Entering Link 1 = C:\G09W\l1.exe PID= 2452. 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 15-Feb-2012 ****************************************** %chk=H:\Computational\Module 3\Part 1\chair\chair ts 2.chk ------------------------------------------------------ # opt=(calcfc,modredundant) hf/3-21g geom=connectivity ------------------------------------------------------ 1/10=4,18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01145 0.73752 0.55674 H 0.01143 1.81316 0.55674 C -1.2163 0.08891 0.55674 H -2.13795 0.63686 0.55674 H -1.27765 -0.98331 0.55674 C 1.2392 0.0889 0.55674 H 1.30052 -0.98333 0.55674 H 2.16086 0.63682 0.55674 C -0.01299 -1.19287 -1.61554 H -0.0757 -2.25459 -1.77622 C -1.20083 -0.48115 -1.51282 H -2.15284 -0.96834 -1.59031 H -1.19958 0.58077 -1.35236 C 1.25048 -0.62414 -1.52447 H 1.3742 0.43065 -1.36458 H 2.13862 -1.21864 -1.61069 The following ModRedundant input section has been read: B 6 14 2.2000 F B 3 11 2.2000 F Iteration 1 RMS(Cart)= 0.00325357 RMS(Int)= 0.00715154 Iteration 2 RMS(Cart)= 0.00002048 RMS(Int)= 0.00715149 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00715149 Iteration 1 RMS(Cart)= 0.00217591 RMS(Int)= 0.00484124 Iteration 2 RMS(Cart)= 0.00146318 RMS(Int)= 0.00534234 Iteration 3 RMS(Cart)= 0.00098786 RMS(Int)= 0.00614859 Iteration 4 RMS(Cart)= 0.00066894 RMS(Int)= 0.00683864 Iteration 5 RMS(Cart)= 0.00045395 RMS(Int)= 0.00735463 Iteration 6 RMS(Cart)= 0.00030853 RMS(Int)= 0.00772280 Iteration 7 RMS(Cart)= 0.00020992 RMS(Int)= 0.00798015 Iteration 8 RMS(Cart)= 0.00014293 RMS(Int)= 0.00815821 Iteration 9 RMS(Cart)= 0.00009738 RMS(Int)= 0.00828070 Iteration 10 RMS(Cart)= 0.00006636 RMS(Int)= 0.00836468 Iteration 11 RMS(Cart)= 0.00004524 RMS(Int)= 0.00842214 Iteration 12 RMS(Cart)= 0.00003084 RMS(Int)= 0.00846141 Iteration 13 RMS(Cart)= 0.00002103 RMS(Int)= 0.00848823 Iteration 14 RMS(Cart)= 0.00001434 RMS(Int)= 0.00850653 Iteration 15 RMS(Cart)= 0.00000978 RMS(Int)= 0.00851901 Iteration 16 RMS(Cart)= 0.00000667 RMS(Int)= 0.00852753 Iteration 17 RMS(Cart)= 0.00000455 RMS(Int)= 0.00853334 Iteration 18 RMS(Cart)= 0.00000310 RMS(Int)= 0.00853730 Iteration 19 RMS(Cart)= 0.00000212 RMS(Int)= 0.00854000 Iteration 20 RMS(Cart)= 0.00000144 RMS(Int)= 0.00854185 Iteration 21 RMS(Cart)= 0.00000098 RMS(Int)= 0.00854310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3808 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.278 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3793 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0604 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0792 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.2 frozen, calculate D2E/DX2 analyt! ! R9 R(3,13) 1.994 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.5614 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.5325 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.1571 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(6,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R16 R(6,15) 1.9525 calculate D2E/DX2 analytically ! ! R17 R(7,14) 2.1118 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3829 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3919 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0831 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0756 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.694 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.0079 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 94.1849 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 97.4727 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 124.2981 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 116.8667 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 115.2671 calculate D2E/DX2 analytically ! ! A8 A(13,1,15) 66.9308 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 122.5305 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 120.7097 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 96.5297 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 116.7208 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 83.0655 calculate D2E/DX2 analytically ! ! A14 A(5,3,13) 102.8419 calculate D2E/DX2 analytically ! ! A15 A(3,5,9) 94.2864 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 121.0365 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 121.3988 calculate D2E/DX2 analytically ! ! A18 A(1,6,14) 99.4131 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 117.5645 calculate D2E/DX2 analytically ! ! A20 A(7,6,15) 99.8484 calculate D2E/DX2 analytically ! ! A21 A(8,6,14) 99.0081 calculate D2E/DX2 analytically ! ! A22 A(8,6,15) 81.2374 calculate D2E/DX2 analytically ! ! A23 A(5,9,10) 100.8454 calculate D2E/DX2 analytically ! ! A24 A(5,9,14) 110.3707 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 117.5877 calculate D2E/DX2 analytically ! ! A26 A(10,9,14) 118.0365 calculate D2E/DX2 analytically ! ! A27 A(11,9,14) 124.3757 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 101.7079 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 101.0313 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 44.3981 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 125.9509 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 86.4195 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 55.4825 calculate D2E/DX2 analytically ! ! A34 A(5,11,12) 86.86 calculate D2E/DX2 analytically ! ! A35 A(5,11,13) 93.3251 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 121.8285 calculate D2E/DX2 analytically ! ! A37 A(9,11,13) 120.4866 calculate D2E/DX2 analytically ! ! A38 A(12,11,13) 117.6664 calculate D2E/DX2 analytically ! ! A39 A(1,13,11) 102.5818 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 101.5784 calculate D2E/DX2 analytically ! ! A41 A(6,14,16) 104.8525 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 91.3952 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 90.8521 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 87.9007 calculate D2E/DX2 analytically ! ! A45 A(9,14,15) 121.2585 calculate D2E/DX2 analytically ! ! A46 A(9,14,16) 121.2699 calculate D2E/DX2 analytically ! ! A47 A(15,14,16) 117.4711 calculate D2E/DX2 analytically ! ! A48 A(1,15,14) 100.7234 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.1964 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 178.852 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 104.2337 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -178.8356 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -1.18 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -75.7983 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -114.3064 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 63.3492 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,11) -11.2691 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -179.9766 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 0.1921 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) -106.4941 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,7) 0.0555 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,8) -179.7758 calculate D2E/DX2 analytically ! ! D15 D(3,1,6,14) 73.538 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,7) -69.9504 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,8) 110.2182 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,14) 3.532 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,11) 175.0783 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,11) 51.354 calculate D2E/DX2 analytically ! ! D21 D(15,1,13,11) 78.73 calculate D2E/DX2 analytically ! ! D22 D(2,1,15,14) -169.411 calculate D2E/DX2 analytically ! ! D23 D(3,1,15,14) -43.1193 calculate D2E/DX2 analytically ! ! D24 D(13,1,15,14) -78.0281 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,9) -58.9019 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,9) 118.8853 calculate D2E/DX2 analytically ! ! D27 D(13,3,5,9) 30.2536 calculate D2E/DX2 analytically ! ! D28 D(1,3,11,9) 55.8213 calculate D2E/DX2 analytically ! ! D29 D(1,3,11,12) -178.0839 calculate D2E/DX2 analytically ! ! D30 D(3,5,9,10) -175.7799 calculate D2E/DX2 analytically ! ! D31 D(3,5,9,14) 58.6537 calculate D2E/DX2 analytically ! ! D32 D(1,6,14,9) -48.4736 calculate D2E/DX2 analytically ! ! D33 D(1,6,14,16) -175.5227 calculate D2E/DX2 analytically ! ! D34 D(8,6,14,9) -172.5971 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,16) 60.3537 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,3) 111.4642 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,4) 111.5095 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,12) 0.4482 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,13) 178.8455 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,3) -68.6239 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,4) -68.5787 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,12) -179.6399 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,13) -1.2427 calculate D2E/DX2 analytically ! ! D44 D(5,9,14,6) -0.0864 calculate D2E/DX2 analytically ! ! D45 D(5,9,14,7) 27.025 calculate D2E/DX2 analytically ! ! D46 D(5,9,14,15) -64.8195 calculate D2E/DX2 analytically ! ! D47 D(5,9,14,16) 115.4159 calculate D2E/DX2 analytically ! ! D48 D(10,9,14,6) -115.2454 calculate D2E/DX2 analytically ! ! D49 D(10,9,14,7) -88.134 calculate D2E/DX2 analytically ! ! D50 D(10,9,14,15) -179.9785 calculate D2E/DX2 analytically ! ! D51 D(10,9,14,16) 0.2569 calculate D2E/DX2 analytically ! ! D52 D(11,9,14,6) 64.8431 calculate D2E/DX2 analytically ! ! D53 D(11,9,14,7) 91.9545 calculate D2E/DX2 analytically ! ! D54 D(11,9,14,15) 0.11 calculate D2E/DX2 analytically ! ! D55 D(11,9,14,16) -179.6546 calculate D2E/DX2 analytically ! ! D56 D(4,11,13,1) 59.1824 calculate D2E/DX2 analytically ! ! D57 D(5,11,13,1) 34.4914 calculate D2E/DX2 analytically ! ! D58 D(9,11,13,1) -55.7758 calculate D2E/DX2 analytically ! ! D59 D(12,11,13,1) 122.6867 calculate D2E/DX2 analytically ! ! D60 D(7,14,15,1) -38.728 calculate D2E/DX2 analytically ! ! D61 D(9,14,15,1) 53.422 calculate D2E/DX2 analytically ! ! D62 D(16,14,15,1) -126.8048 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.012183 0.744915 0.567535 2 1 0 0.012644 1.820552 0.565287 3 6 0 -1.210638 0.103749 0.580674 4 1 0 -2.130890 0.630562 0.569789 5 1 0 -1.268141 -0.973818 0.564885 6 6 0 1.238477 0.091942 0.557702 7 1 0 1.294769 -0.980843 0.559049 8 1 0 2.161672 0.637229 0.551206 9 6 0 -0.016891 -1.198072 -1.625503 10 1 0 -0.079427 -2.259749 -1.786537 11 6 0 -1.203094 -0.492805 -1.536876 12 1 0 -2.156310 -0.977210 -1.616960 13 1 0 -1.195258 0.575172 -1.356689 14 6 0 1.247481 -0.625414 -1.522041 15 1 0 1.370255 0.430870 -1.360659 16 1 0 2.136087 -1.219843 -1.603899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.380782 2.108096 0.000000 4 H 2.146123 2.451700 1.060431 0.000000 5 H 2.143195 3.073909 1.079216 1.821647 0.000000 6 C 1.389340 2.119154 2.449251 3.412168 2.723790 7 H 2.150196 3.080860 2.730178 3.785747 2.562927 8 H 2.152247 2.453318 3.414373 4.292607 3.789364 9 C 2.930096 3.729950 2.826126 3.554181 2.532532 10 H 3.818121 4.710457 3.531210 4.256133 2.931867 11 C 2.727159 3.353913 2.199989 2.561405 2.157083 12 H 3.527052 4.158610 2.625331 2.714304 2.355696 13 H 2.278017 2.589206 1.993953 2.142380 2.469236 14 C 2.787488 3.444490 3.315937 4.167327 3.287096 15 H 2.379268 2.735615 3.246042 4.003064 3.555560 16 H 3.617508 4.296321 4.210086 5.133810 4.043875 6 7 8 9 10 6 C 0.000000 7 H 1.074262 0.000000 8 H 1.072226 1.835685 0.000000 9 C 2.829571 2.557325 3.585043 0.000000 10 H 3.572503 3.004295 4.345117 1.075639 0.000000 11 C 3.269626 3.297030 4.118096 1.382872 2.108802 12 H 4.170949 4.079826 5.094342 2.150806 2.446856 13 H 3.133922 3.505919 3.861721 2.145974 3.076788 14 C 2.200003 2.111753 2.593909 1.391862 2.121719 15 H 1.952523 2.384096 2.079459 2.155869 3.085835 16 H 2.683095 2.333084 2.844968 2.153197 2.454234 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.083099 1.844248 0.000000 14 C 2.454205 3.423239 2.726852 0.000000 15 H 2.739773 3.805922 2.569571 1.075572 0.000000 16 H 3.418071 4.299269 3.792235 1.072225 1.835897 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 -1.416878 0.105446 -0.247232 2 1 0 -1.995049 0.131078 -1.153907 3 6 0 -1.177323 -1.127459 0.326457 4 1 0 -1.523958 -2.033122 -0.102648 5 1 0 -0.587429 -1.211387 1.226284 6 6 0 -0.961005 1.311572 0.270172 7 1 0 -0.379198 1.342504 1.172714 8 1 0 -1.177751 2.244087 -0.212638 9 6 0 1.467588 -0.139051 0.206129 10 1 0 2.170310 -0.238862 1.014349 11 6 0 0.920564 -1.297887 -0.313677 12 1 0 1.174737 -2.265591 0.071845 13 1 0 0.194125 -1.250964 -1.115667 14 6 0 1.170444 1.142679 -0.247913 15 1 0 0.475028 1.302431 -1.052731 16 1 0 1.628845 2.008029 0.188783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5856634 3.7525749 2.3080145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1800008956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.546502906 A.U. after 13 cycles Convg = 0.9021D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.95D-02 1.44D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.45D-03 2.