartic linear search produced a step of 0.55240. Iteration 1 RMS(Cart)= 0.04027824 RMS(Int)= 0.00247620 Iteration 2 RMS(Cart)= 0.00171856 RMS(Int)= 0.00136571 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00136571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136571 Iteration 1 RMS(Cart)= 0.00015305 RMS(Int)= 0.00019087 Iteration 2 RMS(Cart)= 0.00008662 RMS(Int)= 0.00021300 Iteration 3 RMS(Cart)= 0.00004910 RMS(Int)= 0.00024152 Iteration 4 RMS(Cart)= 0.00002790 RMS(Int)= 0.00026115 Iteration 5 RMS(Cart)= 0.00001590 RMS(Int)= 0.00027315 Iteration 6 RMS(Cart)= 0.00000909 RMS(Int)= 0.00028021 Iteration 7 RMS(Cart)= 0.00000522 RMS(Int)= 0.00028430 Iteration 8 RMS(Cart)= 0.00000302 RMS(Int)= 0.00028666 Iteration 9 RMS(Cart)= 0.00000175 RMS(Int)= 0.00028802 Iteration 10 RMS(Cart)= 0.00000103 RMS(Int)= 0.00028880 Iteration 11 RMS(Cart)= 0.00000061 RMS(Int)= 0.00028925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08077 0.00003 -0.00203 0.00229 0.00047 2.08124 R2 2.07212 0.00033 -0.00397 0.00303 0.00039 2.07251 R3 2.63663 0.01494 0.00589 0.04386 0.04963 2.68626 R4 3.77945 -0.00507 0.00001 0.00000 -0.00001 3.77944 R5 4.12392 0.00336 0.05228 0.12168 0.17464 4.29855 R6 4.98945 -0.00818 -0.00034 0.00856 0.00726 4.99671 R7 4.49587 -0.00106 0.01927 0.01106 0.03050 4.52637 R8 4.05238 0.00483 0.06083 0.13031 0.19084 4.24322 R9 4.69807 0.00396 0.06832 0.14561 0.21545 4.91352 R10 2.12160 -0.01492 -0.03376 -0.02329 -0.05558 2.06602 R11 2.08654 -0.00433 -0.01526 -0.00496 -0.02022 2.06632 R12 3.77947 -0.00814 0.00001 0.00000 0.00000 3.77947 R13 4.17371 0.00340 0.06469 0.13434 0.19691 4.37062 R14 4.65508 0.00534 0.06474 0.13732 0.19998 4.85506 R15 3.91013 0.00400 0.06122 0.13711 0.19578 4.10591 R16 2.08905 -0.00241 -0.01393 -0.00323 -0.01656 2.07249 R17 2.08032 -0.00031 -0.01056 0.00743 -0.00313 2.07720 R18 2.67954 -0.01245 -0.04381 0.01770 -0.02759 2.65195 R19 2.07310 0.00193 -0.01190 0.01475 0.00284 2.07595 R20 2.60708 0.00039 -0.06311 0.03931 -0.02369 2.58339 R21 2.06708 0.00374 -0.00665 0.01762 0.01097 2.07805 R22 2.64778 0.00359 -0.01646 0.03620 0.01945 2.66723 R23 2.13291 -0.01592 -0.03351 -0.02429 -0.05713 2.07578 R24 2.08610 -0.00243 -0.01205 0.00062 -0.01143 2.07467 A1 2.06057 -0.00068 0.00310 -0.00769 -0.00891 2.05167 A2 2.07514 -0.00052 -0.00717 -0.00622 -0.01461 2.06053 A3 1.35660 0.00382 0.01729 0.02286 0.03951 1.39611 A4 2.23002 -0.00016 -0.00016 0.00856 0.00817 2.23820 A5 2.08901 -0.00085 -0.00683 -0.01745 -0.02837 2.06064 A6 1.95375 0.00413 0.02344 0.05478 0.07819 2.03193 A7 1.91835 -0.00101 -0.00859 0.01352 0.00457 1.92293 A8 1.70682 -0.00216 -0.00732 0.00811 0.00290 1.70972 A9 1.57072 0.00010 -0.00068 0.00441 0.00409 1.57481 A10 0.95180 -0.00378 -0.02056 -0.01902 -0.03994 0.91186 A11 2.08633 -0.00104 -0.00965 -0.01192 -0.02538 2.06095 A12 2.09349 0.00131 0.00425 -0.00544 -0.00196 2.09153 A13 1.92619 -0.00113 -0.01594 0.00077 -0.01623 1.90996 A14 1.72095 -0.00097 -0.01327 -0.00106 -0.01279 1.70817 A15 2.06369 -0.00163 -0.00108 -0.00644 -0.01009 2.05360 A16 1.87894 0.00375 0.02023 0.05178 0.07370 1.95264 A17 1.68428 -0.00239 0.00432 0.00732 0.01193 1.69621 A18 1.36695 0.00203 0.01942 0.02864 0.04699 1.41393 A19 1.53507 -0.00487 -0.02556 -0.05759 -0.08366 1.45142 A20 1.89646 -0.00212 -0.00730 -0.01432 -0.02227 1.87419 A21 0.85342 -0.00035 -0.00796 -0.01284 -0.02172 0.83170 A22 1.19531 0.00567 0.03041 0.06897 0.10108 1.29640 A23 1.62230 -0.00169 0.00124 -0.00815 -0.00669 1.61562 A24 2.21914 0.00221 0.01071 -0.00286 0.00806 2.22720 A25 1.99058 0.00462 0.02341 0.05358 0.07820 2.06878 A26 1.60534 -0.00237 -0.00858 -0.01296 -0.02075 1.58459 A27 1.95033 0.00288 0.00938 0.01391 0.02132 1.97164 A28 2.18806 -0.00509 -0.01199 -0.04472 -0.05984 2.12823 A29 2.05937 -0.00013 -0.01231 0.00738 -0.00619 2.05317 A30 2.16558 -0.00142 -0.00553 -0.00503 -0.01128 2.15430 A31 1.59251 -0.00100 -0.00049 -0.00689 -0.00771 1.58480 A32 1.74021 -0.00190 -0.00336 -0.00108 -0.00209 1.73812 A33 1.80246 -0.00112 -0.00529 -0.01877 -0.02448 1.77798 A34 2.10345 -0.00200 -0.00674 -0.02357 -0.02991 2.07354 A35 2.10429 -0.00121 -0.00631 0.00209 -0.00540 2.09889 A36 2.06440 0.00307 0.01307 0.02024 0.03403 2.09842 A37 1.79235 0.00147 0.00302 -0.00804 -0.00567 1.78668 A38 1.76710 -0.00040 -0.00459 -0.00726 -0.01054 1.75656 A39 2.08976 -0.00159 -0.00487 0.01155 0.00667 2.09644 A40 2.07184 0.00404 0.01121 0.00984 0.02028 2.09212 A41 2.10877 -0.00240 -0.00643 -0.02167 -0.02741 2.08136 A42 1.78070 -0.00305 0.00294 -0.01118 -0.00754 1.77317 A43 1.92011 -0.00362 -0.02047 -0.03835 -0.05982 1.86028 A44 2.03407 0.00533 0.02656 0.05798 0.08833 2.12240 A45 1.61008 -0.00165 -0.01236 -0.03043 -0.04208 1.56800 A46 2.14156 -0.00641 -0.02178 -0.03685 -0.06064 2.08093 A47 2.06051 0.00349 0.00535 0.01523 0.01922 2.07973 A48 1.95286 0.00138 0.00381 0.00680 0.01116 1.96402 D1 -2.81969 0.00614 0.02603 0.08425 0.11087 -2.70882 D2 0.01789 0.00078 -0.00056 -0.00568 -0.00618 0.01171 D3 1.94972 -0.00239 -0.00429 0.00114 -0.00403 1.94569 D4 1.43900 0.00267 0.01483 0.02648 0.04081 1.47981 D5 -0.04549 -0.00020 -0.01013 -0.01204 -0.02038 -0.06588 D6 2.79208 -0.00556 -0.03671 -0.10197 -0.13743 2.65466 D7 -1.55928 -0.00873 -0.04045 -0.09515 -0.13528 -1.69455 D8 -2.06999 -0.00368 -0.02133 -0.06981 -0.09044 -2.16043 D9 1.56332 0.00464 0.02140 0.07104 0.09382 1.65714 D10 -1.88228 -0.00072 -0.00519 -0.01888 -0.02323 -1.90551 D11 0.04954 -0.00389 -0.00892 -0.01207 -0.02108 0.02846 D12 -0.46117 0.00117 0.01020 0.01328 0.02376 -0.43742 D13 2.06303 0.00295 0.01048 0.05403 0.06520 2.12823 D14 -1.38257 -0.00241 -0.01611 -0.03589 -0.05185 -1.43443 D15 0.54925 -0.00558 -0.01984 -0.02908 -0.04970 0.49955 D16 0.03854 -0.00052 -0.00072 -0.00373 -0.00487 0.03367 D17 1.11790 0.00655 0.03074 0.07339 0.10531 1.22321 D18 -2.32770 0.00119 0.00415 -0.01654 -0.01174 -2.33944 D19 -0.39588 -0.00198 0.00042 -0.00973 -0.00959 -0.40547 D20 -0.90659 0.00308 0.01954 0.01562 0.03525 -0.87134 D21 -3.11703 0.00078 0.01096 0.01278 0.02433 -3.09270 D22 1.83250 -0.00078 0.00143 -0.01354 -0.01054 1.82196 D23 -2.25271 0.00166 0.01538 0.00457 0.02165 -2.23106 D24 -2.22223 -0.00151 -0.00941 -0.01280 -0.02211 -2.24435 D25 -0.02426 0.00093 0.00454 0.00531 0.01008 -0.01418 D26 2.32282 0.00077 -0.00341 -0.02192 -0.02767 2.29515 D27 -1.76238 0.00321 0.01054 -0.00380 0.00451 -1.75787 D28 -2.04369 0.00031 -0.00315 0.01650 0.01226 -2.03144 D29 -1.32254 -0.00178 -0.01254 -0.04439 -0.05327 -1.37581 D30 2.11791 0.00297 0.01280 0.04381 0.05973 2.17764 D31 0.61737 -0.00087 -0.01985 -0.01459 -0.03095 0.58642 D32 0.88495 -0.00070 -0.00176 0.00130 0.00057 0.88552 D33 3.08611 -0.00031 -0.00461 -0.00768 -0.01093 3.07518 D34 3.07231 -0.00094 -0.00101 -0.00067 -0.00189 3.07042 D35 -1.00971 -0.00055 -0.00386 -0.00965 -0.01340 -1.02311 D36 1.01778 0.00343 0.02108 0.03374 0.05615 1.07392 D37 -3.09641 0.00210 0.01506 0.04028 0.05704 -3.03937 D38 -1.94309 0.00000 -0.00030 -0.01750 -0.01716 -1.96025 D39 1.03664 -0.00076 0.00105 -0.02469 -0.02298 1.01366 D40 2.79577 -0.00587 -0.04239 -0.08122 -0.12086 2.67491 D41 -0.50769 -0.00663 -0.04103 -0.08841 -0.12668 -0.63437 D42 0.12364 -0.00063 -0.00138 -0.02507 -0.02693 0.09671 D43 3.10337 -0.00139 -0.00002 -0.03226 -0.03275 3.07062 D44 -0.35299 0.00079 -0.00165 -0.00528 -0.00499 -0.35799 D45 -2.29089 0.00100 0.00419 0.00403 0.00901 -2.28188 D46 0.68085 0.00105 0.00302 -0.00002 0.00333 0.68418 D47 0.02255 0.00151 -0.00080 -0.00192 -0.00350 0.01905 D48 -1.91534 0.00172 0.00504 0.00739 0.01050 -1.90484 D49 1.05639 0.00178 0.00386 0.00335 0.00482 1.06122 D50 -1.06037 0.00100 -0.00213 0.00433 0.00387 -1.05649 D51 -2.99826 0.00120 0.00371 0.01364 0.01787 -2.98039 D52 -0.02653 0.00126 0.00254 0.00959 0.01220 -0.01433 D53 1.92291 -0.00020 -0.00255 -0.00665 -0.00790 1.91501 D54 -0.01498 0.00001 0.00329 0.00266 0.00610 -0.00888 D55 2.95675 0.00006 0.00211 -0.00138 0.00042 2.95717 D56 -1.00784 -0.00209 -0.01051 -0.00248 -0.01426 -1.02210 D57 0.59319 0.00531 0.03567 0.07285 0.10886 0.70205 D58 -3.11393 0.00280 0.01017 0.04582 0.05630 -3.05763 D59 1.96197 -0.00194 -0.01151 -0.00318 -0.01651 1.94547 D60 -2.72018 0.00546 0.03467 0.07214 0.10661 -2.61356 D61 -0.14411 0.00295 0.00917 0.04511 0.05406 -0.09006 Item Value Threshold Converged? Maximum Force 0.016072 0.000450 NO RMS Force 0.003780 0.000300 NO Maximum Displacement 0.195785 0.001800 NO RMS Displacement 0.040633 0.001200 NO Predicted change in Energy=-1.464165D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073377 -1.137347 -1.690712 2 1 0 3.162771 -1.288337 -1.748922 3 1 0 1.673021 -0.184350 -2.057208 4 6 0 1.235109 -2.283622 -1.754277 5 1 0 0.208619 -2.151665 -2.106680 6 1 0 1.679745 -3.278278 -1.846955 7 6 0 2.039050 -0.358969 0.151278 8 1 0 2.577470 -1.238243 0.525128 9 1 0 2.658656 0.548830 0.135783 10 6 0 0.656950 -0.200737 0.336109 11 1 0 0.239612 0.815045 0.364648 12 6 0 -0.173936 -1.284954 0.281454 13 1 0 -1.264565 -1.144511 0.274276 14 6 0 0.358258 -2.565994 0.020950 15 1 0 1.310581 -2.855772 0.485400 16 1 0 -0.326733 -3.415468 -0.099432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101347 0.000000 3 H 1.096725 1.879676 0.000000 4 C 1.421507 2.169447 2.165751 0.000000 5 H 2.163144 3.098441 2.453008 1.093290 0.000000 6 H 2.182417 2.483716 3.101071 1.093448 1.871075 7 C 1.999995 2.395253 2.245413 2.825199 3.415056 8 H 2.274695 2.348700 2.932095 2.844370 3.656803 9 H 2.553787 2.679818 2.513611 3.690745 4.280653 10 C 2.644146 3.436477 2.600123 3.007057 3.158218 11 H 3.376246 4.175674 2.986443 3.883632 3.861320 12 C 2.993601 3.905900 3.176778 2.669634 2.569187 13 H 3.873382 4.869838 3.871323 3.414816 2.975496 14 C 2.812909 3.553892 3.423386 2.000008 2.172756 15 H 2.875814 3.298433 3.705768 2.312834 2.903268 16 H 3.671858 4.407056 4.274579 2.541444 2.431634 6 7 8 9 10 6 H 0.000000 7 C 3.555896 0.000000 8 H 3.254909 1.096715 0.000000 9 H 4.419985 1.099205 1.830795 0.000000 10 C 3.909365 1.403353 2.191015 2.146814 0.000000 11 H 4.870366 2.159123 3.115658 2.444386 1.098544 12 C 3.455372 2.402436 2.762570 3.377508 1.367071 13 H 4.209696 3.397951 3.851357 4.275307 2.141670 14 C 2.396402 2.777230 2.634772 3.873906 2.404784 15 H 2.398890 2.622275 2.054991 3.678430 2.738381 16 H 2.664322 3.873237 3.683040 4.968253 3.389960 11 12 13 14 15 11 H 0.000000 12 C 2.141947 0.000000 13 H 2.471958 1.099658 0.000000 14 C 3.400535 1.411439 2.172175 0.000000 15 H 3.825762 2.170911 3.099091 1.098455 0.000000 16 H 4.293409 2.169681 2.485243 1.097866 1.826496 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 -1.357547 -0.774759 -0.278973 2 1 0 -2.013097 -1.340627 0.401477 3 1 0 -1.052598 -1.263139 -1.212406 4 6 0 -1.442730 0.644108 -0.263361 5 1 0 -1.140260 1.187792 -1.162362 6 1 0 -2.137526 1.139900 0.420070 7 6 0 0.379335 -1.370282 0.513853 8 1 0 0.039838 -1.025994 1.498226 9 1 0 0.418873 -2.465781 0.432789 10 6 0 1.282417 -0.627099 -0.261725 11 1 0 1.922908 -1.156083 -0.980575 12 6 0 1.225224 0.738769 -0.265934 13 1 0 1.827215 1.314020 -0.984225 14 6 0 0.243012 1.403561 0.499225 15 1 0 0.000247 1.028610 1.502759 16 1 0 0.156136 2.495515 0.425737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4744675 4.0340069 2.5382843 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2387478316 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.108693221742 A.U. after 17 cycles Convg = 0.4954D-08 -V/T = 1.0051 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 -0.000957072 0.014276268 0.033265167 2 1 -0.001147968 0.001313841 -0.003304980 3 1 0.002037831 0.000475034 -0.013062771 4 6 -0.021145528 0.001488636 0.040133913 5 1 -0.001418273 -0.000595205 -0.019574748 6 1 0.001974440 -0.002033694 -0.003601451 7 6 0.016220462 -0.013754522 -0.029619173 8 1 0.000152399 -0.001993677 0.010306692 9 1 0.001273873 0.000856636 -0.004226199 10 6 -0.010301696 0.001216615 0.003188286 11 1 -0.000832462 0.001814916 0.002678935 12 6 -0.004948963 0.002520182 -0.000773723 13 1 -0.000949934 -0.000668703 0.001793170 14 6 0.020070765 -0.003599385 -0.019959029 15 1 0.001952586 -0.001498896 0.006800755 16 1 -0.001980458 0.000181956 -0.004044845 ------------------------------------------------------------------- Cartesian Forces: Max 0.040133913 RMS 0.011617741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014069492 RMS 0.003280775 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.57D-02 DEPred=-1.46D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 6.97D-01 DXNew= 1.4270D+00 2.0907D+00 Trust test= 1.07D+00 RLast= 6.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01247 0.02268 0.03157 0.03246 0.03354 Eigenvalues --- 0.04356 0.04491 0.04855 0.05210 0.05407 Eigenvalues --- 0.06070 0.06475 0.06621 0.07023 0.07295 Eigenvalues --- 0.09165 0.09202 0.09649 0.10662 0.11174 Eigenvalues --- 0.11672 0.12135 0.12505 0.13407 0.14223 Eigenvalues --- 0.16459 0.26414 0.27574 0.28365 0.29521 Eigenvalues --- 0.32363 0.33128 0.33266 0.33932 0.33968 Eigenvalues --- 0.34308 0.42213 0.43059 0.49809 0.65722 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.52532286D-03 EMin= 1.24729822D-02 Quartic linear search produced a step of 0.72919. Iteration 1 RMS(Cart)= 0.04181498 RMS(Int)= 0.00998652 Iteration 2 RMS(Cart)= 0.00635035 RMS(Int)= 0.00234095 Iteration 3 RMS(Cart)= 0.00002549 RMS(Int)= 0.00234075 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00234075 Iteration 1 RMS(Cart)= 0.00012397 RMS(Int)= 0.00015446 Iteration 2 RMS(Cart)= 0.00007014 RMS(Int)= 0.00017233 Iteration 3 RMS(Cart)= 0.00003982 RMS(Int)= 0.00019540 Iteration 4 RMS(Cart)= 0.00002271 RMS(Int)= 0.00021137 Iteration 5 RMS(Cart)= 0.00001302 RMS(Int)= 0.00022120 Iteration 6 RMS(Cart)= 0.00000752 RMS(Int)= 0.00022704 Iteration 7 RMS(Cart)= 0.00000437 RMS(Int)= 0.00023046 Iteration 8 RMS(Cart)= 0.00000257 RMS(Int)= 0.00023246 Iteration 9 RMS(Cart)= 0.00000152 RMS(Int)= 0.00023363 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00023432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08124 0.00265 0.00034 -0.00230 -0.00138 2.07987 R2 2.07251 0.00229 0.00029 0.00111 0.00349 2.07600 R3 2.68626 0.00417 0.03619 -0.00182 0.03355 2.71981 R4 3.77944 -0.01197 -0.00001 0.00000 0.00000 3.77944 R5 4.29855 -0.00026 0.12734 0.09744 0.22498 4.52354 R6 4.99671 -0.00382 0.00530 0.03814 0.04226 5.03897 R7 4.52637 -0.00703 0.02224 0.01157 0.03408 4.56045 R8 4.24322 -0.00050 0.13916 0.09839 0.23661 4.47983 R9 4.91352 0.00303 0.15710 0.12734 0.28645 5.19997 R10 2.06602 0.00471 -0.04053 0.04114 0.00339 2.06941 R11 2.06632 0.00296 -0.01474 0.01694 0.00220 2.06852 R12 3.77947 -0.01407 0.00000 0.00000 0.00000 3.77947 R13 4.37062 -0.00147 0.14359 0.08991 0.23122 4.60184 R14 4.85506 -0.00050 0.14582 0.10953 0.25360 5.10866 R15 4.10591 -0.00113 0.14276 0.11389 0.25472 4.36064 R16 2.07249 0.00245 -0.01207 0.01563 0.00548 2.07797 R17 2.07720 0.00149 -0.00228 0.00401 0.00173 2.07893 R18 2.65195 0.01173 -0.02012 0.06722 0.04568 2.69763 R19 2.07595 0.00206 0.00207 -0.00048 0.00159 2.07754 R20 2.58339 0.00297 -0.01728 -0.01234 -0.02882 2.55457 R21 2.07805 0.00085 0.00800 -0.00826 -0.00026 2.07779 R22 2.66723 0.00720 0.01418 0.01886 0.03177 2.69900 R23 2.07578 0.00302 -0.04166 0.04064 0.00080 2.07658 R24 2.07467 0.00154 -0.00833 0.00821 -0.00013 2.07454 A1 2.05167 -0.00003 -0.00649 -0.00531 -0.02101 2.03066 A2 2.06053 -0.00165 -0.01065 -0.00799 -0.02054 2.03999 A3 1.39611 0.00179 0.02881 0.00889 0.03737 1.43348 A4 2.23820 0.00448 0.00596 0.01842 0.02399 2.26219 A5 2.06064 -0.00143 -0.02069 -0.01646 -0.04490 2.01574 A6 2.03193 0.00575 0.05701 0.04444 0.10186 2.13379 A7 1.92293 0.00051 0.00334 0.00130 0.00359 1.92652 A8 1.70972 -0.00144 0.00211 0.00578 0.01063 1.72035 A9 1.57481 -0.00141 0.00299 -0.00698 -0.00399 1.57083 A10 0.91186 0.00256 -0.02912 0.00282 -0.02724 0.88462 A11 2.06095 -0.00014 -0.01851 -0.00865 -0.03471 2.02624 A12 2.09153 -0.00179 -0.00143 -0.02003 -0.02344 2.06809 A13 1.90996 0.00184 -0.01184 -0.00268 -0.01517 1.89479 A14 1.70817 -0.00066 -0.00932 -0.00288 -0.00891 1.69926 A15 2.05360 -0.00031 -0.00736 0.00112 -0.01397 2.03963 A16 1.95264 0.00589 0.05374 0.04979 0.10494 2.05758 A17 1.69621 -0.00092 0.00870 0.02174 0.03016 1.72637 A18 1.41393 -0.00026 0.03426 0.01669 0.04975 1.46368 A19 1.45142 -0.00416 -0.06100 -0.04302 -0.10385 1.34756 A20 1.87419 -0.00129 -0.01624 -0.01539 -0.03286 1.84134 A21 0.83170 0.00192 -0.01584 -0.01132 -0.02934 0.80236 A22 1.29640 0.00488 0.07371 0.04426 0.12061 1.41701 A23 1.61562 -0.00188 -0.00488 -0.00753 -0.01227 1.60335 A24 2.22720 0.00062 0.00588 -0.00598 -0.00045 2.22675 A25 2.06878 0.00598 0.05702 0.03737 0.09534 2.16412 A26 1.58459 -0.00150 -0.01513 -0.01238 -0.02628 1.55831 A27 1.97164 0.00128 0.01554 -0.00688 0.00569 1.97733 A28 2.12823 -0.00394 -0.04363 -0.01019 -0.05746 2.07076 A29 2.05317 0.00096 -0.00452 0.00089 -0.00567 2.04751 A30 2.15430 0.00061 -0.00823 0.00646 -0.00300 2.15131 A31 1.58480 0.00010 -0.00562 0.00303 -0.00316 1.58165 A32 1.73812 0.00018 -0.00152 0.01353 0.01536 1.75348 A33 1.77798 -0.00023 -0.01785 -0.00822 -0.02732 1.75066 A34 2.07354 0.00094 -0.02181 0.00803 -0.01309 2.06045 A35 2.09889 -0.00137 -0.00394 0.00079 -0.00491 2.09399 A36 2.09842 0.00021 0.02481 -0.00930 0.01650 2.11492 A37 1.78668 0.00046 -0.00413 -0.00531 -0.01096 1.77572 A38 1.75656 -0.00090 -0.00768 0.00124 -0.00397 1.75259 A39 2.09644 0.00051 0.00487 0.01180 0.01672 2.11315 A40 2.09212 -0.00243 0.01479 -0.01693 -0.00297 2.08915 A41 2.08136 0.00181 -0.01998 0.00674 -0.01258 2.06878 A42 1.77317 -0.00007 -0.00549 0.00738 0.00152 1.77469 A43 1.86028 -0.00152 -0.04362 -0.01886 -0.06461 1.79568 A44 2.12240 0.00719 0.06441 0.03693 0.10405 2.22645 A45 1.56800 -0.00267 -0.03069 -0.02513 -0.05402 1.51398 A46 2.08093 -0.00264 -0.04422 0.00601 -0.04119 2.03974 A47 2.07973 -0.00125 0.01402 -0.02462 -0.01253 2.06720 A48 1.96402 0.00192 0.00814 0.00544 0.01391 1.97793 D1 -2.70882 0.00754 0.08085 0.06387 0.14363 -2.56519 D2 0.01171 0.00167 -0.00450 -0.00720 -0.01191 -0.00020 D3 1.94569 0.00078 -0.00294 0.00708 0.00204 1.94773 D4 1.47981 0.00085 0.02976 0.00886 0.03822 1.51803 D5 -0.06588 0.00102 -0.01486 0.00004 -0.01279 -0.07866 D6 2.65466 -0.00485 -0.10021 -0.07104 -0.16833 2.48633 D7 -1.69455 -0.00575 -0.09864 -0.05676 -0.15437 -1.84893 D8 -2.16043 -0.00567 -0.06595 -0.05497 -0.11819 -2.27863 D9 1.65714 0.00657 0.06841 0.05812 0.12738 1.78452 D10 -1.90551 0.00070 -0.01694 -0.01296 -0.02816 -1.93367 D11 0.02846 -0.00020 -0.01537 0.00132 -0.01420 0.01426 D12 -0.43742 -0.00012 0.01732 0.00311 0.02198 -0.41544 D13 2.12823 0.00638 0.04754 0.05136 0.09787 2.22610 D14 -1.43443 0.00051 -0.03781 -0.01971 -0.05767 -1.49210 D15 0.49955 -0.00038 -0.03624 -0.00543 -0.04371 0.45584 D16 0.03367 -0.00031 -0.00355 -0.00364 -0.00753 0.02614 D17 1.22321 0.00388 0.07679 0.05033 0.12754 1.35076 D18 -2.33944 -0.00199 -0.00856 -0.02074 -0.02800 -2.36744 D19 -0.40547 -0.00288 -0.00699 -0.00646 -0.01404 -0.41951 D20 -0.87134 -0.00281 0.02570 -0.00467 0.02214 -0.84921 D21 -3.09270 -0.00081 0.01774 0.00938 0.02790 -3.06480 D22 1.82196 0.00031 -0.00768 0.01196 0.00751 1.82947 D23 -2.23106 0.00099 0.01579 0.00575 0.02486 -2.20620 D24 -2.24435 -0.00073 -0.01612 0.00484 -0.01125 -2.25560 D25 -0.01418 -0.00004 0.00735 -0.00137 0.00610 -0.00808 D26 2.29515 0.00034 -0.02018 -0.00763 -0.03213 2.26302 D27 -1.75787 0.00102 0.00329 -0.01383 -0.01478 -1.77265 D28 -2.03144 0.00020 0.00894 0.00623 0.01447 -2.01696 D29 -1.37581 -0.00309 -0.03884 -0.03314 -0.06534 -1.44116 D30 2.17764 0.00302 0.04355 0.04147 0.08980 2.26743 D31 0.58642 0.00033 -0.02257 -0.00557 -0.02266 0.56377 D32 0.88552 0.00312 0.00042 0.01976 0.02194 0.90746 D33 3.07518 0.00095 -0.00797 -0.01332 -0.01910 3.05607 D34 3.07042 0.00134 -0.00138 0.00728 0.00470 3.07512 D35 -1.02311 -0.00082 -0.00977 -0.02581 -0.03634 -1.05945 D36 1.07392 0.00137 0.04094 0.01736 0.05999 1.13392 D37 -3.03937 0.00175 0.04159 0.02872 0.07255 -2.96682 D38 -1.96025 0.00019 -0.01252 -0.00444 -0.01557 -1.97582 D39 1.01366 -0.00127 -0.01676 -0.00857 -0.02366 0.99000 D40 2.67491 -0.00401 -0.08813 -0.05555 -0.13987 2.53504 D41 -0.63437 -0.00547 -0.09237 -0.05968 -0.14796 -0.78233 D42 0.09671 -0.00112 -0.01964 -0.02151 -0.04202 0.05469 D43 3.07062 -0.00257 -0.02388 -0.02564 -0.05011 3.02051 D44 -0.35799 -0.00147 -0.00364 -0.00650 -0.00677 -0.36476 D45 -2.28188 -0.00090 0.00657 -0.00960 -0.00149 -2.28337 D46 0.68418 -0.00139 0.00243 0.00158 0.00508 0.68926 D47 0.01905 -0.00067 -0.00255 -0.00786 -0.01124 0.00781 D48 -1.90484 -0.00010 0.00766 -0.01096 -0.00596 -1.91080 D49 1.06122 -0.00059 0.00352 0.00022 0.00062 1.06183 D50 -1.05649 0.00089 0.00282 0.00177 0.00677 -1.04972 D51 -2.98039 0.00146 0.01303 -0.00134 0.01205 -2.96834 D52 -0.01433 0.00097 0.00889 0.00984 0.01863 0.00430 D53 1.91501 -0.00051 -0.00576 -0.00073 -0.00451 1.91051 D54 -0.00888 0.00006 0.00445 -0.00384 0.00077 -0.00811 D55 2.95717 -0.00044 0.00031 0.00735 0.00735 2.96452 D56 -1.02210 -0.00077 -0.01040 -0.01316 -0.02561 -1.04771 D57 0.70205 0.00461 0.07938 0.03883 0.11833 0.82038 D58 -3.05763 0.00182 0.04105 0.01765 0.05908 -2.99855 D59 1.94547 -0.00139 -0.01204 -0.00154 -0.01627 1.92920 D60 -2.61356 0.00399 0.07774 0.05046 0.12766 -2.48590 D61 -0.09006 0.00120 0.03942 0.02927 0.06842 -0.02163 Item Value Threshold Converged? Maximum Force 0.011076 0.000450 NO RMS Force 0.002081 0.000300 NO Maximum Displacement 0.233939 0.001800 NO RMS Displacement 0.046103 0.001200 NO Predicted change in Energy=-8.692769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067174 -1.128780 -1.691024 2 1 0 3.150370 -1.304871 -1.774934 3 1 0 1.680782 -0.224631 -2.181003 4 6 0 1.212568 -2.284719 -1.761221 5 1 0 0.232825 -2.131900 -2.225938 6 1 0 1.674419 -3.268350 -1.892896 7 6 0 2.052056 -0.362534 0.156300 8 1 0 2.569997 -1.198504 0.648283 9 1 0 2.659589 0.552882 0.099875 10 6 0 0.649369 -0.205637 0.370020 11 1 0 0.244052 0.815359 0.413983 12 6 0 -0.167659 -1.280861 0.308550 13 1 0 -1.260915 -1.163643 0.308474 14 6 0 0.380146 -2.571122 0.034630 15 1 0 1.273996 -2.862177 0.603715 16 1 0 -0.310782 -3.404886 -0.145973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100619 0.000000 3 H 1.098574 1.868556 0.000000 4 C 1.439262 2.171490 2.153928 0.000000 5 H 2.158059 3.065852 2.395052 1.095085 0.000000 6 H 2.184666 2.459186 3.057331 1.094611 1.865644 7 C 1.999992 2.413288 2.370622 2.841905 3.480707 8 H 2.393752 2.494018 3.121537 2.971226 3.820307 9 H 2.527106 2.684590 2.600961 3.689110 4.301935 10 C 2.666509 3.473348 2.751708 3.030176 3.259294 11 H 3.396249 4.211107 3.143203 3.908967 3.956722 12 C 3.002649 3.918010 3.275704 2.682668 2.703384 13 H 3.882703 4.880570 3.966462 3.414464 3.097099 14 C 2.811458 3.542888 3.479470 2.000009 2.307550 15 H 2.983223 3.406457 3.857043 2.435190 3.102302 16 H 3.636277 4.363845 4.268688 2.486844 2.498450 6 7 8 9 10 6 H 0.000000 7 C 3.575693 0.000000 8 H 3.397633 1.099616 0.000000 9 H 4.420804 1.100121 1.837425 0.000000 10 C 3.943568 1.427524 2.179914 2.165483 0.000000 11 H 4.903501 2.173180 3.085540 2.449975 1.099385 12 C 3.491379 2.406998 2.759884 3.376313 1.351821 13 H 4.229894 3.411848 3.846110 4.284895 2.137931 14 C 2.424175 2.772716 2.656332 3.867754 2.404264 15 H 2.560933 2.655894 2.109363 3.719724 2.738973 16 H 2.647905 3.863972 3.714546 4.954541 3.379842 11 12 13 14 15 11 H 0.000000 12 C 2.138869 0.000000 13 H 2.488475 1.099521 0.000000 14 C 3.410379 1.428250 2.179235 0.000000 15 H 3.823749 2.160105 3.065609 1.098881 0.000000 16 H 4.293234 2.176823 2.476377 1.097798 1.835235 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 -1.334867 -0.827077 -0.254865 2 1 0 -1.977416 -1.393890 0.435944 3 1 0 -1.161613 -1.278792 -1.241172 4 6 0 -1.473567 0.605454 -0.245326 5 1 0 -1.317464 1.110898 -1.204164 6 1 0 -2.200709 1.055137 0.438212 7 6 0 0.434515 -1.360658 0.509691 8 1 0 0.230042 -1.045873 1.543256 9 1 0 0.489036 -2.452924 0.390321 10 6 0 1.319058 -0.570003 -0.284206 11 1 0 1.966937 -1.086681 -1.006663 12 6 0 1.203307 0.776851 -0.286332 13 1 0 1.760404 1.393209 -1.006536 14 6 0 0.197402 1.401899 0.512021 15 1 0 0.105232 1.059775 1.552211 16 1 0 0.030458 2.480348 0.392698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4563000 3.9499293 2.5163417 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6266853440 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.999429187133E-01 A.U. after 13 cycles Convg = 0.9294D-08 -V/T = 1.