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.32D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.14D-07 1.45D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.13D-09 9.78D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.67D-11 7.03D-07. Inverted reduced A of dimension 228 with in-core refinement. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17492 -11.17440 -11.16865 -11.16766 -11.16218 Alpha occ. eigenvalues -- -11.16156 -1.10126 -1.03696 -0.96192 -0.87483 Alpha occ. eigenvalues -- -0.77892 -0.74231 -0.66497 -0.64606 -0.61230 Alpha occ. eigenvalues -- -0.59093 -0.54635 -0.52752 -0.51987 -0.50606 Alpha occ. eigenvalues -- -0.44477 -0.32085 -0.26105 Alpha virt. eigenvalues -- 0.12233 0.17016 0.27435 0.28538 0.30159 Alpha virt. eigenvalues -- 0.30284 0.31952 0.36179 0.36889 0.37429 Alpha virt. eigenvalues -- 0.38424 0.39384 0.40980 0.53408 0.54479 Alpha virt. eigenvalues -- 0.57980 0.59409 0.84834 0.91216 0.91624 Alpha virt. eigenvalues -- 0.93079 0.99589 1.00927 1.04006 1.06168 Alpha virt. eigenvalues -- 1.06785 1.07269 1.14129 1.17143 1.19786 Alpha virt. eigenvalues -- 1.21147 1.27879 1.29822 1.33089 1.33778 Alpha virt. eigenvalues -- 1.36981 1.37941 1.39685 1.41528 1.43120 Alpha virt. eigenvalues -- 1.48048 1.55365 1.66522 1.66968 1.70970 Alpha virt. eigenvalues -- 1.73107 1.85493 1.96500 2.20009 2.23208 Alpha virt. eigenvalues -- 2.40984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.329557 0.404585 0.435111 -0.046747 -0.049424 0.436416 2 H 0.404585 0.448764 -0.039954 -0.001180 0.001827 -0.037886 3 C 0.435111 -0.039954 5.402579 0.393182 0.400479 -0.094568 4 H -0.046747 -0.001180 0.393182 0.451640 -0.019865 0.002322 5 H -0.049424 0.001827 0.400479 -0.019865 0.435947 0.001435 6 C 0.436416 -0.037886 -0.094568 0.002322 0.001435 5.412274 7 H -0.048093 0.001698 0.001908 -0.000004 0.001306 0.401055 8 H -0.047095 -0.001188 0.002325 -0.000043 0.000000 0.393038 9 C -0.021844 0.000021 -0.030200 0.001009 -0.008605 -0.030744 10 H -0.000129 0.000001 0.000060 -0.000008 0.000279 0.000116 11 C -0.046614 0.000180 0.027312 -0.006397 -0.017605 -0.012301 12 H 0.001187 -0.000008 -0.003028 -0.000054 -0.000953 0.000085 13 H -0.020660 0.000472 -0.030789 -0.001790 0.000683 0.000335 14 C -0.039684 0.000232 -0.010862 0.000069 0.000412 0.026448 15 H -0.016658 0.000353 0.000325 -0.000004 0.000065 -0.029939 16 H 0.001048 -0.000006 0.000049 0.000000 0.000001 -0.002673 7 8 9 10 11 12 1 C -0.048093 -0.047095 -0.021844 -0.000129 -0.046614 0.001187 2 H 0.001698 -0.001188 0.000021 0.000001 0.000180 -0.000008 3 C 0.001908 0.002325 -0.030200 0.000060 0.027312 -0.003028 4 H -0.000004 -0.000043 0.001009 -0.000008 -0.006397 -0.000054 5 H 0.001306 0.000000 -0.008605 0.000279 -0.017605 -0.000953 6 C 0.401055 0.393038 -0.030744 0.000116 -0.012301 0.000085 7 H 0.430375 -0.018723 -0.008471 0.000183 0.000408 -0.000001 8 H -0.018723 0.455975 0.001028 -0.000007 0.000073 0.000000 9 C -0.008471 0.001028 5.281054 0.405243 0.430487 -0.046485 10 H 0.000183 -0.000007 0.405243 0.450420 -0.039662 -0.001374 11 C 0.000408 0.000073 0.430487 -0.039662 5.399432 0.392558 12 H -0.000001 0.000000 -0.046485 -0.001374 0.392558 0.456884 13 H 0.000079 -0.000005 -0.051369 0.001833 0.410301 -0.020056 14 C -0.018740 -0.007127 0.434612 -0.037678 -0.090895 0.002269 15 H -0.000667 -0.002434 -0.048735 0.001692 0.002094 -0.000006 16 H -0.001009 0.000029 -0.046452 -0.001341 0.002273 -0.000041 13 14 15 16 1 C -0.020660 -0.039684 -0.016658 0.001048 2 H 0.000472 0.000232 0.000353 -0.000006 3 C -0.030789 -0.010862 0.000325 0.000049 4 H -0.001790 0.000069 -0.000004 0.000000 5 H 0.000683 0.000412 0.000065 0.000001 6 C 0.000335 0.026448 -0.029939 -0.002673 7 H 0.000079 -0.018740 -0.000667 -0.001009 8 H -0.000005 -0.007127 -0.002434 0.000029 9 C -0.051369 0.434612 -0.048735 -0.046452 10 H 0.001833 -0.037678 0.001692 -0.001341 11 C 0.410301 -0.090895 0.002094 0.002273 12 H -0.020056 0.002269 -0.000006 -0.000041 13 H 0.452570 0.001744 0.001327 0.000000 14 C 0.001744 5.394217 0.408235 0.392194 15 H 0.001327 0.408235 0.445544 -0.020324 16 H 0.000000 0.392194 -0.020324 0.458995 Mulliken atomic charges: 1 1 C -0.270957 2 H 0.222091 3 C -0.453929 4 H 0.227871 5 H 0.254017 6 C -0.465413 7 H 0.258697 8 H 0.224155 9 C -0.260550 10 H 0.220371 11 C -0.451645 12 H 0.219023 13 H 0.255325 14 C -0.455447 15 H 0.259134 16 H 0.217256 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048866 3 C 0.027959 6 C 0.017438 9 C -0.040179 11 C 0.022703 14 C 0.020944 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.534372 2 H 0.510131 3 C -0.824789 4 H 0.537751 5 H 0.310495 6 C -0.853434 7 H 0.318338 8 H 0.538712 9 C -0.554338 10 H 0.534328 11 C -0.820863 12 H 0.550274 13 H 0.280137 14 C -0.845365 15 H 0.292570 16 H 0.560426 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024241 2 H 0.000000 3 C 0.023457 4 H 0.000000 5 H 0.000000 6 C 0.003616 7 H 0.000000 8 H 0.000000 9 C -0.020010 10 H 0.000000 11 C 0.009548 12 H 0.000000 13 H 0.000000 14 C 0.007631 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 590.5501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1102 Y= -0.0262 Z= 0.1332 Tot= 0.1748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9893 YY= -35.0642 ZZ= -39.5665 XY= 0.8506 XZ= 5.4435 YZ= -0.5377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4493 YY= 4.4758 ZZ= -0.0265 XY= 0.8506 XZ= 5.4435 YZ= -0.5377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6196 YYY= -0.2701 ZZZ= 0.8254 XYY= -0.3298 XXY= -0.5262 XXZ= 0.5461 XZZ= -1.1842 YZZ= 0.2448 YYZ= 0.1545 XYZ= 0.1027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.6823 YYYY= -309.2602 ZZZZ= -85.5244 XXXY= 4.3336 XXXZ= 26.5359 YYYX= 2.6784 YYYZ= -2.8932 ZZZX= 10.5865 ZZZY= -1.0919 XXYY= -118.8293 XXZZ= -82.9142 YYZZ= -72.1039 XXYZ= -0.5250 YYXZ= 9.8903 ZZXY= 0.3483 N-N= 2.291800008956D+02 E-N=-9.963843668997D+02 KE= 2.312239700299D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.716 0.877 79.025 3.258 -0.457 39.729 Calling FoFJK, ICntrl= 100147 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 0.007815735 -0.003431949 0.044765491 2 1 0.000736867 0.000877702 -0.001928596 3 6 0.018721247 -0.027213768 -0.017039930 4 1 -0.006768801 0.006050278 0.005753095 5 1 -0.001205715 0.008643124 0.028446659 6 6 -0.018923745 -0.012529006 -0.008832310 7 1 0.001939380 0.006008197 0.029423379 8 1 -0.000408345 -0.000183205 0.004448524 9 6 0.006780114 0.008561148 -0.026127743 10 1 0.000980920 -0.000887228 0.002283727 11 6 0.009339552 0.019561167 0.016596229 12 1 0.000320008 0.000325567 -0.003363405 13 1 -0.004793514 -0.011144023 -0.042382057 14 6 -0.016947679 0.011560760 0.009094223 15 1 0.002444948 -0.006096582 -0.041264012 16 1 -0.000030973 -0.000102183 0.000126725 ------------------------------------------------------------------- Cartesian Forces: Max 0.044765491 RMS 0.015640116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017432792 RMS 0.004985687 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00244 0.00720 0.00818 0.00957 0.01177 Eigenvalues --- 0.01253 0.01466 0.01549 0.01633 0.01767 Eigenvalues --- 0.01901 0.02117 0.02208 0.02357 0.02429 Eigenvalues --- 0.03546 0.04630 0.05384 0.06892 0.07293 Eigenvalues --- 0.08454 0.08529 0.09680 0.10887 0.11503 Eigenvalues --- 0.11995 0.25597 0.27199 0.30473 0.31380 Eigenvalues --- 0.33660 0.35279 0.38078 0.38939 0.40112 Eigenvalues --- 0.40278 0.40284 0.40519 0.42803 0.47018 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74123840D-02 EMin= 2.43845579D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.01927494 RMS(Int)= 0.00056572 Iteration 2 RMS(Cart)= 0.00040188 RMS(Int)= 0.00034259 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00034259 Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00002784 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00003090 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00003531 Iteration 4 RMS(Cart)= 0.00000388 RMS(Int)= 0.00003874 Iteration 5 RMS(Cart)= 0.00000243 RMS(Int)= 0.00004112 Iteration 6 RMS(Cart)= 0.00000154 RMS(Int)= 0.00004272 Iteration 7 RMS(Cart)= 0.00000100 RMS(Int)= 0.00004378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00088 0.00000 0.00010 0.00010 2.03276 R2 2.60930 -0.00878 0.00000 -0.00515 -0.00580 2.60350 R3 2.62547 -0.01511 0.00000 -0.01130 -0.01155 2.61392 R4 4.30483 0.01264 0.00000 0.10573 0.10561 4.41044 R5 4.49616 0.00702 0.00000 0.07757 0.07752 4.57368 R6 2.00392 0.00893 0.00000 0.00941 0.00928 2.01320 R7 2.03942 -0.01319 0.00000 -0.01422 -0.01419 2.02523 R8 4.15738 -0.00141 0.00000 0.00000 0.00002 4.15740 R9 3.76803 0.01237 0.00000 0.10658 0.10657 3.87459 R10 4.84035 0.00260 0.00000 0.00894 0.00871 4.84907 R11 4.78579 0.00514 0.00000 0.05812 0.05795 4.84374 R12 4.07630 0.00925 0.00000 0.08426 0.08409 4.16039 R13 2.03006 -0.00858 0.00000 -0.00993 -0.00967 2.02039 R14 2.02621 -0.00047 0.00000 0.00003 0.00003 2.02625 R15 4.15740 0.00180 0.00000 0.00000 0.00000 4.15740 R16 3.68973 0.01491 0.00000 0.11627 0.11624 3.80597 R17 3.99064 0.01614 0.00000 0.12561 0.12521 4.11584 R18 2.03266 0.00048 0.00000 0.00033 0.00033 2.03300 R19 2.61325 -0.00726 0.00000 -0.00630 -0.00632 2.60693 R20 2.63024 -0.01532 0.00000 -0.01278 -0.01269 2.61755 R21 2.02623 -0.00018 0.00000 0.00027 0.00027 2.02649 R22 2.04676 -0.01743 0.00000 -0.02021 -0.01994 2.02682 R23 2.03254 -0.01317 0.00000 -0.01478 -0.01455 2.01799 R24 2.02621 0.00002 0.00000 0.00054 0.00054 2.02675 A1 2.05415 0.00206 0.00000 0.00819 0.00800 2.06214 A2 2.05963 0.00129 0.00000 0.00802 0.00793 2.06756 A3 1.64384 0.00026 0.00000 -0.01600 -0.01584 1.62799 A4 1.70122 -0.00074 0.00000 -0.02075 -0.02068 1.68054 A5 2.16941 -0.00335 0.00000 -0.01620 -0.01608 2.15333 A6 2.03971 -0.00438 0.00000 -0.01394 -0.01411 2.02560 A7 2.01179 -0.00277 0.00000 -0.00826 -0.00839 2.00340 A8 1.16816 -0.00604 0.00000 -0.02495 -0.02509 1.14307 A9 2.13856 -0.00381 0.00000 -0.00726 -0.00789 2.13067 A10 2.10678 0.00309 0.00000 0.00554 0.00466 2.11144 A11 1.68476 0.00043 0.00000 0.00480 0.00474 1.68950 A12 2.03716 0.00093 0.00000 0.00363 0.00379 2.04095 A13 1.44977 -0.00045 0.00000 0.00066 0.00093 1.45070 A14 1.79493 0.00184 0.00000 0.03615 0.03604 1.83097 A15 1.64561 -0.00433 0.00000 -0.03588 -0.03594 1.60966 A16 2.11249 0.00394 0.00000 0.00482 0.00384 2.11633 A17 2.11881 -0.00199 0.00000 -0.00241 -0.00275 2.11606 A18 1.73509 -0.00040 0.00000 -0.00331 -0.00348 1.73160 A19 2.05189 -0.00198 0.00000 -0.00258 -0.00334 2.04855 A20 1.74268 0.00364 0.00000 0.05867 0.05848 1.80116 A21 1.72802 0.00055 0.00000 0.00124 0.00113 1.72914 A22 1.41786 0.00156 0.00000 0.00603 0.00643 1.42429 A23 1.76008 -0.00017 0.00000 -0.01411 -0.01424 1.74585 A24 1.92633 -0.00258 0.00000 -0.01135 -0.01143 1.91490 A25 2.05229 0.00137 0.00000 0.00488 0.00494 2.05723 A26 2.06013 -0.00010 0.00000 -0.00097 -0.00088 2.05925 A27 2.17077 -0.00127 0.00000 -0.00388 -0.00417 2.16660 A28 1.77514 -0.00157 0.00000 -0.00701 -0.00720 1.76794 A29 1.76333 0.00065 0.00000 0.00420 0.00399 1.76732 A30 0.77489 -0.00145 0.00000 -0.00510 -0.00516 0.76974 A31 2.19826 0.00023 0.00000 -0.00586 -0.00605 2.19220 A32 1.50831 0.00070 0.00000 0.00456 0.00465 1.51296 A33 0.96835 0.00397 0.00000 0.04267 0.04341 1.01176 A34 1.51599 0.00140 0.00000 0.00747 0.00741 1.52340 A35 1.62883 0.00349 0.00000 0.04473 0.04500 1.67383 A36 2.12631 -0.00150 0.00000 -0.00314 -0.00326 2.12304 A37 2.10289 0.00286 0.00000 0.00922 0.00835 2.11124 A38 2.05367 -0.00121 0.00000 -0.00479 -0.00509 2.04857 A39 1.79039 -0.00427 0.00000 -0.04723 -0.04726 1.74313 A40 1.77288 -0.00030 0.00000 -0.00114 -0.00135 1.77153 A41 1.83002 -0.00023 0.00000 -0.00730 -0.00766 1.82237 A42 1.59515 0.00132 0.00000 -0.00336 -0.00334 1.59180 A43 1.58567 0.00331 0.00000 0.04955 0.04938 1.63505 A44 1.53416 0.00026 0.00000 -0.00108 -0.00095 1.53320 A45 2.11636 0.00420 0.00000 0.01100 0.00980 2.12616 A46 2.11656 -0.00197 0.00000 -0.00518 -0.00513 2.11143 A47 2.05026 -0.00225 0.00000 -0.00599 -0.00602 2.04424 A48 1.75795 -0.00472 0.00000 -0.04552 -0.04553 1.71243 D1 0.02088 -0.00289 0.00000 -0.03092 -0.03087 -0.00999 D2 3.12156 0.00369 0.00000 0.02677 0.02699 -3.13464 D3 1.81922 -0.00417 0.00000 -0.02672 -0.02706 1.79216 D4 -3.12127 -0.00131 0.00000 -0.01136 -0.01117 -3.13244 D5 -0.02059 0.00526 0.00000 0.04633 0.04670 0.02610 D6 -1.32293 -0.00260 0.00000 -0.00716 -0.00736 -1.33029 D7 -1.99502 0.00008 0.00000 0.00276 0.00278 -1.99224 D8 1.10565 0.00665 0.00000 0.06045 0.06065 1.16630 D9 -0.19668 -0.00120 0.00000 0.00696 0.00659 -0.19009 D10 -3.14118 -0.00602 0.00000 -0.04463 -0.04484 3.09716 D11 0.00335 0.00278 0.00000 0.02607 0.02604 0.02940 D12 -1.85867 0.00308 0.00000 0.02769 0.02802 -1.83066 D13 0.00097 -0.00760 0.00000 -0.06425 -0.06461 -0.06364 D14 -3.13768 0.00120 0.00000 0.00646 0.00628 -3.13140 D15 1.28348 0.00150 0.00000 0.00808 0.00825 1.29173 D16 -1.22087 -0.00682 0.00000 -0.06642 -0.06657 -1.28744 D17 1.92367 0.00197 0.00000 0.00428 0.00432 1.92799 D18 0.06165 0.00228 0.00000 0.00591 0.00629 0.06794 D19 3.05569 -0.00004 0.00000 0.01013 0.01009 3.06578 D20 0.89630 -0.00060 0.00000 0.01388 0.01364 0.90994 D21 1.37410 0.00104 0.00000 0.02662 0.02629 1.40039 D22 -2.95678 -0.00020 0.00000 -0.01697 -0.01699 -2.97377 D23 -0.75257 -0.00052 0.00000 -0.02930 -0.02890 -0.78147 D24 -1.36185 -0.00033 0.00000 -0.02872 -0.02815 -1.39000 D25 -1.02803 -0.00555 0.00000 -0.04022 -0.04022 -1.06825 D26 2.07494 0.00054 0.00000 0.01397 0.01451 2.08945 D27 0.52803 -0.00007 0.00000 -0.00557 -0.00558 0.52244 D28 0.97427 0.00234 0.00000 0.00640 0.00651 0.98078 D29 -3.10815 0.00034 0.00000 0.00189 0.00170 -3.10645 D30 -3.06794 -0.00084 0.00000 0.00538 0.00528 -3.06266 D31 1.02370 0.00066 0.00000 0.02058 0.02002 1.04372 D32 -0.84602 -0.00322 0.00000 -0.01770 -0.01795 -0.86397 D33 -3.06345 -0.00074 0.00000 -0.00795 -0.00807 -3.07152 D34 -3.01239 -0.00116 0.00000 -0.01452 -0.01433 -3.02672 D35 1.05337 0.00131 0.00000 -0.00477 -0.00445 1.04892 D36 1.94542 -0.00314 0.00000 -0.02166 -0.02205 1.92337 D37 1.94621 -0.00232 0.00000 -0.02194 -0.02204 1.92417 D38 0.00782 -0.00210 0.00000 -0.02030 -0.02026 -0.01244 D39 3.12144 0.00438 0.00000 0.03570 0.03607 -3.12568 D40 -1.19771 -0.00167 0.00000 -0.00360 -0.00393 -1.20165 D41 -1.19692 -0.00085 0.00000 -0.00389 -0.00392 -1.20085 D42 -3.13531 -0.00063 0.00000 -0.00225 -0.00215 -3.13746 D43 -0.02169 0.00585 0.00000 0.05375 0.05418 0.03249 D44 -0.00151 0.00081 0.00000 0.00169 0.00226 0.00075 D45 0.47167 -0.00182 0.00000 -0.00787 -0.00798 0.46369 D46 -1.13131 -0.00669 0.00000 -0.06430 -0.06452 -1.19584 D47 2.01439 -0.00073 0.00000 -0.01120 -0.01114 2.00325 D48 -2.01141 0.00306 0.00000 0.02948 0.02992 -1.98149 D49 -1.53823 0.00043 0.00000 0.01993 0.01968 -1.51855 D50 -3.14122 -0.00444 0.00000 -0.03651 -0.03686 3.10511 D51 0.00448 0.00152 0.00000 0.01659 0.01653 0.02101 D52 1.13173 0.00158 0.00000 0.01135 0.01178 1.14351 D53 1.60491 -0.00105 0.00000 0.00180 0.00154 1.60645 D54 0.00192 -0.00592 0.00000 -0.05464 -0.05500 -0.05308 D55 -3.13556 0.00004 0.00000 -0.00154 -0.00161 -3.13718 D56 1.03293 -0.00511 0.00000 -0.03879 -0.03704 0.99588 D57 0.60199 -0.00246 0.00000 -0.01889 -0.01831 0.58368 D58 -0.97347 -0.00531 0.00000 -0.04100 -0.04093 -1.01440 D59 2.14129 0.00090 0.00000 0.01273 0.01309 2.15438 D60 -0.67593 0.00299 0.00000 0.02389 0.02322 -0.65271 D61 0.93239 0.00671 0.00000 0.05049 0.05044 0.98283 D62 -2.21316 0.00097 0.00000 -0.00066 -0.00099 -2.21415 Item Value Threshold Converged? Maximum Force 0.017275 0.000450 NO RMS Force 0.005012 0.000300 NO Maximum Displacement 0.112201 0.001800 NO RMS Displacement 0.019322 0.001200 NO Predicted change in Energy=-1.557930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016389 0.740600 0.572582 2 1 0 0.018306 1.816160 0.555935 3 6 0 -1.199491 0.092795 0.581104 4 1 0 -2.123286 0.623411 0.580767 5 1 0 -1.254231 -0.977268 0.603992 6 6 0 1.231076 0.078978 0.562210 7 1 0 1.282410 -0.987452 0.618424 8 1 0 2.157977 0.618007 0.565121 9 6 0 -0.017173 -1.188109 -1.631005 10 1 0 -0.073479 -2.252535 -1.776630 11 6 0 -1.201243 -0.485935 -1.541409 12 1 0 -2.152446 -0.974077 -1.624558 13 1 0 -1.202991 0.578635 -1.410845 14 6 0 1.238077 -0.611862 -1.526499 15 1 0 1.366079 0.442345 -1.414168 16 1 0 2.126944 -1.206456 -1.608058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075690 0.000000 3 C 1.377711 2.110366 0.000000 4 H 2.142898 2.451465 1.065340 0.000000 5 H 2.136945 3.069999 1.071707 1.821529 0.000000 6 C 1.383226 2.118643 2.430679 3.398307 2.700768 7 H 2.142679 3.076053 2.707057 3.767633 2.536702 8 H 2.145107 2.452315 3.398337 4.281295 3.766906 9 C 2.928625 3.716126 2.816384 3.550951 2.563197 10 H 3.806013 4.690795 3.511038 4.246185 2.947515 11 C 2.730564 3.344517 2.199999 2.566017 2.201582 12 H 3.531486 4.153569 2.628933 2.723284 2.402756 13 H 2.333904 2.625120 2.050345 2.194417 2.546179 14 C 2.779895 3.423399 3.298525 4.155144 3.299107 15 H 2.420289 2.754118 3.268860 4.023458 3.599207 16 H 3.605643 4.273807 4.188754 5.118967 4.046979 6 7 8 9 10 6 C 0.000000 7 H 1.069144 0.000000 8 H 1.072244 1.829470 0.000000 9 C 2.823797 2.605592 3.579987 0.000000 10 H 3.550773 3.029051 4.324721 1.075816 0.000000 11 C 3.265045 3.329404 4.115887 1.379528 2.109041 12 H 4.164025 4.102363 5.090106 2.145983 2.445339 13 H 3.172898 3.570403 3.898987 2.139163 3.070035 14 C 2.200003 2.178009 2.594932 1.385147 2.115313 15 H 2.014034 2.486513 2.139052 2.149135 3.076700 16 H 2.676749 2.391322 2.837664 2.144318 2.442245 11 12 13 14 15 11 C 0.000000 12 H 1.072373 0.000000 13 H 1.072548 1.832500 0.000000 14 C 2.442614 3.411226 2.718358 0.000000 15 H 2.732954 3.798755 2.572685 1.067874 0.000000 16 H 3.405940 4.285727 3.783373 1.072511 1.826213 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 -1.418155 0.067681 -0.258876 2 1 0 -1.972814 0.075409 -1.180506 3 6 0 -1.142034 -1.150012 0.323421 4 1 0 -1.467426 -2.069172 -0.105780 5 1 0 -0.598145 -1.210117 1.244902 6 6 0 -1.000218 1.275920 0.269142 7 1 0 -0.481315 1.323541 1.202705 8 1 0 -1.242584 2.204989 -0.208138 9 6 0 1.467362 -0.095893 0.214286 10 1 0 2.150971 -0.166554 1.041973 11 6 0 0.962345 -1.269064 -0.306988 12 1 0 1.244596 -2.226380 0.085267 13 1 0 0.288589 -1.257178 -1.141417 14 6 0 1.135239 1.166720 -0.248461 15 1 0 0.488739 1.307126 -1.086720 16 1 0 1.562156 2.046219 0.192565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6103538 3.7451354 2.3203397 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4064834492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.562059927 A.U. after 13 cycles Convg = 0.3455D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005073793 -0.002999853 0.040402597 2 1 0.000593231 0.000463906 -0.002183791 3 6 0.010808122 -0.018766023 -0.018655954 4 1 -0.004001119 0.003316084 0.005052199 5 1 -0.001191541 0.003696494 0.025585575 6 6 -0.011575315 -0.010644508 -0.011220458 7 1 0.001414529 0.002774294 0.025325193 8 1 -0.000013696 -0.000411280 0.003568553 9 6 0.004375566 0.005532021 -0.024719425 10 1 0.000434718 -0.000661077 0.002634533 11 6 0.005156534 0.013793598 0.017544826 12 1 0.000179884 0.000285043 -0.002904752 13 1 -0.003471401 -0.004249227 -0.036532036 14 6 -0.009901788 0.008811832 0.012473675 15 1 0.001927445 -0.001122461 -0.036372195 16 1 0.000191039 0.000181157 0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.040402597 RMS 0.013287228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012986486 RMS 0.003735331 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= -1.56D-02 DEPred=-1.56D-02 R= 9.99D-01 SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1171D+00 Trust test= 9.99D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03638854 RMS(Int)= 0.00513930 Iteration 2 RMS(Cart)= 0.00368354 RMS(Int)= 0.00197948 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00197945 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00197945 Iteration 1 RMS(Cart)= 0.00013716 RMS(Int)= 0.00021032 Iteration 2 RMS(Cart)= 0.00008167 RMS(Int)= 0.00023350 Iteration 3 RMS(Cart)= 0.00004921 RMS(Int)= 0.00026670 Iteration 4 RMS(Cart)= 0.00003006 RMS(Int)= 0.00029238 Iteration 5 RMS(Cart)= 0.00001866 RMS(Int)= 0.00031006 Iteration 6 RMS(Cart)= 0.00001177 RMS(Int)= 0.00032186 Iteration 7 RMS(Cart)= 0.00000755 RMS(Int)= 0.00032965 Iteration 8 RMS(Cart)= 0.00000492 RMS(Int)= 0.00033479 Iteration 9 RMS(Cart)= 0.00000325 RMS(Int)= 0.00033819 Iteration 10 RMS(Cart)= 0.00000217 RMS(Int)= 0.00034045 Iteration 11 RMS(Cart)= 0.00000146 RMS(Int)= 0.00034196 Iteration 12 RMS(Cart)= 0.00000099 RMS(Int)= 0.00034296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03276 0.00050 0.00019 0.00000 0.00019 2.03295 R2 2.60350 -0.00463 -0.01160 0.00000 -0.01506 2.58844 R3 2.61392 -0.00837 -0.02311 0.00000 -0.02453 2.58939 R4 4.41044 0.01060 0.21122 0.00000 0.21014 4.62058 R5 4.57368 0.00656 0.15504 0.00000 0.15465 4.72833 R6 2.01320 0.00556 0.01855 0.00000 0.01806 2.03127 R7 2.02523 -0.00775 -0.02838 0.00000 -0.02802 1.99721 R8 4.15740 -0.00161 0.00004 0.00000 0.00000 4.15740 R9 3.87459 0.01031 0.21313 0.00000 0.21213 4.08672 R10 4.84907 0.00132 0.01743 0.00000 0.01593 4.86500 R11 4.84374 0.00469 0.11590 0.00000 0.11483 4.95857 R12 4.16039 0.00766 0.16818 0.00000 0.16696 4.32735 R13 2.02039 -0.00499 -0.01934 0.00000 -0.01767 2.00272 R14 2.02625 -0.00021 0.00007 0.00000 0.00007 2.02632 R15 4.15740 0.00029 0.00000 0.00000 0.00000 4.15740 R16 3.80597 0.01206 0.23248 0.00000 0.23165 4.03762 R17 4.11584 0.01299 0.25041 0.00000 0.24761 4.36345 R18 2.03300 0.00027 0.00067 0.00000 0.00067 2.03367 R19 2.60693 -0.00401 -0.01264 0.00000 -0.01284 2.59409 R20 2.61755 -0.00864 -0.02538 0.00000 -0.02482 2.59272 R21 2.02649 -0.00006 0.00053 0.00000 0.00053 2.02702 R22 2.02682 -0.01027 -0.03988 0.00000 -0.03824 1.98858 R23 2.01799 -0.00772 -0.02909 0.00000 -0.02785 1.99014 R24 2.02675 0.00006 0.00108 0.00000 0.00108 2.02783 A1 2.06214 0.00145 0.01599 0.00000 0.01487 2.07701 A2 2.06756 0.00104 0.01586 0.00000 0.01536 2.08292 A3 1.62799 -0.00048 -0.03168 0.00000 -0.03076 1.59724 A4 1.68054 -0.00125 -0.04137 0.00000 -0.04093 1.63960 A5 2.15333 -0.00252 -0.03216 0.00000 -0.03159 2.12174 A6 2.02560 -0.00287 -0.02822 0.00000 -0.02922 1.99638 A7 2.00340 -0.00175 -0.01678 0.00000 -0.01743 1.98598 A8 1.14307 -0.00400 -0.05018 0.00000 -0.05070 1.09237 A9 2.13067 -0.00261 -0.01578 0.00000 -0.01939 2.11128 A10 2.11144 0.00181 0.00933 0.00000 0.00395 2.11539 A11 1.68950 0.00038 0.00948 0.00000 0.00914 1.69864 A12 2.04095 0.00072 0.00758 0.00000 0.00821 2.04916 A13 1.45070 -0.00015 0.00186 0.00000 0.00331 1.45401 A14 1.83097 0.00270 0.07209 0.00000 0.07175 1.90273 A15 1.60966 -0.00399 -0.07189 0.00000 -0.07245 1.53722 A16 2.11633 0.00220 0.00769 0.00000 0.00164 2.11797 A17 2.11606 -0.00130 -0.00549 0.00000 -0.00750 2.10856 A18 1.73160 -0.00039 -0.00697 0.00000 -0.00807 1.72353 A19 2.04855 -0.00137 -0.00667 0.00000 -0.01115 2.03740 A20 1.80116 0.00447 0.11696 0.00000 0.11622 1.91739 A21 1.72914 0.00035 0.00225 0.00000 0.00157 1.73072 A22 1.42429 0.00109 0.01287 0.00000 0.01490 1.43919 A23 1.74585 -0.00075 -0.02848 0.00000 -0.02917 1.71667 A24 1.91490 -0.00164 -0.02286 0.00000 -0.02328 1.89162 A25 2.05723 0.00098 0.00987 0.00000 0.01029 2.06752 A26 2.05925 -0.00010 -0.00176 0.00000 -0.00129 2.05796 A27 2.16660 -0.00090 -0.00834 0.00000 -0.01006 2.15654 A28 1.76794 -0.00113 -0.01439 0.00000 -0.01543 1.75252 A29 1.76732 0.00040 0.00797 0.00000 0.00668 1.77399 A30 0.76974 -0.00082 -0.01031 0.00000 -0.01060 0.75914 A31 2.19220 0.00000 -0.01211 0.00000 -0.01310 2.17911 A32 1.51296 0.00051 0.00930 0.00000 0.00973 1.52268 A33 1.01176 0.00412 0.08682 0.00000 0.09094 1.10271 A34 1.52340 0.00087 0.01482 0.00000 0.01437 1.53777 A35 1.67383 0.00407 0.08999 0.00000 0.09164 1.76547 A36 2.12304 -0.00103 -0.00653 0.00000 -0.00726 2.11578 A37 2.11124 0.00183 0.01670 0.00000 0.01139 2.12263 A38 2.04857 -0.00094 -0.01018 0.00000 -0.01211 2.03646 A39 1.74313 -0.00447 -0.09452 0.00000 -0.09478 1.64835 A40 1.77153 -0.00029 -0.00270 0.00000 -0.00392 1.76760 A41 1.82237 -0.00050 -0.01531 0.00000 -0.01742 1.80495 A42 1.59180 0.00050 -0.00668 0.00000 -0.00643 1.58538 A43 1.63505 0.00399 0.09876 0.00000 0.09806 1.73311 A44 1.53320 0.00003 -0.00190 0.00000 -0.00135 1.53185 A45 2.12616 0.00256 0.01961 0.00000 0.01247 2.13863 A46 2.11143 -0.00131 -0.01027 0.00000 -0.01004 2.10139 A47 2.04424 -0.00151 -0.01203 0.00000 -0.01224 2.03200 A48 1.71243 -0.00455 -0.09105 0.00000 -0.09130 1.62113 D1 -0.00999 -0.00288 -0.06175 0.00000 -0.06138 -0.07137 D2 -3.13464 0.00330 0.05398 0.00000 0.05513 -3.07951 D3 1.79216 -0.00342 -0.05413 0.00000 -0.05618 1.73598 D4 -3.13244 -0.00116 -0.02233 0.00000 -0.02104 3.12971 D5 0.02610 0.00502 0.09339 0.00000 0.09546 0.12157 D6 -1.33029 -0.00171 -0.01471 0.00000 -0.01584 -1.34613 D7 -1.99224 0.00001 0.00557 0.00000 0.00570 -1.98654 D8 1.16630 0.00619 0.12129 0.00000 0.12220 1.28850 D9 -0.19009 -0.00054 0.01319 0.00000 0.01090 -0.17919 D10 3.09716 -0.00522 -0.08969 0.00000 -0.09078 3.00637 D11 0.02940 0.00256 0.05209 