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001164938 0.015442185 0.045877030 2 1 0.000044505 0.001458658 -0.001143950 3 1 0.002641011 0.002077650 -0.004007418 4 6 -0.021359105 0.000907691 0.055182238 5 1 -0.001742489 -0.001999047 -0.010030757 6 1 0.001033397 -0.002140513 -0.001367317 7 6 0.003895954 -0.017273443 -0.043290961 8 1 0.000693632 -0.001225492 0.002351164 9 1 0.000259736 -0.000095593 -0.003244096 10 6 0.004290628 0.008503847 -0.002054960 11 1 -0.000794124 0.000896443 0.003106485 12 6 -0.008019208 -0.006348386 -0.003498356 13 1 -0.000990573 -0.000146464 0.002378741 14 6 0.019986056 0.002270358 -0.039155919 15 1 0.003195872 -0.001903744 0.000197610 16 1 -0.001970354 -0.000424150 -0.001299533 ------------------------------------------------------------------- Cartesian Forces: Max 0.055182238 RMS 0.014709205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021137924 RMS 0.004034270 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.75D-03 DEPred=-8.69D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 8.53D-01 DXNew= 2.4000D+00 2.5585D+00 Trust test= 1.01D+00 RLast= 8.53D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01317 0.02245 0.03154 0.03218 0.03352 Eigenvalues --- 0.04355 0.04496 0.05017 0.05284 0.05580 Eigenvalues --- 0.06235 0.06496 0.06761 0.07120 0.07460 Eigenvalues --- 0.08775 0.09268 0.09582 0.10269 0.11194 Eigenvalues --- 0.11955 0.12116 0.12490 0.13279 0.13964 Eigenvalues --- 0.16449 0.25948 0.27359 0.27878 0.28947 Eigenvalues --- 0.31646 0.33123 0.33250 0.33930 0.33967 Eigenvalues --- 0.34232 0.42906 0.43278 0.49682 0.63785 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52166595D-03 EMin= 1.31701172D-02 Quartic linear search produced a step of 0.28166. Iteration 1 RMS(Cart)= 0.01829131 RMS(Int)= 0.00073254 Iteration 2 RMS(Cart)= 0.00032309 RMS(Int)= 0.00063431 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00063431 Iteration 1 RMS(Cart)= 0.00001661 RMS(Int)= 0.00002060 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00002300 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00002605 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.00002811 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00002935 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.00003007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07987 0.00371 -0.00039 0.00048 0.00027 2.08014 R2 2.07600 0.00490 0.00098 0.00716 0.00882 2.08482 R3 2.71981 0.00478 0.00945 -0.00027 0.00900 2.72881 R4 3.77944 -0.01736 0.00000 0.00000 0.00001 3.77944 R5 4.52354 -0.00742 0.06337 0.00329 0.06657 4.59011 R6 5.03897 -0.00755 0.01190 -0.01402 -0.00243 5.03654 R7 4.56045 -0.00855 0.00960 -0.00048 0.00916 4.56961 R8 4.47983 -0.00633 0.06664 0.00675 0.07306 4.55288 R9 5.19997 0.00003 0.08068 0.01516 0.09602 5.29599 R10 2.06941 0.00760 0.00096 0.00752 0.00946 2.07887 R11 2.06852 0.00252 0.00062 0.00526 0.00587 2.07439 R12 3.77947 -0.02114 0.00000 0.00000 0.00000 3.77947 R13 4.60184 -0.00898 0.06513 -0.01669 0.04823 4.65007 R14 5.10866 -0.00453 0.07143 0.01300 0.08419 5.19285 R15 4.36064 -0.00738 0.07175 0.02646 0.09783 4.45847 R16 2.07797 0.00372 0.00154 0.00365 0.00581 2.08378 R17 2.07893 0.00023 0.00049 -0.00205 -0.00156 2.07737 R18 2.69763 0.00386 0.01287 -0.00454 0.00818 2.70581 R19 2.07754 0.00125 0.00045 0.00127 0.00172 2.07925 R20 2.55457 0.00881 -0.00812 0.02519 0.01724 2.57182 R21 2.07779 0.00097 -0.00007 0.00174 0.00167 2.07946 R22 2.69900 0.00541 0.00895 0.00159 0.01003 2.70903 R23 2.07658 0.00525 0.00023 0.00289 0.00342 2.08000 R24 2.07454 0.00178 -0.00004 0.00356 0.00353 2.07807 A1 2.03066 -0.00156 -0.00592 -0.02052 -0.02872 2.00194 A2 2.03999 -0.00228 -0.00579 0.00518 -0.00099 2.03900 A3 1.43348 0.00187 0.01053 -0.00052 0.01007 1.44355 A4 2.26219 0.00434 0.00676 0.00067 0.00732 2.26951 A5 2.01574 0.00025 -0.01265 0.01294 -0.00162 2.01412 A6 2.13379 0.00521 0.02869 0.00066 0.02935 2.16314 A7 1.92652 -0.00085 0.00101 -0.00011 0.00056 1.92708 A8 1.72035 -0.00225 0.00299 0.00174 0.00515 1.72550 A9 1.57083 -0.00124 -0.00112 -0.00488 -0.00615 1.56468 A10 0.88462 0.00246 -0.00767 0.00029 -0.00761 0.87701 A11 2.02624 -0.00029 -0.00978 0.00729 -0.00524 2.02100 A12 2.06809 -0.00153 -0.00660 -0.00793 -0.01547 2.05262 A13 1.89479 0.00283 -0.00427 0.01705 0.01279 1.90758 A14 1.69926 0.00020 -0.00251 0.01711 0.01519 1.71445 A15 2.03963 -0.00111 -0.00394 -0.01538 -0.02198 2.01765 A16 2.05758 0.00612 0.02956 0.01463 0.04426 2.10183 A17 1.72637 -0.00167 0.00850 -0.00222 0.00629 1.73265 A18 1.46368 -0.00174 0.01401 -0.00805 0.00611 1.46979 A19 1.34756 -0.00452 -0.02925 -0.02128 -0.05021 1.29735 A20 1.84134 -0.00123 -0.00925 -0.00788 -0.01750 1.82383 A21 0.80236 0.00275 -0.00826 -0.00440 -0.01321 0.78915 A22 1.41701 0.00241 0.03397 0.00073 0.03532 1.45233 A23 1.60335 -0.00178 -0.00346 -0.00552 -0.00905 1.59430 A24 2.22675 0.00396 -0.00013 -0.00548 -0.00579 2.22097 A25 2.16412 0.00520 0.02685 0.00015 0.02703 2.19114 A26 1.55831 -0.00254 -0.00740 -0.01723 -0.02413 1.53418 A27 1.97733 0.00004 0.00160 0.00658 0.00770 1.98503 A28 2.07076 -0.00198 -0.01618 -0.00337 -0.02009 2.05067 A29 2.04751 -0.00095 -0.00160 0.00467 0.00256 2.05006 A30 2.15131 0.00149 -0.00084 0.01317 0.01198 2.16329 A31 1.58165 -0.00038 -0.00089 -0.00083 -0.00184 1.57980 A32 1.75348 0.00045 0.00433 0.01152 0.01664 1.77012 A33 1.75066 -0.00003 -0.00770 0.00479 -0.00341 1.74725 A34 2.06045 0.00211 -0.00369 -0.00299 -0.00655 2.05390 A35 2.09399 -0.00284 -0.00138 0.00598 0.00419 2.09818 A36 2.11492 0.00043 0.00465 -0.00036 0.00445 2.11938 A37 1.77572 0.00045 -0.00309 -0.00234 -0.00596 1.76975 A38 1.75259 -0.00036 -0.00112 0.01435 0.01411 1.76670 A39 2.11315 0.00066 0.00471 -0.00321 0.00144 2.11459 A40 2.08915 -0.00330 -0.00084 0.00954 0.00863 2.09778 A41 2.06878 0.00248 -0.00354 -0.00349 -0.00714 2.06164 A42 1.77469 0.00122 0.00043 -0.01576 -0.01557 1.75912 A43 1.79568 -0.00001 -0.01820 0.00786 -0.01120 1.78448 A44 2.22645 0.00700 0.02931 -0.01402 0.01531 2.24177 A45 1.51398 -0.00197 -0.01522 -0.00385 -0.01853 1.49545 A46 2.03974 -0.00270 -0.01160 0.01110 -0.00117 2.03856 A47 2.06720 -0.00191 -0.00353 -0.00561 -0.00965 2.05755 A48 1.97793 0.00126 0.00392 0.00707 0.01115 1.98908 D1 -2.56519 0.00730 0.04045 0.02488 0.06493 -2.50026 D2 -0.00020 0.00184 -0.00336 -0.00800 -0.01134 -0.01154 D3 1.94773 0.00085 0.00058 -0.00318 -0.00325 1.94448 D4 1.51803 -0.00020 0.01077 -0.00881 0.00189 1.51992 D5 -0.07866 0.00151 -0.00360 0.01364 0.01030 -0.06836 D6 2.48633 -0.00394 -0.04741 -0.01924 -0.06597 2.42036 D7 -1.84893 -0.00493 -0.04348 -0.01442 -0.05787 -1.90680 D8 -2.27863 -0.00598 -0.03329 -0.02005 -0.05274 -2.33136 D9 1.78452 0.00565 0.03588 0.02247 0.05844 1.84296 D10 -1.93367 0.00019 -0.00793 -0.01042 -0.01783 -1.95150 D11 0.01426 -0.00079 -0.00400 -0.00560 -0.00974 0.00452 D12 -0.41544 -0.00185 0.00619 -0.01122 -0.00460 -0.42004 D13 2.22610 0.00656 0.02757 0.02403 0.05114 2.27724 D14 -1.49210 0.00110 -0.01624 -0.00885 -0.02513 -1.51722 D15 0.45584 0.00012 -0.01231 -0.00404 -0.01704 0.43880 D16 0.02614 -0.00094 -0.00212 -0.00966 -0.01190 0.01424 D17 1.35076 0.00402 0.03592 0.02491 0.06084 1.41160 D18 -2.36744 -0.00144 -0.00789 -0.00797 -0.01542 -2.38286 D19 -0.41951 -0.00242 -0.00396 -0.00315 -0.00733 -0.42684 D20 -0.84921 -0.00348 0.00624 -0.00878 -0.00220 -0.85140 D21 -3.06480 -0.00088 0.00786 0.01036 0.01827 -3.04653 D22 1.82947 0.00025 0.00212 -0.00748 -0.00453 1.82494 D23 -2.20620 0.00129 0.00700 -0.00153 0.00639 -2.19981 D24 -2.25560 -0.00168 -0.00317 -0.00467 -0.00787 -2.26347 D25 -0.00808 -0.00064 0.00172 0.00128 0.00304 -0.00504 D26 2.26302 0.00061 -0.00905 -0.01096 -0.02108 2.24193 D27 -1.77265 0.00165 -0.00416 -0.00501 -0.01017 -1.78282 D28 -2.01696 -0.00061 0.00408 0.02464 0.02874 -1.98822 D29 -1.44116 -0.00353 -0.01840 -0.01922 -0.03607 -1.47723 D30 2.26743 0.00199 0.02529 0.01075 0.03659 2.30402 D31 0.56377 0.00131 -0.00638 0.02174 0.01711 0.58087 D32 0.90746 0.00268 0.00618 -0.00478 0.00191 0.90937 D33 3.05607 0.00107 -0.00538 -0.01426 -0.01894 3.03713 D34 3.07512 0.00127 0.00132 -0.00780 -0.00701 3.06811 D35 -1.05945 -0.00034 -0.01024 -0.01728 -0.02787 -1.08732 D36 1.13392 0.00068 0.01690 -0.00249 0.01480 1.14872 D37 -2.96682 0.00143 0.02044 -0.00135 0.01955 -2.94727 D38 -1.97582 0.00014 -0.00438 -0.02364 -0.02747 -2.00329 D39 0.99000 -0.00170 -0.00666 -0.00713 -0.01331 0.97669 D40 2.53504 -0.00440 -0.03940 -0.01775 -0.05637 2.47867 D41 -0.78233 -0.00624 -0.04167 -0.00124 -0.04221 -0.82454 D42 0.05469 0.00005 -0.01183 -0.03242 -0.04439 0.01030 D43 3.02051 -0.00178 -0.01411 -0.01592 -0.03023 2.99028 D44 -0.36476 -0.00170 -0.00191 -0.00200 -0.00292 -0.36768 D45 -2.28337 -0.00186 -0.00042 -0.01682 -0.01688 -2.30026 D46 0.68926 -0.00270 0.00143 0.00252 0.00422 0.69348 D47 0.00781 -0.00057 -0.00317 -0.00342 -0.00660 0.00122 D48 -1.91080 -0.00073 -0.00168 -0.01824 -0.02056 -1.93136 D49 1.06183 -0.00157 0.00017 0.00110 0.00054 1.06237 D50 -1.04972 0.00187 0.00191 -0.00276 -0.00016 -1.04988 D51 -2.96834 0.00171 0.00339 -0.01757 -0.01412 -2.98246 D52 0.00430 0.00087 0.00525 0.00176 0.00698 0.01128 D53 1.91051 0.00014 -0.00127 0.01403 0.01343 1.92393 D54 -0.00811 -0.00003 0.00022 -0.00078 -0.00054 -0.00865 D55 2.96452 -0.00087 0.00207 0.01855 0.02056 2.98508 D56 -1.04771 0.00044 -0.00721 0.00900 0.00132 -1.04640 D57 0.82038 0.00498 0.03333 -0.00913 0.02425 0.84463 D58 -2.99855 0.00047 0.01664 0.01237 0.02901 -2.96954 D59 1.92920 -0.00054 -0.00458 0.02783 0.02256 1.95176 D60 -2.48590 0.00400 0.03596 0.00970 0.04549 -2.44040 D61 -0.02163 -0.00051 0.01927 0.03120 0.05025 0.02862 Item Value Threshold Converged? Maximum Force 0.012126 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.081101 0.001800 NO RMS Displacement 0.018309 0.001200 NO Predicted change in Energy=-1.314740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066351 -1.124545 -1.688036 2 1 0 3.147970 -1.306803 -1.780558 3 1 0 1.701892 -0.231220 -2.223086 4 6 0 1.202927 -2.280218 -1.752245 5 1 0 0.242990 -2.132467 -2.268855 6 1 0 1.674930 -3.260280 -1.899488 7 6 0 2.060587 -0.351068 0.156329 8 1 0 2.575637 -1.169318 0.686530 9 1 0 2.659172 0.567062 0.071586 10 6 0 0.653319 -0.203882 0.375733 11 1 0 0.249695 0.817867 0.437076 12 6 0 -0.166630 -1.288336 0.313937 13 1 0 -1.261169 -1.176258 0.331611 14 6 0 0.375325 -2.587425 0.042397 15 1 0 1.254487 -2.891314 0.630820 16 1 0 -0.329498 -3.406166 -0.162908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100762 0.000000 3 H 1.103240 1.855762 0.000000 4 C 1.444023 2.175208 2.160799 0.000000 5 H 2.162846 3.059259 2.396921 1.100089 0.000000 6 H 2.181579 2.449502 3.046416 1.097720 1.859798 7 C 1.999996 2.418133 2.409283 2.846024 3.515474 8 H 2.428979 2.536334 3.179516 3.010989 3.886283 9 H 2.511821 2.679689 2.611352 3.681578 4.313127 10 C 2.665225 3.476969 2.802519 3.023497 3.298735 11 H 3.404307 4.222810 3.207167 3.911510 4.003320 12 C 3.003486 3.920947 3.323455 2.669949 2.747937 13 H 3.892819 4.890686 4.024836 3.410712 3.152658 14 C 2.827364 3.556784 3.527591 2.000010 2.359318 15 H 3.026167 3.451187 3.926965 2.460710 3.163398 16 H 3.643063 4.372288 4.295482 2.478322 2.526869 6 7 8 9 10 6 H 0.000000 7 C 3.583104 0.000000 8 H 3.445415 1.102689 0.000000 9 H 4.416154 1.099295 1.843949 0.000000 10 C 3.944857 1.431853 2.173469 2.170324 0.000000 11 H 4.911427 2.173605 3.069387 2.449912 1.100294 12 C 3.489866 2.421529 2.770021 3.389158 1.360946 13 H 4.235757 3.427204 3.853193 4.298355 2.147726 14 C 2.431589 2.802567 2.695794 3.894561 2.422741 15 H 2.591402 2.706988 2.171131 3.774420 2.765640 16 H 2.656074 3.892048 3.763621 4.977317 3.392741 11 12 13 14 15 11 H 0.000000 12 C 2.150483 0.000000 13 H 2.504070 1.100405 0.000000 14 C 3.430389 1.433556 2.180173 0.000000 15 H 3.847749 2.165532 3.059325 1.100689 0.000000 16 H 4.305566 2.176950 2.466789 1.099665 1.845017 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 -1.347043 -0.811301 -0.244109 2 1 0 -2.000701 -1.360731 0.450539 3 1 0 -1.238488 -1.274947 -1.239291 4 6 0 -1.455758 0.628619 -0.240150 5 1 0 -1.352202 1.119192 -1.219339 6 1 0 -2.186275 1.081718 0.442517 7 6 0 0.416667 -1.379784 0.508312 8 1 0 0.263714 -1.069972 1.555472 9 1 0 0.437268 -2.469883 0.367921 10 6 0 1.308938 -0.594293 -0.289848 11 1 0 1.956507 -1.124197 -1.004343 12 6 0 1.210279 0.763069 -0.293040 13 1 0 1.782977 1.373852 -1.007079 14 6 0 0.221186 1.415952 0.513510 15 1 0 0.149410 1.098128 1.564868 16 1 0 0.062178 2.493275 0.360690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3944089 3.9504300 2.4987354 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2776911936 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.984355484317E-01 A.U. after 12 cycles Convg = 0.4656D-08 -V/T = 1.0046 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 -0.001546094 0.017159797 0.046830695 2 1 0.000347114 0.000390219 0.000027124 3 1 0.001988664 0.000212158 0.000053124 4 6 -0.020668630 -0.001445521 0.053084183 5 1 0.000135731 -0.001833595 -0.004705393 6 1 0.000333719 -0.001170852 0.000002871 7 6 -0.000644421 -0.021170242 -0.046140261 8 1 0.000533736 -0.000249525 -0.000808803 9 1 0.000328436 0.000120006 -0.002194082 10 6 -0.002446929 -0.002433807 -0.002831025 11 1 -0.001375550 -0.000543031 0.002423395 12 6 0.001366850 0.002379291 -0.001220109 13 1 0.000157300 0.000598352 0.001846383 14 6 0.019946335 0.009055698 -0.044423216 15 1 0.002159728 -0.001131771 -0.001807383 16 1 -0.000615989 0.000062824 -0.000137503 ------------------------------------------------------------------- Cartesian Forces: Max 0.053084183 RMS 0.015038564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023226504 RMS 0.004140612 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.51D-03 DEPred=-1.31D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 3.20D-01 DXNew= 4.0363D+00 9.5900D-01 Trust test= 1.15D+00 RLast= 3.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01173 0.02238 0.03090 0.03199 0.03303 Eigenvalues --- 0.04237 0.04554 0.04942 0.05173 0.05623 Eigenvalues --- 0.06064 0.06461 0.06703 0.07211 0.07380 Eigenvalues --- 0.08567 0.09327 0.09527 0.09915 0.11193 Eigenvalues --- 0.11863 0.12136 0.12439 0.13222 0.13869 Eigenvalues --- 0.16492 0.25781 0.27202 0.27799 0.28767 Eigenvalues --- 0.31017 0.33123 0.33269 0.33880 0.33947 Eigenvalues --- 0.34237 0.42875 0.43615 0.49636 0.72066 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.24299202D-04 EMin= 1.17328015D-02 Quartic linear search produced a step of 0.29130. Iteration 1 RMS(Cart)= 0.01060505 RMS(Int)= 0.00018568 Iteration 2 RMS(Cart)= 0.00010629 RMS(Int)= 0.00014532 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014532 Iteration 1 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000519 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08014 0.00389 0.00008 0.00034 0.00045 2.08059 R2 2.08482 0.00326 0.00257 -0.00088 0.00184 2.08666 R3 2.72881 0.00059 0.00262 -0.00577 -0.00309 2.72572 R4 3.77944 -0.01889 0.00000 0.00000 0.00000 3.77944 R5 4.59011 -0.00955 0.01939 -0.00158 0.01783 4.60794 R6 5.03654 -0.00781 -0.00071 0.00896 0.00820 5.04475 R7 4.56961 -0.00863 0.00267 0.00357 0.00623 4.57584 R8 4.55288 -0.00801 0.02128 -0.00062 0.02064 4.57353 R9 5.29599 -0.00020 0.02797 0.02341 0.05130 5.34729 R10 2.07887 0.00588 0.00275 0.00525 0.00834 2.08721 R11 2.07439 0.00119 0.00171 0.00411 0.00582 2.08021 R12 3.77947 -0.02323 0.00000 0.00000 0.00000 3.77947 R13 4.65007 -0.01102 0.01405 -0.02095 -0.00678 4.64329 R14 5.19285 -0.00453 0.02453 0.03219 0.05667 5.24952 R15 4.45847 -0.00968 0.02850 0.01876 0.04710 4.50557 R16 2.08378 0.00286 0.00169 0.00085 0.00263 2.08641 R17 2.07737 0.00045 -0.00045 0.00190 0.00144 2.07881 R18 2.70581 0.00133 0.00238 0.00230 0.00468 2.71049 R19 2.07925 0.00014 0.00050 0.00085 0.00135 2.08061 R20 2.57182 -0.00761 0.00502 -0.01180 -0.00684 2.56498 R21 2.07946 -0.00007 0.00049 0.00020 0.00068 2.08015 R22 2.70903 0.00179 0.00292 -0.00088 0.00193 2.71096 R23 2.08000 0.00473 0.00100 0.00356 0.00450 2.08450 R24 2.07807 0.00037 0.00103 0.00127 0.00230 2.08036 A1 2.00194 -0.00087 -0.00837 -0.00912 -0.01763 1.98432 A2 2.03900 -0.00210 -0.00029 0.00131 0.00099 2.03999 A3 1.44355 0.00192 0.00293 -0.00191 0.00106 1.44460 A4 2.26951 0.00433 0.00213 0.00060 0.00269 2.27220 A5 2.01412 -0.00040 -0.00047 0.00916 0.00855 2.02267 A6 2.16314 0.00545 0.00855 -0.00111 0.00722 2.17036 A7 1.92708 -0.00245 0.00016 -0.00491 -0.00477 1.92231 A8 1.72550 -0.00298 0.00150 -0.00072 0.00079 1.72629 A9 1.56468 -0.00235 -0.00179 -0.00647 -0.00826 1.55642 A10 0.87701 0.00218 -0.00222 0.00035 -0.00188 0.87513 A11 2.02100 -0.00104 -0.00153 0.00804 0.00564 2.02664 A12 2.05262 -0.00080 -0.00451 -0.00614 -0.01090 2.04173 A13 1.90758 0.00075 0.00373 0.00597 0.00961 1.91719 A14 1.71445 -0.00121 0.00443 0.00626 0.01055 1.72500 A15 2.01765 -0.00075 -0.00640 -0.01120 -0.01798 1.99967 A16 2.10183 0.00635 0.01289 0.01189 0.02446 2.12629 A17 1.73265 -0.00095 0.00183 -0.00100 0.00098 1.73363 A18 1.46979 -0.00141 0.00178 -0.00786 -0.00586 1.46393 A19 1.29735 -0.00429 -0.01463 -0.01479 -0.02920 1.26815 A20 1.82383 -0.00157 -0.00510 -0.00982 -0.01497 1.80887 A21 0.78915 0.00272 -0.00385 -0.00281 -0.00670 0.78245 A22 1.45233 0.00164 0.01029 -0.00435 0.00601 1.45834 A23 1.59430 -0.00179 -0.00264 -0.00611 -0.00877 1.58553 A24 2.22097 0.00528 -0.00169 0.00295 0.00122 2.22218 A25 2.19114 0.00467 0.00787 -0.00291 0.00480 2.19594 A26 1.53418 -0.00250 -0.00703 -0.01467 -0.02155 1.51263 A27 1.98503 -0.00083 0.00224 0.00081 0.00309 1.98812 A28 2.05067 -0.00105 -0.00585 0.00231 -0.00353 2.04714 A29 2.05006 -0.00164 0.00074 0.00153 0.00222 2.05228 A30 2.16329 0.00123 0.00349 0.01285 0.01630 2.17959 A31 1.57980 0.00071 -0.00054 0.00326 0.00269 1.58249 A32 1.77012 0.00062 0.00485 0.01368 0.01867 1.78879 A33 1.74725 0.00062 -0.00099 0.00649 0.00533 1.75259 A34 2.05390 0.00258 -0.00191 0.00653 0.00464 2.05854 A35 2.09818 -0.00263 0.00122 0.00220 0.00334 2.10152 A36 2.11938 -0.00020 0.00130 -0.00695 -0.00574 2.11363 A37 1.76975 0.00136 -0.00174 -0.00086 -0.00270 1.76705 A38 1.76670 -0.00025 0.00411 0.01505 0.01938 1.78608 A39 2.11459 -0.00014 0.00042 -0.00332 -0.00298 2.11161 A40 2.09778 -0.00323 0.00251 0.00171 0.00421 2.10198 A41 2.06164 0.00323 -0.00208 0.00313 0.00092 2.06257 A42 1.75912 0.00317 -0.00454 0.00018 -0.00433 1.75478 A43 1.78448 -0.00095 -0.00326 0.00317 -0.00034 1.78414 A44 2.24177 0.00673 0.00446 -0.01682 -0.01255 2.22922 A45 1.49545 -0.00231 -0.00540 -0.00342 -0.00864 1.48681 A46 2.03856 -0.00240 -0.00034 0.01050 0.01002 2.04859 A47 2.05755 -0.00208 -0.00281 -0.00466 -0.00755 2.04999 A48 1.98908 0.00033 0.00325 0.00090 0.00428 1.99336 D1 -2.50026 0.00617 0.01891 0.01471 0.03367 -2.46660 D2 -0.01154 0.00203 -0.00330 -0.00321 -0.00648 -0.01802 D3 1.94448 0.00087 -0.00095 -0.00389 -0.00496 1.93953 D4 1.51992 -0.00030 0.00055 -0.00966 -0.00914 1.51078 D5 -0.06836 0.00136 0.00300 0.01283 0.01586 -0.05250 D6 2.42036 -0.00278 -0.01922 -0.00509 -0.02428 2.39608 D7 -1.90680 -0.00393 -0.01686 -0.00576 -0.02276 -1.92956 D8 -2.33136 -0.00510 -0.01536 -0.01153 -0.02695 -2.35831 D9 1.84296 0.00463 0.01702 0.01478 0.03190 1.87486 D10 -1.95150 0.00049 -0.00519 -0.00314 -0.00824 -1.95974 D11 0.00452 -0.00067 -0.00284 -0.00381 -0.00672 -0.00220 D12 -0.42004 -0.00184 -0.00134 -0.00958 -0.01090 -0.43095 D13 2.27724 0.00574 0.01490 0.01705 0.03196 2.30920 D14 -1.51722 0.00160 -0.00732 -0.00087 -0.00818 -1.52541 D15 0.43880 0.00045 -0.00496 -0.00154 -0.00666 0.43214 D16 0.01424 -0.00072 -0.00347 -0.00732 -0.01085 0.00339 D17 1.41160 0.00360 0.01772 0.01795 0.03577 1.44736 D18 -2.38286 -0.00054 -0.00449 0.00003 -0.00438 -2.38724 D19 -0.42684 -0.00170 -0.00214 -0.00064 -0.00286 -0.42970 D20 -0.85140 -0.00287 -0.00064 -0.00641 -0.00704 -0.85845 D21 -3.04653 -0.00027 0.00532 0.00739 0.01265 -3.03388 D22 1.82494 0.00114 -0.00132 0.00567 0.00439 1.82934 D23 -2.19981 0.00219 0.00186 0.00654 0.00852 -2.19129 D24 -2.26347 -0.00170 -0.00229 0.00124 -0.00109 -2.26456 D25 -0.00504 -0.00065 0.00089 0.00211 0.00304 -0.00200 D26 2.24193 0.00060 -0.00614 -0.00326 -0.00954 2.23239 D27 -1.78282 0.00165 -0.00296 -0.00239 -0.00541 -1.78823 D28 -1.98822 -0.00193 0.00837 0.01211 0.02050 -1.96772 D29 -1.47723 -0.00219 -0.01051 -0.01221 -0.02277 -1.50000 D30 2.30402 0.00189 0.01066 0.00362 0.01400 2.31802 D31 0.58087 0.00056 0.00498 0.01444 0.02006 0.60093 D32 0.90937 0.00254 0.00056 -0.00068 0.00003 0.90940 D33 3.03713 0.00113 -0.00552 -0.00453 -0.00988 3.02725 D34 3.06811 0.00144 -0.00204 -0.00566 -0.00779 3.06033 D35 -1.08732 0.00003 -0.00812 -0.00951 -0.01769 -1.10501 D36 1.14872 0.00139 0.00431 -0.00443 -0.00007 1.14866 D37 -2.94727 0.00167 0.00569 -0.00254 0.00323 -2.94404 D38 -2.00329 0.00063 -0.00800 -0.01566 -0.02358 -2.02687 D39 0.97669 -0.00110 -0.00388 -0.00414 -0.00795 0.96874 D40 2.47867 -0.00456 -0.01642 -0.01357 -0.02995 2.44872 D41 -0.82454 -0.00629 -0.01230 -0.00205 -0.01432 -0.83885 D42 0.01030 0.00098 -0.01293 -0.02079 -0.03376 -0.02346 D43 2.99028 -0.00075 -0.00881 -0.00928 -0.01813 2.97215 D44 -0.36768 -0.00146 -0.00085 0.00026 -0.00038 -0.36806 D45 -2.30026 -0.00207 -0.00492 -0.01647 -0.02133 -2.32159 D46 0.69348 -0.00290 0.00123 -0.00410 -0.00288 0.69060 D47 0.00122 -0.00053 -0.00192 -0.00303 -0.00487 -0.00365 D48 -1.93136 -0.00114 -0.00599 -0.01976 -0.02583 -1.95719 D49 1.06237 -0.00197 0.00016 -0.00739 -0.00737 1.05500 D50 -1.04988 0.00216 -0.00005 0.00249 0.00262 -1.04725 D51 -2.98246 0.00154 -0.00411 -0.01424 -0.01833 -3.00079 D52 0.01128 0.00072 0.00203 -0.00187 0.00012 0.01140 D53 1.92393 0.00060 0.00391 0.01575 0.01976 1.94370 D54 -0.00865 -0.00001 -0.00016 -0.00098 -0.00119 -0.00984 D55 2.98508 -0.00084 0.00599 0.01139 0.01726 3.00235 D56 -1.04640 -0.00063 0.00038 0.00612 0.00641 -1.03999 D57 0.84463 0.00534 0.00706 -0.00631 0.00074 0.84537 D58 -2.96954 -0.00068 0.00845 0.00406 0.01248 -2.95705 D59 1.95176 -0.00169 0.00657 0.01758 0.02401 1.97577 D60 -2.44040 0.00428 0.01325 0.00515 0.01835 -2.42205 D61 0.02862 -0.00174 0.01464 0.01552 0.03009 0.05871 Item Value Threshold Converged? Maximum Force 0.003986 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.047318 0.001800 NO RMS Displacement 0.010596 0.001200 NO Predicted change in Energy=-3.985207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.069278 -1.124957 -1.688297 2 1 0 3.150318 -1.312237 -1.780398 3 1 0 1.724991 -0.232482 -2.239881 4 6 0 1.200831 -2.275134 -1.746401 5 1 0 0.250500 -2.139736 -2.292720 6 1 0 1.679270 -3.255160 -1.896082 7 6 0 2.059821 -0.347313 0.154299 8 1 0 2.579415 -1.157024 0.695945 9 1 0 2.654025 0.572640 0.050678 10 6 0 0.650050 -0.205852 0.377524 11 1 0 0.239744 0.812824 0.456085 12 6 0 -0.166915 -1.288167 0.318311 13 1 0 -1.261175 -1.174992 0.356651 14 6 0 0.370293 -2.590093 0.045536 15 1 0 1.252104 -2.907059 0.627520 16 1 0 -0.344563 -3.399630 -0.167927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101001 0.000000 3 H 1.104215 1.846226 0.000000 4 C 1.442388 2.174587 2.165801 0.000000 5 H 2.168654 3.058786 2.411335 1.104503 0.000000 6 H 2.175556 2.439736 3.042511 1.100800 1.855499 7 C 1.999995 2.421428 2.420205 2.840250 3.531901 8 H 2.438417 2.546035 3.194353 3.019225 3.914293 9 H 2.499560 2.674305 2.599613 3.667572 4.315719 10 C 2.669565 3.483110 2.829666 3.016014 3.321106 11 H 3.420608 4.241365 3.250669 3.912814 4.034062 12 C 3.008932 3.925454 3.352331 2.666058 2.777928 13 H 3.908482 4.903783 4.067860 3.419739 3.199228 14 C 2.835375 3.563074 3.551995 2.000008 2.384243 15 H 3.034249 3.456117 3.949554 2.457124 3.181163 16 H 3.648601 4.378523 4.313568 2.478772 2.540901 6 7 8 9 10 6 H 0.000000 7 C 3.578332 0.000000 8 H 3.454134 1.104079 0.000000 9 H 4.403644 1.100059 1.847613 0.000000 10 C 3.940413 1.434327 2.174528 2.174579 0.000000 11 H 4.914613 2.179374 3.067881 2.459836 1.101010 12 C 3.490129 2.422903 2.775272 3.389975 1.357329 13 H 4.248309 3.428559 3.855591 4.298445 2.143000 14 C 2.434260 2.810053 2.712368 3.901069 2.423444 15 H 2.583063 2.725554 2.197513 3.795581 2.778756 16 H 2.665200 3.898914 3.784865 4.981792 3.389246 11 12 13 14 15 11 H 0.000000 12 C 2.144416 0.000000 13 H 2.492801 1.100766 0.000000 14 C 3.430078 1.434576 2.181970 0.000000 15 H 3.858989 2.174864 3.064311 1.103070 0.000000 16 H 4.298322 2.173997 2.462596 1.100879 1.850596 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 -1.390428 -0.743473 -0.240222 2 1 0 -2.071831 -1.253692 0.458040 3 1 0 -1.329967 -1.224478 -1.232326 4 6 0 -1.416248 0.698684 -0.240006 5 1 0 -1.321319 1.186833 -1.226223 6 1 0 -2.127223 1.185382 0.445122 7 6 0 0.344620 -1.401265 0.506035 8 1 0 0.218412 -1.092621 1.558557 9 1 0 0.297465 -2.489432 0.351765 10 6 0 1.277279 -0.657316 -0.290195 11 1 0 1.912122 -1.214363 -0.996520 12 6 0 1.249290 0.699722 -0.292640 13 1 0 1.868277 1.278052 -0.995544 14 6 0 0.295890 1.408360 0.511642 15 1 0 0.197821 1.104776 1.567569 16 1 0 0.193829 2.491272 0.341878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3891480 3.9452028 2.4922393 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1799264178 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.978813796122E-01 A.U. after 12 cycles Convg = 0.4773D-08 -V/T = 1.0046 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 -0.000581747 0.020004422 0.047929281 2 1 0.000566275 -0.000270068 0.000681062 3 1 0.000863101 -0.000317402 0.001085604 4 6 -0.022657118 -0.006026354 0.049497759 5 1 0.002053646 -0.001216624 -0.001452077 6 1 -0.000381139 -0.000232825 0.000859616 7 6 -0.001476976 -0.021282221 -0.047906300 8 1 0.000020935 0.000387255 -0.001738458 9 1 -0.000176872 -0.000222332 -0.001183900 10 6 0.000757963 0.000668978 -0.001929278 11 1 -0.000489244 -0.000561180 0.001743464 12 6 0.000008311 -0.000769300 0.000385500 13 1 0.000174805 0.000230867 0.001199273 14 6 0.020736055 0.009423182 -0.047177981 15 1 0.000246505 -0.000026089 -0.002281838 16 1 0.000335500 0.000209690 0.000288272 ------------------------------------------------------------------- Cartesian Forces: Max 0.049497759 RMS 0.015291938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023709102 RMS 0.004152010 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -5.54D-04 DEPred=-3.99D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 1.77D-01 DXNew= 4.0363D+00 5.3171D-01 Trust test= 1.39D+00 RLast= 1.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00998 0.02228 0.02840 0.03174 0.03239 Eigenvalues --- 0.03693 0.04572 0.04728 0.05184 0.05536 Eigenvalues --- 0.06109 0.06434 0.06686 0.07243 0.07546 Eigenvalues --- 0.08520 0.09136 0.09599 0.09802 0.11210 Eigenvalues --- 0.11923 0.12117 0.12463 0.13008 0.13821 Eigenvalues --- 0.16501 0.25727 0.27196 0.27744 0.28761 Eigenvalues --- 0.32121 0.33126 0.33298 0.33894 0.33995 Eigenvalues --- 0.34935 0.42827 0.43629 0.50942 0.71968 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.66676106D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70755 -0.70755 Iteration 1 RMS(Cart)= 0.01271725 RMS(Int)= 0.00020344 Iteration 2 RMS(Cart)= 0.00013681 RMS(Int)= 0.00014929 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014929 Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00001103 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001206 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08059 0.00412 0.00032 0.00089 0.00123 2.08182 R2 2.08666 0.00308 0.00130 -0.00172 -0.00033 2.08633 R3 2.72572 0.00264 -0.00219 -0.00260 -0.00467 2.72105 R4 3.77944 -0.01896 0.00000 0.00000 -0.00001 3.77944 R5 4.60794 -0.01018 0.01262 -0.01695 -0.00428 4.60366 R6 5.04475 -0.00814 0.00580 0.00969 0.01544 5.06019 R7 4.57584 -0.00867 0.00441 -0.00003 0.00438 4.58022 R8 4.57353 -0.00821 0.01460 -0.01444 0.00026 4.57378 R9 5.34729 -0.00080 0.03630 0.00564 0.04186 5.38916 R10 2.08721 0.00403 0.00590 -0.00401 0.00217 2.08938 R11 2.08021 -0.00008 0.00412 -0.00036 0.00376 2.08396 R12 3.77947 -0.02371 0.00000 0.00000 0.00000 3.77947 R13 4.64329 -0.01145 -0.00479 -0.02986 -0.03454 4.60876 R14 5.24952 -0.00465 0.04010 0.02105 0.06104 5.31056 R15 4.50557 -0.01075 0.03333 -0.00050 0.03269 4.53826 R16 2.08641 0.00228 0.00186 -0.00277 -0.00085 2.08556 R17 2.07881 -0.00017 0.00102 -0.00123 -0.00021 2.07860 R18 2.71049 -0.00029 0.00331 -0.00383 -0.00053 2.70996 R19 2.08061 -0.00021 0.00096 -0.00054 0.00042 2.08102 R20 2.56498 -0.00427 -0.00484 0.00666 0.00171 2.56669 R21 2.08015 -0.00011 0.00048 -0.00003 0.00046 2.08060 R22 2.71096 0.00139 0.00136 -0.00336 -0.00206 2.70889 R23 2.08450 0.00314 0.00318 -0.00374 -0.00058 2.08392 R24 2.08036 -0.00043 0.00162 -0.00165 -0.00003 2.08033 A1 1.98432 -0.00025 -0.01247 0.00002 -0.01246 1.97185 A2 2.03999 -0.00245 0.00070 0.00068 0.00132 2.04131 A3 1.44460 0.00184 0.00075 -0.00466 -0.00387 1.44074 A4 2.27220 0.00387 0.00190 -0.00355 -0.00174 2.27046 A5 2.02267 -0.00082 0.00605 0.00569 0.01179 2.03446 A6 2.17036 0.00539 0.00511 -0.00698 -0.00214 2.16822 A7 1.92231 -0.00214 -0.00338 -0.00133 -0.00471 1.91760 A8 1.72629 -0.00268 0.00056 0.00145 0.00201 1.72829 A9 1.55642 -0.00174 -0.00584 -0.00211 -0.00787 1.54855 A10 0.87513 0.00178 -0.00133 -0.00039 -0.00172 0.87341 A11 2.02664 -0.00161 0.00399 0.00422 0.00746 2.03410 A12 2.04173 -0.00049 -0.00771 0.00107 -0.00671 2.03501 A13 1.91719 0.00030 0.00680 0.00483 0.01140 1.92860 A14 1.72500 -0.00158 0.00747 0.00438 0.01160 1.73660 A15 1.99967 -0.00039 -0.01272 -0.00523 -0.01798 1.98169 A16 2.12629 0.00630 0.01730 0.00381 0.02048 2.14677 A17 1.73363 -0.00108 0.00069 -0.00672 -0.00586 1.72777 A18 1.46393 -0.00121 -0.00415 -0.01021 -0.01416 1.44977 A19 1.26815 -0.00391 -0.02066 -0.00530 -0.02573 1.24243 A20 1.80887 -0.00126 -0.01059 -0.00533 -0.01594 1.79293 A21 0.78245 0.00288 -0.00474 0.00115 -0.00361 0.77884 A22 1.45834 0.00143 0.00426 -0.01182 -0.00750 1.45084 A23 1.58553 -0.00139 -0.00621 -0.00257 -0.00872 1.57681 A24 2.22218 0.00573 0.00086 0.00602 0.00680 2.22899 A25 2.19594 0.00453 0.00340 -0.00835 -0.00526 2.19068 A26 1.51263 -0.00205 -0.01524 -0.00894 -0.02409 1.48854 A27 1.98812 -0.00076 0.00219 0.00210 0.00428 1.99240 A28 2.04714 -0.00114 -0.00250 0.00265 0.00014 2.04728 A29 2.05228 -0.00200 0.00157 0.00035 0.00191 2.05419 A30 2.17959 0.00098 0.01153 0.01029 0.02182 2.20141 A31 1.58249 0.00030 0.00190 0.00163 0.00346 1.58595 A32 1.78879 0.00045 0.01321 0.01087 0.02416 1.81296 A33 1.75259 0.00008 0.00377 0.00437 0.00798 1.76057 A34 2.05854 0.00232 0.00328 0.00091 0.00428 2.06283 A35 2.10152 -0.00302 0.00236 0.00114 0.00339 2.10490 A36 2.11363 0.00042 -0.00406 -0.00074 -0.00508 2.10855 A37 1.76705 0.00115 -0.00191 -0.00413 -0.00604 1.76101 A38 1.78608 -0.00018 0.01371 0.01334 0.02717 1.81325 A39 2.11161 0.00005 -0.00211 -0.00100 -0.00317 2.10843 A40 2.10198 -0.00330 0.00298 0.00181 0.00468 2.10666 A41 2.06257 0.00308 0.00065 -0.00051 0.00011 2.06268 A42 1.75478 0.00360 -0.00307 0.00510 0.00210 1.75688 A43 1.78414 -0.00124 -0.00024 0.00427 0.00385 1.78799 A44 2.22922 0.00691 -0.00888 -0.01848 -0.02754 2.20168 A45 1.48681 -0.00207 -0.00612 0.00235 -0.00357 1.48324 A46 2.04859 -0.00305 0.00709 0.00305 0.00995 2.05854 A47 2.04999 -0.00174 -0.00534 0.00202 -0.00336 2.04663 A48 1.99336 0.00025 0.00303 -0.00069 0.00242 1.99578 D1 -2.46660 0.00576 0.02382 0.00299 0.02694 -2.43966 D2 -0.01802 0.00216 -0.00458 0.00100 -0.00357 -0.02159 D3 1.93953 0.00071 -0.00351 -0.00353 -0.00716 1.93237 D4 1.51078 -0.00006 -0.00647 -0.00819 -0.01470 1.49607 D5 -0.05250 0.00108 0.01122 0.01135 0.02269 -0.02981 D6 2.39608 -0.00252 -0.01718 0.00937 -0.00783 2.38825 D7 -1.92956 -0.00398 -0.01610 0.00483 -0.01141 -1.94097 D8 -2.35831 -0.00474 -0.01907 0.00018 -0.01896 -2.37727 D9 1.87486 0.00429 0.02257 0.00389 0.02666 1.90152 D10 -1.95974 0.00069 -0.00583 0.00191 -0.00386 -1.96360 D11 -0.00220 -0.00077 -0.00475 -0.00262 -0.00744 -0.00963 D12 -0.43095 -0.00153 -0.00772 -0.00728 -0.01499 -0.44593 D13 2.30920 0.00533 0.02261 0.00743 0.03014 2.33933 D14 -1.52541 0.00173 -0.00579 0.00545 -0.00038 -1.52578 D15 0.43214 0.00027 -0.00471 0.00092 -0.00396 0.42818 D16 0.00339 -0.00049 -0.00768 -0.00374 -0.01151 -0.00812 D17 1.44736 0.00347 0.02531 0.00851 0.03398 1.48134 D18 -2.38724 -0.00013 -0.00310 0.00653 0.00347 -2.38378 D19 -0.42970 -0.00158 -0.00202 0.00200 -0.00012 -0.42981 D20 -0.85845 -0.00235 -0.00498 -0.00266 -0.00766 -0.86611 D21 -3.03388 -0.00030 0.00895 0.00630 0.01521 -3.01867 D22 1.82934 0.00101 0.00311 -0.00029 0.00270 1.83203 D23 -2.19129 0.00244 0.00603 0.00629 0.01238 -2.17891 D24 -2.26456 -0.00203 -0.00077 -0.00356 -0.00444 -2.26900 D25 -0.00200 -0.00060 0.00215 0.00302 0.00525 0.00324 D26 2.23239 0.00037 -0.00675 -0.00736 -0.01422 2.21817 D27 -1.78823 0.00179 -0.00383 -0.00078 -0.00453 -1.79277 D28 -1.96772 -0.00262 0.01451 0.00540 0.01984 -1.94788 D29 -1.50000 -0.00186 -0.01611 -0.00767 -0.02404 -1.52403 D30 2.31802 0.00168 0.00991 -0.00810 0.00150 2.31952 D31 0.60093 0.00003 0.01419 0.00670 0.02153 0.62246 D32 0.90940 0.00245 0.00002 -0.00496 -0.00480 0.90460 D33 3.02725 0.00145 -0.00699 0.00059 -0.00631 3.02095 D34 3.06033 0.00143 -0.00551 -0.00526 -0.01078 3.04955 D35 -1.10501 0.00043 -0.01252 0.00029 -0.01229 -1.11730 D36 1.14866 0.00183 -0.00005 -0.00187 -0.00192 1.14673 D37 -2.94404 0.00229 0.00229 0.00068 0.00307 -2.94096 D38 -2.02687 0.00058 -0.01668 -0.01706 -0.03380 -2.06067 D39 0.96874 -0.00150 -0.00562 -0.00713 -0.01278 0.95596 D40 2.44872 -0.00454 -0.02119 -0.00669 -0.02791 2.42081 D41 -0.83885 -0.00662 -0.01013 0.00325 -0.00689 -0.84574 D42 -0.02346 0.00156 -0.02389 -0.01511 -0.03906 -0.06253 D43 2.97215 -0.00051 -0.01283 -0.00517 -0.01804 2.95411 D44 -0.36806 -0.00119 -0.00027 0.00071 0.00058 -0.36748 D45 -2.32159 -0.00182 -0.01510 -0.01254 -0.02761 -2.34920 D46 0.69060 -0.00312 -0.00204 -0.00975 -0.01186 0.67873 D47 -0.00365 -0.00024 -0.00345 -0.00139 -0.00477 -0.00842 D48 -1.95719 -0.00087 -0.01827 -0.01464 -0.03295 -1.99014 D49 1.05500 -0.00216 -0.00522 -0.01184 -0.01721 1.03779 D50 -1.04725 0.00256 0.00186 0.00459 0.00656 -1.04069 D51 -3.00079 0.00193 -0.01297 -0.00866 -0.02162 -3.02241 D52 0.01140 0.00064 0.00009 -0.00587 -0.00587 0.00552 D53 1.94370 0.00057 0.01398 0.01499 0.02896 1.97265 D54 -0.00984 -0.00006 -0.00084 0.00174 0.00077 -0.00907 D55 3.00235 -0.00136 0.01221 0.00454 0.01652 3.01886 D56 -1.03999 -0.00062 0.00453 0.01233 0.01674 -1.02325 D57 0.84537 0.00608 0.00052 -0.00306 -0.00256 0.84281 D58 -2.95705 -0.00070 0.00883 0.00331 0.01216 -2.94489 D59 1.97577 -0.00208 0.01699 0.01501 0.03183 2.00760 D60 -2.42205 0.00462 0.01298 -0.00038 0.01252 -2.40953 D61 0.05871 -0.00216 0.02129 0.00598 0.02725 0.08596 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.064294 0.001800 NO RMS Displacement 0.012708 0.001200 NO Predicted change in Energy=-2.805105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075409 -1.127404 -1.689123 2 1 0 3.156576 -1.320774 -1.774711 3 1 0 1.751908 -0.232714 -2.249287 4 6 0 1.201644 -2.270716 -1.741373 5 1 0 0.263682 -2.150014 -2.314196 6 1 0 1.681916 -3.253046 -1.884568 7 6 0 2.056035 -0.340489 0.149451 8 1 0 2.583150 -1.143101 0.693476 9 1 0 2.644367 0.580528 0.025056 10 6 0 0.647053 -0.205368 0.379672 11 1 0 0.231413 0.809376 0.480898 12 6 0 -0.169466 -1.289430 0.325723 13 1 0 -1.262657 -1.175704 0.390674 14 6 0 0.360226 -2.591426 0.044458 15 1 0 1.248544 -2.920909 0.608740 16 1 0 -0.361814 -3.393182 -0.174049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101652 0.000000 3 H 1.104041 1.839072 0.000000 4 C 1.439916 2.173766 2.171225 0.000000 5 H 2.172280 3.057371 2.427976 1.105652 0.000000 6 H 2.170573 2.433180 3.043078 1.102787 1.847335 7 C 1.999992 2.423747 2.420341 2.833897 3.543510 8 H 2.436150 2.540144 3.190552 3.018040 3.929363 9 H 2.485790 2.667671 2.574972 3.651207 4.312264 10 C 2.677735 3.490444 2.851820 3.011987 3.344480 11 H 3.443898 4.264022 3.294202 3.920051 4.070821 12 C 3.020815 3.933873 3.382159 2.667536 2.810230 13 H 3.933265 4.923368 4.116579 3.437652 3.255044 14 C 2.844384 3.569804 3.572333 2.000008 2.401544 15 H 3.029941 3.447007 3.955766 2.438849 3.179275 16 H 3.656399 4.385893 4.331626 2.482103 2.552829 6 7 8 9 10 6 H 0.000000 7 C 3.572140 0.000000 8 H 3.451145 1.103630 0.000000 9 H 4.389677 1.099946 1.849711 0.000000 10 C 3.935234 1.434046 2.174003 2.175465 0.000000 11 H 4.919620 2.182038 3.063987 2.466274 1.101230 12 C 3.488379 2.425782 2.780926 3.391873 1.358236 13 H 4.261758 3.430669 3.857847 4.299170 2.142117 14 C 2.430174 2.820196 2.731347 3.908832 2.426502 15 H 2.552393 2.742546 2.224625 3.814324 2.790776 16 H 2.668772 3.907631 3.806347 4.986696 3.389185 11 12 13 14 15 11 H 0.000000 12 C 2.142375 0.000000 13 H 2.486148 1.101008 0.000000 14 C 3.431112 1.433484 2.181257 0.000000 15 H 3.868582 2.180041 3.065848 1.102761 0.000000 16 H 4.294458 2.170839 2.459194 1.100863 1.851771 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 1.433700 0.671015 -0.236403 2 1 0 2.139173 1.138987 0.468541 3 1 0 1.414212 1.169443 -1.221338 4 6 0 1.373654 -0.767640 -0.241397 5 1 0 1.283487 -1.254997 -1.229739 6 1 0 2.055672 -1.292673 0.448044 7 6 0 -0.268030 1.419858 0.500698 8 1 0 -0.156698 1.113609 1.555125 9 1 0 -0.150886 2.500303 0.331003 10 6 0 -1.243045 0.723287 -0.287098 11 1 0 -1.868067 1.309439 -0.978822 12 6 0 -1.290145 -0.634132 -0.287224 13 1 0 -1.960436 -1.174986 -0.973085 14 6 0 -0.371542 -1.398436 0.504538 15 1 0 -0.234496 -1.109650 1.559954 16 1 0 -0.329501 -2.483184 0.321635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3879500 3.9382815 2.4799904 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0975203345 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.975091175374E-01 A.U. after 15 cycles Convg = 0.5302D-08 -V/T = 1.0046 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 0.000169378 0.022189113 0.048723682 2 1 0.000413123 -0.000720427 0.001168717 3 1 -0.000322009 -0.000615237 0.001046849 4 6 -0.023710347 -0.009953746 0.045869558 5 1 0.002083145 -0.000133670 0.000334611 6 1 -0.000408822 0.000189538 0.001374202 7 6 -0.001241674 -0.021487195 -0.049439501 8 1 0.000024573 0.000277412 -0.001505070 9 1 -0.000179991 0.000038939 -0.000149578 10 6 -0.000205719 -0.000575250 -0.000643725 11 1 -0.000036259 -0.000483420 0.000923276 12 6 0.000998345 0.000790085 0.001712777 13 1 0.000214721 0.000180669 0.000528367 14 6 0.021873627 0.009928437 -0.049097573 15 1 -0.000210460 0.000396278 -0.001152464 16 1 0.000538369 -0.000021527 0.000305874 ------------------------------------------------------------------- Cartesian Forces: Max 0.049439501 RMS 0.015510788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024253854 RMS 0.004207462 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -3.72D-04 DEPred=-2.81D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 4.0363D+00 5.4132D-01 Trust test= 1.33D+00 RLast= 1.80D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00791 0.02211 0.02572 0.03128 0.03180 Eigenvalues --- 0.03471 0.04507 0.04750 0.05245 0.05511 Eigenvalues --- 0.06151 0.06409 0.06675 0.07213 0.07771 Eigenvalues --- 0.08640 0.09070 0.09668 0.09918 0.11249 Eigenvalues --- 0.12093 0.12212 0.12870 0.12917 0.13961 Eigenvalues --- 0.16534 0.25725 0.27170 0.27714 0.28813 Eigenvalues --- 0.32263 0.33128 0.33300 0.33928 0.34020 Eigenvalues --- 0.35203 0.43171 0.43840 0.51827 0.71218 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.31878870D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.67631 -0.85018 0.17386 Iteration 1 RMS(Cart)= 0.01090862 RMS(Int)= 0.00010517 Iteration 2 RMS(Cart)= 0.00008644 RMS(Int)= 0.00006586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006586 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000941 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001023 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08182 0.00410 0.00075 0.00015 0.00090 2.08272 R2 2.08633 0.00306 -0.00054 -0.00116 -0.00171 2.08462 R3 2.72105 0.00377 -0.00262 0.00105 -0.00152 2.71952 R4 3.77944 -0.01898 0.00000 0.00000 0.00000 3.77944 R5 4.60366 -0.01005 -0.00600 -0.00523 -0.01122 4.59243 R6 5.06019 -0.00820 0.00902 0.01485 0.02382 5.08401 R7 4.58022 -0.00877 0.00188 -0.00077 0.00114 4.58136 R8 4.57378 -0.00796 -0.00341 -0.00254 -0.00585 4.56793 R9 5.38916 -0.00105 0.01939 0.01454 0.03391 5.42307 R10 2.08938 0.00365 0.00002 -0.00141 -0.00138 2.08800 R11 2.08396 -0.00053 0.00153 0.00015 0.00167 2.08564 R12 3.77947 -0.02425 0.00000 0.00000 0.00000 3.77947 R13 4.60876 -0.01099 -0.02218 -0.00799 -0.03023 4.57852 R14 5.31056 -0.00450 0.03143 0.02839 0.05968 5.37024 R15 4.53826 -0.01120 0.01392 0.00459 0.01854 4.55680 R16 2.08556 0.00239 -0.00103 -0.00039 -0.00139 2.08417 R17 2.07860 -0.00005 -0.00040 0.00098 0.00058 2.07918 R18 2.70996 -0.00043 -0.00117 0.00101 -0.00014 2.70982 R19 2.08102 -0.00035 0.00005 -0.00036 -0.00031 2.08071 R20 2.56669 -0.00568 0.00235 -0.00588 -0.00357 2.56312 R21 2.08060 -0.00016 0.00019 -0.00013 0.00006 2.08066 R22 2.70889 0.00178 -0.00173 0.00087 -0.00082 2.70808 R23 2.08392 0.00291 -0.00118 0.00111 0.00000 2.08392 R24 2.08033 -0.00040 -0.00042 0.00041 -0.00001 2.08032 A1 1.97185 0.00039 -0.00536 0.00511 -0.00026 1.97159 A2 2.04131 -0.00261 0.00072 -0.00184 -0.00117 2.04014 A3 1.44074 0.00177 -0.00280 -0.00372 -0.00648 1.43426 A4 2.27046 0.00375 -0.00164 -0.00340 -0.00512 2.26534 A5 2.03446 -0.00140 0.00649 -0.00181 0.00474 2.03920 A6 2.16822 0.00562 -0.00271 -0.00071 -0.00350 2.16472 A7 1.91760 -0.00199 -0.00236 0.00006 -0.00234 1.91526 A8 1.72829 -0.00258 0.00122 0.00196 0.00315 1.73144 A9 1.54855 -0.00158 -0.00389 0.00017 -0.00367 1.54488 A10 0.87341 0.00172 -0.00083 -0.00115 -0.00201 0.87141 A11 2.03410 -0.00221 0.00406 -0.00057 0.00336 2.03746 A12 2.03501 -0.00022 -0.00265 0.00085 -0.00174 2.03327 A13 1.92860 -0.00035 0.00604 -0.00247 0.00344 1.93203 A14 1.73660 -0.00220 0.00601 -0.00209 0.00381 1.74041 A15 1.98169 0.00016 -0.00903 0.00194 -0.00703 1.97466 A16 2.14677 0.00652 0.00960 0.00441 0.01381 2.16058 A17 1.72777 -0.00097 -0.00414 -0.00355 -0.00767 1.72010 A18 1.44977 -0.00099 -0.00856 -0.00575 -0.01425 1.43552 A19 1.24243 -0.00367 -0.01232 -0.00328 -0.01561 1.22682 A20 1.79293 -0.00091 -0.00818 -0.00231 -0.01050 1.78243 A21 0.77884 0.00302 -0.00128 0.00149 0.00019 0.77903 A22 1.45084 0.00144 -0.00612 -0.00568 -0.01177 1.43907 A23 1.57681 -0.00096 -0.00437 0.00022 -0.00408 1.57273 A24 2.22899 0.00578 0.00439 0.00690 0.01121 2.24020 A25 2.19068 0.00458 -0.00439 -0.00318 -0.00773 2.18295 A26 1.48854 -0.00154 -0.01254 -0.00261 -0.01518 1.47336 A27 1.99240 -0.00070 0.00236 -0.00011 0.00220 1.99460 A28 2.04728 -0.00131 0.00071 0.00025 0.00094 2.04822 A29 2.05419 -0.00212 0.00091 -0.00147 -0.00052 2.05366 A30 2.20141 0.00066 0.01192 0.00568 0.01758 2.21899 A31 1.58595 0.00035 0.00187 0.00147 0.00328 1.58924 A32 1.81296 0.00020 0.01309 0.00734 0.02040 1.83336 A33 1.76057 -0.00010 0.00447 0.00077 0.00519 1.76575 A34 2.06283 0.00208 0.00209 0.00076 0.00303 2.06586 A35 2.10490 -0.00292 0.00171 -0.00018 0.00141 2.10632 A36 2.10855 0.00058 -0.00244 -0.00019 -0.00287 2.10569 A37 1.76101 0.00138 -0.00362 -0.00205 -0.00559 1.75542 A38 1.81325 -0.00038 0.01500 0.00772 0.02267 1.83592 A39 2.10843 -0.00007 -0.00163 -0.00048 -0.00210 2.10634 A40 2.10666 -0.00329 0.00243 -0.00091 0.00139 2.10805 A41 2.06268 0.00320 -0.00009 0.00122 0.00123 2.06391 A42 1.75688 0.00395 0.00217 0.00932 0.01150 1.76838 A43 1.78799 -0.00166 0.00266 -0.00079 0.00183 1.78982 A44 2.20168 0.00747 -0.01644 -0.00636 -0.02283 2.17885 A45 1.48324 -0.00216 -0.00091 0.00040 -0.00048 1.48276 A46 2.05854 -0.00349 0.00499 -0.00248 0.00245 2.06099 A47 2.04663 -0.00154 -0.00096 0.00159 0.00059 2.04722 A48 1.99578 0.00024 0.00089 -0.00145 -0.00054 1.99524 D1 -2.43966 0.00527 0.01237 -0.00016 0.01226 -2.42740 D2 -0.02159 0.00232 -0.00129 0.00357 0.00226 -0.01933 D3 1.93237 0.00071 -0.00398 -0.00213 -0.00617 1.92620 D4 1.49607 0.00009 -0.00835 -0.00381 -0.01217 1.48391 D5 -0.02981 0.00066 0.01258 0.00387 0.01653 -0.01328 D6 2.38825 -0.00229 -0.00107 0.00760 0.00654 2.39479 D7 -1.94097 -0.00389 -0.00376 0.00190 -0.00189 -1.94287 D8 -2.37727 -0.00452 -0.00814 0.00021 -0.00790 -2.38516 D9 1.90152 0.00383 0.01248 0.00150 0.01408 1.91561 D10 -1.96360 0.00089 -0.00118 0.00523 0.00409 -1.95951 D11 -0.00963 -0.00072 -0.00386 -0.00047 -0.00434 -0.01398 D12 -0.44593 -0.00135 -0.00824 -0.00215 -0.01034 -0.45627 D13 2.33933 0.00488 0.01483 0.00330 0.01815 2.35748 D14 -1.52578 0.00194 0.00117 0.00703 0.00816 -1.51763 D15 0.42818 0.00033 -0.00152 0.00133 -0.00027 0.42790 D16 -0.00812 -0.00030 -0.00590 -0.00036 -0.00628 -0.01439 D17 1.48134 0.00305 0.01676 0.00476 0.02160 1.50295 D18 -2.38378 0.00011 0.00310 0.00849 0.01161 -2.37217 D19 -0.42981 -0.00150 0.00042 0.00279 0.00318 -0.42663 D20 -0.86611 -0.00212 -0.00396 0.00111 -0.00282 -0.86893 D21 -3.01867 -0.00028 0.00809 0.00376 0.01188 -3.00679 D22 1.83203 0.00098 0.00106 0.00134 0.00223 1.83427 D23 -2.17891 0.00255 0.00689 0.00611 0.01301 -2.16590 D24 -2.26900 -0.00222 -0.00281 -0.00302 -0.00593 -2.27494 D25 0.00324 -0.00066 0.00302 0.00175 0.00484 0.00808 D26 2.21817 0.00019 -0.00796 -0.00571 -0.01374 2.20444 D27 -1.79277 0.00175 -0.00213 -0.00094 -0.00296 -1.79573 D28 -1.94788 -0.00316 0.00986 -0.00174 0.00806 -1.93981 D29 -1.52403 -0.00108 -0.01230 -0.00129 -0.01367 -1.53770 D30 2.31952 0.00189 -0.00142 -0.00451 -0.00596 2.31356 D31 0.62246 -0.00033 0.01107 -0.00070 0.01055 0.63301 D32 0.90460 0.00231 -0.00325 -0.00360 -0.00685 0.89775 D33 3.02095 0.00153 -0.00255 0.00132 -0.00120 3.01975 D34 3.04955 0.00138 -0.00594 -0.00562 -0.01159 3.03796 D35 -1.11730 0.00059 -0.00523 -0.00071 -0.00593 -1.12323 D36 1.14673 0.00236 -0.00129 0.00186 0.00054 1.14728 D37 -2.94096 0.00273 0.00152 0.00362 0.00522 -2.93575 D38 -2.06067 0.00059 -0.01876 -0.01042 -0.02929 -2.08996 D39 0.95596 -0.00173 -0.00726 -0.00693 -0.01433 0.94164 D40 2.42081 -0.00443 -0.01367 -0.00732 -0.02100 2.39981 D41 -0.84574 -0.00674 -0.00217 -0.00383 -0.00604 -0.85178 D42 -0.06253 0.00213 -0.02055 -0.00526 -0.02581 -0.08834 D43 2.95411 -0.00018 -0.00905 -0.00177 -0.01085 2.94326 D44 -0.36748 -0.00113 0.00046 0.00088 0.00134 -0.36613 D45 -2.34920 -0.00163 -0.01496 -0.00708 -0.02203 -2.37123 D46 0.67873 -0.00310 -0.00752 -0.00874 -0.01631 0.66243 D47 -0.00842 -0.00007 -0.00238 -0.00025 -0.00264 -0.01107 D48 -1.99014 -0.00057 -0.01780 -0.00821 -0.02602 -2.01616 D49 1.03779 -0.00204 -0.01036 -0.00987 -0.02029 1.01750 D50 -1.04069 0.00266 0.00398 0.00579 0.00977 -1.03092 D51 -3.02241 0.00216 -0.01143 -0.00217 -0.01360 -3.03601 D52 0.00552 0.00069 -0.00399 -0.00383 -0.00788 -0.00236 D53 1.97265 0.00038 0.01615 0.00944 0.02551 1.99816 D54 -0.00907 -0.00012 0.00073 0.00148 0.00214 -0.00693 D55 3.01886 -0.00159 0.00817 -0.00018 0.00786 3.02672 D56 -1.02325 -0.00098 0.01021 0.00667 0.01689 -1.00636 D57 0.84281 0.00654 -0.00186 0.00540 0.00359 0.84640 D58 -2.94489 -0.00085 0.00606 0.00123 0.00731 -2.93758 D59 2.00760 -0.00260 0.01735 0.00495 0.02226 2.02986 D60 -2.40953 0.00492 0.00528 0.00368 0.00896 -2.40057 D61 0.08596 -0.00247 0.01320 -0.00049 0.01268 0.09864 Item Value Threshold Converged? Maximum Force 0.001912 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.058283 0.001800 NO RMS Displacement 0.010907 0.001200 NO Predicted change in Energy=-1.365282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081889 -1.130975 -1.691165 2 1 0 3.163184 -1.330441 -1.766702 3 1 0 1.768960 -0.235822 -2.254796 4 6 0 1.204621 -2.270626 -1.742489 5 1 0 0.277208 -2.157901 -2.332448 6 1 0 1.684479 -3.255942 -1.872795 7 6 0 2.050175 -0.336367 0.143929 8 1 0 2.584570 -1.134129 0.686487 9 1 0 2.633493 0.586334 0.006360 10 6 0 0.642680 -0.204646 0.384534 11 1 0 0.225021 0.806970 0.505096 12 6 0 -0.172256 -1.287756 0.335270 13 1 0 -1.263988 -1.173866 0.421516 14 6 0 0.352867 -2.587812 0.039066 15 1 0 1.246784 -2.924568 0.590060 16 1 0 -0.371703 -3.386826 -0.181081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102131 0.000000 3 H 1.103133 1.838555 0.000000 4 C 1.439110 2.172672 2.172870 0.000000 5 H 2.173176 3.055096 2.434285 1.104922 0.000000 6 H 2.169427 2.430099 3.045356 1.103672 1.843201 7 C 1.999994 2.424351 2.417245 2.831058 3.548780 8 H 2.430211 2.528135 3.181717 3.015926 3.935225 9 H 2.476894 2.664272 2.556596 3.641753 4.307310 10 C 2.690340 3.499738 2.869763 3.017992 3.366120 11 H 3.468018 4.285136 3.329890 3.934826 4.104247 12 C 3.035158 3.942748 3.403428 2.679348 2.841810 13 H 3.957291 4.940917 4.152270 3.461189 3.305741 14 C 2.847032 3.569266 3.577566 2.000008 2.411353 15 H 3.019663 3.430475 3.949080 2.422851 3.173155 16 H 3.659143 4.386152 4.337229 2.483686 2.561195 6 7 8 9 10 6 H 0.000000 7 C 3.567188 0.000000 8 H 3.444152 1.102893 0.000000 9 H 4.381203 1.100255 1.850665 0.000000 10 C 3.935897 1.433975 2.173949 2.175316 0.000000 11 H 4.928656 2.183770 3.060759 2.469444 1.101065 12 C 3.492388 2.425067 2.783351 3.390076 1.356345 13 H 4.276957 3.429597 3.857873 4.296628 2.139190 14 C 2.423799 2.821499 2.740958 3.908648 2.425452 15 H 2.523300 2.746499 2.237105 3.819699 2.793771 16 H 2.665879 3.908506 3.816656 4.985211 3.387500 11 12 13 14 15 11 H 0.000000 12 C 2.138819 0.000000 13 H 2.479485 1.101040 0.000000 14 C 3.429005 1.433052 2.181681 0.000000 15 H 3.869832 2.181226 3.065508 1.102764 0.000000 16 H 4.291252 2.170828 2.460993 1.100858 1.851443 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 1.449751 0.651248 -0.233836 2 1 0 2.157557 1.104608 0.479022 3 1 0 1.443498 1.156562 -1.214408 4 6 0 1.365312 -0.785355 -0.242703 5 1 0 1.287507 -1.272661 -1.231305 6 1 0 2.031917 -1.322113 0.454161 7 6 0 -0.245754 1.422966 0.493962 8 1 0 -0.132846 1.122668 1.549162 9 1 0 -0.106467 2.499164 0.312423 10 6 0 -1.238686 0.739719 -0.282919 11 1 0 -1.872026 1.332901 -0.960679 12 6 0 -1.308342 -0.614834 -0.280138 13 1 0 -2.003754 -1.143062 -0.950710 14 6 0 -0.390426 -1.394821 0.496191 15 1 0 -0.231209 -1.112273 1.550186 16 1 0 -0.365299 -2.479322 0.308800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4035598 3.9195181 2.4675480 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0432423127 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.972969233268E-01 A.U. after 12 cycles Convg = 0.2223D-08 -V/T = 1.0046 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 -0.000195702 0.022639162 0.049600803 2 1 0.000175414 -0.000598564 0.001220895 3 1 -0.000684630 -0.000433950 0.000501670 4 6 -0.023977266 -0.011204259 0.044987598 5 1 0.001385278 0.000404768 0.000793453 6 1 -0.000306269 0.000450888 0.001318392 7 6 -0.000305125 -0.021024362 -0.050407278 8 1 0.000104911 0.000059041 -0.000968104 9 1 -0.000209330 0.000041022 0.000473237 10 6 0.001117262 0.000714362 0.000122376 11 1 0.000261104 -0.000093931 0.000464514 12 6 -0.000158674 -0.000723753 0.001335434 13 1 0.000049655 -0.000054397 0.000212333 14 6 0.022723785 0.009272859 -0.049629154 15 1 -0.000473098 0.000493138 -0.000287984 16 1 0.000492683 0.000057976 0.000261816 ------------------------------------------------------------------- Cartesian Forces: Max 0.050407278 RMS 0.015652229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024443693 RMS 0.004209149 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.12D-04 DEPred=-1.37D-04 R= 1.55D+00 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.0363D+00 4.2416D-01 Trust test= 1.55D+00 RLast= 1.