0.00000 0.05183 0.08123 D12 -1.83066 0.00286 0.05603 0.00000 0.05792 -1.77274 D13 -0.06364 -0.00693 -0.12922 0.00000 -0.13126 -0.19490 D14 -3.13140 0.00085 0.01256 0.00000 0.01136 -3.12004 D15 1.29173 0.00114 0.01651 0.00000 0.01744 1.30917 D16 -1.28744 -0.00643 -0.13314 0.00000 -0.13380 -1.42124 D17 1.92799 0.00135 0.00863 0.00000 0.00882 1.93680 D18 0.06794 0.00165 0.01258 0.00000 0.01490 0.08284 D19 3.06578 0.00036 0.02018 0.00000 0.02006 3.08584 D20 0.90994 0.00009 0.02728 0.00000 0.02589 0.93583 D21 1.40039 0.00157 0.05258 0.00000 0.05086 1.45125 D22 -2.97377 -0.00078 -0.03399 0.00000 -0.03433 -3.00811 D23 -0.78147 -0.00126 -0.05780 0.00000 -0.05558 -0.83705 D24 -1.39000 -0.00117 -0.05630 0.00000 -0.05320 -1.44320 D25 -1.06825 -0.00463 -0.08044 0.00000 -0.08016 -1.14842 D26 2.08945 0.00128 0.02901 0.00000 0.03260 2.12205 D27 0.52244 -0.00011 -0.01117 0.00000 -0.01109 0.51135 D28 0.98078 0.00156 0.01302 0.00000 0.01370 0.99447 D29 -3.10645 0.00016 0.00340 0.00000 0.00238 -3.10407 D30 -3.06266 -0.00030 0.01056 0.00000 0.01019 -3.05247 D31 1.04372 0.00100 0.04003 0.00000 0.03694 1.08066 D32 -0.86397 -0.00259 -0.03590 0.00000 -0.03742 -0.90139 D33 -3.07152 -0.00075 -0.01614 0.00000 -0.01699 -3.08851 D34 -3.02672 -0.00120 -0.02867 0.00000 -0.02756 -3.05428 D35 1.04892 0.00064 -0.00891 0.00000 -0.00714 1.04178 D36 1.92337 -0.00273 -0.04410 0.00000 -0.04631 1.87706 D37 1.92417 -0.00219 -0.04408 0.00000 -0.04463 1.87954 D38 -0.01244 -0.00194 -0.04053 0.00000 -0.04028 -0.05272 D39 -3.12568 0.00413 0.07213 0.00000 0.07417 -3.05151 D40 -1.20165 -0.00122 -0.00787 0.00000 -0.00970 -1.21135 D41 -1.20085 -0.00068 -0.00785 0.00000 -0.00803 -1.20887 D42 -3.13746 -0.00043 -0.00430 0.00000 -0.00368 -3.14114 D43 0.03249 0.00564 0.10836 0.00000 0.11077 0.14326 D44 0.00075 0.00071 0.00452 0.00000 0.00781 0.00856 D45 0.46369 -0.00114 -0.01597 0.00000 -0.01652 0.44718 D46 -1.19584 -0.00635 -0.12905 0.00000 -0.13016 -1.32600 D47 2.00325 -0.00080 -0.02227 0.00000 -0.02188 1.98138 D48 -1.98149 0.00295 0.05985 0.00000 0.06234 -1.91915 D49 -1.51855 0.00111 0.03936 0.00000 0.03802 -1.48053 D50 3.10511 -0.00410 -0.07372 0.00000 -0.07563 3.02947 D51 0.02101 0.00144 0.03305 0.00000 0.03266 0.05367 D52 1.14351 0.00145 0.02357 0.00000 0.02602 1.16953 D53 1.60645 -0.00039 0.00308 0.00000 0.00170 1.60815 D54 -0.05308 -0.00560 -0.11000 0.00000 -0.11195 -0.16503 D55 -3.13718 -0.00006 -0.00323 0.00000 -0.00366 -3.14083 D56 0.99588 -0.00380 -0.07409 0.00000 -0.06412 0.93176 D57 0.58368 -0.00174 -0.03662 0.00000 -0.03317 0.55051 D58 -1.01440 -0.00457 -0.08186 0.00000 -0.08107 -1.09547 D59 2.15438 0.00125 0.02618 0.00000 0.02838 2.18276 D60 -0.65271 0.00228 0.04644 0.00000 0.04269 -0.61002 D61 0.98283 0.00563 0.10088 0.00000 0.10024 1.08307 D62 -2.21415 0.00029 -0.00198 0.00000 -0.00400 -2.21815 Item Value Threshold Converged? Maximum Force 0.012824 0.000450 NO RMS Force 0.003755 0.000300 NO Maximum Displacement 0.222612 0.001800 NO RMS Displacement 0.038802 0.001200 NO Predicted change in Energy=-2.407693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024570 0.728829 0.583042 2 1 0 0.029584 1.803649 0.537625 3 6 0 -1.176113 0.069622 0.581645 4 1 0 -2.104417 0.611151 0.601833 5 1 0 -1.223778 -0.981481 0.681165 6 6 0 1.215201 0.050716 0.571362 7 1 0 1.255578 -0.995398 0.736225 8 1 0 2.148230 0.578729 0.592445 9 6 0 -0.017869 -1.167538 -1.641835 10 1 0 -0.061582 -2.236786 -1.755587 11 6 0 -1.197024 -0.470600 -1.550894 12 1 0 -2.144167 -0.966262 -1.639354 13 1 0 -1.215230 0.581076 -1.519242 14 6 0 1.218817 -0.582997 -1.535390 15 1 0 1.352205 0.461556 -1.520904 16 1 0 2.108912 -1.177028 -1.615171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075791 0.000000 3 C 1.369743 2.112461 0.000000 4 H 2.132320 2.445431 1.074899 0.000000 5 H 2.119708 3.057527 1.056879 1.821618 0.000000 6 C 1.370246 2.116507 2.391411 3.366731 2.650681 7 H 2.124100 3.062216 2.659188 3.726744 2.480006 8 H 2.128979 2.447877 3.363119 4.252781 3.716526 9 C 2.923711 3.685139 2.795704 3.542804 2.623960 10 H 3.777761 4.646746 3.467615 4.223902 2.977290 11 C 2.735801 3.322452 2.200000 2.574447 2.289935 12 H 3.537768 4.139667 2.634961 2.740936 2.496429 13 H 2.445104 2.697211 2.162601 2.300112 2.698787 14 C 2.763126 3.377536 3.262429 4.127662 3.322376 15 H 2.502126 2.790714 3.311603 4.059141 3.683362 16 H 3.578954 4.224047 4.143854 5.085748 4.051941 6 7 8 9 10 6 C 0.000000 7 H 1.059795 0.000000 8 H 1.072280 1.815317 0.000000 9 C 2.811200 2.703048 3.568395 0.000000 10 H 3.503931 3.079786 4.280613 1.076170 0.000000 11 C 3.254931 3.394346 4.109224 1.372735 2.109631 12 H 4.148116 4.147588 5.078642 2.135805 2.442315 13 H 3.249446 3.698282 3.971409 2.122818 3.054032 14 C 2.200002 2.309038 2.596362 1.372010 2.103076 15 H 2.136617 2.688248 2.261333 2.132059 3.055310 16 H 2.662142 2.508033 2.820956 2.126969 2.419473 11 12 13 14 15 11 C 0.000000 12 H 1.072654 0.000000 13 H 1.052310 1.808759 0.000000 14 C 2.418505 3.386350 2.698131 0.000000 15 H 2.714477 3.778533 2.570216 1.053135 0.000000 16 H 3.381182 4.258368 3.761656 1.073083 1.807332 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 -1.415763 0.002902 -0.282955 2 1 0 -1.918652 -0.017169 -1.233757 3 6 0 -1.079961 -1.182339 0.315910 4 1 0 -1.368882 -2.122491 -0.117735 5 1 0 -0.635676 -1.204837 1.274606 6 6 0 -1.065763 1.208513 0.266204 7 1 0 -0.680572 1.274653 1.251302 8 1 0 -1.351922 2.129408 -0.202678 9 6 0 1.461927 -0.021340 0.233184 10 1 0 2.099516 -0.041885 1.099902 11 6 0 1.033971 -1.215014 -0.292550 12 1 0 1.362018 -2.151520 0.114793 13 1 0 0.476247 -1.256895 -1.183924 14 6 0 1.073012 1.202786 -0.249176 15 1 0 0.533437 1.312418 -1.146913 16 1 0 1.439939 2.105268 0.200711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6692215 3.7310517 2.3470480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0183614542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.585700029 A.U. after 13 cycles Convg = 0.4162D-08 -V/T = 2.0008 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 0.000149135 0.001045177 0.032108348 2 1 0.000375184 -0.000335347 -0.002650776 3 6 -0.006585255 -0.000906240 -0.021188781 4 1 0.000693283 -0.002114579 0.003617631 5 1 -0.001741212 -0.007415802 0.020370378 6 6 0.005025594 -0.005735364 -0.014905734 7 1 0.000649058 -0.004705621 0.017396414 8 1 0.001009943 -0.000671577 0.001885807 9 6 -0.000666655 -0.002018904 -0.022074513 10 1 -0.000659375 -0.000195768 0.003380608 11 6 -0.003145434 -0.000172245 0.019360438 12 1 -0.000185976 0.000030531 -0.001881648 13 1 -0.001572398 0.011332716 -0.026409981 14 6 0.004381630 0.001119378 0.018355487 15 1 0.001593044 0.010164471 -0.027143560 16 1 0.000679432 0.000579173 -0.000220118 ------------------------------------------------------------------- Cartesian Forces: Max 0.032108348 RMS 0.010758077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007722559 RMS 0.002697838 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 0.882 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.47768. Iteration 1 RMS(Cart)= 0.04792969 RMS(Int)= 0.02076036 Iteration 2 RMS(Cart)= 0.01424118 RMS(Int)= 0.00459925 Iteration 3 RMS(Cart)= 0.00008711 RMS(Int)= 0.00459790 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00459790 Iteration 1 RMS(Cart)= 0.00044878 RMS(Int)= 0.00066487 Iteration 2 RMS(Cart)= 0.00026741 RMS(Int)= 0.00073848 Iteration 3 RMS(Cart)= 0.00016079 RMS(Int)= 0.00084323 Iteration 4 RMS(Cart)= 0.00009778 RMS(Int)= 0.00092356 Iteration 5 RMS(Cart)= 0.00006026 RMS(Int)= 0.00097843 Iteration 6 RMS(Cart)= 0.00003770 RMS(Int)= 0.00101469 Iteration 7 RMS(Cart)= 0.00002396 RMS(Int)= 0.00103845 Iteration 8 RMS(Cart)= 0.00001547 RMS(Int)= 0.00105400 Iteration 9 RMS(Cart)= 0.00001013 RMS(Int)= 0.00106422 Iteration 10 RMS(Cart)= 0.00000672 RMS(Int)= 0.00107096 Iteration 11 RMS(Cart)= 0.00000451 RMS(Int)= 0.00107543 Iteration 12 RMS(Cart)= 0.00000305 RMS(Int)= 0.00107841 Iteration 13 RMS(Cart)= 0.00000208 RMS(Int)= 0.00108040 Iteration 14 RMS(Cart)= 0.00000142 RMS(Int)= 0.00108174 Iteration 15 RMS(Cart)= 0.00000098 RMS(Int)= 0.00108264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 -0.00022 0.00028 0.00000 0.00028 2.03323 R2 2.58844 0.00591 -0.02225 0.00000 -0.02927 2.55917 R3 2.58939 0.00688 -0.03624 0.00000 -0.03935 2.55005 R4 4.62058 0.00772 0.31052 0.00000 0.30699 4.92756 R5 4.72833 0.00617 0.22852 0.00000 0.22767 4.95601 R6 2.03127 -0.00078 0.02669 0.00000 0.02654 2.05780 R7 1.99721 0.00466 -0.04140 0.00000 -0.03969 1.95752 R8 4.15740 -0.00230 0.00000 0.00000 0.00000 4.15740 R9 4.08672 0.00661 0.31346 0.00000 0.30799 4.39472 R10 4.86500 -0.00100 0.02354 0.00000 0.01955 4.88455 R11 4.95857 0.00442 0.16967 0.00000 0.16692 5.12549 R12 4.32735 0.00469 0.24672 0.00000 0.24315 4.57050 R13 2.00272 0.00320 -0.02611 0.00000 -0.02108 1.98165 R14 2.02632 0.00059 0.00010 0.00000 0.00010 2.02642 R15 4.15740 -0.00260 0.00000 0.00000 0.00000 4.15740 R16 4.03762 0.00699 0.34230 0.00000 0.33799 4.37561 R17 4.36345 0.00711 0.36589 0.00000 0.35741 4.72086 R18 2.03367 -0.00014 0.00099 0.00000 0.00099 2.03465 R19 2.59409 0.00299 -0.01897 0.00000 -0.02030 2.57379 R20 2.59272 0.00596 -0.03668 0.00000 -0.03546 2.55727 R21 2.02702 0.00031 0.00078 0.00000 0.00078 2.02781 R22 1.98858 0.00614 -0.05651 0.00000 -0.05168 1.93690 R23 1.99014 0.00501 -0.04116 0.00000 -0.03807 1.95206 R24 2.02783 0.00026 0.00160 0.00000 0.00160 2.02943 A1 2.07701 0.00034 0.02197 0.00000 0.01939 2.09640 A2 2.08292 0.00038 0.02270 0.00000 0.02178 2.10470 A3 1.59724 -0.00174 -0.04545 0.00000 -0.04324 1.55400 A4 1.63960 -0.00201 -0.06049 0.00000 -0.05912 1.58049 A5 2.12174 -0.00083 -0.04668 0.00000 -0.04616 2.07559 A6 1.99638 -0.00014 -0.04318 0.00000 -0.04564 1.95074 A7 1.98598 0.00028 -0.02575 0.00000 -0.02713 1.95885 A8 1.09237 0.00007 -0.07491 0.00000 -0.07501 1.01736 A9 2.11128 0.00023 -0.02866 0.00000 -0.03665 2.07463 A10 2.11539 -0.00043 0.00583 0.00000 -0.00769 2.10770 A11 1.69864 0.00048 0.01351 0.00000 0.01280 1.71144 A12 2.04916 -0.00034 0.01213 0.00000 0.01164 2.06079 A13 1.45401 0.00041 0.00489 0.00000 0.00748 1.46148 A14 1.90273 0.00414 0.10603 0.00000 0.10654 2.00927 A15 1.53722 -0.00294 -0.10705 0.00000 -0.10918 1.42804 A16 2.11797 -0.00084 0.00242 0.00000 -0.01314 2.10482 A17 2.10856 0.00012 -0.01108 0.00000 -0.01602 2.09254 A18 1.72353 -0.00049 -0.01193 0.00000 -0.01490 1.70863 A19 2.03740 -0.00018 -0.01648 0.00000 -0.02749 2.00991 A20 1.91739 0.00567 0.17174 0.00000 0.17192 2.08930 A21 1.73072 0.00042 0.00233 0.00000 0.00057 1.73129 A22 1.43919 0.00029 0.02201 0.00000 0.02528 1.46447 A23 1.71667 -0.00168 -0.04311 0.00000 -0.04426 1.67241 A24 1.89162 0.00017 -0.03440 0.00000 -0.03554 1.85609 A25 2.06752 0.00030 0.01520 0.00000 0.01657 2.08408 A26 2.05796 0.00001 -0.00190 0.00000 -0.00085 2.05711 A27 2.15654 -0.00038 -0.01487 0.00000 -0.01942 2.13712 A28 1.75252 0.00016 -0.02280 0.00000 -0.02505 1.72747 A29 1.77399 0.00003 0.00987 0.00000 0.00669 1.78068 A30 0.75914 0.00056 -0.01567 0.00000 -0.01641 0.74272 A31 2.17911 0.00002 -0.01935 0.00000 -0.02121 2.15790 A32 1.52268 -0.00009 0.01437 0.00000 0.01502 1.53771 A33 1.10271 0.00380 0.13439 0.00000 0.14345 1.24615 A34 1.53777 -0.00028 0.02123 0.00000 0.01992 1.55769 A35 1.76547 0.00466 0.13542 0.00000 0.13962 1.90509 A36 2.11578 -0.00020 -0.01073 0.00000 -0.01265 2.10314 A37 2.12263 -0.00013 0.01683 0.00000 0.00388 2.12650 A38 2.03646 -0.00020 -0.01790 0.00000 -0.02324 2.01322 A39 1.64835 -0.00415 -0.14005 0.00000 -0.14132 1.50704 A40 1.76760 0.00037 -0.00580 0.00000 -0.00834 1.75926 A41 1.80495 -0.00105 -0.02574 0.00000 -0.03084 1.77411 A42 1.58538 -0.00037 -0.00949 0.00000 -0.00812 1.57726 A43 1.73311 0.00468 0.14490 0.00000 0.14471 1.87782 A44 1.53185 -0.00074 -0.00200 0.00000 -0.00149 1.53037 A45 2.13863 -0.00042 0.01842 0.00000 0.00130 2.13993 A46 2.10139 -0.00005 -0.01483 0.00000 -0.01477 2.08662 A47 2.03200 -0.00010 -0.01809 0.00000 -0.01920 2.01280 A48 1.62113 -0.00382 -0.13491 0.00000 -0.13688 1.48425 D1 -0.07137 -0.00296 -0.09070 0.00000 -0.08937 -0.16074 D2 -3.07951 0.00198 0.08146 0.00000 0.08319 -2.99633 D3 1.73598 -0.00153 -0.08302 0.00000 -0.08789 1.64809 D4 3.12971 -0.00090 -0.03109 0.00000 -0.02735 3.10236 D5 0.12157 0.00405 0.14106 0.00000 0.14521 0.26677 D6 -1.34613 0.00053 -0.02341 0.00000 -0.02587 -1.37200 D7 -1.98654 -0.00041 0.00842 0.00000 0.00883 -1.97771 D8 1.28850 0.00453 0.18058 0.00000 0.18139 1.46989 D9 -0.17919 0.00102 0.01610 0.00000 0.01031 -0.16888 D10 3.00637 -0.00300 -0.13415 0.00000 -0.13607 2.87030 D11 0.08123 0.00204 0.07660 0.00000 0.07582 0.15705 D12 -1.77274 0.00181 0.08559 0.00000 0.08992 -1.68282 D13 -0.19490 -0.00507 -0.19397 0.00000 -0.19849 -0.39340 D14 -3.12004 -0.00004 