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00639 0.02127 0.02323 0.03072 0.03138 Eigenvalues --- 0.03360 0.04462 0.04740 0.05180 0.05523 Eigenvalues --- 0.06013 0.06414 0.06646 0.07184 0.07714 Eigenvalues --- 0.08706 0.09167 0.09631 0.09974 0.11312 Eigenvalues --- 0.12060 0.12259 0.12767 0.13230 0.14145 Eigenvalues --- 0.16574 0.25734 0.27162 0.27674 0.28783 Eigenvalues --- 0.31801 0.33124 0.33289 0.33931 0.33996 Eigenvalues --- 0.35214 0.43045 0.43959 0.51765 0.72089 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.13045181D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.19737 -1.25617 -0.39420 0.45300 Iteration 1 RMS(Cart)= 0.01127394 RMS(Int)= 0.00018142 Iteration 2 RMS(Cart)= 0.00009198 RMS(Int)= 0.00015893 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015893 Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000616 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08272 0.00403 0.00081 -0.00041 0.00036 2.08308 R2 2.08462 0.00341 -0.00287 0.00100 -0.00200 2.08262 R3 2.71952 0.00452 -0.00015 0.00097 0.00075 2.72028 R4 3.77944 -0.01888 0.00001 0.00000 0.00002 3.77946 R5 4.59243 -0.00974 -0.02127 0.00046 -0.02088 4.57155 R6 5.08401 -0.00849 0.02390 0.00475 0.02856 5.11257 R7 4.58136 -0.00897 -0.00171 -0.00499 -0.00665 4.57471 R8 4.56793 -0.00769 -0.01637 0.00452 -0.01181 4.55612 R9 5.42307 -0.00132 0.01490 0.01249 0.02743 5.45050 R10 2.08800 0.00419 -0.00556 0.00105 -0.00487 2.08313 R11 2.08564 -0.00069 -0.00085 -0.00041 -0.00127 2.08437 R12 3.77947 -0.02444 0.00000 0.00000 0.00000 3.77947 R13 4.57852 -0.01053 -0.03110 0.00360 -0.02772 4.55081 R14 5.37024 -0.00485 0.04219 0.01783 0.05991 5.43015 R15 4.55680 -0.01124 -0.00106 0.00814 0.00729 4.56408 R16 2.08417 0.00262 -0.00281 0.00108 -0.00174 2.08242 R17 2.07918 -0.00014 0.00006 0.00008 0.00014 2.07932 R18 2.70982 -0.00017 -0.00225 0.00056 -0.00162 2.70820 R19 2.08071 -0.00013 -0.00101 0.00056 -0.00045 2.08026 R20 2.56312 -0.00327 -0.00128 0.00152 0.00031 2.56343 R21 2.08066 -0.00004 -0.00026 0.00013 -0.00013 2.08053 R22 2.70808 0.00215 -0.00173 0.00029 -0.00121 2.70687 R23 2.08392 0.00276 -0.00200 0.00089 -0.00097 2.08296 R24 2.08032 -0.00042 -0.00105 -0.00029 -0.00134 2.07898 A1 1.97159 0.00045 0.00841 0.00080 0.00917 1.98076 A2 2.04014 -0.00271 -0.00193 -0.00066 -0.00258 2.03756 A3 1.43426 0.00172 -0.00801 -0.00365 -0.01165 1.42261 A4 2.26534 0.00369 -0.00725 -0.00385 -0.01112 2.25422 A5 2.03920 -0.00149 0.00110 -0.00148 -0.00038 2.03882 A6 2.16472 0.00567 -0.00734 0.00230 -0.00478 2.15994 A7 1.91526 -0.00163 -0.00036 0.00243 0.00194 1.91719 A8 1.73144 -0.00239 0.00330 0.00265 0.00587 1.73732 A9 1.54488 -0.00129 -0.00019 0.00159 0.00133 1.54621 A10 0.87141 0.00175 -0.00145 -0.00089 -0.00240 0.86901 A11 2.03746 -0.00236 0.00103 -0.00204 -0.00020 2.03726 A12 2.03327 -0.00034 0.00324 -0.00135 0.00196 2.03523 A13 1.93203 -0.00024 -0.00091 -0.00148 -0.00228 1.92976 A14 1.74041 -0.00221 -0.00091 -0.00063 -0.00137 1.73904 A15 1.97466 0.00038 0.00079 0.00299 0.00376 1.97842 A16 2.16058 0.00648 0.00425 0.00398 0.00875 2.16933 A17 1.72010 -0.00097 -0.00928 -0.00178 -0.01122 1.70888 A18 1.43552 -0.00090 -0.01357 -0.00310 -0.01680 1.41872 A19 1.22682 -0.00361 -0.00395 -0.00424 -0.00854 1.21828 A20 1.78243 -0.00054 -0.00485 0.00086 -0.00402 1.77841 A21 0.77903 0.00308 0.00347 0.00038 0.00382 0.78285 A22 1.43907 0.00158 -0.01637 -0.00141 -0.01779 1.42128 A23 1.57273 -0.00065 -0.00040 0.00169 0.00133 1.57405 A24 2.24020 0.00556 0.01247 0.00258 0.01499 2.25519 A25 2.18295 0.00472 -0.01112 -0.00073 -0.01166 2.17129 A26 1.47336 -0.00121 -0.00700 0.00031 -0.00685 1.46651 A27 1.99460 -0.00059 0.00098 0.00022 0.00111 1.99571 A28 2.04822 -0.00155 0.00271 -0.00215 0.00061 2.04883 A29 2.05366 -0.00208 -0.00174 0.00000 -0.00172 2.05195 A30 2.21899 0.00053 0.01238 0.00372 0.01602 2.23501 A31 1.58924 0.00008 0.00251 -0.00055 0.00196 1.59120 A32 1.83336 0.00000 0.01455 0.00480 0.01917 1.85253 A33 1.76575 -0.00036 0.00333 -0.00153 0.00193 1.76769 A34 2.06586 0.00192 0.00128 -0.00203 -0.00050 2.06536 A35 2.10632 -0.00299 -0.00002 0.00117 0.00106 2.10738 A36 2.10569 0.00083 -0.00053 0.00103 0.00047 2.10616 A37 1.75542 0.00134 -0.00511 -0.00069 -0.00567 1.74975 A38 1.83592 -0.00063 0.01676 0.00462 0.02111 1.85703 A39 2.10634 0.00013 -0.00097 0.00102 0.00013 2.10647 A40 2.10805 -0.00338 -0.00051 -0.00015 -0.00077 2.10729 A41 2.06391 0.00310 0.00105 -0.00065 0.00062 2.06453 A42 1.76838 0.00383 0.01561 0.00377 0.01932 1.78770 A43 1.78982 -0.00164 0.00212 -0.00053 0.00163 1.79145 A44 2.17885 0.00797 -0.02004 0.00079 -0.01908 2.15977 A45 1.48276 -0.00219 0.00355 -0.00067 0.00258 1.48534 A46 2.06099 -0.00375 -0.00219 -0.00277 -0.00472 2.05627 A47 2.04722 -0.00156 0.00432 -0.00138 0.00280 2.05002 A48 1.99524 0.00041 -0.00273 0.00097 -0.00186 1.99338 D1 -2.42740 0.00522 -0.00216 0.00156 -0.00071 -2.42811 D2 -0.01933 0.00236 0.00585 0.00227 0.00810 -0.01123 D3 1.92620 0.00077 -0.00472 -0.00181 -0.00650 1.91971 D4 1.48391 0.00023 -0.00956 -0.00171 -0.01122 1.47268 D5 -0.01328 0.00041 0.01127 0.00010 0.01134 -0.00194 D6 2.39479 -0.00244 0.01929 0.00081 0.02015 2.41494 D7 -1.94287 -0.00404 0.00871 -0.00327 0.00556 -1.93731 D8 -2.38516 -0.00458 0.00387 -0.00317 0.00083 -2.38433 D9 1.91561 0.00377 0.00084 0.00381 0.00456 1.92017 D10 -1.95951 0.00091 0.00885 0.00452 0.01337 -1.94614 D11 -0.01398 -0.00069 -0.00172 0.00044 -0.00122 -0.01520 D12 -0.45627 -0.00123 -0.00656 0.00054 -0.00594 -0.46222 D13 2.35748 0.00481 0.00548 0.00445 0.00984 2.36733 D14 -1.51763 0.00195 0.01349 0.00516 0.01865 -1.49898 D15 0.42790 0.00035 0.00292 0.00108 0.00406 0.43196 D16 -0.01439 -0.00018 -0.00192 0.00118 -0.00067 -0.01506 D17 1.50295 0.00290 0.00767 0.00544 0.01304 1.51599 D18 -2.37217 0.00004 0.01568 0.00616 0.02185 -2.35032 D19 -0.42663 -0.00156 0.00511 0.00207 0.00725 -0.41938 D20 -0.86893 -0.00210 0.00026 0.00218 0.00253 -0.86640 D21 -3.00679 -0.00044 0.00760 0.00181 0.00950 -2.99729 D22 1.83427 0.00078 0.00053 -0.00230 -0.00191 1.83236 D23 -2.16590 0.00240 0.01098 0.00113 0.01204 -2.15387 D24 -2.27494 -0.00232 -0.00635 -0.00374 -0.01013 -2.28507 D25 0.00808 -0.00070 0.00411 -0.00031 0.00381 0.01189 D26 2.20444 0.00012 -0.01129 -0.00606 -0.01732 2.18711 D27 -1.79573 0.00174 -0.00083 -0.00263 -0.00338 -1.79911 D28 -1.93981 -0.00314 -0.00080 0.00214 0.00137 -1.93844 D29 -1.53770 -0.00101 -0.00464 -0.00120 -0.00563 -1.54333 D30 2.31356 0.00199 -0.01357 -0.00021 -0.01349 2.30007 D31 0.63301 -0.00038 0.00228 -0.00031 0.00136 0.63437 D32 0.89775 0.00238 -0.00794 -0.00264 -0.01084 0.88690 D33 3.01975 0.00154 0.00341 -0.00289 0.00047 3.02022 D34 3.03796 0.00136 -0.00971 -0.00578 -0.01558 3.02238 D35 -1.12323 0.00052 0.00164 -0.00603 -0.00426 -1.12749 D36 1.14728 0.00240 0.00079 0.00169 0.00250 1.14978 D37 -2.93575 0.00291 0.00460 0.00448 0.00908 -2.92666 D38 -2.08996 0.00051 -0.02240 -0.00917 -0.03176 -2.12172 D39 0.94164 -0.00200 -0.01280 -0.00735 -0.02043 0.92121 D40 2.39981 -0.00430 -0.00994 -0.00695 -0.01686 2.38295 D41 -0.85178 -0.00681 -0.00034 -0.00513 -0.00553 -0.85731 D42 -0.08834 0.00239 -0.01332 -0.00407 -0.01727 -0.10561 D43 2.94326 -0.00011 -0.00372 -0.00224 -0.00595 2.93731 D44 -0.36613 -0.00121 0.00175 0.00084 0.00239 -0.36375 D45 -2.37123 -0.00147 -0.01509 -0.00495 -0.02006 -2.39129 D46 0.66243 -0.00298 -0.01752 -0.00269 -0.02018 0.64225 D47 -0.01107 -0.00006 -0.00068 0.00050 -0.00031 -0.01138 D48 -2.01616 -0.00033 -0.01751 -0.00529 -0.02276 -2.03892 D49 1.01750 -0.00184 -0.01995 -0.00302 -0.02288 0.99462 D50 -1.03092 0.00258 0.01013 0.00425 0.01418 -1.01674 D51 -3.03601 0.00232 -0.00671 -0.00154 -0.00827 -3.04428 D52 -0.00236 0.00081 -0.00914 0.00073 -0.00839 -0.01074 D53 1.99816 0.00008 0.01989 0.00593 0.02571 2.02387 D54 -0.00693 -0.00018 0.00305 0.00014 0.00326 -0.00367 D55 3.02672 -0.00169 0.00062 0.00241 0.00315 3.02987 D56 -1.00636 -0.00103 0.01633 0.00215 0.01875 -0.98762 D57 0.84640 0.00675 0.00411 0.00564 0.00987 0.85627 D58 -2.93758 -0.00083 0.00238 0.00099 0.00330 -2.93429 D59 2.02986 -0.00267 0.01390 0.00446 0.01861 2.04847 D60 -2.40057 0.00511 0.00169 0.00795 0.00974 -2.39083 D61 0.09864 -0.00247 -0.00005 0.00330 0.00316 0.10180 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.056729 0.001800 NO RMS Displacement 0.011270 0.001200 NO Predicted change in Energy=-7.294536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088130 -1.135873 -1.693876 2 1 0 3.169663 -1.340258 -1.754062 3 1 0 1.778090 -0.241290 -2.257944 4 6 0 1.209608 -2.274901 -1.748636 5 1 0 0.292020 -2.164830 -2.349535 6 1 0 1.687791 -3.262864 -1.857657 7 6 0 2.043688 -0.331447 0.136679 8 1 0 2.585661 -1.126667 0.673551 9 1 0 2.621835 0.593513 -0.007948 10 6 0 0.639334 -0.202770 0.391738 11 1 0 0.224084 0.807075 0.531743 12 6 0 -0.175887 -1.286024 0.345986 13 1 0 -1.266023 -1.173794 0.451536 14 6 0 0.345581 -2.581889 0.028790 15 1 0 1.243144 -2.921899 0.570763 16 1 0 -0.378732 -3.380454 -0.190286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102321 0.000000 3 H 1.102078 1.843395 0.000000 4 C 1.439508 2.171498 2.172128 0.000000 5 H 2.171325 3.052104 2.432447 1.102344 0.000000 6 H 2.170527 2.429627 3.049310 1.103003 1.842770 7 C 2.000002 2.420831 2.410993 2.833216 3.551182 8 H 2.419160 2.505990 3.166974 3.013130 3.934161 9 H 2.473453 2.662424 2.543872 3.640354 4.303431 10 C 2.705453 3.507265 2.884278 3.033174 3.388936 11 H 3.493292 4.302602 3.361005 3.958530 4.139878 12 C 3.051124 3.950424 3.419056 2.699059 2.873512 13 H 3.981780 4.956580 4.180606 3.490264 3.354944 14 C 2.845175 3.563096 3.572064 2.000008 2.415210 15 H 3.005409 3.408501 3.933626 2.408182 3.163215 16 H 3.658461 4.381655 4.333756 2.484658 2.567101 6 7 8 9 10 6 H 0.000000 7 C 3.563319 0.000000 8 H 3.431694 1.101972 0.000000 9 H 4.377842 1.100327 1.850612 0.000000 10 C 3.939951 1.433117 2.172831 2.173505 0.000000 11 H 4.941262 2.182490 3.055570 2.466998 1.100827 12 C 3.498176 2.425188 2.785470 3.388978 1.356509 13 H 4.292040 3.429704 3.858366 4.295339 2.139357 14 C 2.413284 2.821294 2.747972 3.907154 2.424506 15 H 2.492226 2.745860 2.244054 3.820185 2.791111 16 H 2.657907 3.907873 3.822748 4.982876 3.387165 11 12 13 14 15 11 H 0.000000 12 C 2.139052 0.000000 13 H 2.480060 1.100969 0.000000 14 C 3.428235 1.432414 2.181447 0.000000 15 H 3.865909 2.177214 3.060393 1.102252 0.000000 16 H 4.291866 2.171491 2.463447 1.100150 1.849310 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 1.448717 0.667216 -0.231873 2 1 0 2.142904 1.126120 0.491052 3 1 0 1.436263 1.173159 -1.210873 4 6 0 1.382367 -0.770719 -0.243106 5 1 0 1.322200 -1.256531 -1.230796 6 1 0 2.040165 -1.301203 0.465769 7 6 0 -0.259986 1.420230 0.484586 8 1 0 -0.133238 1.127795 1.539459 9 1 0 -0.131388 2.496192 0.293566 10 6 0 -1.255727 0.725762 -0.277017 11 1 0 -1.910815 1.312717 -0.938954 12 6 0 -1.312848 -0.629532 -0.271387 13 1 0 -2.017627 -1.165008 -0.926127 14 6 0 -0.371060 -1.398876 0.485551 15 1 0 -0.202287 -1.115196 1.537217 16 1 0 -0.334956 -2.482522 0.299167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4228293 3.8954545 2.4518867 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9859779219 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.971284416444E-01 A.U. after 12 cycles Convg = 0.2054D-08 -V/T = 1.0045 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 -0.001453417 0.022028247 0.050032390 2 1 -0.000020366 -0.000120717 0.000792773 3 1 -0.000352976 -0.000160581 -0.000315994 4 6 -0.023491092 -0.009748635 0.046297906 5 1 -0.000002725 0.000409584 0.000080736 6 1 0.000049894 0.000181288 0.000612093 7 6 0.000871762 -0.021042763 -0.050491724 8 1 0.000359242 -0.000264978 -0.000145788 9 1 -0.000074438 0.000084112 0.000636819 10 6 0.000607188 0.000211469 0.000429225 11 1 0.000099485 0.000080313 0.000203405 12 6 -0.000051080 -0.000100057 0.000018311 13 1 -0.000003686 -0.000042577 0.000110222 14 6 0.023520613 0.008441560 -0.048752849 15 1 -0.000073577 0.000094102 0.000506233 16 1 0.000015172 -0.000050368 -0.000013758 ------------------------------------------------------------------- Cartesian Forces: Max 0.050491724 RMS 0.015664665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024530073 RMS 0.004208543 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.68D-04 DEPred=-7.29D-05 R= 2.31D+00 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 4.0363D+00 4.2122D-01 Trust test= 2.31D+00 RLast= 1.40D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00604 0.01938 0.02330 0.02998 0.03105 Eigenvalues --- 0.03287 0.04284 0.04691 0.04892 0.05520 Eigenvalues --- 0.05791 0.06442 0.06651 0.07160 0.07340 Eigenvalues --- 0.08521 0.09275 0.09540 0.09992 0.11394 Eigenvalues --- 0.11899 0.12087 0.12461 0.12969 0.13847 Eigenvalues --- 0.16733 0.25731 0.27263 0.27764 0.28758 Eigenvalues --- 0.31159 0.33128 0.33295 0.33881 0.33972 Eigenvalues --- 0.34606 0.42831 0.44040 0.50076 0.72576 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.52614295D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32069 -2.42511 0.86616 0.77334 -0.53509 Iteration 1 RMS(Cart)= 0.00539333 RMS(Int)= 0.00013570 Iteration 2 RMS(Cart)= 0.00002317 RMS(Int)= 0.00013368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013368 Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000695 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08308 0.00394 -0.00058 0.00037 -0.00018 2.08290 R2 2.08262 0.00368 0.00032 -0.00015 0.00026 2.08289 R3 2.72028 0.00408 0.00214 -0.00050 0.00169 2.72196 R4 3.77946 -0.01889 0.00002 0.00000 -0.00002 3.77944 R5 4.57155 -0.00922 -0.00462 -0.00238 -0.00691 4.56464 R6 5.11257 -0.00876 0.01212 -0.00139 0.01079 5.12336 R7 4.57471 -0.00907 -0.00776 -0.00392 -0.01171 4.56300 R8 4.55612 -0.00745 0.00184 0.00060 0.00241 4.55853 R9 5.45050 -0.00134 0.01625 0.00064 0.01687 5.46736 R10 2.08313 0.00549 -0.00096 0.00011 -0.00053 2.08260 R11 2.08437 -0.00020 -0.00130 0.00021 -0.00109 2.08328 R12 3.77947 -0.02453 0.00000 0.00000 -0.00001 3.77945 R13 4.55081 -0.00996 0.00138 0.00013 0.00181 4.55261 R14 5.43015 -0.00529 0.02899 0.00008 0.02921 5.45936 R15 4.56408 -0.01097 0.00657 -0.00065 0.00570 4.56978 R16 2.08242 0.00293 0.00085 0.00006 0.00089 2.08331 R17 2.07932 -0.00005 0.00036 -0.00054 -0.00018 2.07913 R18 2.70820 0.00073 0.00064 -0.00094 -0.00037 2.70783 R19 2.08026 0.00006 0.00038 -0.00016 0.00022 2.08048 R20 2.56343 -0.00335 0.00029 -0.00053 -0.00029 2.56314 R21 2.08053 0.00001 0.00001 -0.00018 -0.00016 2.08037 R22 2.70687 0.00274 0.00083 0.00012 0.00074 2.70761 R23 2.08296 0.00310 0.00127 -0.00032 0.00074 2.08370 R24 2.07898 0.00003 -0.00052 0.00059 0.00007 2.07905 A1 1.98076 0.00012 0.00594 -0.00087 0.00512 1.98588 A2 2.03756 -0.00262 -0.00190 0.00059 -0.00128 2.03627 A3 1.42261 0.00176 -0.00674 -0.00261 -0.00937 1.41324 A4 2.25422 0.00389 -0.00718 -0.00240 -0.00956 2.24466 A5 2.03882 -0.00131 -0.00396 0.00075 -0.00323 2.03560 A6 2.15994 0.00575 0.00193 0.00057 0.00229 2.16223 A7 1.91719 -0.00155 0.00371 0.00110 0.00489 1.92209 A8 1.73732 -0.00241 0.00422 0.00090 0.00517 1.74248 A9 1.54621 -0.00138 0.00327 0.00107 0.00437 1.55058 A10 0.86901 0.00196 -0.00155 0.00040 -0.00109 0.86791 A11 2.03726 -0.00224 -0.00273 0.00049 -0.00292 2.03434 A12 2.03523 -0.00052 0.00029 0.00024 0.00036 2.03559 A13 1.92976 0.00007 -0.00438 -0.00028 -0.00474 1.92502 A14 1.73904 -0.00199 -0.00313 0.00024 -0.00301 1.73603 A15 1.97842 0.00032 0.00739 0.00013 0.00749 1.98591 A16 2.16933 0.00635 0.00452 -0.00066 0.00347 2.17280 A17 1.70888 -0.00090 -0.00443 -0.00058 -0.00488 1.70400 A18 1.41872 -0.00087 -0.00621 -0.00092 -0.00704 1.41168 A19 1.21828 -0.00371 -0.00353 -0.00056 -0.00379 1.21448 A20 1.77841 -0.00037 0.00208 0.00193 0.00401 1.78242 A21 0.78285 0.00304 0.00212 0.00011 0.00225 0.78510 A22 1.42128 0.00184 -0.00550 -0.00186 -0.00736 1.41392 A23 1.57405 -0.00057 0.00364 0.00132 0.00490 1.57895 A24 2.25519 0.00518 0.00645 0.00032 0.00677 2.26196 A25 2.17129 0.00494 -0.00304 -0.00173 -0.00487 2.16642 A26 1.46651 -0.00114 0.00193 0.00155 0.00364 1.47015 A27 1.99571 -0.00059 -0.00033 -0.00068 -0.00091 1.99480 A28 2.04883 -0.00163 -0.00215 0.00087 -0.00129 2.04754 A29 2.05195 -0.00197 -0.00096 -0.00029 -0.00132 2.05063 A30 2.23501 0.00046 0.00527 0.00161 0.00690 2.24190 A31 1.59120 0.00003 -0.00042 -0.00101 -0.00141 1.58979 A32 1.85253 -0.00013 0.00702 0.00164 0.00880 1.86133 A33 1.76769 -0.00034 -0.00222 -0.00114 -0.00343 1.76425 A34 2.06536 0.00197 -0.00254 0.00037 -0.00231 2.06305 A35 2.10738 -0.00296 0.00082 0.00026 0.00110 2.10849 A36 2.10616 0.00076 0.00193 -0.00062 0.00138 2.10754 A37 1.74975 0.00149 -0.00132 0.00155 0.00009 1.74984 A38 1.85703 -0.00094 0.00674 0.00121 0.00818 1.86521 A39 2.10647 0.00012 0.00165 -0.00099 0.00055 2.10702 A40 2.10729 -0.00331 -0.00141 0.00118 -0.00012 2.10717 A41 2.06453 0.00306 -0.00007 0.00005 -0.00023 2.06430 A42 1.78770 0.00343 0.01000 -0.00059 0.00951 1.79721 A43 1.79145 -0.00151 -0.00097 0.00019 -0.00082 1.79063 A44 2.15977 0.00844 -0.00013 0.00016 -0.00013 2.15964 A45 1.48534 -0.00237 0.00017 -0.00042 0.00000 1.48534 A46 2.05627 -0.00373 -0.00596 -0.00053 -0.00668 2.04959 A47 2.05002 -0.00168 -0.00019 0.00057 0.00045 2.05047 A48 1.99338 0.00054 -0.00014 0.00008 0.00000 1.99339 D1 -2.42811 0.00539 -0.00288 -0.00131 -0.00411 -2.43223 D2 -0.01123 0.00230 0.00558 -0.00011 0.00550 -0.00573 D3 1.91971 0.00090 -0.00272 -0.00090 -0.00363 1.91608 D4 1.47268 0.00028 -0.00277 -0.00101 -0.00384 1.46884 D5 -0.00194 0.00030 -0.00020 -0.00103 -0.00122 -0.00316 D6 2.41494 -0.00279 0.00827 0.00016 0.00840 2.42334 D7 -1.93731 -0.00419 -0.00003 -0.00062 -0.00073 -1.93804 D8 -2.38433 -0.00481 -0.00008 -0.00073 -0.00095 -2.38528 D9 1.92017 0.00387 0.00119 0.00065 0.00189 1.92206 D10 -1.94614 0.00078 0.00966 0.00185 0.01151 -1.93463 D11 -0.01520 -0.00062 0.00136 0.00107 0.00237 -0.01282 D12 -0.46222 -0.00123 0.00131 0.00096 0.00216 -0.46006 D13 2.36733 0.00493 0.00288 0.00112 0.00408 2.37140 D14 -1.49898 0.00183 0.01134 0.00231 0.01369 -1.48529 D15 0.43196 0.00044 0.00304 0.00153 0.00456 0.43652 D16 -0.01506 -0.00018 0.00299 0.00142 0.00435 -0.01071 D17 1.51599 0.00281 0.00440 0.00061 0.00505 1.52104 D18 -2.35032 -0.00028 0.01286 0.00180 0.01467 -2.33565 D19 -0.41938 -0.00167 0.00457 0.00102 0.00553 -0.41385 D20 -0.86640 -0.00229 0.00451 0.00091 0.00532 -0.86108 D21 -2.99729 -0.00056 0.00257 -0.00046 0.00199 -2.99530 D22 1.83236 0.00070 -0.00328 -0.00091 -0.00409 1.82827 D23 -2.15387 0.00218 0.00314 -0.00172 0.00145 -2.15241 D24 -2.28507 -0.00224 -0.00636 -0.00031 -0.00663 -2.29170 D25 0.01189 -0.00077 0.00006 -0.00112 -0.00108 0.01081 D26 2.18711 0.00021 -0.00943 -0.00048 -0.00992 2.17719 D27 -1.79911 0.00168 -0.00301 -0.00129 -0.00438 -1.80349 D28 -1.93844 -0.00284 -0.00086 0.00135 0.00051 -1.93793 D29 -1.54333 -0.00107 0.00121 0.00096 0.00205 -1.54127 D30 2.30007 0.00222 -0.00409 -0.00023 -0.00456 2.29551 D31 0.63437 -0.00005 -0.00426 0.00121 -0.00253 0.63185 D32 0.88690 0.00245 -0.00559 -0.00176 -0.00712 0.87979 D33 3.02022 0.00137 -0.00184 -0.00128 -0.00308 3.01714 D34 3.02238 0.00141 -0.00937 -0.00190 -0.01116 3.01123 D35 -1.12749 0.00033 -0.00562 -0.00143 -0.00712 -1.13460 D36 1.14978 0.00224 0.00312 -0.00120 0.00193 1.15171 D37 -2.92666 0.00270 0.00723 -0.00101 0.00625 -2.92041 D38 -2.12172 0.00058 -0.01416 -0.00212 -0.01618 -2.13790 D39 0.92121 -0.00193 -0.01237 -0.00198 -0.01419 0.90701 D40 2.38295 -0.00423 -0.00845 -0.00043 -0.00886 2.37409 D41 -0.85731 -0.00674 -0.00666 -0.00028 -0.00688 -0.86418 D42 -0.10561 0.00241 -0.00306 -0.00002 -0.00315 -0.10877 D43 2.93731 -0.00010 -0.00128 0.00013 -0.00117 2.93615 D44 -0.36375 -0.00138 0.00132 0.00077 0.00227 -0.36147 D45 -2.39129 -0.00136 -0.00701 -0.00144 -0.00841 -2.39970 D46 0.64225 -0.00267 -0.00735 0.00118 -0.00619 0.63607 D47 -0.01138 -0.00021 0.00103 0.00072 0.00187 -0.00951 D48 -2.03892 -0.00020 -0.00730 -0.00149 -0.00882 -2.04774 D49 0.99462 -0.00151 -0.00765 0.00113 -0.00659 0.98803 D50 -1.01674 0.00227 0.00777 0.00142 0.00936 -1.00739 D51 -3.04428 0.00228 -0.00056 -0.00079 -0.00133 -3.04562 D52 -0.01074 0.00097 -0.00091 0.00183 0.00090 -0.00985 D53 2.02387 -0.00024 0.00945 0.00163 0.01119 2.03505 D54 -0.00367 -0.00022 0.00112 -0.00058 0.00050 -0.00318 D55 3.02987 -0.00153 0.00077 0.00204 0.00273 3.03259 D56 -0.98762 -0.00117 0.00555 -0.00065 0.00475 -0.98287 D57 0.85627 0.00656 0.01008 -0.00097 0.00894 0.86522 D58 -2.93429 -0.00081 0.00007 -0.00076 -0.00063 -2.93492 D59 2.04847 -0.00262 0.00526 0.00185 0.00697 2.05544 D60 -2.39083 0.00511 0.00979 0.00152 0.01117 -2.37966 D61 0.10180 -0.00226 -0.00022 0.00174 0.00159 0.10339 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.027605 0.001800 NO RMS Displacement 0.005393 0.001200 NO Predicted change in Energy=-1.435893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088234 -1.138157 -1.695177 2 1 0 3.170218 -1.342200 -1.745886 3 1 0 1.776975 -0.246384 -2.263279 4 6 0 1.211612 -2.279575 -1.753935 5 1 0 0.297944 -2.168497 -2.360082 6 1 0 1.691986 -3.267111 -1.850648 7 6 0 2.042147 -0.328381 0.132968 8 1 0 2.587977 -1.122844 0.668015 9 1 0 2.617388 0.598491 -0.010259 10 6 0 0.639329 -0.202234 0.396504 11 1 0 0.226792 0.807436 0.546351 12 6 0 -0.176475 -1.284787 0.349184 13 1 0 -1.265815 -1.173516 0.462778 14 6 0 0.343152 -2.579474 0.022534 15 1 0 1.238670 -2.919959 0.568376 16 1 0 -0.382148 -3.377179 -0.196603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102223 0.000000 3 H 1.102216 1.846519 0.000000 4 C 1.440401 2.171376 2.170929 0.000000 5 H 2.169986 3.051223 2.427226 1.102063 0.000000 6 H 2.171089 2.429285 3.049964 1.102424 1.846572 7 C 1.999994 2.414636 2.412269 2.838548 3.555780 8 H 2.415503 2.492798 3.165184 3.016331 3.937895 9 H 2.476873 2.661636 2.548765 3.646900 4.307866 10 C 2.711163 3.506388 2.893204 3.044215 3.403160 11 H 3.503533 4.305699 3.377518 3.973768 4.160360 12 C 3.054475 3.948794 3.423334 2.709152 2.888969 13 H 3.988441 4.958331 4.189216 3.503545 3.376961 14 C 2.841344 3.556749 3.567086 2.000001 2.418223 15 H 3.003373 3.402354 3.931418 2.409140 3.166311 16 H 3.655371 4.377297 4.328377 2.483967 2.569841 6 7 8 9 10 6 H 0.000000 7 C 3.562791 0.000000 8 H 3.427002 1.102441 0.000000 9 H 4.380214 1.100231 1.850382 0.000000 10 C 3.943507 1.432921 2.172204 2.172402 0.000000 11 H 4.949175 2.180936 3.052209 2.463417 1.100943 12 C 3.501431 2.425643 2.787486 3.388452 1.356354 13 H 4.299263 3.430108 3.859586 4.294535 2.139476 14 C 2.408528 2.822446 2.752755 3.908028 2.424633 15 H 2.485495 2.747986 2.249484 3.822979 2.788329 16 H 2.655186 3.909091 3.827693 4.983763 3.387547 11 12 13 14 15 11 H 0.000000 12 C 2.139836 0.000000 13 H 2.481740 1.100884 0.000000 14 C 3.429153 1.432805 2.181584 0.000000 15 H 3.862364 2.173584 3.055104 1.102645 0.000000 16 H 4.293460 2.172163 2.464098 1.100188 1.849674 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 1.435001 0.696898 -0.231523 2 1 0 2.111749 1.172627 0.496892 3 1 0 1.414850 1.198318 -1.212875 4 6 0 1.405081 -0.743158 -0.241529 5 1 0 1.361306 -1.228256 -1.230117 6 1 0 2.065786 -1.256139 0.476564 7 6 0 -0.290506 1.416193 0.479263 8 1 0 -0.154102 1.130414 1.535246 9 1 0 -0.188780 2.494414 0.285360 10 6 0 -1.275827 0.698686 -0.274122 11 1 0 -1.949873 1.272510 -0.928693 12 6 0 -1.302575 -0.657394 -0.268868 13 1 0 -2.001057 -1.208674 -0.917064 14 6 0 -0.338080 -1.405851 0.481126 15 1 0 -0.179410 -1.118927 1.533896 16 1 0 -0.279032 -2.488523 0.294711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4282035 3.8844305 2.4442582 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9421806758 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.970777968960E-01 A.U. after 12 cycles Convg = 0.2406D-08 -V/T = 1.0045 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 -0.001888452 0.021922361 0.049895662 2 1 0.000025578 0.000043058 0.000327073 3 1 0.000048174 -0.000178106 -0.000234117 4 6 -0.023448393 -0.008117457 0.047887178 5 1 -0.000044242 -0.000063158 0.000034043 6 1 -0.000002288 -0.000018926 0.000054743 7 6 0.001209205 -0.021806828 -0.050023049 8 1 0.000259633 -0.000105957 -0.000143191 9 1 0.000016415 0.000060918 0.000335178 10 6 0.000307790 0.000276912 0.000219537 11 1 -0.000093649 -0.000019530 0.000159366 12 6 0.000008325 -0.000075940 -0.000552617 13 1 -0.000048815 0.000007269 0.000068155 14 6 0.023656881 0.008168082 -0.048126386 15 1 -0.000023860 -0.000125931 0.000159524 16 1 0.000017698 0.000033232 -0.000061099 ------------------------------------------------------------------- Cartesian Forces: Max 0.050023049 RMS 0.015682726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024498443 RMS 0.004215191 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -5.06D-05 DEPred=-1.44D-05 R= 3.53D+00 SS= 1.41D+00 RLast= 7.20D-02 DXNew= 4.0363D+00 2.1608D-01 Trust test= 3.53D+00 RLast= 7.20D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00539 0.01829 0.02440 0.02812 0.03095 Eigenvalues --- 0.03249 0.03595 0.04663 0.04692 0.05373 Eigenvalues --- 0.05606 0.06279 0.06571 0.06991 0.07366 Eigenvalues --- 0.08280 0.09190 0.09605 0.09824 0.10720 Eigenvalues --- 0.11658 0.12039 0.12326 0.12877 0.13718 Eigenvalues --- 0.16680 0.25670 0.27121 0.27791 0.28910 Eigenvalues --- 0.31244 0.33124 0.33283 0.33879 0.33964 Eigenvalues --- 0.34640 0.42815 0.43894 0.50767 0.72058 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.70711507D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51557 -0.62182 0.05021 0.14164 -0.08560 Iteration 1 RMS(Cart)= 0.00227663 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001822 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08290 0.00394 -0.00008 0.00019 0.00011 2.08301 R2 2.08289 0.00354 0.00041 -0.00048 -0.00007 2.08282 R3 2.72196 0.00363 0.00047 -0.00046 0.00003 2.72199 R4 3.77944 -0.01903 -0.00001 0.00000 -0.00001 3.77943 R5 4.56464 -0.00920 -0.00108 -0.00232 -0.00338 4.56126 R6 5.12336 -0.00881 0.00251 -0.00077 0.00175 5.12510 R7 4.56300 -0.00901 -0.00502 -0.00231 -0.00732 4.55568 R8 4.55853 -0.00756 0.00285 0.00016 0.00304 4.56156 R9 5.46736 -0.00130 0.00747 -0.00031 0.00715 5.47451 R10 2.08260 0.00566 0.00051 -0.00061 -0.00008 2.08251 R11 2.08328 0.00001 -0.00020 0.00004 -0.00017 2.08311 R12 3.77945 -0.02450 -0.00001 0.00000 0.00000 3.77946 R13 4.55261 -0.01004 0.00262 -0.00028 0.00235 4.55497 R14 5.45936 -0.00562 0.01058 -0.00156 0.00900 5.46836 R15 4.56978 -0.01103 0.00392 -0.00186 0.00207 4.57185 R16 2.08331 0.00274 0.00065 -0.00019 0.00045 2.08377 R17 2.07913 0.00002 -0.00016 0.00017 0.00001 2.07915 R18 2.70783 0.00115 -0.00006 -0.00013 -0.00020 2.70763 R19 2.08048 0.00004 0.00021 -0.00002 0.00020 2.08068 R20 2.56314 -0.00352 0.00016 -0.00004 0.00011 2.56325 R21 2.08037 0.00006 -0.00003 0.00020 0.00017 2.08054 R22 2.70761 0.00276 0.00038 -0.00014 0.00021 2.70782 R23 2.08370 0.00308 0.00044 0.00001 0.00044 2.08414 R24 2.07905 -0.00002 0.00018 -0.00027 -0.00009 2.07896 A1 1.98588 -0.00010 0.00061 -0.00010 0.00052 1.98640 A2 2.03627 -0.00260 -0.00021 0.00001 -0.00021 2.03606 A3 1.41324 0.00188 -0.00356 -0.00170 -0.00526 1.40798 A4 2.24466 0.00409 -0.00361 -0.00127 -0.00489 2.23976 A5 2.03560 -0.00113 -0.00088 0.00046 -0.00042 2.03518 A6 2.16223 0.00573 0.00170 0.00044 0.00210 2.16433 A7 1.92209 -0.00170 0.00204 0.00053 0.00257 1.92466 A8 1.74248 -0.00251 0.00203 0.00037 0.00240 1.74489 A9 1.55058 -0.00155 0.00164 0.00066 0.00232 1.55289 A10 0.86791 0.00203 -0.00034 0.00053 0.00019 0.86810 A11 2.03434 -0.00202 -0.00103 0.00075 -0.00034 2.03400 A12 2.03559 -0.00058 -0.00050 0.00065 0.00016 2.03575 A13 1.92502 0.00032 -0.00142 -0.00022 -0.00168 1.92334 A14 1.73603 -0.00172 -0.00063 0.00053 -0.00013 1.73590 