0.01678 0.00000 0.01340 -3.10665 D15 1.30917 -0.00026 0.02577 0.00000 0.02750 1.33667 D16 -1.42124 -0.00483 -0.19772 0.00000 -0.19844 -1.61968 D17 1.93680 0.00021 0.01303 0.00000 0.01345 1.95026 D18 0.08284 -0.00002 0.02202 0.00000 0.02755 0.11039 D19 3.08584 0.00120 0.02964 0.00000 0.03003 3.11587 D20 0.93583 0.00162 0.03826 0.00000 0.03526 0.97109 D21 1.45125 0.00257 0.07515 0.00000 0.07206 1.52331 D22 -3.00811 -0.00190 -0.05073 0.00000 -0.05254 -3.06065 D23 -0.83705 -0.00275 -0.08213 0.00000 -0.07741 -0.91446 D24 -1.44320 -0.00281 -0.07861 0.00000 -0.07239 -1.51558 D25 -1.14842 -0.00223 -0.11846 0.00000 -0.11626 -1.26468 D26 2.12205 0.00250 0.04818 0.00000 0.05851 2.18056 D27 0.51135 -0.00007 -0.01639 0.00000 -0.01538 0.49597 D28 0.99447 0.00016 0.02024 0.00000 0.02216 1.01664 D29 -3.10407 0.00001 0.00351 0.00000 0.00153 -3.10254 D30 -3.05247 0.00085 0.01506 0.00000 0.01505 -3.03742 D31 1.08066 0.00160 0.05458 0.00000 0.04807 1.12872 D32 -0.90139 -0.00104 -0.05529 0.00000 -0.05928 -0.96067 D33 -3.08851 -0.00071 -0.02511 0.00000 -0.02774 -3.11625 D34 -3.05428 -0.00114 -0.04073 0.00000 -0.03834 -3.09263 D35 1.04178 -0.00081 -0.01055 0.00000 -0.00680 1.03497 D36 1.87706 -0.00152 -0.06842 0.00000 -0.07313 1.80393 D37 1.87954 -0.00189 -0.06595 0.00000 -0.06713 1.81241 D38 -0.05272 -0.00158 -0.05953 0.00000 -0.05878 -0.11151 D39 -3.05151 0.00301 0.10959 0.00000 0.11372 -2.93779 D40 -1.21135 0.00004 -0.01433 0.00000 -0.01804 -1.22938 D41 -1.20887 -0.00033 -0.01186 0.00000 -0.01203 -1.22091 D42 -3.14114 -0.00002 -0.00544 0.00000 -0.00369 3.13836 D43 0.14326 0.00457 0.16368 0.00000 0.16881 0.31208 D44 0.00856 0.00038 0.01153 0.00000 0.01894 0.02750 D45 0.44718 0.00039 -0.02441 0.00000 -0.02521 0.42197 D46 -1.32600 -0.00490 -0.19234 0.00000 -0.19422 -1.52023 D47 1.98138 -0.00069 -0.03232 0.00000 -0.03143 1.94995 D48 -1.91915 0.00237 0.09212 0.00000 0.09765 -1.82150 D49 -1.48053 0.00238 0.05618 0.00000 0.05350 -1.42703 D50 3.02947 -0.00291 -0.11176 0.00000 -0.11551 2.91396 D51 0.05367 0.00130 0.04826 0.00000 0.04728 0.10095 D52 1.16953 0.00082 0.03845 0.00000 0.04387 1.21341 D53 1.60815 0.00084 0.00251 0.00000 -0.00028 1.60787 D54 -0.16503 -0.00445 -0.16542 0.00000 -0.16929 -0.33432 D55 -3.14083 -0.00025 -0.00541 0.00000 -0.00650 3.13586 D56 0.93176 -0.00070 -0.09475 0.00000 -0.07301 0.85875 D57 0.55051 -0.00006 -0.04901 0.00000 -0.04089 0.50962 D58 -1.09547 -0.00242 -0.11979 0.00000 -0.11612 -1.21158 D59 2.18276 0.00197 0.04194 0.00000 0.04740 2.23016 D60 -0.61002 0.00028 0.06308 0.00000 0.05470 -0.55532 D61 1.08307 0.00283 0.14812 0.00000 0.14488 1.22795 D62 -2.21815 -0.00122 -0.00591 0.00000 -0.01128 -2.22943 Item Value Threshold Converged? Maximum Force 0.008580 0.000450 NO RMS Force 0.002675 0.000300 NO Maximum Displacement 0.324090 0.001800 NO RMS Displacement 0.057898 0.001200 NO Predicted change in Energy=-1.618297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036401 0.704295 0.599350 2 1 0 0.046521 1.776612 0.511707 3 6 0 -1.139139 0.032147 0.581402 4 1 0 -2.068667 0.597280 0.630378 5 1 0 -1.173170 -0.981470 0.792258 6 6 0 1.189318 0.003205 0.585009 7 1 0 1.211491 -0.994298 0.907726 8 1 0 2.128677 0.518334 0.631326 9 6 0 -0.019424 -1.135464 -1.657576 10 1 0 -0.043944 -2.209917 -1.722504 11 6 0 -1.189317 -0.444117 -1.565842 12 1 0 -2.130362 -0.951025 -1.660481 13 1 0 -1.226015 0.573971 -1.678513 14 6 0 1.188778 -0.535879 -1.547922 15 1 0 1.319537 0.480641 -1.676964 16 1 0 2.082232 -1.127077 -1.622391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075940 0.000000 3 C 1.354252 2.110404 0.000000 4 H 2.108015 2.424650 1.088943 0.000000 5 H 2.083766 3.028757 1.035875 1.822244 0.000000 6 C 1.349426 2.111002 2.328639 3.312016 2.567856 7 H 2.088337 3.031819 2.585640 3.656430 2.387489 8 H 2.100767 2.435764 3.304163 4.198087 3.630083 9 C 2.912309 3.631848 2.762263 3.526546 2.712292 10 H 3.726941 4.570809 3.396216 4.185201 3.017990 11 C 2.740309 3.282551 2.200000 2.584791 2.418603 12 H 3.541438 4.110623 2.641059 2.765698 2.633073 13 H 2.607554 2.804060 2.325583 2.457963 2.920085 14 C 2.734370 3.300672 3.205600 4.079214 3.354667 15 H 2.622606 2.844361 3.368449 4.100897 3.801107 16 H 3.532064 4.138829 4.071576 5.027757 4.055783 6 7 8 9 10 6 C 0.000000 7 H 1.048642 0.000000 8 H 1.072333 1.790443 0.000000 9 C 2.790486 2.848833 3.548022 0.000000 10 H 3.426873 3.157840 4.207630 1.076693 0.000000 11 C 3.237926 3.490718 4.094258 1.361993 2.110562 12 H 4.119837 4.214919 5.054781 2.118982 2.437581 13 H 3.359038 3.884525 4.073378 2.092479 3.024775 14 C 2.200002 2.498173 2.596901 1.353247 2.086261 15 H 2.315475 2.977875 2.446289 2.098806 3.016664 16 H 2.635801 2.679050 2.790837 2.101968 2.388135 11 12 13 14 15 11 C 0.000000 12 H 1.073069 0.000000 13 H 1.024962 1.773072 0.000000 14 C 2.379933 3.346895 2.660836 0.000000 15 H 2.676169 3.735204 2.547263 1.032987 0.000000 16 H 3.342554 4.216444 3.720378 1.073928 1.780292 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 -1.403837 -0.068764 -0.320129 2 1 0 -1.820904 -0.112802 -1.310969 3 6 0 -1.008152 -1.204907 0.301652 4 1 0 -1.256479 -2.164643 -0.148945 5 1 0 -0.725814 -1.192715 1.298233 6 6 0 -1.136859 1.119807 0.260364 7 1 0 -0.964352 1.182821 1.292799 8 1 0 -1.471235 2.027609 -0.202222 9 6 0 1.445725 0.062908 0.266555 10 1 0 1.999740 0.098682 1.189082 11 6 0 1.115714 -1.145116 -0.268978 12 1 0 1.489194 -2.053145 0.164004 13 1 0 0.748589 -1.231973 -1.221984 14 6 0 1.000317 1.231937 -0.249450 15 1 0 0.638425 1.312892 -1.213578 16 1 0 1.285380 2.158079 0.213498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7817576 3.7120224 2.3910161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2876960050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600070326 A.U. after 14 cycles Convg = 0.1878D-08 -V/T = 1.9997 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 -0.005838288 0.014656685 0.020423085 2 1 0.000226612 -0.001410627 -0.003205357 3 6 -0.036644757 0.027269146 -0.023206457 4 1 0.005919554 -0.010306887 0.001393380 5 1 -0.003777348 -0.026347733 0.014651040 6 6 0.034100295 0.003155051 -0.016363046 7 1 0.000159468 -0.017415264 0.006853706 8 1 0.003029679 -0.000724391 -0.000600903 9 6 -0.007570196 -0.016643553 -0.018237536 10 1 -0.002305976 0.000509816 0.004567347 11 6 -0.016163436 -0.025077975 0.022502451 12 1 -0.000937132 -0.000639838 -0.000047474 13 1 -0.000355897 0.037603678 -0.016448581 14 6 0.026183075 -0.014919030 0.024003280 15 1 0.002537667 0.029460308 -0.015888360 16 1 0.001436679 0.000830612 -0.000396578 ------------------------------------------------------------------- Cartesian Forces: Max 0.037603678 RMS 0.016176381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033678021 RMS 0.007112168 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 --- 0.00221 0.00778 0.00878 0.01034 0.01158 Eigenvalues --- 0.01278 0.01483 0.01516 0.01568 0.01750 Eigenvalues --- 0.01891 0.02131 0.02198 0.02350 0.02418 Eigenvalues --- 0.03504 0.04467 0.05195 0.06526 0.07026 Eigenvalues --- 0.08087 0.08445 0.09515 0.10606 0.11182 Eigenvalues --- 0.11653 0.24990 0.26757 0.29287 0.30316 Eigenvalues --- 0.33086 0.35529 0.38040 0.38957 0.40050 Eigenvalues --- 0.40263 0.40281 0.40493 0.42690 0.51720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01884334D-02 EMin= 2.20817000D-03 Quartic linear search produced a step of 0.02712. Iteration 1 RMS(Cart)= 0.02752042 RMS(Int)= 0.00141614 Iteration 2 RMS(Cart)= 0.00097132 RMS(Int)= 0.00074924 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00074924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074924 Iteration 1 RMS(Cart)= 0.00013461 RMS(Int)= 0.00019322 Iteration 2 RMS(Cart)= 0.00007890 RMS(Int)= 0.00021478 Iteration 3 RMS(Cart)= 0.00004672 RMS(Int)= 0.00024490 Iteration 4 RMS(Cart)= 0.00002802 RMS(Int)= 0.00026763 Iteration 5 RMS(Cart)= 0.00001705 RMS(Int)= 0.00028293 Iteration 6 RMS(Cart)= 0.00001055 RMS(Int)= 0.00029292 Iteration 7 RMS(Cart)= 0.00000664 RMS(Int)= 0.00029938 Iteration 8 RMS(Cart)= 0.00000425 RMS(Int)= 0.00030357 Iteration 9 RMS(Cart)= 0.00000276 RMS(Int)= 0.00030629 Iteration 10 RMS(Cart)= 0.00000182 RMS(Int)= 0.00030807 Iteration 11 RMS(Cart)= 0.00000121 RMS(Int)= 0.00030923 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.00031000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03323 -0.00114 0.00001 -0.00168 -0.00167 2.03156 R2 2.55917 0.02699 -0.00079 0.02638 0.02413 2.58330 R3 2.55005 0.03364 -0.00107 0.05966 0.05731 2.60735 R4 4.92756 0.00671 0.00833 0.10673 0.11661 5.04417 R5 4.95601 0.00717 0.00618 0.11670 0.12383 5.07983 R6 2.05780 -0.00940 0.00072 -0.02875 -0.02818 2.02963 R7 1.95752 0.02586 -0.00108 0.06802 0.06704 2.02456 R8 4.15740 -0.00475 0.00000 0.00000 -0.00004 4.15736 R9 4.39472 0.00252 0.00835 0.11350 0.12415 4.51886 R10 4.88455 -0.00428 0.00053 0.00100 0.00125 4.88580 R11 5.12549 0.00619 0.00453 0.11069 0.11696 5.24245 R12 4.57050 0.00097 0.00659 0.08072 0.08897 4.65946 R13 1.98165 0.01631 -0.00057 0.04030 0.03967 2.02131 R14 2.02642 0.00228 0.00000 0.00241 0.00241 2.02883 R15 4.15740 -0.00677 0.00000 0.00000 0.00000 4.15740 R16 4.37561 0.00157 0.00917 0.13160 0.14337 4.51898 R17 4.72086 -0.00042 0.00969 0.05081 0.06128 4.78214 R18 2.03465 -0.00073 0.00003 -0.00227 -0.00224 2.03241 R19 2.57379 0.01495 -0.00055 0.01742 0.01562 2.58941 R20 2.55727 0.03002 -0.00096 0.05639 0.05544 2.61270 R21 2.02781 0.00113 0.00002 0.00087 0.00089 2.02869 R22 1.93690 0.03368 -0.00140 0.09585 0.09424 2.03114 R23 1.95206 0.02682 -0.00103 0.07284 0.07206 2.02413 R24 2.02943 0.00077 0.00004 -0.00077 -0.00072 2.02871 A1 2.09640 -0.00112 0.00053 -0.02368 -0.02397 2.07244 A2 2.10470 -0.00116 0.00059 -0.02589 -0.02605 2.07865 A3 1.55400 -0.00295 -0.00117 -0.04087 -0.04210 1.51190 A4 1.58049 -0.00244 -0.00160 -0.04706 -0.04834 1.53214 A5 2.07559 0.00202 -0.00125 0.04431 0.04356 2.11915 A6 1.95074 0.00325 -0.00124 0.00028 -0.00285 1.94789 A7 1.95885 0.00336 -0.00074 -0.00319 -0.00498 1.95387 A8 1.01736 0.00604 -0.00203 -0.02779 -0.03142 0.98594 A9 2.07463 0.00529 -0.00099 0.02959 0.02819 2.10282 A10 2.10770 -0.00244 -0.00021 -0.02088 -0.02189 2.08581 A11 1.71144 0.00092 0.00035 0.00027 -0.00005 1.71139 A12 2.06079 -0.00323 0.00032 -0.02137 -0.02105 2.03975 A13 1.46148 0.00123 0.00020 0.00867 0.00968 1.47116 A14 2.00927 0.00510 0.00289 0.04337 0.04519 2.05446 A15 1.42804 -0.00030 -0.00296 -0.04185 -0.04419 1.38385 A16 2.10482 -0.00324 -0.00036 -0.02042 -0.02123 2.08359 A17 2.09254 0.00234 -0.00043 0.01156 0.01123 2.10376 A18 1.70863 -0.00111 -0.00040 -0.00266 -0.00390 1.70473 A19 2.00991 0.00111 -0.00075 0.00426 0.00340 2.01331 A20 2.08930 0.00572 0.00466 0.02740 0.03084 2.12015 A21 1.73129 0.00166 0.00002 -0.00467 -0.00441 1.72687 A22 1.46447 -0.00064 0.00069 0.00013 0.00191 1.46638 A23 1.67241 -0.00227 -0.00120 -0.04440 -0.04465 1.62776 A24 1.85609 0.00285 -0.00096 0.01241 0.01011 1.86620 A25 2.08408 -0.00055 0.00045 -0.01118 -0.01072 2.07337 A26 2.05711 0.00059 -0.00002 0.00827 0.00848 2.06559 A27 2.13712 -0.00018 -0.00053 -0.00096 -0.00264 2.13448 A28 1.72747 0.00305 -0.00068 0.01403 0.01359 1.74106 A29 1.78068 -0.00023 0.00018 -0.01436 -0.01431 1.76637 A30 0.74272 0.00276 -0.00045 -0.00282 -0.00358 0.73914 A31 2.15790 0.00121 -0.00058 0.00694 0.00660 2.16450 A32 1.53771 -0.00148 0.00041 -0.01241 -0.01206 1.52565 A33 1.24615 0.00137 0.00389 0.05189 0.05528 1.30144 A34 1.55769 -0.00217 0.00054 -0.02046 -0.01949 1.53820 A35 1.90509 0.00371 0.00379 0.05278 0.05544 1.96053 A36 2.10314 0.00078 -0.00034 0.00561 0.00516 2.10829 A37 2.12650 -0.00236 0.00011 -0.02203 -0.02326 2.10325 A38 2.01322 0.00135 -0.00063 0.00251 0.00194 2.01516 A39 1.50704 -0.00146 -0.00383 -0.06116 -0.06358 1.44345 A40 1.75926 0.00292 -0.00023 -0.00136 -0.00086 1.75840 A41 1.77411 -0.00189 -0.00084 -0.01048 -0.01180 1.76231 A42 1.57726 0.00035 -0.00022 -0.00374 -0.00312 1.57414 A43 1.87782 0.00350 0.00392 0.06406 0.06736 1.94518 A44 1.53037 -0.00257 -0.00004 -0.00610 -0.00620 1.52417 A45 2.13993 -0.00363 0.00004 -0.03714 -0.03829 2.10163 A46 2.08662 0.00178 -0.00040 0.01788 0.01742 2.10404 A47 2.01280 0.00155 -0.00052 0.00354 0.00264 2.01544 A48 1.48425 -0.00128 -0.00371 -0.05306 -0.05615 1.42810 D1 -0.16074 -0.00341 -0.00242 -0.03690 -0.03938 -0.20012 D2 -2.99633 -0.00146 0.00226 0.01374 0.01505 -2.98128 D3 1.64809 0.00207 -0.00238 -0.01731 -0.01987 1.62821 D4 3.10236 -0.00095 -0.00074 0.01381 0.01294 3.11529 D5 0.26677 0.00101 0.00394 0.06445 0.06736 0.33414 D6 -1.37200 0.00453 -0.00070 0.03339 0.03244 -1.33956 D7 -1.97771 -0.00193 0.00024 0.03651 0.03617 -1.94154 D8 1.46989 0.00003 0.00492 0.08715 0.09060 1.56049 D9 -0.16888 0.00355 0.00028 0.05609 0.05567 -0.11321 D10 2.87030 0.00161 -0.00369 