A15 1.98591 0.00005 0.00232 -0.00068 0.00166 1.98756 A16 2.17280 0.00621 0.00184 -0.00108 0.00068 2.17347 A17 1.70400 -0.00089 -0.00139 -0.00009 -0.00148 1.70252 A18 1.41168 -0.00089 -0.00226 -0.00056 -0.00280 1.40888 A19 1.21448 -0.00373 -0.00238 0.00029 -0.00206 1.21243 A20 1.78242 -0.00052 0.00172 0.00137 0.00309 1.78551 A21 0.78510 0.00297 0.00044 0.00011 0.00054 0.78564 A22 1.41392 0.00197 -0.00189 -0.00165 -0.00353 1.41038 A23 1.57895 -0.00072 0.00187 0.00092 0.00280 1.58175 A24 2.26196 0.00510 0.00185 0.00007 0.00190 2.26386 A25 2.16642 0.00503 -0.00129 -0.00154 -0.00287 2.16355 A26 1.47015 -0.00132 0.00139 0.00140 0.00280 1.47294 A27 1.99480 -0.00065 -0.00034 -0.00085 -0.00120 1.99360 A28 2.04754 -0.00154 -0.00077 0.00120 0.00042 2.04797 A29 2.05063 -0.00196 -0.00031 -0.00020 -0.00050 2.05013 A30 2.24190 0.00042 0.00274 0.00093 0.00367 2.24558 A31 1.58979 0.00007 -0.00082 -0.00073 -0.00155 1.58824 A32 1.86133 -0.00014 0.00343 0.00095 0.00439 1.86572 A33 1.76425 -0.00025 -0.00158 -0.00099 -0.00258 1.76168 A34 2.06305 0.00213 -0.00094 0.00075 -0.00017 2.06288 A35 2.10849 -0.00304 0.00067 0.00005 0.00070 2.10918 A36 2.10754 0.00070 0.00038 -0.00084 -0.00050 2.10704 A37 1.74984 0.00148 0.00044 0.00131 0.00175 1.75159 A38 1.86521 -0.00101 0.00303 0.00015 0.00319 1.86840 A39 2.10702 0.00015 0.00011 -0.00037 -0.00027 2.10675 A40 2.10717 -0.00330 0.00034 0.00029 0.00062 2.10779 A41 2.06430 0.00302 -0.00024 0.00022 -0.00003 2.06427 A42 1.79721 0.00324 0.00238 -0.00038 0.00200 1.79921 A43 1.79063 -0.00143 -0.00037 -0.00007 -0.00043 1.79020 A44 2.15964 0.00838 0.00088 -0.00028 0.00057 2.16021 A45 1.48534 -0.00243 -0.00055 -0.00060 -0.00111 1.48423 A46 2.04959 -0.00352 -0.00223 0.00116 -0.00109 2.04850 A47 2.05047 -0.00178 -0.00039 -0.00008 -0.00046 2.05002 A48 1.99339 0.00048 0.00044 -0.00069 -0.00025 1.99313 D1 -2.43223 0.00562 -0.00043 -0.00111 -0.00153 -2.43375 D2 -0.00573 0.00222 0.00154 -0.00041 0.00113 -0.00460 D3 1.91608 0.00098 -0.00145 -0.00030 -0.00176 1.91432 D4 1.46884 0.00031 -0.00137 -0.00070 -0.00207 1.46677 D5 -0.00316 0.00041 -0.00082 -0.00066 -0.00146 -0.00462 D6 2.42334 -0.00299 0.00115 0.00004 0.00119 2.42453 D7 -1.93804 -0.00422 -0.00184 0.00015 -0.00170 -1.93974 D8 -2.38528 -0.00490 -0.00176 -0.00025 -0.00200 -2.38728 D9 1.92206 0.00406 0.00198 0.00030 0.00229 1.92435 D10 -1.93463 0.00066 0.00395 0.00099 0.00495 -1.92968 D11 -0.01282 -0.00058 0.00096 0.00111 0.00206 -0.01076 D12 -0.46006 -0.00125 0.00104 0.00070 0.00175 -0.45830 D13 2.37140 0.00506 0.00262 0.00062 0.00325 2.37465 D14 -1.48529 0.00166 0.00459 0.00132 0.00590 -1.47938 D15 0.43652 0.00042 0.00160 0.00144 0.00301 0.43954 D16 -0.01071 -0.00025 0.00168 0.00103 0.00271 -0.00801 D17 1.52104 0.00290 0.00292 -0.00002 0.00291 1.52394 D18 -2.33565 -0.00050 0.00489 0.00068 0.00556 -2.33009 D19 -0.41385 -0.00174 0.00189 0.00079 0.00267 -0.41117 D20 -0.86108 -0.00241 0.00198 0.00039 0.00237 -0.85871 D21 -2.99530 -0.00059 0.00065 -0.00088 -0.00023 -2.99553 D22 1.82827 0.00078 -0.00180 0.00014 -0.00168 1.82658 D23 -2.15241 0.00220 -0.00020 -0.00119 -0.00139 -2.15380 D24 -2.29170 -0.00217 -0.00239 0.00012 -0.00229 -2.29399 D25 0.01081 -0.00076 -0.00079 -0.00121 -0.00199 0.00881 D26 2.17719 0.00028 -0.00372 0.00033 -0.00341 2.17379 D27 -1.80349 0.00169 -0.00212 -0.00100 -0.00311 -1.80660 D28 -1.93793 -0.00273 0.00137 0.00033 0.00170 -1.93623 D29 -1.54127 -0.00129 0.00036 0.00082 0.00117 -1.54010 D30 2.29551 0.00224 -0.00046 -0.00037 -0.00084 2.29467 D31 0.63185 0.00023 -0.00019 0.00140 0.00129 0.63313 D32 0.87979 0.00256 -0.00254 -0.00077 -0.00329 0.87649 D33 3.01714 0.00132 -0.00211 -0.00105 -0.00315 3.01399 D34 3.01123 0.00156 -0.00437 -0.00016 -0.00453 3.00670 D35 -1.13460 0.00033 -0.00394 -0.00044 -0.00439 -1.13899 D36 1.15171 0.00204 0.00054 -0.00167 -0.00116 1.15055 D37 -2.92041 0.00251 0.00223 -0.00136 0.00089 -2.91952 D38 -2.13790 0.00073 -0.00622 -0.00069 -0.00691 -2.14481 D39 0.90701 -0.00171 -0.00544 -0.00115 -0.00659 0.90042 D40 2.37409 -0.00426 -0.00399 0.00055 -0.00343 2.37066 D41 -0.86418 -0.00670 -0.00321 0.00010 -0.00311 -0.86729 D42 -0.10877 0.00228 -0.00169 0.00065 -0.00105 -0.10981 D43 2.93615 -0.00016 -0.00091 0.00019 -0.00073 2.93542 D44 -0.36147 -0.00138 0.00089 0.00093 0.00184 -0.35963 D45 -2.39970 -0.00130 -0.00334 -0.00007 -0.00340 -2.40311 D46 0.63607 -0.00255 -0.00115 0.00143 0.00027 0.63634 D47 -0.00951 -0.00029 0.00074 0.00094 0.00169 -0.00782 D48 -2.04774 -0.00020 -0.00349 -0.00005 -0.00355 -2.05129 D49 0.98803 -0.00146 -0.00130 0.00145 0.00012 0.98815 D50 -1.00739 0.00215 0.00333 0.00134 0.00470 -1.00269 D51 -3.04562 0.00224 -0.00090 0.00035 -0.00054 -3.04616 D52 -0.00985 0.00098 0.00129 0.00184 0.00313 -0.00672 D53 2.03505 -0.00028 0.00408 0.00096 0.00505 2.04010 D54 -0.00318 -0.00020 -0.00014 -0.00003 -0.00019 -0.00337 D55 3.03259 -0.00145 0.00204 0.00146 0.00348 3.03607 D56 -0.98287 -0.00119 0.00094 -0.00118 -0.00026 -0.98312 D57 0.86522 0.00639 0.00314 -0.00114 0.00199 0.86721 D58 -2.93492 -0.00075 -0.00004 -0.00081 -0.00083 -2.93575 D59 2.05544 -0.00257 0.00310 0.00024 0.00331 2.05875 D60 -2.37966 0.00501 0.00529 0.00028 0.00556 -2.37410 D61 0.10339 -0.00214 0.00211 0.00061 0.00274 0.10613 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.012225 0.001800 NO RMS Displacement 0.002277 0.001200 NO Predicted change in Energy=-6.401197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087054 -1.138684 -1.695534 2 1 0 3.169504 -1.341542 -1.742170 3 1 0 1.776144 -0.248475 -2.266205 4 6 0 1.212215 -2.281423 -1.755530 5 1 0 0.299902 -2.171718 -2.363884 6 1 0 1.694126 -3.268528 -1.847887 7 6 0 2.042271 -0.326745 0.131678 8 1 0 2.590489 -1.121038 0.665029 9 1 0 2.616348 0.601100 -0.009954 10 6 0 0.640016 -0.202011 0.398301 11 1 0 0.227623 0.807126 0.552820 12 6 0 -0.176297 -1.284161 0.348896 13 1 0 -1.265373 -1.172665 0.465617 14 6 0 0.342122 -2.579024 0.020528 15 1 0 1.236142 -2.921097 0.568304 16 1 0 -0.384300 -3.375488 -0.199167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102281 0.000000 3 H 1.102181 1.846851 0.000000 4 C 1.440415 2.171299 2.170641 0.000000 5 H 2.169738 3.051284 2.426457 1.102018 0.000000 6 H 2.171138 2.429238 3.049990 1.102336 1.847459 7 C 1.999989 2.410763 2.413875 2.841006 3.559157 8 H 2.413714 2.485656 3.164910 3.017488 3.940181 9 H 2.479552 2.660904 2.553113 3.650693 4.312241 10 C 2.712088 3.504063 2.896987 3.048008 3.409558 11 H 3.506959 4.305626 3.385131 3.979577 4.169640 12 C 3.053460 3.945914 3.423948 2.711292 2.893734 13 H 3.988797 4.956912 4.191396 3.507318 3.384415 14 C 2.839760 3.554231 3.566094 2.000002 2.419318 15 H 3.004332 3.401643 3.933058 2.410386 3.167939 16 H 3.653765 4.375765 4.326473 2.483566 2.569668 6 7 8 9 10 6 H 0.000000 7 C 3.562860 0.000000 8 H 3.424898 1.102682 0.000000 9 H 4.382067 1.100237 1.849873 0.000000 10 C 3.944621 1.432817 2.172579 2.171992 0.000000 11 H 4.952270 2.180819 3.051810 2.462757 1.101046 12 C 3.501721 2.426081 2.789561 3.388488 1.356413 13 H 4.301578 3.430394 3.861360 4.294202 2.139441 14 C 2.407136 2.824114 2.756131 3.909760 2.425210 15 H 2.483634 2.751571 2.254733 3.826907 2.788852 16 H 2.655103 3.910567 3.831285 4.985273 3.387794 11 12 13 14 15 11 H 0.000000 12 C 2.139677 0.000000 13 H 2.481172 1.100973 0.000000 14 C 3.429645 1.432918 2.181740 0.000000 15 H 3.862253 2.173173 3.053708 1.102880 0.000000 16 H 4.293507 2.171932 2.463870 1.100141 1.849680 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 1.427088 0.710942 -0.232060 2 1 0 2.095293 1.195606 0.498438 3 1 0 1.404412 1.210520 -1.214256 4 6 0 1.414896 -0.729398 -0.240452 5 1 0 1.379305 -1.215764 -1.228695 6 1 0 2.078213 -1.233511 0.481368 7 6 0 -0.305414 1.414560 0.477388 8 1 0 -0.163563 1.132221 1.533830 9 1 0 -0.217373 2.493870 0.282812 10 6 0 -1.284575 0.685579 -0.272809 11 1 0 -1.968039 1.251748 -0.924447 12 6 0 -1.295614 -0.670783 -0.268749 13 1 0 -1.990492 -1.229304 -0.914768 14 6 0 -0.322481 -1.409502 0.479956 15 1 0 -0.168730 -1.122506 1.533682 16 1 0 -0.252431 -2.491270 0.292394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4276405 3.8825984 2.4419070 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9253255720 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.970678553564E-01 A.U. after 11 cycles Convg = 0.5431D-08 -V/T = 1.0045 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 -0.001571437 0.022070589 0.049771205 2 1 0.000035754 0.000014418 0.000106793 3 1 0.000067405 -0.000125927 -0.000154686 4 6 -0.023540358 -0.007841673 0.048393913 5 1 -0.000037661 -0.000155802 0.000047667 6 1 -0.000012146 -0.000040991 -0.000095441 7 6 0.001195613 -0.022098145 -0.049784669 8 1 0.000115659 -0.000048475 -0.000128545 9 1 0.000011803 0.000030916 0.000140842 10 6 0.000058755 0.000160689 0.000133097 11 1 -0.000075172 -0.000048521 0.000091434 12 6 0.000128083 -0.000016360 -0.000362818 13 1 -0.000002218 0.000002458 -0.000025077 14 6 0.023694748 0.008175844 -0.048033041 15 1 -0.000065520 -0.000067481 -0.000017348 16 1 -0.000003307 -0.000011539 -0.000083327 ------------------------------------------------------------------- Cartesian Forces: Max 0.049784669 RMS 0.015697977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024487807 RMS 0.004221814 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -9.94D-06 DEPred=-6.40D-06 R= 1.55D+00 SS= 1.41D+00 RLast= 3.12D-02 DXNew= 4.0363D+00 9.3690D-02 Trust test= 1.55D+00 RLast= 3.12D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00495 0.01561 0.02214 0.02603 0.03003 Eigenvalues --- 0.03248 0.03437 0.04579 0.04672 0.05299 Eigenvalues --- 0.05544 0.06212 0.06484 0.06997 0.07453 Eigenvalues --- 0.08490 0.09133 0.09343 0.09723 0.10267 Eigenvalues --- 0.11756 0.12043 0.12351 0.12806 0.13710 Eigenvalues --- 0.16231 0.25635 0.27127 0.27804 0.28985 Eigenvalues --- 0.31080 0.33122 0.33297 0.33881 0.33975 Eigenvalues --- 0.34643 0.42874 0.43794 0.50681 0.71722 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.58146742D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04419 -1.34348 0.31554 -0.02972 0.01347 Iteration 1 RMS(Cart)= 0.00133554 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08301 0.00390 0.00016 0.00003 0.00019 2.08320 R2 2.08282 0.00353 -0.00016 0.00003 -0.00013 2.08269 R3 2.72199 0.00360 -0.00044 0.00004 -0.00041 2.72158 R4 3.77943 -0.01912 0.00000 0.00000 0.00000 3.77944 R5 4.56126 -0.00921 -0.00165 -0.00086 -0.00250 4.55876 R6 5.12510 -0.00878 -0.00126 0.00038 -0.00086 5.12425 R7 4.55568 -0.00893 -0.00426 -0.00012 -0.00438 4.55130 R8 4.56156 -0.00761 0.00234 0.00084 0.00318 4.56474 R9 5.47451 -0.00126 0.00241 0.00073 0.00314 5.47765 R10 2.08251 0.00570 0.00001 -0.00004 -0.00003 2.08248 R11 2.08311 0.00004 0.00011 0.00003 0.00014 2.08325 R12 3.77946 -0.02449 0.00001 0.00000 0.00000 3.77945 R13 4.55497 -0.01013 0.00187 -0.00012 0.00176 4.55673 R14 5.46836 -0.00568 0.00083 -0.00030 0.00054 5.46890 R15 4.57185 -0.01107 0.00032 -0.00096 -0.00063 4.57122 R16 2.08377 0.00264 0.00020 -0.00005 0.00015 2.08391 R17 2.07915 0.00001 0.00006 0.00000 0.00006 2.07921 R18 2.70763 0.00120 -0.00012 -0.00007 -0.00019 2.70744 R19 2.08068 0.00000 0.00014 -0.00007 0.00006 2.08074 R20 2.56325 -0.00372 0.00026 -0.00028 -0.00002 2.56323 R21 2.08054 0.00000 0.00022 -0.00018 0.00004 2.08057 R22 2.70782 0.00269 -0.00001 -0.00017 -0.00018 2.70765 R23 2.08414 0.00301 0.00022 -0.00022 0.00000 2.08414 R24 2.07896 0.00003 -0.00014 0.00032 0.00018 2.07915 A1 1.98640 -0.00010 -0.00084 0.00043 -0.00040 1.98600 A2 2.03606 -0.00262 0.00014 -0.00030 -0.00016 2.03591 A3 1.40798 0.00198 -0.00279 -0.00020 -0.00299 1.40499 A4 2.23976 0.00419 -0.00236 -0.00016 -0.00252 2.23724 A5 2.03518 -0.00112 0.00046 -0.00024 0.00021 2.03539 A6 2.16433 0.00573 0.00148 0.00065 0.00211 2.16644 A7 1.92466 -0.00181 0.00129 -0.00018 0.00111 1.92577 A8 1.74489 -0.00260 0.00101 -0.00033 0.00070 1.74558 A9 1.55289 -0.00165 0.00118 0.00007 0.00125 1.55414 A10 0.86810 0.00202 0.00051 0.00006 0.00057 0.86867 A11 2.03400 -0.00196 0.00047 0.00046 0.00093 2.03493 A12 2.03575 -0.00061 0.00012 -0.00008 0.00005 2.03580 A13 1.92334 0.00038 -0.00042 0.00006 -0.00034 1.92300 A14 1.73590 -0.00167 0.00069 0.00027 0.00097 1.73687 A15 1.98756 -0.00001 -0.00035 -0.00034 -0.00069 1.98687 A16 2.17347 0.00616 -0.00037 -0.00067 -0.00104 2.17243 A17 1.70252 -0.00087 -0.00016 0.00035 0.00019 1.70271 A18 1.40888 -0.00087 -0.00090 0.00022 -0.00067 1.40821 A19 1.21243 -0.00374 -0.00094 0.00006 -0.00087 1.21155 A20 1.78551 -0.00064 0.00210 0.00031 0.00241 1.78792 A21 0.78564 0.00295 -0.00005 0.00006 0.00001 0.78565 A22 1.41038 0.00203 -0.00162 -0.00052 -0.00214 1.40824 A23 1.58175 -0.00081 0.00153 0.00028 0.00181 1.58356 A24 2.26386 0.00512 0.00005 0.00026 0.00030 2.26416 A25 2.16355 0.00509 -0.00163 -0.00054 -0.00217 2.16138 A26 1.47294 -0.00144 0.00192 0.00054 0.00247 1.47541 A27 1.99360 -0.00062 -0.00099 -0.00008 -0.00107 1.99253 A28 2.04797 -0.00156 0.00082 0.00027 0.00109 2.04906 A29 2.05013 -0.00197 -0.00015 -0.00023 -0.00037 2.04976 A30 2.24558 0.00036 0.00179 0.00015 0.00195 2.24753 A31 1.58824 0.00013 -0.00121 -0.00028 -0.00149 1.58675 A32 1.86572 -0.00018 0.00198 0.00025 0.00224 1.86796 A33 1.76168 -0.00018 -0.00170 -0.00055 -0.00226 1.75942 A34 2.06288 0.00215 0.00047 0.00017 0.00061 2.06349 A35 2.10918 -0.00306 0.00039 -0.00027 0.00014 2.10933 A36 2.10704 0.00070 -0.00088 0.00007 -0.00080 2.10624 A37 1.75159 0.00147 0.00178 0.00067 0.00245 1.75404 A38 1.86840 -0.00104 0.00092 -0.00065 0.00028 1.86869 A39 2.10675 0.00017 -0.00042 -0.00008 -0.00050 2.10625 A40 2.10779 -0.00330 0.00065 0.00026 0.00092 2.10871 A41 2.06427 0.00300 0.00003 -0.00020 -0.00019 2.06409 A42 1.79921 0.00322 -0.00060 -0.00001 -0.00061 1.79860 A43 1.79020 -0.00141 -0.00020 -0.00039 -0.00059 1.78961 A44 2.16021 0.00835 0.00063 0.00006 0.00068 2.16089 A45 1.48423 -0.00245 -0.00111 -0.00064 -0.00175 1.48248 A46 2.04850 -0.00352 0.00075 -0.00005 0.00071 2.04921 A47 2.05002 -0.00179 -0.00057 0.00038 -0.00018 2.04983 A48 1.99313 0.00049 -0.00029 -0.00010 -0.00039 1.99275 D1 -2.43375 0.00568 -0.00054 -0.00019 -0.00074 -2.43449 D2 -0.00460 0.00221 -0.00037 -0.00026 -0.00063 -0.00524 D3 1.91432 0.00102 -0.00078 0.00018 -0.00060 1.91372 D4 1.46677 0.00034 -0.00103 0.00012 -0.00091 1.46586 D5 -0.00462 0.00048 -0.00120 -0.00016 -0.00137 -0.00599 D6 2.42453 -0.00300 -0.00103 -0.00023 -0.00126 2.42326 D7 -1.93974 -0.00419 -0.00144 0.00021 -0.00123 -1.94097 D8 -2.38728 -0.00486 -0.00169 0.00014 -0.00154 -2.38883 D9 1.92435 0.00408 0.00171 0.00020 0.00191 1.92626 D10 -1.92968 0.00061 0.00189 0.00012 0.00201 -1.92767 D11 -0.01076 -0.00058 0.00148 0.00056 0.00205 -0.00872 D12 -0.45830 -0.00126 0.00123 0.00050 0.00173 -0.45657 D13 2.37465 0.00505 0.00209 0.00024 0.00232 2.37697 D14 -1.47938 0.00158 0.00226 0.00016 0.00242 -1.47696 D15 0.43954 0.00039 0.00185 0.00060 0.00246 0.44199 D16 -0.00801 -0.00029 0.00160 0.00054 0.00214 -0.00586 D17 1.52394 0.00292 0.00144 0.00010 0.00154 1.52548 D18 -2.33009 -0.00055 0.00162 0.00002 0.00164 -2.32845 D19 -0.41117 -0.00175 0.00121 0.00046 0.00168 -0.40950 D20 -0.85871 -0.00242 0.00096 0.00040 0.00136 -0.85735 D21 -2.99553 -0.00056 -0.00084 -0.00043 -0.00127 -2.99680 D22 1.82658 0.00082 -0.00059 -0.00001 -0.00059 1.82600 D23 -2.15380 0.00228 -0.00186 -0.00009 -0.00195 -2.15575 D24 -2.29399 -0.00220 -0.00049 -0.00044 -0.00091 -2.29490 D25 0.00881 -0.00074 -0.00176 -0.00052 -0.00228 0.00654 D26 2.17379 0.00028 -0.00068 0.00007 -0.00061 2.17317 D27 -1.80660 0.00174 -0.00195 -0.00002 -0.00198 -1.80857 D28 -1.93623 -0.00276 0.00153 -0.00058 0.00096 -1.93527 D29 -1.54010 -0.00135 0.00070 0.00020 0.00090 -1.53921 D30 2.29467 0.00224 0.00035 0.00018 0.00052 2.29519 D31 0.63313 0.00027 0.00198 0.00047 0.00244 0.63558 D32 0.87649 0.00258 -0.00139 -0.00053 -0.00192 0.87457 D33 3.01399 0.00134 -0.00235 -0.00028 -0.00262 3.01136 D34 3.00670 0.00159 -0.00148 -0.00041 -0.00190 3.00480 D35 -1.13899 0.00035 -0.00244 -0.00016 -0.00261 -1.14160 D36 1.15055 0.00199 -0.00175 -0.00082 -0.00258 1.14798 D37 -2.91952 0.00247 -0.00086 -0.00087 -0.00174 -2.92126 D38 -2.14481 0.00080 -0.00250 -0.00008 -0.00256 -2.14737 D39 0.90042 -0.00163 -0.00278 -0.00033 -0.00308 0.89734 D40 2.37066 -0.00427 -0.00092 0.00026 -0.00065 2.37001 D41 -0.86729 -0.00670 -0.00119 0.00001 -0.00117 -0.86846 D42 -0.10981 0.00223 -0.00008 0.00036 0.00027 -0.10955 D43 2.93542 -0.00020 -0.00036 0.00010 -0.00025 2.93517 D44 -0.35963 -0.00139 0.00126 0.00040 0.00166 -0.35797 D45 -2.40311 -0.00127 -0.00106 0.00075 -0.00031 -2.40342 D46 0.63634 -0.00255 0.00202 0.00044 0.00247 0.63881 D47 -0.00782 -0.00031 0.00123 0.00046 0.00170 -0.00612 D48 -2.05129 -0.00019 -0.00109 0.00082 -0.00027 -2.05156 D49 0.98815 -0.00147 0.00200 0.00051 0.00251 0.99066 D50 -1.00269 0.00212 0.00220 0.00066 0.00286 -0.99983 D51 -3.04616 0.00224 -0.00012 0.00101 0.00089 -3.04527 D52 -0.00672 0.00095 0.00297 0.00070 0.00367 -0.00305 D53 2.04010 -0.00030 0.00200 0.00040 0.00241 2.04251 D54 -0.00337 -0.00018 -0.00033 0.00076 0.00044 -0.00293 D55 3.03607 -0.00147 0.00276 0.00045 0.00322 3.03929 D56 -0.98312 -0.00117 -0.00161 -0.00029 -0.00191 -0.98503 D57 0.86721 0.00636 -0.00049 -0.00029 -0.00078 0.86643 D58 -2.93575 -0.00073 -0.00072 0.00002 -0.00070 -2.93645 D59 2.05875 -0.00257 0.00137 -0.00058 0.00078 2.05954 D60 -2.37410 0.00495 0.00250 -0.00058 0.00192 -2.37218 D61 0.10613 -0.00214 0.00226 -0.00027 0.00199 0.10812 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005996 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-1.734143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085679 -1.138390 -1.695638 2 1 0 3.168499 -1.340152 -1.740719 3 1 0 1.774917 -0.249303 -2.268006 4 6 0 1.212450 -2.282088 -1.755546 5 1 0 0.300153 -2.174846 -2.364334 6 1 0 1.695654 -3.268737 -1.846906 7 6 0 2.042799 -0.326008 0.131426 8 1 0 2.592532 -1.120659 0.662840 9 1 0 2.616516 0.602366 -0.008442 10 6 0 0.640810 -0.201807 0.399148 11 1 0 0.227889 0.806790 0.555993 12 6 0 -0.175782 -1.283634 0.347598 13 1 0 -1.264797 -1.171521 0.464477 14 6 0 0.341670 -2.579046 0.020282 15 1 0 1.234508 -2.922651 0.569031 16 1 0 -0.385512 -3.374687 -0.200363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102380 0.000000 3 H 1.102113 1.846634 0.000000 4 C 1.440196 2.171081 2.170530 0.000000 5 H 2.170138 3.051724 2.427328 1.102003 0.000000 6 H 2.171032 2.428989 3.049686 1.102410 1.847093 7 C 1.999991 2.408447 2.415557 2.841899 3.561437 8 H 2.412391 2.481332 3.165061 3.016974 3.940824 9 H 2.481663 2.660610 2.557198 3.652923 4.316094 10 C 2.711634 3.502010 2.898649 3.049106 3.412589 11 H 3.507841 4.304816 3.388746 3.981676 4.174169 12 C 3.051247 3.943156 3.422930 2.710593 2.894019 13 H 3.986588 4.954336 4.190085 3.506938 3.384953 14 C 2.839267 3.553441 3.566253 2.000001 2.418987 15 H 3.006127 3.402876 3.935429 2.411320 3.168100 16 H 3.652897 4.375274 4.325578 2.483113 2.567592 6 7 8 9 10 6 H 0.000000 7 C 3.562859 0.000000 8 H 3.423077 1.102760 0.000000 9 H 4.383306 1.100269 1.849327 0.000000 10 C 3.945062 1.432715 2.173256 2.171690 0.000000 11 H 4.953603 2.181144 3.052543 2.462908 1.101078 12 C 3.501251 2.426083 2.790968 3.388316 1.356403 13 H 4.301753 3.430162 3.862762 4.293591 2.139148 14 C 2.407351 2.825309 2.757925 3.911154 2.425755 15 H 2.483784 2.754521 2.258363 3.830034 2.790041 16 H 2.655858 3.911678 3.833341 4.986577 3.388202 11 12 13 14 15 11 H 0.000000 12 C 2.139218 0.000000 13 H 2.479960 1.100993 0.000000 14 C 3.429842 1.432824 2.181553 0.000000 15 H 3.862924 2.173552 3.053509 1.102882 0.000000 16 H 4.293377 2.171808 2.463553 1.100238 1.849532 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 1.421756 0.719277 -0.232986 2 1 0 2.085365 1.209506 0.498137 3 1 0 1.397802 1.217621 -1.215703 4 6 0 1.419850 -0.720902 -0.239568 5 1 0 1.388684 -1.209665 -1.226760 6 1 0 2.086014 -1.219440 0.483615 7 6 0 -0.314336 1.413475 0.476970 8 1 0 -0.168385 1.132819 1.533384 9 1 0 -0.234912 2.493557 0.282794 10 6 0 -1.289280 0.677885 -0.272071 11 1 0 -1.978171 1.238889 -0.922515 12 6 0 -1.290247 -0.678515 -0.269390 13 1 0 -1.981785 -1.241059 -0.915536 14 6 0 -0.313634 -1.411833 0.479914 15 1 0 -0.162667 -1.125536 1.534235 16 1 0 -0.236602 -2.493012 0.291130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4259889 3.8838046 2.4416952 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9224991592 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.970643343998E-01 A.U. after 11 cycles Convg = 0.3152D-08 -V/T = 1.0045 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 -0.001178535 0.022195450 0.049656522 2 1 0.000027191 -0.000022179 -0.000005912 3 1 0.000012426 -0.000059753 -0.000072108 4 6 -0.023634879 -0.008020237 0.048473146 5 1 -0.000023552 -0.000074530 0.000028381 6 1 -0.000004551 -0.000007872 -0.000068137 7 6 0.001156940 -0.022112038 -0.049663784 8 1 -0.000006121 -0.000047711 -0.000075581 9 1 -0.000001456 0.000004704 0.000001898 10 6 -0.000025920 0.000071995 0.000071333 11 1 -0.000007055 -0.000024821 0.000033521 12 6 0.000080344 -0.000049978 -0.000016085 13 1 -0.000024173 -0.000005908 -0.000071859 14 6 0.023665792 0.008117370 -0.048182996 15 1 -0.000052428 0.000019561 -0.000055965 16 1 0.000015976 0.000015944 -0.000052376 ------------------------------------------------------------------- Cartesian Forces: Max 0.049663784 RMS 0.015703487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024481041 RMS 0.004224583 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -3.52D-06 DEPred=-1.73D-06 R= 2.03D+00 SS= 1.41D+00 RLast= 1.83D-02 DXNew= 4.0363D+00 5.4803D-02 Trust test= 2.03D+00 RLast= 1.83D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00500 0.01242 0.02063 0.02684 0.02991 Eigenvalues --- 0.03222 0.03483 0.04113 0.04671 0.05346 Eigenvalues --- 0.05512 0.06152 0.06428 0.07045 0.07255 Eigenvalues --- 0.08280 0.09097 0.09372 0.09869 0.10367 Eigenvalues --- 0.11614 0.12050 0.12308 0.12791 0.13757 Eigenvalues --- 0.15564 0.25628 0.27184 0.27828 0.28849 Eigenvalues --- 0.30961 0.33128 0.33289 0.33862 0.33974 Eigenvalues --- 0.34600 0.42704 0.43845 0.50342 0.71883 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.52324247D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85905 -1.46553 0.72515 -0.10970 -0.00896 Iteration 1 RMS(Cart)= 0.00063094 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000335 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08320 0.00385 0.00007 0.00003 0.00010 2.08330 R2 2.08269 0.00355 -0.00006 -0.00003 -0.00009 2.08260 R3 2.72158 0.00370 -0.00017 0.00005 -0.00012 2.72145 R4 3.77944 -0.01915 0.00001 0.00000 0.00000 3.77944 R5 4.55876 -0.00920 -0.00110 -0.00044 -0.00154 4.55722 R6 5.12425 -0.00875 -0.00026 0.00042 0.00016 5.12440 R7 4.55130 -0.00888 -0.00077 0.00004 -0.00071 4.55059 R8 4.56474 -0.00765 0.00107 0.00054 0.00162 4.56636 R9 5.47765 -0.00123 0.00061 0.00081 0.00142 5.47907 R10 2.08248 0.00571 -0.00008 0.00007 -0.00002 2.08246 R11 2.08325 0.00001 0.00008 -0.00001 0.00007 2.08333 R12 3.77945 -0.02448 0.00000 0.00000 0.00000 3.77946 R13 4.55673 -0.01018 0.00005 0.00001 0.00008 4.55681 R14 5.46890 -0.00566 -0.00099 0.00028 -0.00071 5.46819 R15 4.57122 -0.01108 -0.00105 -0.00013 -0.00117 4.57005 R16 2.08391 0.00262 -0.00006 0.00004 -0.00002 2.08390 R17 2.07921 0.00000 0.00002 0.00000 0.00003 2.07924 R18 2.70744 0.00119 -0.00011 0.00008 -0.00003 2.70741 R19 2.08074 -0.00002 -0.00004 -0.00002 -0.00006 2.08068 R20 2.56323 -0.00371 -0.00011 0.00016 0.00005 2.56328 R21 2.08057 0.00002 -0.00009 0.00020 0.00011 2.08068 R22 2.70765 0.00268 -0.00021 -0.00004 -0.00025 2.70740 R23 2.08414 0.00302 -0.00019 0.00000 -0.00019 2.08395 R24 2.07915 -0.00001 0.00021 -0.00023 -0.00002 2.07913 A1 1.98600 -0.00006 0.00003 0.00001 0.00004 1.98604 A2 2.03591 -0.00264 -0.00018 -0.00011 -0.00029 2.03562 A3 1.40499 0.00205 -0.00060 0.00008 -0.00052 1.40447 A4 2.23724 0.00423 -0.00043 -0.00002 -0.00046 2.23678 A5 2.03539 -0.00113 0.00005 -0.00001 0.00004 2.03543 A6 2.16644 0.00573 0.00077 0.00046 0.00122 2.16767 A7 1.92577 -0.00186 -0.00001 -0.00018 -0.00019 1.92558 A8 1.74558 -0.00267 -0.00019 -0.00039 -0.00058 1.74500 A9 1.55414 -0.00170 0.00020 -0.00003 0.00017 1.55431 A10 0.86867 0.00199 0.00023 -0.00004 0.00018 0.86886 A11 2.03493 -0.00199 0.00066 -0.00010 0.00056 2.03549 A12 2.03580 -0.00063 0.00000 -0.00003 -0.00003 2.03577 A13 1.92300 0.00040 0.00014 0.00013 0.00027 1.92326 A14 1.73687 -0.00168 0.00054 0.00026 0.00080 1.73767 A15 1.98687 0.00004 -0.00068 -0.00005 -0.00072 1.98615 A16 2.17243 0.00617 -0.00082 -0.00012 -0.00094 2.17149 A17 1.70271 -0.00087 0.00038 0.00021 0.00059 1.70330 A18 1.40821 -0.00086 0.00013 0.00012 0.00025 1.40846 A19 1.21155 -0.00371 -0.00003 -0.00002 -0.00005 1.21151 A20 1.78792 -0.00072 0.00064 -0.00003 0.00061 1.78853 A21 0.78565 0.00296 -0.00002 -0.00005 -0.00007 0.78558 A22 1.40824 0.00208 -0.00073 -0.00014 -0.00088 1.40736 A23 1.58356 -0.00087 0.00045 -0.00011 0.00034 1.58390 A24 2.26416 0.00514 0.00005 0.00020 0.00024 2.26440 A25 2.16138 0.00512 -0.00081 -0.00030 -0.00111 2.16027 A26 1.47541 -0.00151 0.00080 0.00013 0.00093 1.47634 A27 1.99253 -0.00057 -0.00029 0.00018 -0.00011 1.99242 A28 2.04906 -0.00162 0.00053 -0.00017 0.00037 2.04942 A29 2.04976 -0.00195 -0.00019 0.00005 -0.00014 2.04962 A30 2.24753 0.00031 0.00041 0.00010 0.00051 2.24804 A31 1.58675 0.00019 -0.00049 -0.00004 -0.00053 1.58621 A32 1.86796 -0.00023 0.00048 0.00021 0.00069 1.86864 A33 1.75942 -0.00012 -0.00076 -0.00022 -0.00098 1.75844 A34 2.06349 0.00211 0.00035 -0.00006 0.00030 2.06379 A35 2.10933 -0.00304 -0.00016 -0.00003 -0.00019 2.10913 A36 2.10624 0.00071 -0.00022 0.00009 -0.00013 2.10611 A37 1.75404 0.00143 0.00100 0.00013 0.00113 1.75517 A38 1.86869 -0.00104 -0.00053 -0.00031 -0.00084 1.86784 A39 2.10625 0.00021 -0.00020 0.00010 -0.00010 2.10615 A40 