0.01771 0.01395 2.88425 D11 0.15705 0.00074 0.00206 0.02898 0.03041 0.18746 D12 -1.68282 -0.00125 0.00244 0.03274 0.03481 -1.64801 D13 -0.39340 -0.00086 -0.00538 -0.03305 -0.03837 -0.43177 D14 -3.10665 -0.00173 0.00036 -0.02178 -0.02191 -3.12856 D15 1.33667 -0.00372 0.00075 -0.01802 -0.01751 1.31916 D16 -1.61968 -0.00048 -0.00538 -0.05141 -0.05623 -1.67591 D17 1.95026 -0.00135 0.00036 -0.04014 -0.03977 1.91049 D18 0.11039 -0.00334 0.00075 -0.03638 -0.03537 0.07502 D19 3.11587 0.00238 0.00081 0.02074 0.02158 3.13746 D20 0.97109 0.00425 0.00096 0.06964 0.07030 1.04139 D21 1.52331 0.00361 0.00195 0.04996 0.05074 1.57405 D22 -3.06065 -0.00303 -0.00143 -0.04448 -0.04596 -3.10661 D23 -0.91446 -0.00456 -0.00210 -0.09340 -0.09512 -1.00958 D24 -1.51558 -0.00484 -0.00196 -0.06416 -0.06528 -1.58086 D25 -1.26468 0.00269 -0.00315 -0.01819 -0.01984 -1.28452 D26 2.18056 0.00317 0.00159 0.02335 0.02419 2.20475 D27 0.49597 0.00033 -0.00042 -0.00173 -0.00265 0.49332 D28 1.01664 -0.00148 0.00060 -0.03069 -0.02959 0.98704 D29 -3.10254 0.00039 0.00004 -0.02436 -0.02400 -3.12654 D30 -3.03742 0.00252 0.00041 -0.00256 -0.00206 -3.03948 D31 1.12872 0.00195 0.00130 0.00278 0.00375 1.13247 D32 -0.96067 0.00198 -0.00161 0.01548 0.01399 -0.94668 D33 -3.11625 -0.00035 -0.00075 0.00043 -0.00026 -3.11651 D34 -3.09263 -0.00060 -0.00104 0.00535 0.00449 -3.08814 D35 1.03497 -0.00294 -0.00018 -0.00970 -0.00976 1.02521 D36 1.80393 0.00113 -0.00198 -0.04500 -0.04652 1.75741 D37 1.81241 -0.00138 -0.00182 -0.04633 -0.04770 1.76470 D38 -0.11151 -0.00096 -0.00159 -0.03917 -0.04032 -0.15183 D39 -2.93779 -0.00034 0.00308 0.01324 0.01515 -2.92264 D40 -1.22938 0.00256 -0.00049 -0.00261 -0.00265 -1.23203 D41 -1.22091 0.00004 -0.00033 -0.00394 -0.00383 -1.22474 D42 3.13836 0.00046 -0.00010 0.00322 0.00355 -3.14127 D43 0.31208 0.00109 0.00458 0.05563 0.05902 0.37110 D44 0.02750 -0.00005 0.00051 0.01063 0.01163 0.03913 D45 0.42197 0.00313 -0.00068 0.01372 0.01311 0.43508 D46 -1.52023 -0.00044 -0.00527 -0.05198 -0.05558 -1.57580 D47 1.94995 0.00034 -0.00085 0.00427 0.00375 1.95370 D48 -1.82150 0.00064 0.00265 0.05315 0.05589 -1.76560 D49 -1.42703 0.00382 0.00145 0.05624 0.05737 -1.36966 D50 2.91396 0.00025 -0.00313 -0.00946 -0.01132 2.90264 D51 0.10095 0.00103 0.00128 0.04679 0.04801 0.14896 D52 1.21341 -0.00083 0.00119 0.01024 0.01108 1.22449 D53 1.60787 0.00235 -0.00001 0.01333 0.01256 1.62043 D54 -0.33432 -0.00122 -0.00459 -0.05237 -0.05613 -0.39045 D55 3.13586 -0.00044 -0.00018 0.00388 0.00319 3.13905 D56 0.85875 0.00453 -0.00198 -0.00855 -0.00893 0.84982 D57 0.50962 0.00295 -0.00111 -0.00070 -0.00132 0.50829 D58 -1.21158 0.00228 -0.00315 -0.04489 -0.04568 -1.25726 D59 2.23016 0.00293 0.00129 0.00418 0.00611 2.23628 D60 -0.55532 -0.00415 0.00148 0.01224 0.01327 -0.54205 D61 1.22795 -0.00285 0.00393 0.03660 0.03783 1.26577 D62 -2.22943 -0.00351 -0.00031 -0.01453 -0.01554 -2.24497 Item Value Threshold Converged? Maximum Force 0.033693 0.000450 NO RMS Force 0.007074 0.000300 NO Maximum Displacement 0.118856 0.001800 NO RMS Displacement 0.027488 0.001200 NO Predicted change in Energy=-1.239279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030394 0.686131 0.616577 2 1 0 0.047067 1.755075 0.503342 3 6 0 -1.173738 0.039979 0.580491 4 1 0 -2.091772 0.595554 0.626260 5 1 0 -1.223090 -0.998821 0.837886 6 6 0 1.221322 -0.010072 0.589956 7 1 0 1.244931 -1.022831 0.933284 8 1 0 2.158973 0.511242 0.630968 9 6 0 -0.022227 -1.142732 -1.658775 10 1 0 -0.056932 -2.217438 -1.681556 11 6 0 -1.198523 -0.446217 -1.564948 12 1 0 -2.143208 -0.948306 -1.654172 13 1 0 -1.220357 0.613973 -1.740407 14 6 0 1.211176 -0.527895 -1.548213 15 1 0 1.313353 0.520978 -1.739860 16 1 0 2.115548 -1.101381 -1.623871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075054 0.000000 3 C 1.367022 2.106625 0.000000 4 H 2.124121 2.436027 1.074032 0.000000 5 H 2.111698 3.051092 1.071352 1.827957 0.000000 6 C 1.379752 2.121820 2.395602 3.368189 2.648442 7 H 2.120367 3.055568 2.665331 3.721159 2.469981 8 H 2.135800 2.454294 3.366244 4.251584 3.709644 9 C 2.919716 3.616192 2.781923 3.539214 2.774184 10 H 3.704019 4.534916 3.385269 4.168875 3.031921 11 C 2.748000 3.267263 2.199980 2.585454 2.465682 12 H 3.542914 4.093952 2.628745 2.754364 2.656977 13 H 2.669262 2.818313 2.391278 2.522066 3.041169 14 C 2.748531 3.282679 3.246795 4.110954 3.441060 15 H 2.688132 2.856297 3.435259 4.147163 3.922768 16 H 3.544386 4.118616 4.120839 5.064012 4.149370 6 7 8 9 10 6 C 0.000000 7 H 1.069633 0.000000 8 H 1.073610 1.811145 0.000000 9 C 2.808225 2.887704 3.568779 0.000000 10 H 3.415577 3.155839 4.207576 1.075507 0.000000 11 C 3.269478 3.541767 4.124506 1.370258 2.110462 12 H 4.151682 4.263798 5.085362 2.129879 2.442130 13 H 3.432466 3.988157 4.129630 2.127955 3.061685 14 C 2.200003 2.530599 2.593637 1.382582 2.116704 15 H 2.391344 3.087673 2.517139 2.135013 3.062679 16 H 2.625191 2.702440 2.772496 2.138461 2.443068 11 12 13 14 15 11 C 0.000000 12 H 1.073538 0.000000 13 H 1.074833 1.816538 0.000000 14 C 2.411141 3.382288 2.693168 0.000000 15 H 2.697328 3.756854 2.535415 1.071122 0.000000 16 H 3.378724 4.261615 3.752903 1.073545 1.813566 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 1.406634 -0.069634 0.314209 2 1 0 1.789472 -0.103287 1.318223 3 6 0 1.015235 -1.237115 -0.279545 4 1 0 1.255452 -2.183333 0.168241 5 1 0 0.772548 -1.242939 -1.323031 6 6 0 1.135249 1.155396 -0.259697 7 1 0 0.984930 1.217886 -1.316869 8 1 0 1.459727 2.063105 0.212974 9 6 0 -1.448338 0.055125 -0.284380 10 1 0 -1.955904 0.076101 -1.232353 11 6 0 -1.116148 -1.157801 0.259742 12 1 0 -1.475269 -2.071729 -0.174140 13 1 0 -0.794829 -1.227139 1.283076 14 6 0 -1.003122 1.250663 0.248541 15 1 0 -0.694380 1.306265 1.272694 16 1 0 -1.278809 2.185264 -0.202035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6142780 3.6934910 2.3502383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7293910409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.611584923 A.U. after 14 cycles Convg = 0.2679D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004275850 0.003858183 0.015257110 2 1 0.000708067 0.000242275 -0.002220214 3 6 -0.006496818 -0.006538875 -0.012063947 4 1 -0.000465689 -0.001855126 0.000687940 5 1 -0.002678311 0.001117217 0.004969609 6 6 0.002077840 -0.003988137 -0.016130623 7 1 0.000701565 -0.002006992 0.000998543 8 1 0.000094414 0.000253561 0.000311250 9 6 0.005503943 -0.002838866 -0.011357812 10 1 -0.000242928 -0.000107435 0.003763022 11 6 -0.004605062 0.011382079 0.011738270 12 1 -0.000163473 -0.000137666 0.000179209 13 1 -0.000475081 -0.004284966 -0.007173667 14 6 0.001564329 0.006622869 0.019768861 15 1 0.000208542 -0.001556076 -0.007977033 16 1 -0.000007189 -0.000162046 -0.000750518 ------------------------------------------------------------------- Cartesian Forces: Max 0.019768861 RMS 0.006240590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007165542 RMS 0.001545630 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= -1.15D-02 DEPred=-1.24D-02 R= 9.29D-01 SS= 1.41D+00 RLast= 4.95D-01 DXNew= 8.4853D-01 1.4836D+00 Trust test= 9.29D-01 RLast= 4.95D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00797 0.00923 0.01058 0.01151 Eigenvalues --- 0.01287 0.01478 0.01506 0.01578 0.01748 Eigenvalues --- 0.01886 0.02126 0.02193 0.02345 0.02405 Eigenvalues --- 0.03483 0.04426 0.05166 0.06490 0.06945 Eigenvalues --- 0.08004 0.08405 0.09435 0.10675 0.11239 Eigenvalues --- 0.11619 0.25183 0.26600 0.28852 0.30354 Eigenvalues --- 0.32894 0.37090 0.38163 0.39039 0.40030 Eigenvalues --- 0.40259 0.40275 0.40490 0.42343 0.47106 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.13810285D-03 EMin= 2.31177602D-03 Quartic linear search produced a step of 0.25073. Iteration 1 RMS(Cart)= 0.02918954 RMS(Int)= 0.00163733 Iteration 2 RMS(Cart)= 0.00125385 RMS(Int)= 0.00105546 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00105546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105546 Iteration 1 RMS(Cart)= 0.00004301 RMS(Int)= 0.00005465 Iteration 2 RMS(Cart)= 0.00002441 RMS(Int)= 0.00006099 Iteration 3 RMS(Cart)= 0.00001385 RMS(Int)= 0.00006919 Iteration 4 RMS(Cart)= 0.00000786 RMS(Int)= 0.00007486 Iteration 5 RMS(Cart)= 0.00000446 RMS(Int)= 0.00007832 Iteration 6 RMS(Cart)= 0.00000253 RMS(Int)= 0.00008036 Iteration 7 RMS(Cart)= 0.00000144 RMS(Int)= 0.00008154 Iteration 8 RMS(Cart)= 0.00000082 RMS(Int)= 0.00008221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 0.00049 -0.00042 0.00172 0.00130 2.03285 R2 2.58330 0.00717 0.00605 0.01263 0.01738 2.60067 R3 2.60735 0.00334 0.01437 -0.01963 -0.00732 2.60004 R4 5.04417 0.00273 0.02924 0.14884 0.17800 5.22218 R5 5.07983 0.00205 0.03105 0.15297 0.18458 5.26442 R6 2.02963 0.00049 -0.00706 0.00405 -0.00341 2.02621 R7 2.02456 -0.00111 0.01681 -0.01454 0.00272 2.02728 R8 4.15736 -0.00325 -0.00001 0.00000 0.00002 4.15738 R9 4.51886 0.00054 0.03113 0.13472 0.16591 4.68477 R10 4.88580 -0.00208 0.00031 0.00572 0.00591 4.89172 R11 5.24245 0.00247 0.02933 0.11056 0.14058 5.38303 R12 4.65946 -0.00008 0.02231 0.08170 0.10492 4.76439 R13 2.02131 0.00198 0.00995 -0.00752 0.00174 2.02305 R14 2.02883 0.00022 0.00060 0.00096 0.00157 2.03040 R15 4.15740 -0.00629 0.00000 0.00000 -0.00001 4.15739 R16 4.51898 -0.00109 0.03595 0.13249 0.16960 4.68858 R17 4.78214 -0.00224 0.01536 -0.01563 0.00062 4.78276 R18 2.03241 0.00004 -0.00056 0.00001 -0.00055 2.03187 R19 2.58941 0.00510 0.00392 0.01172 0.01455 2.60396 R20 2.61270 0.00137 0.01390 -0.02035 -0.00694 2.60576 R21 2.02869 0.00019 0.00022 0.00029 0.00051 2.02921 R22 2.03114 -0.00368 0.02363 -0.02859 -0.00433 2.02681 R23 2.02413 -0.00091 0.01807 -0.00897 0.01000 2.03413 R24 2.02871 0.00013 -0.00018 0.00053 0.00034 2.02905 A1 2.07244 0.00007 -0.00601 -0.00870 -0.01634 2.05610 A2 2.07865 -0.00020 -0.00653 -0.01130 -0.01955 2.05910 A3 1.51190 0.00021 -0.01056 -0.01906 -0.03013 1.48177 A4 1.53214 -0.00048 -0.01212 -0.01840 -0.03047 1.50167 A5 2.11915 -0.00018 0.01092 0.01006 0.02139 2.14054 A6 1.94789 -0.00010 -0.00071 -0.03818 -0.03991 1.90798 A7 1.95387 -0.00100 -0.00125 -0.03785 -0.03949 1.91438 A8 0.98594 0.00058 -0.00788 -0.05077 -0.05869 0.92725 A9 2.10282 0.00029 0.00707 -0.01276 -0.00685 2.09597 A10 2.08581 -0.00020 -0.00549 0.01346 0.00617 2.09198 A11 1.71139 -0.00086 -0.00001 0.00478 0.00390 1.71528 A12 2.03975 -0.00056 -0.00528 -0.01972 -0.02460 2.01514 A13 1.47116 0.00090 0.00243 0.00932 0.01222 1.48338 A14 2.05446 0.00097 0.01133 0.02852 0.03924 2.09370 A15 1.38385 -0.00107 -0.01108 -0.04367 -0.05441 1.32944 A16 2.08359 -0.00049 -0.00532 0.01157 0.00553 2.08912 A17 2.10376 -0.00029 0.00281 -0.01163 -0.00861 2.09516 A18 1.70473 0.00087 -0.00098 0.01838 0.01641 1.72115 A19 2.01331 0.00005 0.00085 -0.00383 -0.00248 2.01083 A20 2.12015 0.00142 0.00773 -0.02194 -0.01510 2.10504 A21 1.72687 -0.00058 -0.00111 -0.00284 -0.00380 1.72307 A22 1.46638 -0.00044 0.00048 0.00468 0.00621 1.47259 A23 1.62776 -0.00092 -0.01120 -0.06064 -0.07048 1.55728 A24 1.86620 0.00106 0.00254 0.00356 0.00442 1.87062 A25 2.07337 -0.00024 -0.00269 0.00044 -0.00311 2.07026 A26 2.06559 -0.00018 0.00213 0.00663 0.00831 2.07390 A27 2.13448 0.00029 -0.00066 -0.01678 -0.01973 2.11474 A28 1.74106 -0.00020 0.00341 0.00270 0.00643 1.74748 A29 1.76637 -0.00087 -0.00359 -0.02024 -0.02459 1.74178 A30 0.73914 -0.00005 -0.00090 -0.01285 -0.01389 0.72525 A31 2.16450 0.00008 0.00165 0.00289 0.00477 2.16927 A32 1.52565 -0.00088 -0.00302 -0.01278 -0.01618 1.50947 A33 1.30144 0.00240 0.01386 0.06995 0.08466 1.38609 A34 1.53820 -0.00084 -0.00489 -0.02355 -0.02825 1.50995 A35 1.96053 0.00235 0.01390 0.06529 0.07962 2.04015 A36 2.10829 0.00023 0.00129 -0.00660 -0.00557 2.10273 A37 2.10325 -0.00080 -0.00583 -0.01085 -0.01945 2.08380 A38 2.01516 0.00003 0.00049 -0.00324 -0.00298 2.01218 A39 1.44345 -0.00090 -0.01594 -0.05725 -0.07327 1.37018 A40 1.75840 0.00024 -0.00022 0.00330 0.00404 1.76244 A41 1.76231 -0.00048 -0.00296 -0.00827 -0.01238 1.74993 A42 1.57414 -0.00016 -0.00078 0.01022 0.01015 1.58429 A43 1.94518 0.00326 0.01689 0.07269 0.09048 2.03566 A44 1.52417 -0.00076 -0.00155 -0.01601 -0.01817 1.50600 A45 2.10163 -0.00070 -0.00960 -0.02382 -0.03649 2.06515 A46 2.10404 -0.00011 0.00437 -0.00249 0.00183 2.10587 A47 2.01544 -0.00007 0.00066 0.00144 0.00129 2.01673 A48 1.42810 -0.00167 -0.01408 -0.05757 -0.07232 1.35579 D1 -0.20012 -0.00122 -0.00987 -0.03795 -0.04774 -0.24786 D2 -2.98128 0.00038 0.00377 0.02627 0.02991 -2.95137 D3 1.62821 -0.00125 -0.00498 -0.03623 -0.04188 1.58633 D4 3.11529 0.00089 0.00324 0.02939 0.03333 -3.13456 D5 0.33414 0.00248 0.01689 0.09361 0.11098 0.44512 D6 -1.33956 0.00086 0.00813 0.03111 0.03919 -1.30037 D7 -1.94154 -0.00059 