2.10871 -0.00335 0.00040 -0.00011 0.00029 2.10900 A41 2.06409 0.00302 -0.00016 -0.00002 -0.00018 2.06391 A42 1.79860 0.00326 -0.00044 0.00014 -0.00030 1.79829 A43 1.78961 -0.00141 -0.00033 -0.00022 -0.00055 1.78906 A44 2.16089 0.00834 0.00005 0.00003 0.00007 2.16097 A45 1.48248 -0.00243 -0.00081 -0.00035 -0.00116 1.48132 A46 2.04921 -0.00356 0.00044 0.00001 0.00045 2.04966 A47 2.04983 -0.00180 0.00020 -0.00012 0.00007 2.04990 A48 1.99275 0.00053 -0.00019 0.00016 -0.00004 1.99270 D1 -2.43449 0.00569 -0.00020 0.00017 -0.00003 -2.43452 D2 -0.00524 0.00223 -0.00050 -0.00008 -0.00058 -0.00582 D3 1.91372 0.00103 0.00007 0.00026 0.00032 1.91404 D4 1.46586 0.00036 -0.00008 0.00018 0.00009 1.46595 D5 -0.00599 0.00051 -0.00033 0.00003 -0.00029 -0.00629 D6 2.42326 -0.00295 -0.00063 -0.00022 -0.00084 2.42242 D7 -1.94097 -0.00414 -0.00006 0.00011 0.00006 -1.94091 D8 -2.38883 -0.00482 -0.00021 0.00004 -0.00017 -2.38900 D9 1.92626 0.00406 0.00051 0.00033 0.00083 1.92709 D10 -1.92767 0.00060 0.00021 0.00007 0.00028 -1.92739 D11 -0.00872 -0.00059 0.00078 0.00041 0.00119 -0.00753 D12 -0.45657 -0.00127 0.00063 0.00033 0.00096 -0.45562 D13 2.37697 0.00502 0.00059 0.00029 0.00088 2.37784 D14 -1.47696 0.00155 0.00029 0.00004 0.00033 -1.47664 D15 0.44199 0.00036 0.00086 0.00037 0.00123 0.44322 D16 -0.00586 -0.00031 0.00071 0.00029 0.00100 -0.00486 D17 1.52548 0.00292 0.00027 0.00027 0.00054 1.52602 D18 -2.32845 -0.00055 -0.00003 0.00002 -0.00001 -2.32846 D19 -0.40950 -0.00174 0.00054 0.00035 0.00090 -0.40860 D20 -0.85735 -0.00241 0.00039 0.00028 0.00067 -0.85669 D21 -2.99680 -0.00055 -0.00063 -0.00038 -0.00101 -2.99780 D22 1.82600 0.00082 0.00001 -0.00039 -0.00039 1.82561 D23 -2.15575 0.00232 -0.00055 -0.00023 -0.00079 -2.15654 D24 -2.29490 -0.00224 -0.00027 -0.00058 -0.00086 -2.29576 D25 0.00654 -0.00074 -0.00084 -0.00042 -0.00127 0.00527 D26 2.17317 0.00027 0.00021 -0.00010 0.00011 2.17328 D27 -1.80857 0.00177 -0.00036 0.00006 -0.00030 -1.80887 D28 -1.93527 -0.00279 -0.00013 -0.00023 -0.00036 -1.93563 D29 -1.53921 -0.00138 0.00025 -0.00008 0.00018 -1.53903 D30 2.29519 0.00223 0.00030 0.00016 0.00045 2.29565 D31 0.63558 0.00023 0.00103 0.00009 0.00112 0.63670 D32 0.87457 0.00260 -0.00060 -0.00028 -0.00088 0.87369 D33 3.01136 0.00137 -0.00070 -0.00045 -0.00116 3.01021 D34 3.00480 0.00159 -0.00035 -0.00015 -0.00051 3.00429 D35 -1.14160 0.00036 -0.00046 -0.00032 -0.00078 -1.14238 D36 1.14798 0.00200 -0.00126 -0.00030 -0.00156 1.14641 D37 -2.92126 0.00250 -0.00121 -0.00026 -0.00147 -2.92273 D38 -2.14737 0.00082 -0.00021 -0.00014 -0.00036 -2.14774 D39 0.89734 -0.00161 -0.00052 -0.00018 -0.00071 0.89663 D40 2.37001 -0.00426 0.00032 0.00009 0.00041 2.37042 D41 -0.86846 -0.00669 0.00001 0.00005 0.00006 -0.86840 D42 -0.10955 0.00220 0.00034 -0.00006 0.00027 -0.10927 D43 2.93517 -0.00023 0.00003 -0.00010 -0.00007 2.93510 D44 -0.35797 -0.00138 0.00060 0.00028 0.00089 -0.35709 D45 -2.40342 -0.00126 0.00062 0.00052 0.00115 -2.40227 D46 0.63881 -0.00259 0.00105 0.00021 0.00126 0.64006 D47 -0.00612 -0.00030 0.00066 0.00029 0.00095 -0.00517 D48 -2.05156 -0.00017 0.00067 0.00054 0.00121 -2.05035 D49 0.99066 -0.00151 0.00110 0.00022 0.00132 0.99198 D50 -0.99983 0.00211 0.00085 0.00049 0.00133 -0.99850 D51 -3.04527 0.00224 0.00086 0.00073 0.00159 -3.04368 D52 -0.00305 0.00090 0.00129 0.00041 0.00170 -0.00135 D53 2.04251 -0.00031 0.00056 0.00044 0.00100 2.04351 D54 -0.00293 -0.00018 0.00058 0.00068 0.00126 -0.00167 D55 3.03929 -0.00152 0.00101 0.00036 0.00137 3.04066 D56 -0.98503 -0.00113 -0.00075 -0.00009 -0.00084 -0.98587 D57 0.86643 0.00637 -0.00073 0.00002 -0.00071 0.86572 D58 -2.93645 -0.00073 -0.00015 0.00015 0.00000 -2.93645 D59 2.05954 -0.00258 -0.00034 -0.00039 -0.00072 2.05881 D60 -2.37218 0.00492 -0.00031 -0.00028 -0.00060 -2.37279 D61 0.10812 -0.00218 0.00027 -0.00016 0.00011 0.10823 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002939 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-9.797782D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085234 -1.138010 -1.695811 2 1 0 3.168168 -1.339455 -1.740873 3 1 0 1.774079 -0.249497 -2.268764 4 6 0 1.212740 -2.282219 -1.755115 5 1 0 0.300178 -2.176401 -2.363736 6 1 0 1.696570 -3.268594 -1.846594 7 6 0 2.042927 -0.325988 0.131429 8 1 0 2.592909 -1.121242 0.661664 9 1 0 2.616736 0.602454 -0.007729 10 6 0 0.641064 -0.201655 0.399666 11 1 0 0.228126 0.806773 0.557337 12 6 0 -0.175663 -1.283372 0.347212 13 1 0 -1.264823 -1.170983 0.463006 14 6 0 0.341515 -2.578911 0.020539 15 1 0 1.233944 -2.922990 0.569453 16 1 0 -0.385717 -3.374284 -0.200843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102433 0.000000 3 H 1.102065 1.846663 0.000000 4 C 1.440131 2.170877 2.170460 0.000000 5 H 2.170439 3.051853 2.427831 1.101992 0.000000 6 H 2.170987 2.428653 3.049456 1.102449 1.846681 7 C 1.999993 2.408069 2.416413 2.841672 3.561889 8 H 2.411577 2.480066 3.165096 3.015553 3.939927 9 H 2.482202 2.660616 2.558939 3.653204 4.317319 10 C 2.711717 3.501821 2.899401 3.049368 3.413535 11 H 3.508234 4.304871 3.390062 3.982308 4.175786 12 C 3.050693 3.942645 3.422531 2.710192 2.893643 13 H 3.985531 4.953471 4.188869 3.506170 3.383869 14 C 2.839473 3.553701 3.566415 2.000002 2.418365 15 H 3.007036 3.403882 3.936342 2.411360 3.167478 16 H 3.652595 4.375195 4.324964 2.482627 2.565830 6 7 8 9 10 6 H 0.000000 7 C 3.562509 0.000000 8 H 3.421389 1.102751 0.000000 9 H 4.383280 1.100284 1.849265 0.000000 10 C 3.945364 1.432700 2.173472 2.171598 0.000000 11 H 4.954173 2.181295 3.052921 2.463027 1.101047 12 C 3.501307 2.425961 2.791085 3.388187 1.356431 13 H 4.301636 3.430039 3.863164 4.293386 2.139162 14 C 2.407908 2.825378 2.757646 3.911330 2.425863 15 H 2.484100 2.755129 2.258668 3.830666 2.790340 16 H 2.656236 3.911627 3.833058 4.986628 3.388284 11 12 13 14 15 11 H 0.000000 12 C 2.139135 0.000000 13 H 2.479780 1.101049 0.000000 14 C 3.429848 1.432693 2.181366 0.000000 15 H 3.863023 2.173644 3.053636 1.102781 0.000000 16 H 4.293352 2.171728 2.463343 1.100226 1.849412 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 1.420830 0.720747 -0.233569 2 1 0 2.083843 1.212017 0.497475 3 1 0 1.396796 1.218341 -1.216611 4 6 0 1.420560 -0.719374 -0.239066 5 1 0 1.390153 -1.209465 -1.225612 6 1 0 2.087578 -1.216598 0.484294 7 6 0 -0.315724 1.413146 0.477018 8 1 0 -0.168211 1.132280 1.533149 9 1 0 -0.237995 2.493449 0.283297 10 6 0 -1.290261 0.676703 -0.271688 11 1 0 -1.980350 1.236848 -0.921549 12 6 0 -1.289170 -0.679726 -0.269694 13 1 0 -1.979423 -1.242928 -0.916735 14 6 0 -0.312366 -1.412228 0.479910 15 1 0 -0.161881 -1.126380 1.534316 16 1 0 -0.233714 -2.493172 0.290513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4259014 3.8840843 2.4417681 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9234723584 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.970637801905E-01 A.U. after 10 cycles Convg = 0.2727D-08 -V/T = 1.0045 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 -0.001101930 0.022152795 0.049635078 2 1 0.000013310 -0.000003175 -0.000025507 3 1 0.000000798 -0.000020395 -0.000035322 4 6 -0.023668951 -0.008098146 0.048394015 5 1 -0.000020449 -0.000009264 0.000000816 6 1 0.000002116 0.000004192 -0.000011063 7 6 0.001147017 -0.022055348 -0.049638627 8 1 -0.000023840 -0.000043496 -0.000028950 9 1 -0.000002257 -0.000010111 -0.000025236 10 6 -0.000026185 -0.000008928 0.000020721 11 1 0.000006900 -0.000001014 0.000011039 12 6 -0.000002969 0.000017044 0.000078241 13 1 0.000003370 -0.000003405 -0.000047147 14 6 0.023687617 0.008053421 -0.048287007 15 1 -0.000007662 0.000025253 -0.000014441 16 1 -0.000006885 0.000000575 -0.000026611 ------------------------------------------------------------------- Cartesian Forces: Max 0.049638627 RMS 0.015700812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024482131 RMS 0.004224165 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -5.54D-07 DEPred=-9.80D-08 R= 5.66D+00 Trust test= 5.66D+00 RLast= 8.36D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00504 0.00881 0.02038 0.02716 0.03084 Eigenvalues --- 0.03217 0.03414 0.03659 0.04670 0.05093 Eigenvalues --- 0.05361 0.05912 0.06273 0.07012 0.07197 Eigenvalues --- 0.07917 0.08989 0.09427 0.09593 0.10488 Eigenvalues --- 0.11456 0.12079 0.12253 0.12815 0.13727 Eigenvalues --- 0.15603 0.25595 0.27148 0.27757 0.28521 Eigenvalues --- 0.31179 0.33149 0.33284 0.33862 0.34017 Eigenvalues --- 0.34599 0.42652 0.43963 0.50282 0.71825 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.51091978D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97098 -1.23670 0.26471 0.02237 -0.02135 Iteration 1 RMS(Cart)= 0.00046737 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08330 0.00383 0.00004 0.00001 0.00005 2.08335 R2 2.08260 0.00358 -0.00005 0.00002 -0.00003 2.08257 R3 2.72145 0.00373 0.00003 0.00003 0.00006 2.72151 R4 3.77944 -0.01914 0.00000 0.00000 0.00000 3.77944 R5 4.55722 -0.00918 -0.00097 -0.00013 -0.00109 4.55613 R6 5.12440 -0.00875 0.00061 0.00009 0.00071 5.12511 R7 4.55059 -0.00887 0.00023 -0.00007 0.00016 4.55075 R8 4.56636 -0.00766 0.00077 0.00035 0.00114 4.56750 R9 5.47907 -0.00125 0.00090 0.00041 0.00131 5.48038 R10 2.08246 0.00571 -0.00002 0.00008 0.00005 2.08252 R11 2.08333 0.00000 0.00001 0.00000 0.00001 2.08334 R12 3.77946 -0.02448 0.00000 0.00000 0.00000 3.77946 R13 4.55681 -0.01016 -0.00036 0.00009 -0.00026 4.55655 R14 5.46819 -0.00563 -0.00022 0.00032 0.00011 5.46830 R15 4.57005 -0.01106 -0.00085 0.00006 -0.00078 4.56927 R16 2.08390 0.00262 -0.00004 0.00004 0.00000 2.08390 R17 2.07924 -0.00001 0.00001 -0.00004 -0.00003 2.07921 R18 2.70741 0.00119 0.00002 0.00003 0.00004 2.70745 R19 2.08068 0.00000 -0.00007 0.00003 -0.00004 2.08064 R20 2.56328 -0.00372 0.00005 -0.00007 -0.00001 2.56327 R21 2.08068 -0.00001 0.00009 -0.00010 -0.00001 2.08067 R22 2.70740 0.00274 -0.00018 0.00014 -0.00004 2.70736 R23 2.08395 0.00306 -0.00017 0.00009 -0.00009 2.08387 R24 2.07913 0.00001 -0.00007 0.00011 0.00004 2.07916 A1 1.98604 -0.00006 0.00026 -0.00019 0.00006 1.98611 A2 2.03562 -0.00264 -0.00027 0.00009 -0.00018 2.03544 A3 1.40447 0.00206 0.00010 0.00007 0.00017 1.40464 A4 2.23678 0.00423 0.00002 -0.00003 -0.00001 2.23677 A5 2.03543 -0.00113 -0.00009 0.00004 -0.00004 2.03539 A6 2.16767 0.00572 0.00067 0.00026 0.00093 2.16860 A7 1.92558 -0.00186 -0.00038 -0.00010 -0.00048 1.92510 A8 1.74500 -0.00267 -0.00064 -0.00024 -0.00088 1.74412 A9 1.55431 -0.00170 -0.00007 -0.00002 -0.00010 1.55421 A10 0.86886 0.00199 0.00000 -0.00002 -0.00003 0.86883 A11 2.03549 -0.00202 0.00024 -0.00015 0.00009 2.03558 A12 2.03577 -0.00063 -0.00003 -0.00001 -0.00004 2.03573 A13 1.92326 0.00040 0.00025 0.00013 0.00038 1.92364 A14 1.73767 -0.00169 0.00046 0.00019 0.00064 1.73832 A15 1.98615 0.00007 -0.00036 0.00005 -0.00031 1.98584 A16 2.17149 0.00619 -0.00057 0.00002 -0.00055 2.17094 A17 1.70330 -0.00088 0.00042 0.00001 0.00043 1.70373 A18 1.40846 -0.00088 0.00028 -0.00005 0.00023 1.40870 A19 1.21151 -0.00370 0.00011 -0.00009 0.00002 1.21153 A20 1.78853 -0.00073 0.00003 -0.00007 -0.00003 1.78850 A21 0.78558 0.00296 -0.00002 -0.00007 -0.00010 0.78548 A22 1.40736 0.00209 -0.00043 0.00005 -0.00039 1.40698 A23 1.58390 -0.00089 -0.00004 -0.00019 -0.00023 1.58368 A24 2.26440 0.00514 0.00030 0.00008 0.00037 2.26477 A25 2.16027 0.00514 -0.00060 -0.00010 -0.00071 2.15956 A26 1.47634 -0.00152 0.00032 0.00002 0.00034 1.47668 A27 1.99242 -0.00056 0.00016 0.00010 0.00026 1.99268 A28 2.04942 -0.00164 0.00004 -0.00013 -0.00009 2.04934 A29 2.04962 -0.00194 -0.00007 0.00008 0.00001 2.04963 A30 2.24804 0.00030 0.00012 0.00007 0.00018 2.24822 A31 1.58621 0.00021 -0.00015 0.00003 -0.00011 1.58610 A32 1.86864 -0.00024 0.00026 0.00011 0.00037 1.86901 A33 1.75844 -0.00011 -0.00042 -0.00005 -0.00047 1.75797 A34 2.06379 0.00210 0.00008 -0.00003 0.00005 2.06384 A35 2.10913 -0.00302 -0.00020 0.00004 -0.00016 2.10897 A36 2.10611 0.00071 0.00011 -0.00001 0.00010 2.10621 A37 1.75517 0.00141 0.00045 0.00001 0.00046 1.75563 A38 1.86784 -0.00102 -0.00072 -0.00001 -0.00073 1.86711 A39 2.10615 0.00020 0.00005 -0.00003 0.00002 2.10617 A40 2.10900 -0.00337 0.00003 0.00000 0.00004 2.10903 A41 2.06391 0.00304 -0.00013 0.00002 -0.00012 2.06379 A42 1.79829 0.00326 0.00007 0.00002 0.00009 1.79838 A43 1.78906 -0.00139 -0.00040 -0.00004 -0.00043 1.78862 A44 2.16097 0.00834 -0.00012 0.00003 -0.00009 2.16088 A45 1.48132 -0.00241 -0.00066 -0.00012 -0.00077 1.48055 A46 2.04966 -0.00358 0.00011 -0.00011 0.00000 2.04967 A47 2.04990 -0.00180 0.00013 -0.00003 0.00010 2.05001 A48 1.99270 0.00055 0.00006 0.00013 0.00019 1.99289 D1 -2.43452 0.00569 0.00008 0.00023 0.00030 -2.43422 D2 -0.00582 0.00224 -0.00028 0.00011 -0.00017 -0.00599 D3 1.91404 0.00104 0.00040 0.00020 0.00060 1.91464 D4 1.46595 0.00036 0.00025 0.00015 0.00040 1.46635 D5 -0.00629 0.00052 0.00005 0.00007 0.00012 -0.00616 D6 2.42242 -0.00293 -0.00031 -0.00005 -0.00035 2.42207 D7 -1.94091 -0.00413 0.00037 0.00004 0.00042 -1.94049 D8 -2.38900 -0.00481 0.00023 -0.00001 0.00022 -2.38878 D9 1.92709 0.00405 0.00034 0.00029 0.00063 1.92772 D10 -1.92739 0.00060 -0.00002 0.00017 0.00016 -1.92723 D11 -0.00753 -0.00060 0.00066 0.00026 0.00092 -0.00661 D12 -0.45562 -0.00128 0.00051 0.00021 0.00072 -0.45489 D13 2.37784 0.00500 0.00032 0.00025 0.00056 2.37841 D14 -1.47664 0.00155 -0.00004 0.00013 0.00009 -1.47655 D15 0.44322 0.00035 0.00063 0.00022 0.00085 0.44408 D16 -0.00486 -0.00033 0.00049 0.00016 0.00066 -0.00421 D17 1.52602 0.00291 0.00022 0.00024 0.00046 1.52648 D18 -2.32846 -0.00054 -0.00014 0.00012 -0.00002 -2.32847 D19 -0.40860 -0.00174 0.00054 0.00021 0.00075 -0.40785 D20 -0.85669 -0.00242 0.00040 0.00015 0.00055 -0.85613 D21 -2.99780 -0.00055 -0.00060 -0.00025 -0.00085 -2.99866 D22 1.82561 0.00081 -0.00031 -0.00040 -0.00071 1.82490 D23 -2.15654 0.00231 -0.00022 -0.00033 -0.00055 -2.15709 D24 -2.29576 -0.00225 -0.00073 -0.00032 -0.00105 -2.29681 D25 0.00527 -0.00074 -0.00064 -0.00024 -0.00088 0.00439 D26 2.17328 0.00026 0.00006 -0.00003 0.00003 2.17331 D27 -1.80887 0.00177 0.00015 0.00005 0.00019 -1.80868 D28 -1.93563 -0.00278 -0.00060 -0.00006 -0.00066 -1.93629 D29 -1.53903 -0.00137 -0.00002 -0.00006 -0.00008 -1.53911 D30 2.29565 0.00223 0.00020 0.00007 0.00028 2.29592 D31 0.63670 0.00021 0.00039 0.00009 0.00047 0.63717 D32 0.87369 0.00260 -0.00050 -0.00028 -0.00078 0.87292 D33 3.01021 0.00137 -0.00049 -0.00032 -0.00081 3.00940 D34 3.00429 0.00158 -0.00022 -0.00023 -0.00046 3.00384 D35 -1.14238 0.00036 -0.00021 -0.00027 -0.00049 -1.14286 D36 1.14641 0.00202 -0.00079 -0.00009 -0.00088 1.14553 D37 -2.92273 0.00252 -0.00083 -0.00012 -0.00095 -2.92369 D38 -2.14774 0.00082 -0.00001 0.00001 -0.00001 -2.14775 D39 0.89663 -0.00161 -0.00016 0.00008 -0.00009 0.89654 D40 2.37042 -0.00426 0.00038 0.00000 0.00039 2.37081 D41 -0.86840 -0.00669 0.00023 0.00007 0.00031 -0.86809 D42 -0.10927 0.00220 0.00013 -0.00012 0.00000 -0.10927 D43 2.93510 -0.00023 -0.00002 -0.00005 -0.00008 2.93502 D44 -0.35709 -0.00138 0.00046 0.00015 0.00061 -0.35647 D45 -2.40227 -0.00126 0.00102 0.00016 0.00118 -2.40109 D46 0.64006 -0.00260 0.00043 0.00006 0.00050 0.64056 D47 -0.00517 -0.00029 0.00051 0.00016 0.00067 -0.00450 D48 -2.05035 -0.00017 0.00106 0.00017 0.00123 -2.04912 D49 0.99198 -0.00151 0.00047 0.00008 0.00055 0.99253 D50 -0.99850 0.00210 0.00072 0.00019 0.00092 -0.99758 D51 -3.04368 0.00222 0.00128 0.00021 0.00148 -3.04220 D52 -0.00135 0.00088 0.00069 0.00011 0.00080 -0.00055 D53 2.04351 -0.00031 0.00056 0.00027 0.00083 2.04434 D54 -0.00167 -0.00019 0.00112 0.00028 0.00140 -0.00028 D55 3.04066 -0.00154 0.00053 0.00018 0.00071 3.04137 D56 -0.98587 -0.00112 -0.00020 0.00008 -0.00012 -0.98599 D57 0.86572 0.00637 -0.00030 0.00009 -0.00022 0.86550 D58 -2.93645 -0.00074 0.00017 0.00012 0.00030 -2.93615 D59 2.05881 -0.00257 -0.00077 -0.00002 -0.00079 2.05802 D60 -2.37279 0.00492 -0.00086 -0.00001 -0.00088 -2.37367 D61 0.10823 -0.00219 -0.00039 0.00002 -0.00036 0.10787 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001944 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-7.037004D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085128 -1.137688 -1.696052 2 1 0 3.168130 -1.338864 -1.741407 3 1 0 1.773453 -0.249597 -2.269342 4 6 0 1.213103 -2.282327 -1.754704 5 1 0 0.300398 -2.177303 -2.363300 6 1 0 1.697377 -3.268490 -1.846182 7 6 0 2.042881 -0.326116 0.131389 8 1 0 2.592686 -1.121999 0.660865 9 1 0 2.616869 0.602231 -0.007537 10 6 0 0.641107 -0.201572 0.400120 11 1 0 0.228407 0.806841 0.558366 12 6 0 -0.175726 -1.283180 0.347300 13 1 0 -1.264971 -1.170616 0.462061 14 6 0 0.341359 -2.578760 0.020739 15 1 0 1.233628 -2.922911 0.569777 16 1 0 -0.385841 -3.374021 -0.201251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102462 0.000000 3 H 1.102048 1.846711 0.000000 4 C 1.440162 2.170813 2.170446 0.000000 5 H 2.170548 3.051822 2.427914 1.102020 0.000000 6 H 2.170992 2.428486 3.049355 1.102455 1.846524 7 C 1.999993 2.408155 2.417014 2.841239 3.561827 8 H 2.410999 2.479733 3.165177 3.014064 3.938759 9 H 2.482166 2.660460 2.559830 3.652921 4.317577 10 C 2.712092 3.502201 2.900093 3.049588 3.414101 11 H 3.508704 4.305227 3.391042 3.982823 4.176892 12 C 3.050888 3.942990 3.422632 2.710270 2.893700 13 H 3.985185 4.953379 4.188181 3.505824 3.383262 14 C 2.839857 3.554312 3.566562 2.000002 2.417951 15 H 3.007666 3.404861 3.936829 2.411220 3.166985 16 H 3.652575 4.375461 4.324532 2.482264 2.564667 6 7 8 9 10 6 H 0.000000 7 C 3.561983 0.000000 8 H 3.419690 1.102751 0.000000 9 H 4.382757 1.100269 1.849410 0.000000 10 C 3.945575 1.432723 2.173438 2.171616 0.000000 11 H 4.954598 2.181334 3.052990 2.463100 1.101027 12 C 3.501618 2.425862 2.790772 3.388108 1.356423 13 H 4.301693 3.429929 3.863082 4.293273 2.139164 14 C 2.408299 2.825212 2.756880 3.911196 2.425861 15 H 2.484219 2.755072 2.258012 3.830572 2.790261 16 H 2.656451 3.911402 3.832293 4.986419 3.388319 11 12 13 14 15 11 H 0.000000 12 C 2.139173 0.000000 13 H 2.479877 1.101043 0.000000 14 C 3.429883 1.432671 2.181268 0.000000 15 H 3.862856 2.173590 3.053709 1.102736 0.000000 16 H 4.293475 2.171790 2.463299 1.100245 1.849504 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 1.421340 0.720100 -0.233965 2 1 0 2.084815 1.211196 0.496821 3 1 0 1.397704 1.217108 -1.217293 4 6 0 1.420146 -0.720054 -0.238652 5 1 0 1.389626 -1.210781 -1.224910 6 1 0 2.087057 -1.217260 0.484826 7 6 0 -0.314779 1.413110 0.477093 8 1 0 -0.166672 1.131455 1.532932 9 1 0 -0.236506 2.493424 0.283740 10 6 0 -1.290160 0.677502 -0.271378 11 1 0 -1.980274 1.238228 -0.920677 12 6 0 -1.289633 -0.678921 -0.269818 13 1 0 -1.979515 -1.241647 -0.917658 14 6 0 -0.313342 -1.412101 0.479748 15 1 0 -0.162824 -1.126554 1.534183 16 1 0 -0.234846 -2.492991 0.289866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4263400 3.8836812 2.4416549 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9233025026 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.970635644300E-01 A.U. after 9 cycles Convg = 0.5722D-08 -V/T = 1.0045 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 -0.001134560 0.022076518 0.049654019 2 1 -0.000000643 0.000015623 -0.000020859 3 1 0.000001253 -0.000002811 -0.000007577 4 6 -0.023696726 -0.008075797 0.048309816 5 1 -0.000004872 0.000010630 -0.000006352 6 1 0.000002579 0.000003823 0.000024734 7 6 0.001145045 -0.022041705 -0.049644930 8 1 -0.000006816 -0.000020459 -0.000000709 9 1 0.000004623 -0.000009995 -0.000014148 10 6 0.000014832 -0.000019820 -0.000015581 11 1 0.000001682 0.000006226 -0.000001821 12 6 -0.000038504 0.000013416 0.000038018 13 1 -0.000000199 -0.000001618 -0.000001241 14 6 0.023712496 0.008032756 -0.048327455 15 1 0.000001954 0.000004641 0.000011037 16 1 -0.000002146 0.000008573 0.000003050 ------------------------------------------------------------------- Cartesian Forces: Max 0.049654019 RMS 0.015698260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024481820 RMS 0.004223013 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -2.16D-07 DEPred=-7.04D-08 R= 3.07D+00 Trust test= 3.07D+00 RLast= 6.14D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00482 0.00721 0.01995 0.02340 0.02856 Eigenvalues --- 0.03329 0.03421 0.03934 0.04532 0.04703 Eigenvalues --- 0.05386 0.05870 0.06222 0.06978 0.07135 Eigenvalues --- 0.07756 0.08798 0.09182 0.09625 0.10132 Eigenvalues --- 0.11476 0.12108 0.12286 0.12688 0.13693 Eigenvalues --- 0.15758 0.25559 0.27114 0.27766 0.28567 Eigenvalues --- 0.31087 0.33158 0.33312 0.33866 0.34016 Eigenvalues --- 0.34611 0.42807 0.43868 0.50274 0.71793 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.50210796D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49061 -0.70667 0.22705 -0.00512 -0.00586 Iteration 1 RMS(Cart)= 0.00019487 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08335 0.00382 0.00001 0.00000 0.00000 2.08335 R2 2.08257 0.00359 0.00000 -0.00001 -0.00001 2.08256 R3 2.72151 0.00372 0.00005 -0.00002 0.00003 2.72154 R4 3.77944 -0.01913 0.00000 0.00000 0.00000 3.77944 R5 4.55613 -0.00916 -0.00025 -0.00007 -0.00031 4.55582 R6 5.12511 -0.00876 0.00031 -0.00009 0.00023 5.12534 R7 4.55075 -0.00888 0.00014 -0.00005 0.00010 4.55086 R8 4.56750 -0.00766 0.00026 0.00014 0.00041 4.56790 R9 5.48038 -0.00127 0.00041 -0.00005 0.00036 5.48074 R10 2.08252 0.00570 0.00003 0.00001 0.00004 2.08255 R11 2.08334 0.00000 -0.00001 -0.00001 -0.00002 2.08332 R12 3.77946 -0.02448 0.00000 0.00000 0.00000 3.77946 R13 4.55655 -0.01015 -0.00011 0.00006 -0.00004 4.55650 R14 5.46830 -0.00562 0.00027 -0.00001 0.00026 5.46856 R15 4.56927 -0.01105 -0.00012 -0.00008 -0.00019 4.56907 R16 2.08390 0.00261 0.00001 0.00001 0.00002 2.08392 R17 2.07921 0.00000 -0.00002 -0.00001 -0.00003 2.07918 R18 2.70745 0.00119 0.00002 -0.00001 0.00002 2.70747 R19 2.08064 0.00000 0.00000 0.00001 0.00001 2.08064 R20 2.56327 -0.00370 -0.00002 0.00003 0.00002 2.56329 R21 2.08067 0.00000 -0.00003 0.00003 0.00000 2.08067 R22 2.70736 0.00275 0.00003 0.00000 0.00003 2.70739 R23 2.08387 0.00307 0.00000 0.00000 0.00000 2.08387 R24 2.07916 -0.00001 0.00002 -0.00005 -0.00003 2.07914 A1 1.98611 -0.00007 0.00002 -0.00009 -0.00007 1.98604 A2 2.03544 -0.00263 -0.00003 0.00006 0.00004 2.03548 A3 1.40464 0.00205 0.00013 0.00005 0.00018 1.40482 A4 2.23677 0.00423 0.00004 0.00002 0.00005 2.23682 A5 2.03539 -0.00112 -0.00003 0.00002 -0.00001 2.03538 A6 2.16860 0.00570 0.00023 0.00012 0.00035 2.16895 A7 1.92510 -0.00185 -0.00017 -0.00007 -0.00024 1.92487 A8 1.74412 -0.00265 -0.00028 -0.00014 -0.00043 1.74369 A9 1.55421 -0.00169 -0.00006 -0.00002 -0.00007 1.55414 A10 0.86883 0.00199 -0.00004 0.00002 -0.00003 0.86880 A11 2.03558 -0.00203 -0.00007 -0.00003 -0.00010 2.03548 A12 2.03573 -0.00063 -0.00001 -0.00001 -0.00002 2.03571 A13 1.92364 0.00039 0.00011 0.00008 0.00019 1.92384 A14 1.73832 -0.00169 0.00015 0.00012 0.00027 1.73859 A15 1.98584 0.00008 0.00001 0.00005 0.00005 1.98590 A16 2.17094 0.00620 -0.00007 -0.00006 -0.00014 2.17080 A17 1.70373 -0.00089 0.00008 -0.00005 0.00003 1.70376 A18 1.40870 -0.00089 0.00003 -0.00007 -0.00004 1.40866 A19 1.21153 -0.00370 0.00000 -0.00001 -0.00001 1.21152 A20 1.78850 -0.00073 -0.00010 -0.00003 -0.00013 1.78837 A21 0.78548 0.00296 -0.00003 -0.00003 -0.00007 0.78541 A22 1.40698 0.00210 -0.00005 0.00004 -0.00001 1.40697 A23 1.58368 -0.00088 -0.00015 -0.00012 -0.00027 1.58341 A24 2.26477 0.00512 0.00014 -0.00001 0.00012 2.26490 A25 2.15956 0.00515 -0.00015 -0.00004 -0.00019 2.15937 A26 1.47668 -0.00152 0.00001 0.00004 0.00005 1.47673 A27 1.99268 -0.00057 0.00013 0.00001 0.00014 1.99282 A28 2.04934 -0.00163 -0.00011 0.00001 -0.00010 2.04924 A29 2.04963 -0.00193 0.00003 0.00005 0.00008 2.04971 A30 2.24822 0.00030 0.00002 -0.00001 0.00001 2.24824 A31 1.58610 0.00021 0.00003 0.00004 0.00008 1.58618 A32 1.86901 -0.00025 0.00008 0.00000 0.00008 1.86909 A33 1.75797 -0.00010 -0.00006 0.00000 -0.00006 1.75791 A34 2.06384 0.00210 -0.00003 0.00000 -0.00003 2.06381 A35 2.10897 -0.00301 -0.00003 0.00003 0.00000 2.10897 A36 2.10621 0.00071 0.00007 -0.00003 0.00004 2.10625 A37 1.75563 0.00140 0.00002 -0.00001 0.00001 1.75563 A38 1.86711 -0.00101 -0.00015 0.00004 -0.00011 1.86700 A39 2.10617 0.00020 0.00003 0.00005 0.00007 2.10624 A40 2.10903 -0.00337 -0.00003 -0.00005 -0.00008 2.10895 A41 2.06379 0.00305 -0.00002 0.00001 -0.00001 2.06378 A42 1.79838 0.00326 0.00011 0.00000 0.00011 1.79849 A43 1.78862 -0.00137 -0.00010 0.00005 -0.00005 1.78857 A44 2.16088 0.00834 -0.00005 0.00005 0.00000 2.16087 A45 1.48055 -0.00239 -0.00015 -0.00001 -0.00016 1.48039 A46 2.04967 -0.00357 -0.00009 -0.00002 -0.00011 2.04955 A47 2.05001 -0.00181 0.00003 -0.00006 -0.00003 2.04998 A48 1.99289 0.00054 0.00010 0.00002 0.00012 1.99301 D1 -2.43422 0.00569 0.00014 0.00013 0.00026 -2.43395 D2 -0.00599 0.00225 0.00004 0.00016 0.00020 -0.00579 D3 1.91464 0.00104 0.00021 0.00015 0.00035 1.91499 D4 1.46635 0.00036 0.00015 0.00013 0.00028 1.46663 D5 -0.00616 0.00052 0.00010 0.00009 0.00019 -0.00598 D6 2.42207 -0.00292 0.00000 0.00011 0.00012 2.42219 D7 -1.94049 -0.00413 0.00017 0.00010 0.00027 -1.94022 D8 -2.38878 -0.00482 0.00012 0.00008 0.00020 -2.38857 D9 1.92772 0.00405 0.00016 0.00017 0.00033 1.92805 D10 -1.92723 0.00061 0.00007 0.00019 0.00026 -1.92697 D11 -0.00661 -0.00060 0.00023 0.00018 0.00041 -0.00619 D12 -0.45489 -0.00129 0.00018 0.00016 0.00034 -0.45455 D13 2.37841 0.00500 0.00013 0.00014 0.00026 2.37867 D14 -1.47655 0.00156 0.00003 0.00016 0.00019 -1.47635 D15 0.44408 0.00035 0.00020 0.00015 0.00035 0.44443 D16 -0.00421 -0.00033 0.00015 0.00013 0.00028 -0.00393 D17 1.52648 0.00291 0.00014 0.00010 0.00023 1.52671 D18 -2.32847 -0.00053 0.00004 0.00012 0.00017 -2.32831 D19 -0.40785 -0.00175 0.00021 0.00011 0.00032 -0.40753 D20 -0.85613 -0.00243 0.00016 0.00009 0.00025 -0.85588 D21 -2.99866 -0.00055 -0.00022 -0.00019 -0.00041 -2.99906 D22 1.82490 