0.00907 0.01311 0.02057 -1.92097 D8 1.56049 0.00100 0.02272 0.07734 0.09822 1.65871 D9 -0.11321 -0.00062 0.01396 0.01483 0.02643 -0.08678 D10 2.88425 -0.00052 0.00350 0.02512 0.02838 2.91262 D11 0.18746 0.00133 0.00762 0.03593 0.04289 0.23035 D12 -1.64801 0.00154 0.00873 0.03091 0.03951 -1.60850 D13 -0.43177 -0.00261 -0.00962 -0.04219 -0.05251 -0.48428 D14 -3.12856 -0.00076 -0.00549 -0.03138 -0.03799 3.11663 D15 1.31916 -0.00054 -0.00439 -0.03640 -0.04137 1.27779 D16 -1.67591 -0.00099 -0.01410 -0.02786 -0.04063 -1.71654 D17 1.91049 0.00086 -0.00997 -0.01705 -0.02612 1.88437 D18 0.07502 0.00108 -0.00887 -0.02207 -0.02949 0.04553 D19 3.13746 0.00043 0.00541 0.02992 0.03589 -3.10984 D20 1.04139 0.00073 0.01763 0.05674 0.07381 1.11520 D21 1.57405 0.00117 0.01272 0.03666 0.04823 1.62228 D22 -3.10661 -0.00139 -0.01152 -0.03766 -0.04966 3.12692 D23 -1.00958 -0.00154 -0.02385 -0.06225 -0.08521 -1.09480 D24 -1.58086 -0.00083 -0.01637 -0.04791 -0.06412 -1.64498 D25 -1.28452 0.00089 -0.00498 -0.03550 -0.04025 -1.32477 D26 2.20475 0.00226 0.00606 0.02535 0.03071 2.23546 D27 0.49332 0.00089 -0.00067 0.00865 0.00779 0.50111 D28 0.98704 -0.00033 -0.00742 0.00570 -0.00077 0.98628 D29 -3.12654 -0.00044 -0.00602 -0.00738 -0.01280 -3.13935 D30 -3.03948 0.00005 -0.00052 -0.03271 -0.03342 -3.07290 D31 1.13247 0.00034 0.00094 -0.01712 -0.01719 1.11528 D32 -0.94668 -0.00024 0.00351 0.00519 0.00853 -0.93815 D33 -3.11651 -0.00004 -0.00006 0.00967 0.00957 -3.10695 D34 -3.08814 -0.00003 0.00112 0.01306 0.01404 -3.07410 D35 1.02521 0.00017 -0.00245 0.01755 0.01508 1.04029 D36 1.75741 -0.00184 -0.01166 -0.09124 -0.10292 1.65449 D37 1.76470 -0.00176 -0.01196 -0.08834 -0.10011 1.66459 D38 -0.15183 -0.00073 -0.01011 -0.06567 -0.07508 -0.22691 D39 -2.92264 0.00097 0.00380 0.00037 0.00419 -2.91845 D40 -1.23203 -0.00082 -0.00066 -0.01662 -0.01733 -1.24936 D41 -1.22474 -0.00074 -0.00096 -0.01372 -0.01452 -1.23926 D42 -3.14127 0.00029 0.00089 0.00896 0.01052 -3.13075 D43 0.37110 0.00200 0.01480 0.07499 0.08979 0.46089 D44 0.03913 0.00090 0.00292 0.01020 0.01423 0.05336 D45 0.43508 0.00140 0.00329 0.01376 0.01768 0.45276 D46 -1.57580 -0.00220 -0.01394 -0.07294 -0.08510 -1.66090 D47 1.95370 0.00042 0.00094 0.00127 0.00253 1.95622 D48 -1.76560 0.00143 0.01401 0.07896 0.09357 -1.67203 D49 -1.36966 0.00193 0.01438 0.08252 0.09702 -1.27264 D50 2.90264 -0.00167 -0.00284 -0.00418 -0.00576 2.89688 D51 0.14896 0.00095 0.01204 0.07003 0.08187 0.23083 D52 1.22449 0.00040 0.00278 0.00415 0.00684 1.23133 D53 1.62043 0.00090 0.00315 0.00771 0.01029 1.63072 D54 -0.39045 -0.00269 -0.01407 -0.07898 -0.09249 -0.48294 D55 3.13905 -0.00007 0.00080 -0.00478 -0.00486 3.13419 D56 0.84982 0.00130 -0.00224 -0.01943 -0.01847 0.83135 D57 0.50829 0.00126 -0.00033 -0.00128 0.00022 0.50851 D58 -1.25726 -0.00002 -0.01145 -0.05894 -0.06762 -1.32488 D59 2.23628 0.00154 0.00153 0.00432 0.00798 2.24426 D60 -0.54205 -0.00034 0.00333 0.01284 0.01454 -0.52752 D61 1.26577 0.00136 0.00948 0.06373 0.06908 1.33485 D62 -2.24497 -0.00114 -0.00390 -0.00737 -0.01349 -2.25846 Item Value Threshold Converged? Maximum Force 0.006859 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.163928 0.001800 NO RMS Displacement 0.029352 0.001200 NO Predicted change in Energy=-3.126325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030331 0.658630 0.655891 2 1 0 0.048503 1.725923 0.522589 3 6 0 -1.188498 0.023483 0.585048 4 1 0 -2.095336 0.593745 0.631050 5 1 0 -1.273848 -1.003407 0.883535 6 6 0 1.225592 -0.020021 0.593979 7 1 0 1.276360 -1.036249 0.926829 8 1 0 2.153525 0.520387 0.630322 9 6 0 -0.012831 -1.138326 -1.667154 10 1 0 -0.056408 -2.211426 -1.615706 11 6 0 -1.187453 -0.424633 -1.568818 12 1 0 -2.135503 -0.921902 -1.652441 13 1 0 -1.192871 0.617641 -1.821768 14 6 0 1.212135 -0.516270 -1.549277 15 1 0 1.286925 0.521112 -1.826606 16 1 0 2.122295 -1.081449 -1.620507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075739 0.000000 3 C 1.376218 2.105321 0.000000 4 H 2.126802 2.426857 1.072227 0.000000 5 H 2.124870 3.054200 1.072791 1.813693 0.000000 6 C 1.375881 2.106883 2.414499 3.377373 2.701499 7 H 2.120992 3.049695 2.704694 3.756687 2.550787 8 H 2.127843 2.428177 3.379065 4.249494 3.759382 9 C 2.937252 3.605920 2.793636 3.552272 2.848575 10 H 3.661271 4.481745 3.334631 4.132085 3.031119 11 C 2.757860 3.244451 2.199989 2.588584 2.521206 12 H 3.537983 4.063449 2.607092 2.741009 2.679602 13 H 2.763458 2.874945 2.479074 2.613682 3.154840 14 C 2.764022 3.267124 3.257256 4.114040 3.512263 15 H 2.785809 2.916158 3.491623 4.181511 4.028223 16 H 3.547700 4.095707 4.128764 5.065984 4.220202 6 7 8 9 10 6 C 0.000000 7 H 1.070554 0.000000 8 H 1.074440 1.811202 0.000000 9 C 2.810164 2.898478 3.566907 0.000000 10 H 3.365783 3.101902 4.170282 1.075217 0.000000 11 C 3.265607 3.559873 4.109917 1.377956 2.115205 12 H 4.142072 4.278612 5.068232 2.133727 2.446806 13 H 3.477271 4.048115 4.149768 2.121278 3.055754 14 C 2.199998 2.530929 2.590661 1.378909 2.118294 15 H 2.481092 3.163367 2.605282 2.113888 3.052177 16 H 2.614317 2.684505 2.762804 2.136393 2.454306 11 12 13 14 15 11 C 0.000000 12 H 1.073810 0.000000 13 H 1.072543 1.813124 0.000000 14 C 2.401417 3.373702 2.672838 0.000000 15 H 2.661471 3.718284 2.481678 1.076413 0.000000 16 H 3.374686 4.260906 3.730648 1.073727 1.818934 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 1.421963 -0.025334 0.305463 2 1 0 1.765490 -0.043650 1.324712 3 6 0 1.053458 -1.220224 -0.269358 4 1 0 1.320715 -2.147049 0.198870 5 1 0 0.874630 -1.272030 -1.325870 6 6 0 1.100224 1.193704 -0.245426 7 1 0 0.960218 1.277222 -1.303495 8 1 0 1.389605 2.101566 0.251027 9 6 0 -1.451037 0.016993 -0.304071 10 1 0 -1.871411 0.010898 -1.293687 11 6 0 -1.080796 -1.183002 0.263112 12 1 0 -1.394517 -2.112048 -0.174520 13 1 0 -0.856445 -1.222878 1.311170 14 6 0 -1.045707 1.218034 0.238699 15 1 0 -0.843523 1.258715 1.295171 16 1 0 -1.333400 2.148237 -0.213899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917212 3.6707679 2.3396074 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1888920570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614612150 A.U. after 12 cycles Convg = 0.8864D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001299062 0.005626504 0.004822944 2 1 0.000073094 0.000517259 -0.000283080 3 6 -0.000745845 -0.005185143 -0.012144365 4 1 -0.001303486 0.000354043 0.000279370 5 1 -0.000475120 0.000133380 0.000546774 6 6 0.003006127 -0.004485975 -0.012973534 7 1 0.000479726 -0.002095080 -0.000232215 8 1 -0.000191167 -0.000270955 0.000366472 9 6 -0.000129536 -0.002718401 -0.001023470 10 1 0.000039076 -0.000231700 0.001642662 11 6 -0.002627552 0.003669140 0.011009428 12 1 -0.000197682 -0.000039783 -0.000001574 13 1 -0.001084648 -0.000446943 -0.001650769 14 6 0.001861380 0.007995183 0.009509790 15 1 0.002457854 -0.002940958 -0.000115717 16 1 0.000136840 0.000119430 0.000247283 ------------------------------------------------------------------- Cartesian Forces: Max 0.012973534 RMS 0.003995486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005658312 RMS 0.001211520 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.03D-03 DEPred=-3.13D-03 R= 9.68D-01 SS= 1.41D+00 RLast= 6.08D-01 DXNew= 1.4270D+00 1.8232D+00 Trust test= 9.68D-01 RLast= 6.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00819 0.00874 0.01051 0.01168 Eigenvalues --- 0.01274 0.01430 0.01527 0.01629 0.01745 Eigenvalues --- 0.01874 0.02131 0.02248 0.02315 0.02405 Eigenvalues --- 0.03583 0.04343 0.05086 0.06348 0.06780 Eigenvalues --- 0.07753 0.08320 0.09342 0.10445 0.11125 Eigenvalues --- 0.11481 0.24986 0.26195 0.28272 0.29366 Eigenvalues --- 0.32637 0.36482 0.38042 0.39007 0.39990 Eigenvalues --- 0.40256 0.40268 0.40481 0.42071 0.46416 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08955366D-03 EMin= 2.25607479D-03 Quartic linear search produced a step of 0.15628. Iteration 1 RMS(Cart)= 0.02588588 RMS(Int)= 0.00059602 Iteration 2 RMS(Cart)= 0.00053259 RMS(Int)= 0.00025806 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00025806 Iteration 1 RMS(Cart)= 0.00000943 RMS(Int)= 0.00001720 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00001902 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00002183 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00002416 Iteration 5 RMS(Cart)= 0.00000164 RMS(Int)= 0.00002586 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00002706 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00002788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 0.00055 0.00020 0.00006 0.00026 2.03312 R2 2.60067 0.00315 0.00272 0.00035 0.00314 2.60382 R3 2.60004 0.00468 -0.00114 0.02307 0.02174 2.62178 R4 5.22218 0.00042 0.02782 0.10124 0.12868 5.35086 R5 5.26442 0.00094 0.02885 0.05078 0.07965 5.34407 R6 2.02621 0.00207 -0.00053 0.00383 0.00343 2.02964 R7 2.02728 0.00042 0.00043 -0.00215 -0.00161 2.02567 R8 4.15738 -0.00410 0.00000 0.00000 -0.00001 4.15736 R9 4.68477 -0.00110 0.02593 0.01389 0.03984 4.72462 R10 4.89172 -0.00199 0.00092 0.01144 0.01246 4.90417 R11 5.38303 -0.00063 0.02197 0.03481 0.05673 5.43976 R12 4.76439 -0.00173 0.01640 -0.00612 0.01060 4.77499 R13 2.02305 0.00176 0.00027 0.00594 0.00603 2.02909 R14 2.03040 -0.00029 0.00025 -0.00024 0.00000 2.03040 R15 4.15739 -0.00566 0.00000 0.00000 0.00001 4.15740 R16 4.68858 -0.00273 0.02651 0.01624 0.04301 4.73160 R17 4.78276 -0.00208 0.00010 0.02234 0.02267 4.80544 R18 2.03187 0.00031 -0.00009 0.00110 0.00102 2.03288 R19 2.60396 0.00283 0.00227 0.00470 0.00710 2.61106 R20 2.60576 0.00358 -0.00108 0.01444 0.01343 2.61919 R21 2.02921 0.00019 0.00008 0.00093 0.00101 2.03022 R22 2.02681 0.00051 -0.00068 0.00214 0.00172 2.02853 R23 2.03413 -0.00164 0.00156 -0.00964 -0.00796 2.02617 R24 2.02905 0.00004 0.00005 0.00181 0.00186 2.03092 A1 2.05610 0.00046 -0.00255 0.00785 0.00508 2.06117 A2 2.05910 0.00024 -0.00306 0.00434 0.00094 2.06004 A3 1.48177 0.00033 -0.00471 0.02517 0.02067 1.50244 A4 1.50167 0.00021 -0.00476 -0.00931 -0.01405 1.48762 A5 2.14054 -0.00087 0.00334 -0.01596 -0.01291 2.12763 A6 1.90798 0.00061 -0.00624 0.00628 -0.00028 1.90770 A7 1.91438 -0.00025 -0.00617 -0.01022 -0.01713 1.89725 A8 0.92725 0.00163 -0.00917 0.02382 0.01470 0.94195 A9 2.09597 -0.00028 -0.00107 0.00064 -0.00068 2.09529 A10 2.09198 -0.00025 0.00096 -0.00306 -0.00266 2.08932 A11 1.71528 0.00006 0.00061 0.01932 0.01952 1.73480 A12 2.01514 -0.00006 -0.00385 -0.00722 -0.01117 2.00397 A13 1.48338 0.00014 0.00191 -0.01062 -0.00836 1.47502 A14 2.09370 0.00122 0.00613 -0.00607 -0.00062 2.09308 A15 1.32944 -0.00083 -0.00850 -0.01361 -0.02231 1.30713 A16 2.08912 -0.00038 0.00086 0.00132 0.00197 2.09108 A17 2.09516 -0.00024 -0.00135 -0.00470 -0.00602 2.08914 A18 1.72115 0.00044 0.00257 0.00811 0.01036 1.73150 A19 2.01083 0.00013 -0.00039 -0.00679 -0.00727 2.00356 A20 2.10504 0.00110 -0.00236 0.00632 0.00382 2.10887 A21 1.72307 -0.00056 -0.00059 0.00386 0.00327 1.72634 A22 1.47259 -0.00059 0.00097 0.00342 0.00467 1.47726 A23 1.55728 -0.00046 -0.01101 -0.01634 -0.02700 1.53028 A24 1.87062 0.00088 0.00069 0.01602 0.01618 1.88680 A25 2.07026 -0.00005 -0.00049 -0.00778 -0.00880 2.06146 A26 2.07390 -0.00056 0.00130 -0.01395 -0.01280 2.06110 A27 2.11474 0.00055 -0.00308 0.01736 0.01392 2.12866 A28 1.74748 -0.00020 0.00100 0.00085 0.00156 1.74904 A29 1.74178 -0.00031 -0.00384 -0.00476 -0.00870 1.73308 A30 0.72525 0.00074 -0.00217 -0.00196 -0.00417 0.72109 A31 2.16927 0.00041 0.00075 -0.00007 0.00008 2.16934 A32 1.50947 -0.00051 -0.00253 0.00971 0.00735 1.51682 A33 1.38609 0.00084 0.01323 -0.00880 0.00489 1.39098 A34 1.50995 -0.00047 -0.00442 -0.02169 -0.02580 1.48415 A35 2.04015 0.00154 0.01244 0.00530 0.01722 2.05737 A36 2.10273 0.00026 -0.00087 -0.00428 -0.00518 2.09755 A37 2.08380 -0.00048 -0.00304 0.00776 0.00452 2.08832 A38 2.01218 -0.00012 -0.00047 -0.00466 -0.00544 2.00674 A39 1.37018 -0.00100 -0.01145 -0.02720 -0.03882 1.33136 A40 1.76244 -0.00072 0.00063 -0.03000 -0.02967 1.73277 A41 1.74993 -0.00050 -0.00193 -0.00655 -0.00897 1.74096 A42 1.58429 -0.00120 0.00159 -0.04139 -0.03989 1.54440 A43 2.03566 0.00228 0.01414 0.00962 0.02418 2.05984 A44 1.50600 -0.00068 -0.00284 -0.00306 -0.00626 1.49974 A45 2.06515 0.00058 -0.00570 0.04841 0.04238 2.10753 A46 2.10587 -0.00007 0.00029 -0.01649 -0.01660 2.08926 A47 2.01673 -0.00070 0.00020 -0.01875 -0.01856 1.99817 A48 1.35579 -0.00086 -0.01130 -0.00721 -0.01885 1.33694 D1 -0.24786 -0.00059 -0.00746 -0.00388 -0.01121 -0.25907 D2 -2.95137 0.00097 0.00467 0.02286 0.02753 -2.92384 D3 1.58633 -0.00019 -0.00654 0.01525 0.00864 1.59498 D4 -3.13456 0.00013 0.00521 0.01254 0.01803 -3.11652 D5 0.44512 0.00169 0.01734 0.03928 0.05677 0.50189 D6 -1.30037 0.00053 0.00613 