0.00080 -0.00028 -0.00022 -0.00050 1.82439 D23 -2.15709 0.00230 -0.00013 -0.00023 -0.00036 -2.15745 D24 -2.29681 -0.00223 -0.00035 -0.00014 -0.00049 -2.29730 D25 0.00439 -0.00074 -0.00020 -0.00015 -0.00034 0.00405 D26 2.17331 0.00026 -0.00004 0.00004 0.00001 2.17332 D27 -1.80868 0.00176 0.00012 0.00004 0.00015 -1.80852 D28 -1.93629 -0.00277 -0.00022 -0.00009 -0.00031 -1.93660 D29 -1.53911 -0.00136 -0.00006 -0.00003 -0.00010 -1.53921 D30 2.29592 0.00223 0.00004 -0.00004 0.00000 2.29592 D31 0.63717 0.00022 0.00002 0.00005 0.00008 0.63725 D32 0.87292 0.00260 -0.00023 -0.00011 -0.00034 0.87257 D33 3.00940 0.00137 -0.00019 -0.00016 -0.00035 3.00905 D34 3.00384 0.00158 -0.00016 -0.00011 -0.00028 3.00356 D35 -1.14286 0.00035 -0.00012 -0.00016 -0.00028 -1.14314 D36 1.14553 0.00203 -0.00013 -0.00012 -0.00026 1.14528 D37 -2.92369 0.00252 -0.00016 -0.00006 -0.00022 -2.92391 D38 -2.14775 0.00082 0.00001 0.00013 0.00014 -2.14761 D39 0.89654 -0.00161 0.00004 0.00018 0.00022 0.89676 D40 2.37081 -0.00427 0.00008 0.00008 0.00016 2.37096 D41 -0.86809 -0.00670 0.00011 0.00012 0.00024 -0.86785 D42 -0.10927 0.00220 -0.00006 -0.00002 -0.00008 -0.10935 D43 2.93502 -0.00023 -0.00003 0.00003 0.00000 2.93502 D44 -0.35647 -0.00138 0.00014 0.00010 0.00024 -0.35624 D45 -2.40109 -0.00127 0.00031 0.00003 0.00034 -2.40075 D46 0.64056 -0.00261 0.00000 0.00007 0.00007 0.64063 D47 -0.00450 -0.00029 0.00015 0.00012 0.00027 -0.00423 D48 -2.04912 -0.00018 0.00032 0.00006 0.00038 -2.04874 D49 0.99253 -0.00151 0.00001 0.00009 0.00011 0.99264 D50 -0.99758 0.00210 0.00022 0.00005 0.00027 -0.99732 D51 -3.04220 0.00221 0.00039 -0.00002 0.00037 -3.04183 D52 -0.00055 0.00087 0.00008 0.00002 0.00010 -0.00045 D53 2.04434 -0.00032 0.00025 0.00010 0.00035 2.04468 D54 -0.00028 -0.00021 0.00042 0.00003 0.00045 0.00017 D55 3.04137 -0.00154 0.00011 0.00007 0.00018 3.04155 D56 -0.98599 -0.00112 0.00010 0.00002 0.00012 -0.98588 D57 0.86550 0.00638 0.00005 0.00007 0.00011 0.86561 D58 -2.93615 -0.00075 0.00013 -0.00001 0.00012 -2.93603 D59 2.05802 -0.00257 -0.00020 0.00006 -0.00014 2.05788 D60 -2.37367 0.00493 -0.00025 0.00011 -0.00015 -2.37382 D61 0.10787 -0.00220 -0.00016 0.00003 -0.00013 0.10773 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-9.588826D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1025 -DE/DX = 0.0038 ! ! R2 R(1,3) 1.102 -DE/DX = 0.0036 ! ! R3 R(1,4) 1.4402 -DE/DX = 0.0037 ! ! R4 R(1,7) 2.0 -DE/DX = -0.0191 ! ! R5 R(1,8) 2.411 -DE/DX = -0.0092 ! ! R6 R(1,10) 2.7121 -DE/DX = -0.0088 ! ! R7 R(2,7) 2.4082 -DE/DX = -0.0089 ! ! R8 R(3,7) 2.417 -DE/DX = -0.0077 ! ! R9 R(3,10) 2.9001 -DE/DX = -0.0013 ! ! R10 R(4,5) 1.102 -DE/DX = 0.0057 ! ! R11 R(4,6) 1.1025 -DE/DX = 0.0 ! ! R12 R(4,14) 2.0 -DE/DX = -0.0245 ! ! R13 R(4,15) 2.4112 -DE/DX = -0.0102 ! ! R14 R(5,12) 2.8937 -DE/DX = -0.0056 ! ! R15 R(5,14) 2.418 -DE/DX = -0.0111 ! ! R16 R(7,8) 1.1028 -DE/DX = 0.0026 ! ! R17 R(7,9) 1.1003 -DE/DX = 0.0 ! ! R18 R(7,10) 1.4327 -DE/DX = 0.0012 ! ! R19 R(10,11) 1.101 -DE/DX = 0.0 ! ! R20 R(10,12) 1.3564 -DE/DX = -0.0037 ! ! R21 R(12,13) 1.101 -DE/DX = 0.0 ! ! R22 R(12,14) 1.4327 -DE/DX = 0.0028 ! ! R23 R(14,15) 1.1027 -DE/DX = 0.0031 ! ! R24 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.7955 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 116.6223 -DE/DX = -0.0026 ! ! A3 A(2,1,8) 80.4797 -DE/DX = 0.0021 ! ! A4 A(2,1,10) 128.1573 -DE/DX = 0.0042 ! ! A5 A(3,1,4) 116.6193 -DE/DX = -0.0011 ! ! A6 A(3,1,8) 124.2517 -DE/DX = 0.0057 ! ! A7 A(4,1,7) 110.3003 -DE/DX = -0.0018 ! ! A8 A(4,1,8) 99.9305 -DE/DX = -0.0027 ! ! A9 A(4,1,10) 89.05 -DE/DX = -0.0017 ! ! A10 A(8,1,10) 49.7804 -DE/DX = 0.002 ! ! A11 A(1,4,5) 116.6303 -DE/DX = -0.002 ! ! A12 A(1,4,6) 116.6385 -DE/DX = -0.0006 ! ! A13 A(1,4,14) 110.2166 -DE/DX = 0.0004 ! ! A14 A(1,4,15) 99.5982 -DE/DX = -0.0017 ! ! A15 A(5,4,6) 113.7804 -DE/DX = 0.0001 ! ! A16 A(5,4,15) 124.3854 -DE/DX = 0.0062 ! ! A17 A(6,4,14) 97.6166 -DE/DX = -0.0009 ! ! A18 A(6,4,15) 80.7123 -DE/DX = -0.0009 ! ! A19 A(4,5,12) 69.4153 -DE/DX = -0.0037 ! ! A20 A(1,7,9) 102.4736 -DE/DX = -0.0007 ! ! A21 A(2,7,3) 45.0046 -DE/DX = 0.003 ! ! A22 A(2,7,8) 80.6138 -DE/DX = 0.0021 ! ! A23 A(2,7,9) 90.7379 -DE/DX = -0.0009 ! ! A24 A(2,7,10) 129.7619 -DE/DX = 0.0051 ! ! A25 A(3,7,8) 123.7336 -DE/DX = 0.0051 ! ! A26 A(3,7,9) 84.6077 -DE/DX = -0.0015 ! ! A27 A(8,7,9) 114.1722 -DE/DX = -0.0006 ! ! A28 A(8,7,10) 117.4184 -DE/DX = -0.0016 ! ! A29 A(9,7,10) 117.4354 -DE/DX = -0.0019 ! ! A30 A(1,10,11) 128.8137 -DE/DX = 0.0003 ! ! A31 A(1,10,12) 90.8768 -DE/DX = 0.0002 ! ! A32 A(3,10,11) 107.0866 -DE/DX = -0.0002 ! ! A33 A(3,10,12) 100.7241 -DE/DX = -0.0001 ! ! A34 A(7,10,11) 118.2494 -DE/DX = 0.0021 ! ! A35 A(7,10,12) 120.835 -DE/DX = -0.003 ! ! A36 A(11,10,12) 120.677 -DE/DX = 0.0007 ! ! A37 A(5,12,10) 100.59 -DE/DX = 0.0014 ! ! A38 A(5,12,13) 106.9776 -DE/DX = -0.001 ! ! A39 A(10,12,13) 120.6748 -DE/DX = 0.0002 ! ! A40 A(10,12,14) 120.8388 -DE/DX = -0.0034 ! ! A41 A(13,12,14) 118.2465 -DE/DX = 0.003 ! ! A42 A(4,14,12) 103.0398 -DE/DX = 0.0033 ! ! A43 A(4,14,16) 102.4805 -DE/DX = -0.0014 ! ! A44 A(5,14,15) 123.8091 -DE/DX = 0.0083 ! ! A45 A(5,14,16) 84.8294 -DE/DX = -0.0024 ! ! A46 A(12,14,15) 117.4372 -DE/DX = -0.0036 ! ! A47 A(12,14,16) 117.4567 -DE/DX = -0.0018 ! ! A48 A(15,14,16) 114.1843 -DE/DX = 0.0005 ! ! D1 D(2,1,4,5) -139.4704 -DE/DX = 0.0057 ! ! D2 D(2,1,4,6) -0.3431 -DE/DX = 0.0023 ! ! D3 D(2,1,4,14) 109.7006 -DE/DX = 0.001 ! ! D4 D(2,1,4,15) 84.0158 -DE/DX = 0.0004 ! ! D5 D(3,1,4,5) -0.3531 -DE/DX = 0.0005 ! ! D6 D(3,1,4,6) 138.7743 -DE/DX = -0.0029 ! ! D7 D(3,1,4,14) -111.182 -DE/DX = -0.0041 ! ! D8 D(3,1,4,15) -136.8668 -DE/DX = -0.0048 ! ! D9 D(7,1,4,5) 110.4503 -DE/DX = 0.004 ! ! D10 D(7,1,4,6) -110.4223 -DE/DX = 0.0006 ! ! D11 D(7,1,4,14) -0.3786 -DE/DX = -0.0006 ! ! D12 D(7,1,4,15) -26.0634 -DE/DX = -0.0013 ! ! D13 D(8,1,4,5) 136.2727 -DE/DX = 0.005 ! ! D14 D(8,1,4,6) -84.6 -DE/DX = 0.0016 ! ! D15 D(8,1,4,14) 25.4438 -DE/DX = 0.0003 ! ! D16 D(8,1,4,15) -0.2411 -DE/DX = -0.0003 ! ! D17 D(10,1,4,5) 87.4609 -DE/DX = 0.0029 ! ! D18 D(10,1,4,6) -133.4118 -DE/DX = -0.0005 ! ! D19 D(10,1,4,14) -23.368 -DE/DX = -0.0017 ! ! D20 D(10,1,4,15) -49.0529 -DE/DX = -0.0024 ! ! D21 D(4,1,7,9) -171.8104 -DE/DX = -0.0006 ! ! D22 D(2,1,10,11) 104.5588 -DE/DX = 0.0008 ! ! D23 D(2,1,10,12) -123.5923 -DE/DX = 0.0023 ! ! D24 D(4,1,10,11) -131.5975 -DE/DX = -0.0022 ! ! D25 D(4,1,10,12) 0.2514 -DE/DX = -0.0007 ! ! D26 D(8,1,10,11) 124.5216 -DE/DX = 0.0003 ! ! D27 D(8,1,10,12) -103.6295 -DE/DX = 0.0018 ! ! D28 D(1,3,7,10) -110.9413 -DE/DX = -0.0028 ! ! D29 D(1,4,5,12) -88.1846 -DE/DX = -0.0014 ! ! D30 D(6,4,5,12) 131.5467 -DE/DX = 0.0022 ! ! D31 D(15,4,5,12) 36.5073 -DE/DX = 0.0002 ! ! D32 D(1,4,14,12) 50.0144 -DE/DX = 0.0026 ! ! D33 D(1,4,14,16) 172.4261 -DE/DX = 0.0014 ! ! D34 D(6,4,14,12) 172.1072 -DE/DX = 0.0016 ! ! D35 D(6,4,14,16) -65.4811 -DE/DX = 0.0004 ! ! D36 D(4,5,12,10) 65.6342 -DE/DX = 0.002 ! ! D37 D(4,5,12,13) -167.5149 -DE/DX = 0.0025 ! ! D38 D(2,7,10,11) -123.0568 -DE/DX = 0.0008 ! ! D39 D(2,7,10,12) 51.368 -DE/DX = -0.0016 ! ! D40 D(8,7,10,11) 135.8373 -DE/DX = -0.0043 ! ! D41 D(8,7,10,12) -49.7379 -DE/DX = -0.0067 ! ! D42 D(9,7,10,11) -6.2606 -DE/DX = 0.0022 ! ! D43 D(9,7,10,12) 168.1642 -DE/DX = -0.0002 ! ! D44 D(1,10,12,5) -20.4245 -DE/DX = -0.0014 ! ! D45 D(1,10,12,13) -137.5721 -DE/DX = -0.0013 ! ! D46 D(1,10,12,14) 36.7013 -DE/DX = -0.0026 ! ! D47 D(3,10,12,5) -0.2581 -DE/DX = -0.0003 ! ! D48 D(3,10,12,13) -117.4058 -DE/DX = -0.0002 ! ! D49 D(3,10,12,14) 56.8677 -DE/DX = -0.0015 ! ! D50 D(7,10,12,5) -57.1574 -DE/DX = 0.0021 ! ! D51 D(7,10,12,13) -174.305 -DE/DX = 0.0022 ! ! D52 D(7,10,12,14) -0.0316 -DE/DX = 0.0009 ! ! D53 D(11,10,12,5) 117.1319 -DE/DX = -0.0003 ! ! D54 D(11,10,12,13) -0.0158 -DE/DX = -0.0002 ! ! D55 D(11,10,12,14) 174.2577 -DE/DX = -0.0015 ! ! D56 D(10,12,14,4) -56.4933 -DE/DX = -0.0011 ! ! D57 D(10,12,14,15) 49.5894 -DE/DX = 0.0064 ! ! D58 D(10,12,14,16) -168.2291 -DE/DX = -0.0007 ! ! D59 D(13,12,14,4) 117.9161 -DE/DX = -0.0026 ! ! D60 D(13,12,14,15) -136.0012 -DE/DX = 0.0049 ! ! D61 D(13,12,14,16) 6.1803 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085128 -1.137688 -1.696052 2 1 0 3.168130 -1.338864 -1.741407 3 1 0 1.773453 -0.249597 -2.269342 4 6 0 1.213103 -2.282327 -1.754704 5 1 0 0.300398 -2.177303 -2.363300 6 1 0 1.697377 -3.268490 -1.846182 7 6 0 2.042881 -0.326116 0.131389 8 1 0 2.592686 -1.121999 0.660865 9 1 0 2.616869 0.602231 -0.007537 10 6 0 0.641107 -0.201572 0.400120 11 1 0 0.228407 0.806841 0.558366 12 6 0 -0.175726 -1.283180 0.347300 13 1 0 -1.264971 -1.170616 0.462061 14 6 0 0.341359 -2.578760 0.020739 15 1 0 1.233628 -2.922911 0.569777 16 1 0 -0.385841 -3.374021 -0.201251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102462 0.000000 3 H 1.102048 1.846711 0.000000 4 C 1.440162 2.170813 2.170446 0.000000 5 H 2.170548 3.051822 2.427914 1.102020 0.000000 6 H 2.170992 2.428486 3.049355 1.102455 1.846524 7 C 1.999993 2.408155 2.417014 2.841239 3.561827 8 H 2.410999 2.479733 3.165177 3.014064 3.938759 9 H 2.482166 2.660460 2.559830 3.652921 4.317577 10 C 2.712092 3.502201 2.900093 3.049588 3.414101 11 H 3.508704 4.305227 3.391042 3.982823 4.176892 12 C 3.050888 3.942990 3.422632 2.710270 2.893700 13 H 3.985185 4.953379 4.188181 3.505824 3.383262 14 C 2.839857 3.554312 3.566562 2.000002 2.417951 15 H 3.007666 3.404861 3.936829 2.411220 3.166985 16 H 3.652575 4.375461 4.324532 2.482264 2.564667 6 7 8 9 10 6 H 0.000000 7 C 3.561983 0.000000 8 H 3.419690 1.102751 0.000000 9 H 4.382757 1.100269 1.849410 0.000000 10 C 3.945575 1.432723 2.173438 2.171616 0.000000 11 H 4.954598 2.181334 3.052990 2.463100 1.101027 12 C 3.501618 2.425862 2.790772 3.388108 1.356423 13 H 4.301693 3.429929 3.863082 4.293273 2.139164 14 C 2.408299 2.825212 2.756880 3.911196 2.425861 15 H 2.484219 2.755072 2.258012 3.830572 2.790261 16 H 2.656451 3.911402 3.832293 4.986419 3.388319 11 12 13 14 15 11 H 0.000000 12 C 2.139173 0.000000 13 H 2.479877 1.101043 0.000000 14 C 3.429883 1.432671 2.181268 0.000000 15 H 3.862856 2.173590 3.053709 1.102736 0.000000 16 H 4.293475 2.171790 2.463299 1.100245 1.849504 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 1.421340 0.720100 -0.233965 2 1 0 2.084815 1.211196 0.496821 3 1 0 1.397704 1.217108 -1.217293 4 6 0 1.420146 -0.720054 -0.238652 5 1 0 1.389626 -1.210781 -1.224910 6 1 0 2.087057 -1.217260 0.484826 7 6 0 -0.314779 1.413110 0.477093 8 1 0 -0.166672 1.131455 1.532932 9 1 0 -0.236506 2.493424 0.283740 10 6 0 -1.290160 0.677502 -0.271378 11 1 0 -1.980274 1.238228 -0.920677 12 6 0 -1.289633 -0.678921 -0.269818 13 1 0 -1.979515 -1.241647 -0.917658 14 6 0 -0.313342 -1.412101 0.479748 15 1 0 -0.162824 -1.126554 1.534183 16 1 0 -0.234846 -2.492991 0.289866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4263400 3.8836812 2.4416549 ********************************************************************** 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) Virtual (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 -- -1.35661 -1.15818 -1.09047 -0.89666 -0.81285 Alpha occ. eigenvalues -- -0.67909 -0.61280 -0.58006 -0.51930 -0.50287 Alpha occ. eigenvalues -- -0.49043 -0.48063 -0.45737 -0.43366 -0.42377 Alpha occ. eigenvalues -- -0.33918 -0.33299 Alpha virt. eigenvalues -- 0.03526 0.04576 0.11230 0.15474 0.15721 Alpha virt. eigenvalues -- 0.16380 0.16809 0.17253 0.17311 0.18251 Alpha virt. eigenvalues -- 0.18648 0.18816 0.19425 0.19880 0.20094 Alpha virt. eigenvalues -- 0.21670 0.22337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184407 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.907749 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.904523 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184396 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.904541 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907618 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.158797 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.905400 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.162191 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878662 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162069 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878684 0.000000 0.000000 0.000000 14 C 0.000000 4.158789 0.000000 0.000000 15 H 0.000000 0.000000 0.898392 0.000000 16 H 0.000000 0.000000 0.000000 0.905342 Mulliken atomic charges: 1 1 C -0.184407 2 H 0.092251 3 H 0.095477 4 C -0.184396 5 H 0.095459 6 H 0.092382 7 C -0.158797 8 H 0.101559 9 H 0.094600 10 C -0.162191 11 H 0.121338 12 C -0.162069 13 H 0.121316 14 C -0.158789 15 H 0.101608 16 H 0.094658 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003322 4 C 0.003445 7 C 0.037362 10 C -0.040853 12 C -0.040754 14 C 0.037477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Condensed to fragments (all electrons): 1 0.006767 2 -0.006767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4490 Y= -0.0006 Z= 0.0612 Tot= 0.4531 N-N= 1.419233025026D+02 E-N=-2.399385971656D+02 KE=-2.137998932375D+01 1|1|UNPC-CHWS-274|FOpt|RAM1|ZDO|C6H10|CAV09|10-Nov-2011|0||# opt=modre dundant freq am1 geom=connectivity||Title Card Required||0,1|C,2.08512 81548,-1.1376880368,-1.696051609|H,3.1681298313,-1.3388640975,-1.74140 70781|H,1.7734528601,-0.2495971555,-2.2693424799|C,1.2131026705,-2.282 3269996,-1.7547041566|H,0.3003980901,-2.1773026792,-2.3633000538|H,1.6 973769439,-3.2684895789,-1.8461818289|C,2.0428808751,-0.326115981,0.13 13890828|H,2.592685647,-1.1219993604,0.6608650221|H,2.6168690158,0.602 2312854,-0.0075366445|C,0.6411074155,-0.2015716343,0.400119855|H,0.228 4066917,0.8068412237,0.5583655939|C,-0.1757263354,-1.2831802299,0.3472 999879|H,-1.2649713522,-1.1706164172,0.462060868|C,0.3413589988,-2.578 7600554,0.0207391115|H,1.2336276752,-2.9229114723,0.5697770469|H,-0.38 58412622,-3.3740209008,-0.2012507875||Version=IA32W-G09RevB.01|State=1 -A|HF=0.0970636|RMSD=5.722e-009|RMSF=1.570e-002|Dipole=0.1054348,-0.07 4049,-0.1232067|PG=C01 [X(C6H10)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 12:19:24 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Computational Labs\Mod3\DA_TS_1_opt__freezecoord_AM1_6.chk Charge = 0 Multiplicity = 1 C,0,2.0851281548,-1.1376880368,-1.696051609 H,0,3.1681298313,-1.3388640975,-1.7414070781 H,0,1.7734528601,-0.2495971555,-2.2693424799 C,0,1.2131026705,-2.2823269996,-1.7547041566 H,0,0.3003980901,-2.1773026792,-2.3633000538 H,0,1.6973769439,-3.2684895789,-1.8461818289 C,0,2.0428808751,-0.326115981,0.1313890828 H,0,2.592685647,-1.1219993604,0.6608650221 H,0,2.6168690158,0.6022312854,-0.0075366445 C,0,0.6411074155,-0.2015716343,0.400119855 H,0,0.2284066917,0.8068412237,0.5583655939 C,0,-0.1757263354,-1.2831802299,0.3472999879 H,0,-1.2649713522,-1.1706164172,0.462060868 C,0,0.3413589988,-2.5787600554,0.0207391115 H,0,1.2336276752,-2.9229114723,0.5697770469 H,0,-0.3858412622,-3.3740209008,-0.2012507875 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1025 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.102 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4402 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.0 frozen, calculate D2E/DX2 analyt! ! R5 R(1,8) 2.411 calculate D2E/DX2 analytically ! ! R6 R(1,10) 2.7121 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.4082 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.417 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.9001 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.102 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1025 calculate D2E/DX2 analytically ! ! R12 R(4,14) 2.0 frozen, calculate D2E/DX2 analyt! ! R13 R(4,15) 2.4112 calculate D2E/DX2 analytically ! ! R14 R(5,12) 2.8937 calculate D2E/DX2 analytically ! ! R15 R(5,14) 2.418 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1028 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.1003 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4327 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.101 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.3564 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.101 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.4327 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1027 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.7955 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.6223 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 80.4797 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 128.1573 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 116.6193 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 124.2517 calculate D2E/DX2 analytically ! ! A7 A(4,1,7) 110.3003 calculate D2E/DX2 analytically ! ! A8 A(4,1,8) 99.9305 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 89.05 calculate D2E/DX2 analytically ! ! A10 A(8,1,10) 49.7804 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 116.6303 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 116.6385 calculate D2E/DX2 analytically ! ! A13 A(1,4,14) 110.2166 calculate D2E/DX2 analytically ! ! A14 A(1,4,15) 99.5982 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 113.7804 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 124.3854 calculate D2E/DX2 analytically ! ! A17 A(6,4,14) 97.6166 calculate D2E/DX2 analytically ! ! A18 A(6,4,15) 80.7123 calculate D2E/DX2 analytically ! ! A19 A(4,5,12) 69.4153 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 102.4736 calculate D2E/DX2 analytically ! ! A21 A(2,7,3) 45.0046 calculate D2E/DX2 analytically ! ! A22 A(2,7,8) 80.6138 calculate D2E/DX2 analytically ! ! A23 A(2,7,9) 90.7379 calculate D2E/DX2 analytically ! ! A24 A(2,7,10) 129.7619 calculate D2E/DX2 analytically ! ! A25 A(3,7,8) 123.7336 calculate D2E/DX2 analytically ! ! A26 A(3,7,9) 84.6077 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 114.1722 calculate D2E/DX2 analytically ! ! A28 A(8,7,10) 117.4184 calculate D2E/DX2 analytically ! ! A29 A(9,7,10) 117.4354 calculate D2E/DX2 analytically ! ! A30 A(1,10,11) 128.8137 calculate D2E/DX2 analytically ! ! A31 A(1,10,12) 90.8768 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 107.0866 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 100.7241 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 118.2494 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 120.835 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 120.677 calculate D2E/DX2 analytically ! ! A37 A(5,12,10) 100.59 calculate D2E/DX2 analytically ! ! A38 A(5,12,13) 106.9776 calculate D2E/DX2 analytically ! ! A39 A(10,12,13) 120.6748 calculate D2E/DX2 analytically ! ! A40 A(10,12,14) 120.8388 calculate D2E/DX2 analytically ! ! A41 A(13,12,14) 118.2465 calculate D2E/DX2 analytically ! ! A42 A(4,14,12) 103.0398 calculate D2E/DX2 analytically ! ! A43 A(4,14,16) 102.4805 calculate D2E/DX2 analytically ! ! A44 A(5,14,15) 123.8091 calculate D2E/DX2 analytically ! ! A45 A(5,14,16) 84.8294 calculate D2E/DX2 analytically ! ! A46 A(12,14,15) 117.4372 calculate D2E/DX2 analytically ! ! A47 A(12,14,16) 117.4567 calculate D2E/DX2 analytically ! ! A48 A(15,14,16) 114.1843 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -139.4704 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.3431 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 109.7006 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,15) 84.0158 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.3531 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 138.7743 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) -111.182 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) -136.8668 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,5) 110.4503 calculate D2E/DX2 analytically ! ! D10 D(7,1,4,6) -110.4223 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,14) -0.3786 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,15) -26.0634 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,5) 136.2727 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,6) -84.6 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,14) 25.4438 calculate D2E/DX2 analytically ! ! D16 D(8,1,4,15) -0.2411 calculate D2E/DX2 analytically ! ! D17 D(10,1,4,5) 87.4609 calculate D2E/DX2 analytically ! ! D18 D(10,1,4,6) -133.4118 calculate D2E/DX2 analytically ! ! D19 D(10,1,4,14) -23.368 calculate D2E/DX2 analytically ! ! D20 D(10,1,4,15) -49.0529 calculate D2E/DX2 analytically ! ! D21 D(4,1,7,9) -171.8104 calculate D2E/DX2 analytically ! ! D22 D(2,1,10,11) 104.5588 calculate D2E/DX2 analytically ! ! D23 D(2,1,10,12) -123.5923 calculate D2E/DX2 analytically ! ! D24 D(4,1,10,11) -131.5975 calculate D2E/DX2 analytically ! ! D25 D(4,1,10,12) 0.2514 calculate D2E/DX2 analytically ! ! D26 D(8,1,10,11) 124.5216 calculate D2E/DX2 analytically ! ! D27 D(8,1,10,12) -103.6295 calculate D2E/DX2 analytically ! ! D28 D(1,3,7,10) -110.9413 calculate D2E/DX2 analytically ! ! D29 D(1,4,5,12) -88.1846 calculate D2E/DX2 analytically ! ! D30 D(6,4,5,12) 131.5467 calculate D2E/DX2 analytically ! ! D31 D(15,4,5,12) 36.5073 calculate D2E/DX2 analytically ! ! D32 D(1,4,14,12) 50.0144 calculate D2E/DX2 analytically ! ! D33 D(1,4,14,16) 172.4261 calculate D2E/DX2 analytically ! ! D34 D(6,4,14,12) 172.1072 calculate D2E/DX2 analytically ! ! D35 D(6,4,14,16) -65.4811 calculate D2E/DX2 analytically ! ! D36 D(4,5,12,10) 65.6342 calculate D2E/DX2 analytically ! ! D37 D(4,5,12,13) -167.5149 calculate D2E/DX2 analytically ! ! D38 D(2,7,10,11) -123.0568 calculate D2E/DX2 analytically ! ! D39 D(2,7,10,12) 51.368 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 135.8373 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) -49.7379 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -6.2606 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 168.1642 calculate D2E/DX2 analytically ! ! D44 D(1,10,12,5) -20.4245 calculate D2E/DX2 analytically ! ! D45 D(1,10,12,13) -137.5721 calculate D2E/DX2 analytically ! ! D46 D(1,10,12,14) 36.7013 calculate D2E/DX2 analytically ! ! D47 D(3,10,12,5) -0.2581 calculate D2E/DX2 analytically ! ! D48 D(3,10,12,13) -117.4058 calculate D2E/DX2 analytically ! ! D49 D(3,10,12,14) 56.8677 calculate D2E/DX2 analytically ! ! D50 D(7,10,12,5) -57.1574 calculate D2E/DX2 analytically ! ! D51 D(7,10,12,13) -174.305 calculate D2E/DX2 analytically ! ! D52 D(7,10,12,14) -0.0316 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,5) 117.1319 calculate D2E/DX2 analytically ! ! D54 D(11,10,12,13) -0.0158 calculate D2E/DX2 analytically ! ! D55 D(11,10,12,14) 174.2577 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,4) -56.4933 calculate D2E/DX2 analytically ! ! D57 D(10,12,14,15) 49.5894 calculate D2E/DX2 analytically ! ! D58 D(10,12,14,16) -168.2291 calculate D2E/DX2 analytically ! ! D59 D(13,12,14,4) 117.9161 calculate D2E/DX2 analytically ! ! D60 D(13,12,14,15) -136.0012 calculate D2E/DX2 analytically ! ! D61 D(13,12,14,16) 6.1803 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085128 -1.137688 -1.696052 2 1 0 3.168130 -1.338864 -1.741407 3 1 0 1.773453 -0.249597 -2.269342 4 6 0 1.213103 -2.282327 -1.754704 5 1 0 0.300398 -2.177303 -2.363300 6 1 0 1.697377 -3.268490 -1.846182 7 6 0 2.042881 -0.326116 0.131389 8 1 0 2.592686 -1.121999 0.660865 9 1 0 2.616869 0.602231 -0.007537 10 6 0 0.641107 -0.201572 0.400120 11 1 0 0.228407 0.806841 0.558366 12 6 0 -0.175726 -1.283180 0.347300 13 1 0 -1.264971 -1.170616 0.462061 14 6 0 0.341359 -2.578760 0.020739 15 1 0 1.233628 -2.922911 0.569777 16 1 0 -0.385841 -3.374021 -0.201251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102462 0.000000 3 H 1.102048 1.846711 0.000000 4 C 1.440162 2.170813 2.170446 0.000000 5 H 2.170548 3.051822 2.427914 1.102020 0.000000 6 H 2.170992 2.428486 3.049355 1.102455 1.846524 7 C 1.999993 2.408155 2.417014 2.841239 3.561827 8 H 2.410999 2.479733 3.165177 3.014064 3.938759 9 H 2.482166 2.660460 2.559830 3.652921 4.317577 10 C 2.712092 3.502201 2.900093 3.049588 3.414101 11 H 3.508704 4.305227 3.391042 3.982823 4.176892 12 C 3.050888 3.942990 3.422632 2.710270 2.893700 13 H 3.985185 4.953379 4.188181 3.505824 3.383262 14 C 2.839857 3.554312 3.566562 2.000002 2.417951 15 H 3.007666 3.404861 3.936829 2.411220 3.166985 16 H 3.652575 4.375461 4.324532 2.482264 2.564667 6 7 8 9 10 6 H 0.000000 7 C 3.561983 0.000000 8 H 3.419690 1.102751 0.000000 9 H 4.382757 1.100269 1.849410 0.000000 10 C 3.945575 1.432723 2.173438 2.171616 0.000000 11 H 4.954598 2.181334 3.052990 2.463100 1.101027 12 C 3.501618 2.425862 2.790772 3.388108 1.356423 13 H 4.301693 3.429929 3.863082 4.293273 2.139164 14 C 2.408299 2.825212 2.756880 3.911196 2.425861 15 H 2.484219 2.755072 2.258012 3.830572 2.790261 16 H 2.656451 3.911402 3.832293 4.986419 3.388319 11 12 13 14 15 11 H 0.000000 12 C 2.139173 0.000000 13 H 2.479877 1.101043 0.000000 14 C 3.429883 1.432671 2.181268 0.000000 15 H 3.862856 2.173590 3.053709 1.102736 0.000000 16 H 4.293475 2.171790 2.463299 1.100245 1.849504 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 1.421340 0.720100 -0.233965 2 1 0 2.084815 1.211196 0.496821 3 1 0 1.397704 1.217108 -1.217293 4 6 0 1.420146 -0.720054 -0.238652 5 1 0 1.389626 -1.210781 -1.224910 6 1 0 2.087057 -1.217260 0.484826 7 6 0 -0.314779 1.413110 0.477093 8 1 0 -0.166672 1.131455 1.532932 9 1 0 -0.236506 2.493424 0.283740 10 6 0 -1.290160 0.677502 -0.271378 11 1 0 -1.980274 1.238228 -0.920677 12 6 0 -1.289633 -0.678921 -0.269818 13 1 0 -1.979515 -1.241647 -0.917658 14 6 0 -0.313342 -1.412101 0.479748 15 1 0 -0.162824 -1.126554 1.534183 16 1 0 -0.234846 -2.492991 0.289866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4263400 3.8836812 2.4416549 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9233025026 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: H:\Computational Labs\Mod3\DA_TS_1_opt__freezecoord_AM1_6.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.970635644299E-01 A.U. after 2 cycles Convg = 0.5941D-09 -V/T = 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.39D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.93D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.39D-03 Max=2.33D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.77D-04 Max=3.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.10D-05 Max=8.66D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.01D-05 Max=9.46D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.26D-06 Max=8.19D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.46D-07 Max=6.41D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.59D-08 Max=7.35D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.35661 -1.15818 -1.09047 -0.89666 -0.81285 Alpha occ. eigenvalues -- -0.67909 -0.61280 -0.58006 -0.51930 -0.50287 Alpha occ. eigenvalues -- -0.49043 -0.48063 -0.45737 -0.43366 -0.42377 Alpha occ. eigenvalues -- -0.33918 -0.33299 Alpha virt. eigenvalues -- 0.03526 0.04576 0.11230 0.15474 0.15721 Alpha virt. eigenvalues -- 0.16380 0.16809 0.17253 0.17311 0.18251 Alpha virt. eigenvalues -- 0.18648 0.18816 0.19425 0.19880 0.20094 Alpha virt. eigenvalues -- 0.21670 0.22337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184407 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.907749 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.904523 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184396 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.904541 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907618 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.158797 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.905400 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.162191 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878662 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162069 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878684 0.000000 0.000000 0.000000 14 C 0.000000 4.158789 0.000000 0.000000 15 H 0.000000 0.000000 0.898392 0.000000 16 H 0.000000 0.000000 0.000000 0.905342 Mulliken atomic charges: 1 1 C -0.184407 2 H 0.092251 3 H 0.095477 4 C -0.184396 5 H 0.095459 6 H 0.092382 7 C -0.158797 8 H 0.101559 9 H 0.094600 10 C -0.162191 11 H 0.121338 12 C -0.162069 13 H 0.121316 14 C -0.158789 15 H 0.101608 16 H 0.094658 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003322 4 C 0.003445 7 C 0.037362 10 C -0.040853 12 C -0.040754 14 C 0.037477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Condensed to fragments (all electrons): 1 0.006767 2 -0.006767 APT atomic charges: 1 1 C -0.044841 2 H 0.021991 3 H 0.020035 4 C -0.045076 5 H 0.019896 6 H 0.022316 7 C -0.019029 8 H 0.027365 9 H 0.031442 10 C -0.138446 11 H 0.101310 12 C -0.137964 13 H 0.101295 14 C -0.019251 15 H 0.027403 16 H 0.031555 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002815 2 H 0.000000 3 H 0.000000 4 C -0.002865 5 H 0.000000 6 H 0.000000 7 C 0.039778 8 H 0.000000 9 H 0.000000 10 C -0.037137 11 H 0.000000 12 C -0.036669 13 H 0.000000 14 C 0.039707 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4490 Y= -0.0006 Z= 0.0612 Tot= 0.4531 N-N= 1.419233025026D+02 E-N=-2.399385971681D+02 KE=-2.137998932346D+01 Exact polarizability: 69.233 -0.018 68.802 1.243 -0.030 39.874 Approx polarizability: 53.008 -0.018 53.725 -0.294 -0.028 26.729 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -651.9868 -91.6165 -0.0073 -0.0039 0.0014 31.5118 Low frequencies --- 122.8981 133.0326 191.7665 ****** 2 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -651.9867 -71.1712 185.5806 Red. masses -- 7.3920 6.8247 1.7913 Frc consts -- 1.8513 0.0204 0.0363 IR Inten -- 1.8960 0.2209 0.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.11 -0.15 -0.18 0.22 0.04 0.05 0.01 0.16 2 1 -0.08 0.10 0.07 -0.03 0.23 -0.07 -0.04 -0.21 0.39 3 1 -0.09 0.11 0.00 -0.07 0.17 -0.01 0.29 0.23 0.26 4 6 0.34 0.11 -0.15 0.18 0.22 -0.04 -0.05 0.01 -0.16 5 1 -0.08 -0.11 0.00 0.07 0.16 0.01 -0.29 0.23 -0.26 6 1 -0.09 -0.10 0.07 0.03 0.24 0.07 0.04 -0.21 -0.39 7 6 -0.34 0.10 0.13 0.34 -0.19 -0.11 -0.01 0.02 -0.07 8 1 0.16 -0.10 -0.02 0.13 -0.15 -0.05 -0.10 0.12 -0.03 9 1 -0.12 0.06 0.10 0.19 -0.14 0.01 0.00 0.00 -0.16 10 6 0.00 0.04 0.03 0.13 -0.05 -0.03 0.01 -0.03 -0.05 11 1 0.17 -0.07 -0.26 0.20 0.05 -0.02 0.03 -0.07 -0.11 12 6 0.00 -0.04 0.03 -0.12 -0.05 0.03 -0.01 -0.03 0.05 13 1 0.17 0.07 -0.26 -0.20 0.05 0.01 -0.03 -0.07 0.11 14 6 -0.34 -0.10 0.13 -0.34 -0.19 0.11 0.01 0.02 0.07 15 1 0.16 0.10 -0.02 -0.13 -0.15 0.05 0.10 0.12 0.03 16 1 -0.12 -0.06 0.10 -0.19 -0.14 -0.01 0.00 0.00 0.15 4 5 6 A A A Frequencies -- 280.7411 393.3472 450.6946 Red. masses -- 2.2721 2.7837 2.1571 Frc consts -- 0.1055 0.2538 0.2582 IR Inten -- 0.2176 0.5406 0.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 -0.10 0.00 0.00 0.07 0.04 -0.04 2 1 -0.02 -0.01 0.17 -0.04 -0.01 -0.05 0.07 0.05 -0.06 3 1 0.25 0.01 0.06 -0.14 -0.02 -0.02 0.01 0.02 -0.04 4 6 0.10 0.00 0.05 -0.10 0.00 0.00 -0.07 0.03 0.04 5 1 0.26 -0.01 0.06 -0.14 0.02 -0.02 -0.01 0.02 0.04 6 1 -0.01 0.01 0.17 -0.04 0.01 -0.05 -0.07 0.05 0.06 7 6 0.01 0.07 -0.14 -0.03 0.22 0.00 -0.05 -0.02 0.06 8 1 0.05 0.26 -0.10 -0.03 0.46 0.06 -0.10 -0.27 -0.01 9 1 0.02 0.03 -0.36 -0.06 0.18 -0.27 -0.05 0.01 0.28 10 6 -0.11 0.00 0.09 0.14 0.00 0.04 0.11 0.00 -0.16 11 1 -0.28 -0.03 0.24 0.19 -0.11 -0.14 0.32 -0.03 -0.41 12 6 -0.11 0.00 0.09 0.14 0.00 0.04 -0.11 0.00 0.16 13 1 -0.28 0.03 0.24 0.20 0.11 -0.14 -0.32 -0.03 0.41 14 6 0.01 -0.07 -0.14 -0.03 -0.22 0.00 0.05 -0.02 -0.06 15 1 0.05 -0.26 -0.10 -0.03 -0.46 0.06 0.10 -0.27 0.01 16 1 0.02 -0.03 -0.36 -0.06 -0.18 -0.27 0.04 0.01 -0.28 7 8 9 A A A Frequencies -- 480.7263 651.6903 716.5793 Red. masses -- 3.2801 1.9355 1.1379 Frc consts -- 0.4466 0.4843 0.3443 IR Inten -- 0.5296 1.5799 3.5874 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.11 -0.09 0.00 0.00 0.01 -0.05 0.00 -0.05 2 1 0.26 0.03 -0.05 0.09 0.02 -0.09 -0.29 -0.19 0.32 3 1 0.37 0.09 -0.09 -0.17 0.00 0.01 0.41 0.18 0.04 4 6 -0.25 0.11 0.09 0.00 0.00 -0.01 -0.05 0.00 -0.05 5 1 -0.37 0.09 0.09 0.17 0.00 -0.01 0.40 -0.18 0.04 6 1 -0.26 0.03 0.05 -0.09 0.02 0.09 -0.29 0.19 0.33 7 6 0.04 -0.03 -0.02 0.01 0.06 0.09 0.00 0.01 0.00 8 1 0.30 -0.08 -0.07 -0.03 0.45 0.18 0.15 -0.12 -0.05 9 1 -0.11 -0.02 0.00 -0.05 0.00 -0.30 -0.08 0.04 0.15 10 6 -0.01 -0.08 0.09 0.13 -0.10 0.07 0.02 0.00 0.02 11 1 -0.11 -0.05 0.22 0.28 -0.02 -0.05 0.04 -0.02 -0.02 12 6 0.01 -0.08 -0.09 -0.13 -0.10 -0.07 0.02 0.00 0.02 13 1 0.10 -0.05 -0.22 -0.28 -0.02 0.04 0.04 0.02 -0.02 14 6 -0.04 -0.03 0.02 -0.01 0.06 -0.09 0.00 -0.01 0.00 15 1 -0.30 -0.08 0.07 0.03 0.45 -0.18 0.15 0.12 -0.05 16 1 0.11 -0.02 -0.01 0.05 0.01 0.30 -0.08 -0.04 0.15 10 11 12 A A A Frequencies -- 789.4926 846.5179 877.0713 Red. masses -- 1.2485 1.3177 1.2396 Frc consts -- 0.4585 0.5563 0.5618 IR Inten -- 24.7110 0.3851 19.2868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.06 -0.03 -0.03 -0.01 0.00 0.05 2 1 0.07 0.04 -0.06 -0.30 -0.01 0.19 -0.01 0.16 -0.07 3 1 -0.06 -0.05 -0.01 0.24 -0.04 -0.04 -0.09 -0.18 -0.05 4 6 0.01 -0.01 0.02 0.06 -0.03 0.03 -0.01 0.00 0.05 5 1 -0.06 0.05 -0.01 -0.24 -0.05 0.04 -0.09 0.18 -0.04 6 1 0.07 -0.04 -0.07 0.30 0.00 -0.19 0.00 -0.16 -0.08 7 6 -0.02 0.07 -0.02 0.00 0.06 -0.01 0.02 0.02 -0.06 8 1 0.05 -0.19 -0.08 0.33 -0.10 -0.09 0.40 -0.18 -0.16 9 1 -0.22 0.13 0.29 -0.32 0.12 0.20 -0.21 0.07 0.15 10 6 0.05 0.00 -0.05 0.06 -0.03 0.03 -0.03 0.01 0.05 11 1 -0.36 -0.01 0.38 0.08 0.00 0.03 0.22 -0.05 -0.27 12 6 0.05 0.00 -0.05 -0.06 -0.03 -0.03 -0.03 -0.01 0.05 13 1 -0.36 0.01 0.38 -0.08 0.00 -0.03 0.22 0.05 -0.27 14 6 -0.02 -0.07 -0.02 0.00 0.06 0.01 0.02 -0.02 -0.06 15 1 0.05 0.19 -0.08 -0.34 -0.10 0.09 0.40 0.18 -0.16 16 1 -0.22 -0.13 0.30 0.32 0.12 -0.20 -0.21 -0.07 0.15 13 14 15 A A A Frequencies -- 911.0967 968.4421 976.3132 Red. masses -- 1.2308 1.0339 1.3943 Frc consts -- 0.6020 0.5713 0.7830 IR Inten -- 0.5547 2.3965 3.3876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.07 -0.01 -0.01 0.00 0.00 0.00 0.02 2 1 -0.33 0.11 0.17 -0.37 0.39 0.03 0.10 -0.04 -0.04 3 1 0.37 -0.05 -0.10 0.12 -0.34 -0.18 -0.11 0.05 0.04 4 6 0.01 0.02 0.07 0.00 0.01 0.00 0.00 0.00 -0.02 5 1 -0.37 -0.05 0.11 0.12 0.34 -0.18 0.10 0.04 -0.04 6 1 0.33 0.11 -0.18 -0.36 -0.39 0.03 -0.09 -0.04 0.04 7 6 -0.01 -0.04 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.02 8 1 -0.16 0.11 0.09 -0.05 -0.01 0.02 0.26 -0.02 -0.06 9 1 0.26 -0.10 -0.17 0.18 -0.03 -0.04 -0.08 -0.01 -0.03 10 6 -0.03 0.02 0.02 0.03 0.00 0.00 -0.10 0.02 0.08 11 1 0.14 0.05 -0.13 -0.05 0.00 0.08 0.38 -0.04 -0.48 12 6 0.03 0.02 -0.02 0.03 0.00 0.00 0.10 0.02 -0.08 13 1 -0.13 0.05 0.13 -0.06 0.00 0.08 -0.38 -0.04 0.48 14 6 0.01 -0.04 -0.04 -0.01 0.01 0.01 0.00 -0.01 0.02 15 1 0.16 0.11 -0.09 -0.05 0.01 0.02 -0.26 -0.02 0.06 16 1 -0.26 -0.10 0.17 0.18 0.03 -0.04 0.08 -0.01 0.02 16 17 18 A A A Frequencies -- 998.1530 1013.6702 1082.9509 Red. masses -- 1.1379 1.2182 1.1911 Frc consts -- 0.6680 0.7375 0.8230 IR Inten -- 1.6702 2.8249 2.5535 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.00 0.00 0.00 0.02 0.00 -0.01 2 1 0.19 0.02 -0.15 0.05 -0.05 -0.01 -0.17 0.07 0.11 3 1 0.39 -0.19 -0.16 -0.03 0.02 0.02 -0.24 0.16 0.09 4 6 0.02 -0.05 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 5 1 0.40 0.19 -0.16 -0.02 -0.02 0.02 0.24 0.16 -0.09 6 1 0.19 -0.02 -0.15 0.05 0.05 -0.01 0.17 0.07 -0.11 7 6 0.01 0.02 0.02 0.01 0.08 -0.04 -0.04 -0.04 0.02 8 1 -0.29 0.08 0.09 -0.28 -0.26 -0.07 0.48 0.01 -0.06 9 1 -0.27 0.07 0.15 0.48 0.08 0.26 0.14 -0.10 -0.27 10 6 -0.04 -0.01 0.01 -0.03 0.02 0.03 0.02 0.02 -0.05 11 1 0.09 0.00 -0.11 0.01 -0.12 -0.14 -0.06 0.09 0.09 12 6 -0.04 0.01 0.01 -0.03 -0.02 0.03 -0.02 0.02 0.05 13 1 0.08 -0.01 -0.11 0.01 0.12 -0.14 0.06 0.09 -0.09 14 6 0.01 -0.02 0.02 0.01 -0.08 -0.04 0.04 -0.04 -0.02 15 1 -0.30 -0.08 0.09 -0.28 0.26 -0.07 -0.48 0.01 0.06 16 1 -0.27 -0.07 0.15 0.48 -0.08 0.26 -0.14 -0.10 0.27 19 20 21 A A A Frequencies -- 1100.3227 1124.9973 1150.5917 Red. masses -- 1.3400 1.2089 1.3006 Frc consts -- 0.9559 0.9015 1.0145 IR Inten -- 1.9698 0.3536 0.0237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.01 -0.02 0.08 -0.03 -0.01 2 1 0.10 -0.05 -0.06 -0.26 0.16 0.14 -0.34 0.22 0.18 3 1 0.16 -0.08 -0.05 -0.28 0.18 0.08 -0.36 0.08 0.06 4 6 0.01 0.00 0.00 0.04 -0.01 -0.02 -0.08 -0.03 0.01 5 1 -0.16 -0.08 0.05 -0.29 -0.17 0.08 0.36 0.08 -0.06 6 1 -0.10 -0.05 0.06 -0.26 -0.17 0.14 0.33 0.22 -0.17 7 6 0.01 -0.08 0.02 0.05 -0.02 -0.05 0.04 -0.02 -0.05 8 1 0.02 0.25 0.10 -0.37 0.03 0.04 -0.27 0.03 0.01 9 1 -0.54 -0.05 -0.15 -0.30 0.04 0.12 -0.23 0.03 0.08 10 6 -0.02 0.06 -0.06 0.01 -0.01 0.04 0.00 0.01 0.03 11 1 0.00 0.19 0.04 0.04 -0.09 -0.05 0.08 0.11 0.02 12 6 0.02 0.06 0.06 0.01 0.01 0.04 0.00 0.01 -0.03 13 1 0.00 0.19 -0.04 0.04 0.09 -0.05 -0.08 0.11 -0.02 14 6 -0.01 -0.08 -0.02 0.05 0.02 -0.05 -0.04 -0.02 0.05 15 1 -0.02 0.25 -0.10 -0.37 -0.03 0.04 0.27 0.03 -0.02 16 1 0.54 -0.05 0.15 -0.30 -0.04 0.12 0.23 0.03 -0.08 22 23 24 A A A Frequencies -- 1172.6179 1197.8759 1247.2853 Red. masses -- 1.4070 1.2511 1.2331 Frc consts -- 1.1399 1.0577 1.1303 IR Inten -- 0.0032 0.1640 0.5110 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.13 0.01 0.01 -0.01 0.02 -0.01 -0.01 2 1 -0.08 0.45 -0.10 -0.10 0.08 0.05 -0.10 0.04 0.06 3 1 0.07 -0.47 -0.14 -0.09 0.07 0.02 -0.05 0.02 0.01 4 6 -0.04 0.00 -0.13 0.01 -0.01 -0.01 -0.02 -0.01 0.01 5 1 -0.07 -0.47 0.13 -0.08 -0.07 0.03 0.05 0.02 -0.01 6 1 0.07 0.45 0.10 -0.10 -0.08 0.05 0.09 0.04 -0.06 7 6 -0.01 0.00 0.01 0.03 0.06 0.01 0.07 0.00 0.06 8 1 0.11 -0.03 -0.02 0.03 0.10 0.03 0.09 0.20 0.11 9 1 0.04 -0.01 -0.02 0.05 0.08 0.14 -0.05 0.03 0.09 10 6 0.00 0.00 0.00 -0.06 0.03 -0.04 -0.02 0.02 -0.03 11 1 -0.01 -0.02 -0.01 0.23 0.59 0.14 -0.29 -0.52 -0.20 12 6 0.00 0.00 0.01 -0.06 -0.03 -0.04 0.02 0.02 0.03 13 1 0.01 -0.02 0.01 0.23 -0.59 0.14 0.29 -0.52 0.20 14 6 0.01 0.00 -0.01 0.03 -0.06 0.01 -0.07 0.00 -0.06 15 1 -0.12 -0.03 0.02 0.03 -0.10 0.03 -0.09 0.20 -0.11 16 1 -0.04 -0.01 0.02 0.05 -0.08 0.14 0.05 0.03 -0.09 25 26 27 A A A Frequencies -- 1297.2718 1345.4447 1383.5127 Red. masses -- 1.4909 1.2832 1.1203 Frc consts -- 1.4783 1.3686 1.2635 IR Inten -- 0.2060 0.2897 0.1859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.01 -0.02 0.08 0.01 0.00 -0.01 0.00 2 1 0.08 -0.28 0.05 0.06 0.33 -0.22 0.00 0.07 -0.05 3 1 -0.02 -0.26 -0.08 0.17 0.34 0.13 0.03 0.07 0.04 4 6 -0.01 0.09 0.01 -0.02 -0.08 0.01 0.00 -0.01 0.00 5 1 -0.02 0.27 -0.08 0.17 -0.34 0.12 -0.03 0.07 -0.04 6 1 0.08 0.28 0.05 0.06 -0.33 -0.22 0.00 0.07 0.05 7 6 -0.04 -0.03 -0.06 -0.05 0.00 -0.02 -0.01 -0.02 -0.03 8 1 -0.23 -0.23 -0.09 -0.05 -0.27 -0.09 0.14 0.43 0.08 9 1 -0.11 -0.04 -0.13 0.02 -0.05 -0.21 0.18 0.06 0.44 10 6 0.06 -0.02 0.06 0.04 -0.02 0.04 -0.03 -0.04 -0.03 11 1 0.21 0.30 0.17 0.11 0.12 0.08 0.06 0.17 0.05 12 6 0.06 0.02 0.06 0.04 0.02 0.04 0.03 -0.04 0.03 13 1 0.22 -0.30 0.17 0.11 -0.12 0.08 -0.06 0.17 -0.05 14 6 -0.04 0.03 -0.06 -0.05 0.00 -0.02 0.01 -0.02 0.03 15 1 -0.23 0.24 -0.09 -0.05 0.27 -0.09 -0.14 0.43 -0.08 16 1 -0.11 0.04 -0.13 0.02 0.05 -0.21 -0.18 0.06 -0.44 28 29 30 A A A Frequencies -- 1390.6498 1438.7232 1491.0601 Red. masses -- 1.1174 1.4806 2.8268 Frc consts -- 1.2732 1.8057 3.7029 IR Inten -- 0.0157 0.7754 2.4360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 0.02 0.07 -0.01 0.03 0.25 -0.01 2 1 0.03 0.38 -0.31 -0.07 -0.13 0.19 0.01 -0.23 0.29 3 1 0.23 0.38 0.21 -0.15 -0.14 -0.10 -0.22 -0.22 -0.21 4 6 0.01 -0.07 0.00 0.02 -0.07 -0.01 0.03 -0.25 -0.01 5 1 -0.23 0.38 -0.21 -0.15 0.14 -0.10 -0.22 0.22 -0.21 6 1 -0.02 0.37 0.31 -0.07 0.13 0.19 0.02 0.22 0.29 7 6 0.00 0.00 0.00 0.06 0.07 0.08 -0.09 -0.05 -0.05 8 1 -0.03 -0.07 -0.01 -0.05 -0.42 -0.05 0.10 0.18 -0.01 9 1 -0.05 -0.01 -0.06 -0.13 -0.02 -0.41 0.21 -0.03 0.19 10 6 0.01 0.01 0.01 -0.04 0.01 -0.03 0.05 -0.05 0.04 11 1 -0.01 -0.04 -0.01 -0.04 -0.03 -0.07 0.09 0.04 0.07 12 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.03 0.05 0.05 0.04 13 1 0.01 -0.04 0.01 -0.04 0.04 -0.07 0.09 -0.04 0.07 14 6 0.00 0.00 0.00 0.06 -0.07 0.08 -0.09 0.05 -0.05 15 1 0.03 -0.07 0.02 -0.05 0.42 -0.06 0.10 -0.19 -0.01 16 1 0.05 -0.01 0.06 -0.13 0.02 -0.41 0.21 0.03 0.19 31 32 33 A A A Frequencies -- 1558.3220 1793.2367 3128.2140 Red. masses -- 4.9063 9.1821 1.0990 Frc consts -- 7.0197 17.3967 6.3363 IR Inten -- 2.8302 1.9628 0.0160 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.02 0.09 0.01 -0.02 0.00 -0.06 2 1 -0.08 0.05 0.03 0.08 -0.02 -0.01 0.31 0.24 0.33 3 1 -0.01 0.04 0.02 0.04 -0.02 -0.04 0.00 -0.23 0.42 4 6 -0.01 -0.02 0.01 -0.02 -0.09 0.01 0.02 0.00 0.06 5 1 0.01 0.04 -0.02 0.04 0.02 -0.04 -0.01 -0.22 -0.42 6 1 0.08 0.05 -0.03 0.08 0.03 -0.01 -0.31 0.24 -0.32 7 6 0.17 0.16 0.15 -0.03 -0.09 -0.05 0.00 -0.01 0.01 8 1 0.00 -0.24 0.05 -0.11 0.09 0.02 -0.02 0.03 -0.10 9 1 -0.06 0.10 -0.22 -0.16 -0.05 -0.12 0.00 0.04 0.00 10 6 -0.21 -0.17 -0.17 0.09 0.58 0.06 0.00 0.00 0.00 11 1 0.11 0.42 0.06 -0.21 0.04 -0.10 0.02 -0.01 0.01 12 6 0.21 -0.17 0.17 0.09 -0.58 0.06 0.00 0.00 0.00 13 1 -0.11 0.42 -0.06 -0.21 -0.04 -0.10 -0.01 -0.01 -0.01 14 6 -0.17 0.16 -0.15 -0.03 0.09 -0.05 0.00 -0.01 -0.01 15 1 0.00 -0.24 -0.05 -0.11 -0.09 0.02 0.02 0.03 0.10 16 1 0.06 0.10 0.22 -0.16 0.05 -0.12 0.00 0.04 0.00 34 35 36 A A A Frequencies -- 3139.1744 3142.4030 3155.8411 Red. masses -- 1.0952 1.0948 1.1084 Frc consts -- 6.3589 6.3697 6.5038 IR Inten -- 2.9325 0.4321 4.5854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.06 2 1 0.04 0.03 0.04 0.06 0.04 0.06 0.33 0.26 0.35 3 1 0.00 -0.04 0.07 0.00 -0.03 0.06 0.00 -0.21 0.38 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.00 -0.06 5 1 0.00 0.04 0.07 0.00 -0.03 -0.06 0.00 0.21 0.38 6 1 0.04 -0.03 0.04 -0.06 0.04 -0.06 0.33 -0.26 0.35 7 6 0.01 -0.04 0.05 0.00 0.04 -0.05 0.00 0.01 -0.01 8 1 -0.09 0.15 -0.60 0.08 -0.14 0.55 0.01 -0.02 0.08 9 1 0.03 0.29 -0.03 -0.03 -0.29 0.03 -0.01 -0.06 0.01 10 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 11 1 0.10 -0.09 0.09 -0.13 0.11 -0.12 -0.02 0.02 -0.02 12 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.10 0.08 0.09 0.13 0.11 0.12 -0.02 -0.02 -0.02 14 6 0.01 0.03 0.05 0.00 0.04 0.05 0.00 -0.01 -0.01 15 1 -0.09 -0.14 -0.58 -0.09 -0.14 -0.58 0.01 0.02 0.07 16 1 0.03 -0.28 -0.03 0.03 -0.31 -0.03 -0.01 0.06 0.01 37 38 39 A A A Frequencies -- 3171.5339 3174.4497 3180.9681 Red. masses -- 1.0461 1.0786 1.0481 Frc consts -- 6.1998 6.4041 6.2483 IR Inten -- 15.7691 25.9243 0.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.04 0.01 2 1 -0.26 -0.19 -0.31 0.00 0.00 0.00 0.28 0.20 0.32 3 1 0.03 -0.24 0.49 0.00 0.01 -0.01 -0.02 0.22 -0.45 4 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.02 -0.04 -0.01 5 1 0.03 0.23 0.49 0.00 0.01 0.01 0.03 0.22 0.47 6 1 -0.26 0.19 -0.30 0.00 0.00 0.00 -0.28 0.21 -0.33 7 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 8 1 0.00 -0.01 0.03 -0.02 0.03 -0.13 -0.01 0.02 -0.06 9 1 0.00 0.02 -0.01 0.02 0.18 -0.03 -0.01 -0.09 0.02 10 6 0.00 0.00 0.00 0.03 -0.03 0.03 0.00 0.00 0.00 11 1 -0.02 0.02 -0.02 -0.42 0.34 -0.39 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.00 0.00 0.00 13 1 -0.02 -0.02 -0.02 0.42 0.34 0.39 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 15 1 0.00 0.01 0.02 0.02 0.03 0.13 0.01 0.02 0.06 16 1 0.00 -0.02 -0.01 -0.02 0.18 0.03 0.01 -0.08 -0.02 40 41 42 A A A Frequencies -- 3184.3867 3185.4992 3186.8003 Red. masses -- 1.0561 1.0519 1.0830 Frc consts -- 6.3098 6.2887 6.4801 IR Inten -- 9.8255 8.0785 15.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.02 0.01 0.02 -0.05 -0.04 -0.06 -0.02 -0.01 -0.02 3 1 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 -0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 -0.03 -0.06 0.00 0.02 0.03 6 1 0.01 -0.01 0.01 0.05 -0.04 0.06 -0.02 0.01 -0.02 7 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.00 0.03 0.00 8 1 0.05 -0.10 0.34 -0.05 0.10 -0.31 0.00 0.02 -0.03 9 1 0.04 0.52 -0.10 -0.05 -0.57 0.11 -0.03 -0.37 0.07 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.03 0.03 -0.03 11 1 0.23 -0.19 0.21 -0.04 0.03 -0.03 0.37 -0.30 0.34 12 6 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.03 -0.03 -0.03 13 1 0.22 0.18 0.20 0.08 0.07 0.08 0.36 0.30 0.34 14 6 -0.01 0.03 -0.02 -0.01 0.04 -0.02 0.00 -0.03 0.00 15 1 0.05 0.10 0.31 0.05 0.11 0.34 -0.01 -0.03 -0.05 16 1 0.04 -0.46 -0.09 0.05 -0.59 -0.11 -0.03 0.40 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 407.72765 464.69860 739.14670 X 0.99984 -0.00002 0.01767 Y 0.00002 1.00000 0.00004 Z -0.01767 -0.00004 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21243 0.18639 0.11718 Rotational constants (GHZ): 4.42634 3.88368 2.44165 2 imaginary frequencies ignored. Zero-point vibrational energy 370628.5 (Joules/Mol) 88.58234 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 267.01 403.92 565.94 648.45 691.66 (Kelvin) 937.64 1031.00 1135.90 1217.95 1261.91 1310.86 1393.37 1404.70 1436.12 1458.44 1558.12 1583.12 1618.62 1655.44 1687.13 1723.47 1794.56 1866.48 1935.79 1990.56 2000.83 2070.00 2145.30 2242.07 2580.06 4500.80 4516.57 4521.21 4540.55 4563.12 4567.32 4576.70 4581.62 4583.22 4585.09 Zero-point correction= 0.141165 (Hartree/Particle) Thermal correction to Energy= 0.146693 Thermal correction to Enthalpy= 0.147637 Thermal correction to Gibbs Free Energy= 0.112445 Sum of electronic and zero-point Energies= 0.238229 Sum of electronic and thermal Energies= 0.243756 Sum of electronic and thermal Enthalpies= 0.244701 Sum of electronic and thermal Free Energies= 0.209508 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.051 21.645 74.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.440 Vibrational 90.274 15.684 8.499 Vibration 1 0.632 1.860 2.272 Vibration 2 0.680 1.709 1.529 Vibration 3 0.761 1.484 0.987 Vibration 4 0.809 1.359 0.794 Vibration 5 0.837 1.293 0.708 Q Log10(Q) Ln(Q) Total Bot 0.190198D-51 -51.720795 -119.091532 Total V=0 0.162343D+14 13.210434 30.418149 Vib (Bot) 0.485764D-64 -64.313575 -148.087479 Vib (Bot) 1 0.108017D+01 0.033492 0.077118 Vib (Bot) 2 0.684569D+00 -0.164583 -0.378966 Vib (Bot) 3 0.455323D+00 -0.341680 -0.786748 Vib (Bot) 4 0.380281D+00 -0.419895 -0.966845 Vib (Bot) 5 0.347687D+00 -0.458811 -1.056452 Vib (V=0) 0.414624D+01 0.617655 1.422202 Vib (V=0) 1 0.169028D+01 0.227959 0.524894 Vib (V=0) 2 0.134772D+01 0.129601 0.298416 Vib (V=0) 3 0.117625D+01 0.070501 0.162334 Vib (V=0) 4 0.112818D+01 0.052379 0.120608 Vib (V=0) 5 0.110900D+01 0.044933 0.103463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.133962D+06 5.126982 11.805313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001134561 0.022076517 0.049654018 2 1 -0.000000643 0.000015622 -0.000020859 3 1 0.000001253 -0.000002811 -0.000007577 4 6 -0.023696724 -0.008075795 0.048309815 5 1 -0.000004872 0.000010630 -0.000006352 6 1 0.000002579 0.000003823 0.000024734 7 6 0.001145044 -0.022041704 -0.049644929 8 1 -0.000006816 -0.000020459 -0.000000709 9 1 0.000004623 -0.000009995 -0.000014149 10 6 0.000014833 -0.000019819 -0.000015580 11 1 0.000001682 0.000006226 -0.000001822 12 6 -0.000038503 0.000013414 0.000038017 13 1 -0.000000199 -0.000001618 -0.000001241 14 6 0.023712495 0.008032757 -0.048327452 15 1 0.000001955 0.000004641 0.000011036 16 1 -0.000002146 0.000008573 0.000003050 ------------------------------------------------------------------- Cartesian Forces: Max 0.049654018 RMS 0.015698259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024481819 RMS 0.004223013 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00029 0.00429 0.00723 0.00885 0.01068 Eigenvalues --- 0.01327 0.01530 0.01679 0.01732 0.02092 Eigenvalues --- 0.02477 0.02644 0.02795 0.03169 0.03598 Eigenvalues --- 0.03796 0.04505 0.04754 0.05251 0.06235 Eigenvalues --- 0.06496 0.07414 0.07483 0.08090 0.09406 Eigenvalues --- 0.10493 0.24162 0.24570 0.26584 0.27493 Eigenvalues --- 0.29276 0.35057 0.35215 0.35408 0.35843 Eigenvalues --- 0.36270 0.40962 0.41888 0.46390 0.72336 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -2.93D-04 should be greater than 0.000000 Eigenvector: D11 D7 R9 D9 D23 1 0.19715 0.19173 -0.18968 0.18745 -0.18492 D3 D5 D10 R14 D1 1 0.18491 0.18204 0.17809 0.17649 0.17522 Angle between quadratic step and forces= 72.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00510184 RMS(Int)= 0.00002653 Iteration 2 RMS(Cart)= 0.00002237 RMS(Int)= 0.00001192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001192 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08335 0.00382 0.00000 -0.00006 -0.00005 2.08330 R2 2.08257 0.00359 0.00000 0.00000 0.00001 2.08257 R3 2.72151 0.00372 0.00000 0.00000 0.00000 2.72151 R4 3.77944 -0.01913 0.00000 0.00000 -0.00001 3.77943 R5 4.55613 -0.00916 0.00000 0.00056 0.00056 4.55669 R6 5.12511 -0.00876 0.00000 -0.00321 -0.00323 5.12188 R7 4.55075 -0.00888 0.00000 -0.00020 -0.00019 4.55056 R8 4.56750 -0.00766 0.00000 0.00205 0.00206 4.56956 R9 5.48038 -0.00127 0.00000 -0.01203 -0.01202 5.46836 R10 2.08252 0.00570 0.00000 0.00011 0.00012 2.08263 R11 2.08334 0.00000 0.00000 0.00000 0.00000 2.08334 R12 3.77946 -0.02448 0.00000 0.00000 0.00000 3.77945 R13 4.55655 -0.01015 0.00000 -0.00039 -0.00038 4.55617 R14 5.46830 -0.00562 0.00000 0.01158 0.01158 5.47988 R15 4.56927 -0.01105 0.00000 -0.00209 -0.00207 4.56719 R16 2.08390 0.00261 0.00000 -0.00001 0.00000 2.08390 R17 2.07921 0.00000 0.00000 -0.00009 -0.00009 2.07912 R18 2.70745 0.00119 0.00000 -0.00004 -0.00003 2.70742 R19 2.08064 0.00000 0.00000 -0.00002 -0.00002 2.08062 R20 2.56327 -0.00370 0.00000 0.00002 0.00003 2.56329 R21 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 R22 2.70736 0.00275 0.00000 0.00009 0.00011 2.70746 R23 2.08387 0.00307 0.00000 0.00003 0.00004 2.08391 R24 2.07916 -0.00001 0.00000 0.00006 0.00006 2.07922 A1 1.98611 -0.00007 0.00000 -0.00012 -0.00012 1.98598 A2 2.03544 -0.00263 0.00000 0.00047 0.00047 2.03592 A3 1.40464 0.00205 0.00000 0.00409 0.00411 1.40875 A4 2.23677 0.00423 0.00000 0.00156 0.00154 2.23830 A5 2.03539 -0.00112 0.00000 -0.00008 -0.00008 2.03531 A6 2.16860 0.00570 0.00000 0.00262 0.00259 2.17119 A7 1.92510 -0.00185 0.00000 -0.00143 -0.00146 1.92364 A8 1.74412 -0.00265 0.00000 -0.00605 -0.00607 1.73805 A9 1.55421 -0.00169 0.00000 0.00239 0.00238 1.55660 A10 0.86883 0.00199 0.00000 0.00031 0.00032 0.86915 A11 2.03558 -0.00203 0.00000 -0.00005 -0.00004 2.03554 A12 2.03573 -0.00063 0.00000 -0.00008 -0.00008 2.03565 A13 1.92364 0.00039 0.00000 0.00133 0.00130 1.92494 A14 1.73832 -0.00169 0.00000 0.00580 0.00579 1.74410 A15 1.98584 0.00008 0.00000 -0.00017 -0.00018 1.98566 A16 2.17094 0.00620 0.00000 -0.00256 -0.00258 2.16836 A17 1.70373 -0.00089 0.00000 0.00030 0.00030 1.70404 A18 1.40870 -0.00089 0.00000 -0.00361 -0.00360 1.40510 A19 1.21153 -0.00370 0.00000 -0.00350 -0.00351 1.20801 A20 1.78850 -0.00073 0.00000 0.00015 0.00015 1.78865 A21 0.78548 0.00296 0.00000 -0.00021 -0.00021 0.78526 A22 1.40698 0.00210 0.00000 0.00443 0.00444 1.41142 A23 1.58368 -0.00088 0.00000 -0.00436 -0.00435 1.57933 A24 2.26477 0.00512 0.00000 -0.00066 -0.00071 2.26406 A25 2.15956 0.00515 0.00000 0.00152 0.00148 2.16104 A26 1.47668 -0.00152 0.00000 0.00411 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1063,0.00000635,-0.00000258,-0.00000382,-0.00002473,-0.00114504,0.0220 4170,0.04964493,0.00000682,0.00002046,0.00000071,-0.00000462,0.0000100 0,0.00001415,-0.00001483,0.00001982,0.00001558,-0.00000168,-0.00000623 ,0.00000182,0.00003850,-0.00001341,-0.00003802,0.00000020,0.00000162,0 .00000124,-0.02371249,-0.00803276,0.04832745,-0.00000195,-0.00000464,- 0.00001104,0.00000215,-0.00000857,-0.00000305|||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 12:19:26 2011.