0.03167 0.03788 -1.26248 D7 -1.92097 -0.00137 0.00322 0.00056 0.00379 -1.91718 D8 1.65871 0.00019 0.01535 0.02730 0.04253 1.70123 D9 -0.08678 -0.00098 0.00413 0.01969 0.02364 -0.06314 D10 2.91262 -0.00053 0.00443 0.00900 0.01352 2.92614 D11 0.23035 0.00064 0.00670 0.03570 0.04232 0.27267 D12 -1.60850 0.00111 0.00618 0.02736 0.03372 -1.57477 D13 -0.48428 -0.00122 -0.00821 -0.00697 -0.01513 -0.49941 D14 3.11663 -0.00005 -0.00594 0.01973 0.01367 3.13031 D15 1.27779 0.00042 -0.00647 0.01139 0.00507 1.28286 D16 -1.71654 -0.00018 -0.00635 0.03525 0.02902 -1.68752 D17 1.88437 0.00099 -0.00408 0.06196 0.05782 1.94220 D18 0.04553 0.00145 -0.00461 0.05361 0.04923 0.09475 D19 -3.10984 0.00014 0.00561 -0.03648 -0.03078 -3.14062 D20 1.11520 -0.00021 0.01153 -0.04920 -0.03742 1.07778 D21 1.62228 0.00024 0.00754 -0.00420 0.00269 1.62497 D22 3.12692 -0.00020 -0.00776 0.01402 0.00634 3.13326 D23 -1.09480 0.00044 -0.01332 0.01970 0.00671 -1.08809 D24 -1.64498 0.00001 -0.01002 0.05186 0.04174 -1.60324 D25 -1.32477 0.00014 -0.00629 -0.01115 -0.01734 -1.34211 D26 2.23546 0.00169 0.00480 0.01256 0.01705 2.25251 D27 0.50111 0.00084 0.00122 0.03455 0.03546 0.53657 D28 0.98628 -0.00029 -0.00012 -0.04218 -0.04232 0.94396 D29 -3.13935 -0.00019 -0.00200 -0.04804 -0.05017 3.09367 D30 -3.07290 0.00004 -0.00522 -0.03831 -0.04391 -3.11681 D31 1.11528 0.00065 -0.00269 -0.02044 -0.02330 1.09198 D32 -0.93815 -0.00079 0.00133 -0.04293 -0.04135 -0.97950 D33 -3.10695 -0.00028 0.00150 -0.01227 -0.01089 -3.11784 D34 -3.07410 -0.00051 0.00219 -0.04132 -0.03888 -3.11298 D35 1.04029 0.00000 0.00236 -0.01067 -0.00842 1.03187 D36 1.65449 -0.00067 -0.01608 -0.01857 -0.03467 1.61982 D37 1.66459 -0.00042 -0.01565 -0.00135 -0.01703 1.64756 D38 -0.22691 -0.00025 -0.01173 -0.01172 -0.02320 -0.25011 D39 -2.91845 0.00063 0.00066 -0.00760 -0.00677 -2.92522 D40 -1.24936 -0.00032 -0.00271 0.00446 0.00176 -1.24760 D41 -1.23926 -0.00007 -0.00227 0.02168 0.01940 -1.21985 D42 -3.13075 0.00010 0.00164 0.01131 0.01323 -3.11753 D43 0.46089 0.00098 0.01403 0.01543 0.02966 0.49055 D44 0.05336 0.00085 0.00222 0.03561 0.03765 0.09101 D45 0.45276 0.00120 0.00276 0.02763 0.03028 0.48303 D46 -1.66090 -0.00093 -0.01330 0.02610 0.01321 -1.64770 D47 1.95622 -0.00030 0.00039 -0.00004 0.00062 1.95685 D48 -1.67203 0.00109 0.01462 0.05123 0.06569 -1.60635 D49 -1.27264 0.00145 0.01516 0.04326 0.05832 -1.21433 D50 2.89688 -0.00069 -0.00090 0.04173 0.04125 2.93813 D51 0.23083 -0.00006 0.01279 0.01558 0.02866 0.25949 D52 1.23133 0.00080 0.00107 0.02899 0.02980 1.26112 D53 1.63072 0.00116 0.00161 0.02101 0.02242 1.65315 D54 -0.48294 -0.00097 -0.01445 0.01948 0.00536 -0.47758 D55 3.13419 -0.00034 -0.00076 -0.00666 -0.00723 3.12696 D56 0.83135 0.00109 -0.00289 -0.00567 -0.00867 0.82268 D57 0.50851 0.00076 0.00003 0.02914 0.02962 0.53813 D58 -1.32488 0.00023 -0.01057 -0.00188 -0.01218 -1.33707 D59 2.24426 0.00097 0.00125 0.00214 0.00353 2.24779 D60 -0.52752 -0.00110 0.00227 -0.00616 -0.00431 -0.53182 D61 1.33485 -0.00067 0.01080 -0.02103 -0.01017 1.32469 D62 -2.25846 -0.00112 -0.00211 0.00321 0.00122 -2.25723 Item Value Threshold Converged? Maximum Force 0.003979 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.095920 0.001800 NO RMS Displacement 0.025978 0.001200 NO Predicted change in Energy=-6.428293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031252 0.662023 0.669019 2 1 0 0.068816 1.729376 0.539162 3 6 0 -1.195010 0.040129 0.579088 4 1 0 -2.097270 0.621066 0.623824 5 1 0 -1.299051 -0.977909 0.898188 6 6 0 1.220847 -0.047116 0.586408 7 1 0 1.254306 -1.072304 0.903900 8 1 0 2.157544 0.475284 0.650611 9 6 0 -0.003697 -1.124795 -1.668287 10 1 0 -0.024579 -2.195724 -1.568667 11 6 0 -1.198556 -0.438179 -1.568265 12 1 0 -2.131905 -0.967008 -1.626768 13 1 0 -1.243630 0.594340 -1.858386 14 6 0 1.221295 -0.483910 -1.569798 15 1 0 1.323940 0.547650 -1.843595 16 1 0 2.128615 -1.055685 -1.639473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075879 0.000000 3 C 1.377882 2.110072 0.000000 4 H 2.129396 2.434635 1.074040 0.000000 5 H 2.124053 3.054399 1.071937 1.808079 0.000000 6 C 1.387386 2.117860 2.417443 3.384933 2.704343 7 H 2.135163 3.063956 2.709642 3.765502 2.555108 8 H 2.134556 2.438843 3.381434 4.257395 3.757807 9 C 2.942268 3.608931 2.797672 3.561580 2.878595 10 H 3.630024 4.456240 3.313880 4.127635 3.031951 11 C 2.779985 3.278075 2.199981 2.595176 2.526816 12 H 3.550159 4.099379 2.599595 2.754694 2.658790 13 H 2.831551 2.959571 2.500159 2.625030 3.173915 14 C 2.782385 3.267194 3.275798 4.128658 3.561900 15 H 2.827959 2.940977 3.531583 4.218794 4.089594 16 H 3.560700 4.092161 4.143586 5.078593 4.265520 6 7 8 9 10 6 C 0.000000 7 H 1.073746 0.000000 8 H 1.074442 1.809702 0.000000 9 C 2.782903 2.863821 3.550845 0.000000 10 H 3.288153 3.001867 4.101358 1.075755 0.000000 11 C 3.263290 3.539809 4.125680 1.381715 2.113572 12 H 4.121322 4.228687 5.066166 2.134454 2.440070 13 H 3.530174 4.080148 4.228147 2.128144 3.058509 14 C 2.200003 2.542927 2.593614 1.386015 2.117193 15 H 2.503855 3.190271 2.630817 2.142527 3.069232 16 H 2.606875 2.689505 2.754847 2.133626 2.437406 11 12 13 14 15 11 C 0.000000 12 H 1.074347 0.000000 13 H 1.073451 1.811212 0.000000 14 C 2.420284 3.388300 2.705875 0.000000 15 H 2.722251 3.779427 2.568036 1.072202 0.000000 16 H 3.384738 4.261462 3.760657 1.074714 1.805505 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 1.433790 -0.033431 -0.309848 2 1 0 1.773082 -0.050822 -1.330678 3 6 0 1.105674 1.184706 0.244264 4 1 0 1.409311 2.094640 -0.238839 5 1 0 0.959539 1.264571 1.303186 6 6 0 1.036442 -1.231650 0.265673 7 1 0 0.883602 -1.289298 1.326921 8 1 0 1.303305 -2.161279 -0.202301 9 6 0 -1.442736 0.031942 0.305183 10 1 0 -1.811144 0.033361 1.315887 11 6 0 -1.039222 1.234630 -0.242406 12 1 0 -1.303743 2.160666 0.233732 13 1 0 -0.858328 1.303315 -1.298274 14 6 0 -1.098733 -1.184840 -0.262392 15 1 0 -0.905854 -1.264233 -1.314110 16 1 0 -1.421057 -2.099059 0.201634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5490455 3.6650795 2.3290878 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5752284232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614985191 A.U. after 14 cycles Convg = 0.2059D-08 -V/T = 2.0023 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 0.005074634 -0.001807332 -0.000249692 2 1 0.000330274 0.000120842 0.000374516 3 6 -0.001241159 -0.002420301 -0.009169052 4 1 -0.000159122 0.000246212 -0.000344588 5 1 0.000009344 -0.001258377 -0.000882016 6 6 -0.002615475 0.001085452 -0.010882877 7 1 -0.000564185 0.000099616 -0.001356156 8 1 0.000072225 -0.000023406 -0.000183659 9 6 0.000578731 0.003336182 0.000054879 10 1 0.000397815 -0.000007388 -0.000252852 11 6 0.001270112 0.002437741 0.009526554 12 1 0.000201570 -0.000142798 0.000110836 13 1 -0.000142396 -0.000539537 -0.000138550 14 6 -0.001203560 -0.001127527 0.014058494 15 1 -0.001865208 0.000174451 -0.001179909 16 1 -0.000143599 -0.000173830 0.000514074 ------------------------------------------------------------------- Cartesian Forces: Max 0.014058494 RMS 0.003440042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005165521 RMS 0.001001965 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.73D-04 DEPred=-6.43D-04 R= 5.80D-01 SS= 1.41D+00 RLast= 3.12D-01 DXNew= 2.4000D+00 9.3721D-01 Trust test= 5.80D-01 RLast= 3.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00250 0.00744 0.00912 0.01015 0.01148 Eigenvalues --- 0.01286 0.01469 0.01560 0.01624 0.01797 Eigenvalues --- 0.01867 0.02102 0.02191 0.02299 0.02509 Eigenvalues --- 0.03944 0.04452 0.05047 0.06431 0.06780 Eigenvalues --- 0.07661 0.08309 0.09281 0.10372 0.11031 Eigenvalues --- 0.11455 0.25303 0.26238 0.28029 0.29242 Eigenvalues --- 0.32563 0.36696 0.38266 0.38980 0.39994 Eigenvalues --- 0.40264 0.40282 0.40559 0.42709 0.47814 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.01451157D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72647 0.27353 Iteration 1 RMS(Cart)= 0.01774619 RMS(Int)= 0.00026297 Iteration 2 RMS(Cart)= 0.00021965 RMS(Int)= 0.00011774 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011774 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000518 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03312 0.00009 -0.00007 0.00039 0.00032 2.03344 R2 2.60382 0.00184 -0.00086 0.01207 0.01131 2.61513 R3 2.62178 -0.00279 -0.00595 -0.00805 -0.01389 2.60789 R4 5.35086 -0.00119 -0.03520 0.04560 0.01025 5.36111 R5 5.34407 -0.00223 -0.02179 0.06363 0.04160 5.38566 R6 2.02964 0.00090 -0.00094 0.00071 -0.00027 2.02937 R7 2.02567 0.00077 0.00044 0.00174 0.00215 2.02781 R8 4.15736 -0.00348 0.00000 0.00000 0.00002 4.15738 R9 4.72462 -0.00114 -0.01090 0.03403 0.02323 4.74785 R10 4.90417 -0.00148 -0.00341 0.00295 -0.00032 4.90385 R11 5.43976 -0.00188 -0.01552 -0.03216 -0.04794 5.39182 R12 4.77499 -0.00149 -0.00290 0.00257 -0.00026 4.77473 R13 2.02909 0.00086 -0.00165 -0.00048 -0.00193 2.02716 R14 2.03040 0.00004 0.00000 -0.00006 -0.00007 2.03034 R15 4.15740 -0.00517 0.00000 0.00000 0.00000 4.15741 R16 4.73160 -0.00203 -0.01177 0.01314 0.00167 4.73327 R17 4.80544 -0.00342 -0.00620 -0.06123 -0.06760 4.73783 R18 2.03288 -0.00002 -0.00028 0.00083 0.00055 2.03343 R19 2.61106 -0.00082 -0.00194 0.00748 0.00566 2.61672 R20 2.61919 -0.00289 -0.00367 -0.00563 -0.00935 2.60983 R21 2.03022 -0.00011 -0.00028 0.00034 0.00006 2.03028 R22 2.02853 -0.00014 -0.00047 0.00098 0.00050 2.02903 R23 2.02617 0.00112 0.00218 0.00094 0.00292 2.02909 R24 2.03092 -0.00006 -0.00051 0.00005 -0.00046 2.03045 A1 2.06117 0.00011 -0.00139 0.00176 0.00044 2.06161 A2 2.06004 0.00024 -0.00026 -0.00030 -0.00046 2.05958 A3 1.50244 -0.00001 -0.00565 0.00711 0.00147 1.50391 A4 1.48762 -0.00018 0.00384 0.02547 0.02927 1.51689 A5 2.12763 -0.00046 0.00353 -0.00232 0.00112 2.12875 A6 1.90770 -0.00014 0.00008 -0.01407 -0.01402 1.89368 A7 1.89725 -0.00035 0.00469 -0.00776 -0.00320 1.89405 A8 0.94195 -0.00013 -0.00402 -0.00249 -0.00638 0.93557 A9 2.09529 -0.00061 0.00018 -0.00258 -0.00229 2.09301 A10 2.08932 0.00018 0.00073 0.00215 0.00306 2.09238 A11 1.73480 -0.00064 -0.00534 0.00629 0.00077 1.73557 A12 2.00397 0.00010 0.00305 -0.00366 -0.00071 2.00327 A13 1.47502 0.00028 0.00229 0.00598 0.00831 1.48333 A14 2.09308 0.00073 0.00017 -0.00241 -0.00211 2.09096 A15 1.30713 -0.00103 0.00610 0.00541 0.01153 1.31866 A16 2.09108 -0.00087 -0.00054 0.00095 0.00038 2.09146 A17 2.08914 0.00003 0.00165 0.00296 0.00458 2.09372 A18 1.73150 0.00079 -0.00283 0.01525 0.01219 1.74370 A19 2.00356 0.00040 0.00199 0.00251 0.00440 2.00797 A20 2.10887 0.00097 -0.00105 -0.03740 -0.03841 2.07045 A21 1.72634 -0.00033 -0.00089 0.00467 0.00379 1.73013 A22 1.47726 -0.00033 -0.00128 -0.00050 -0.00179 1.47548 A23 1.53028 -0.00064 0.00738 -0.02968 -0.02237 1.50791 A24 1.88680 0.00076 -0.00443 0.00483 0.00022 1.88701 A25 2.06146 0.00010 0.00241 -0.00443 -0.00182 2.05964 A26 2.06110 -0.00051 0.00350 -0.00588 -0.00231 2.05880 A27 2.12866 0.00041 -0.00381 0.00618 0.00218 2.13084 A28 1.74904 -0.00009 -0.00043 -0.01164 -0.01215 1.73690 A29 1.73308 -0.00036 0.00238 -0.00101 0.00137 1.73445 A30 0.72109 0.00057 0.00114 -0.00086 0.00022 0.72131 A31 2.16934 0.00018 -0.00002 -0.01135 -0.01159 2.15775 A32 1.51682 -0.00015 -0.00201 -0.00347 -0.00550 1.51132 A33 1.39098 0.00059 -0.00134 0.02022 0.01893 1.40992 A34 1.48415 -0.00070 0.00706 0.00048 0.00748 1.49163 A35 2.05737 0.00141 -0.00471 0.01915 0.01461 2.07198 A36 2.09755 -0.00008 0.00142 -0.00650 -0.00509 2.09246 A37 2.08832 0.00002 -0.00124 0.00858 0.00736 2.09568 A38 2.00674 -0.00025 0.00149 -0.00422 -0.00271 2.00403 A39 1.33136 -0.00103 0.01062 -0.01100 -0.00046 1.33091 A40 1.73277 0.00008 0.00811 0.00460 0.01253 1.74531 A41 1.74096 -0.00005 0.00245 -0.01267 -0.01007 1.73089 A42 1.54440 -0.00043 0.01091 0.00942 0.02038 1.56478 A43 2.05984 0.00174 -0.00661 0.01325 0.00655 2.06638 A44 1.49974 -0.00013 0.00171 -0.02469 -0.02282 1.47692 A45 2.10753 -0.00060 -0.01159 -0.00451 -0.01603 2.09150 A46 2.08926 -0.00015 0.00454 -0.00014 0.00461 2.09387 A47 1.99817 0.00022 0.00508 0.00496 0.00987 2.00804 A48 1.33694 -0.00136 0.00516 -0.01646 -0.01140 1.32553 D1 -0.25907 -0.00025 0.00307 -0.00317 -0.00006 -0.25912 D2 -2.92384 0.00050 -0.00753 0.00748 -0.00005 -2.92388 D3 1.59498 -0.00002 -0.00236 0.00186 -0.00047 1.59450 D4 -3.11652 0.00014 -0.00493 0.00032 -0.00445 -3.12098 D5 0.50189 0.00089 -0.01553 0.01097 -0.00444 0.49745 D6 -1.26248 0.00037 -0.01036 0.00535 -0.00487 -1.26735 D7 -1.91718 0.00000 -0.00104 -0.02650 -0.02739 -1.94457 D8 1.70123 0.00076 -0.01163 -0.01586 -0.02738 1.67385 D9 -0.06314 0.00024 -0.00647 -0.02147 -0.02781 -0.09095 D10 2.92614 -0.00065 -0.00370 0.00583 0.00215 2.92829 D11 0.27267 0.00027 -0.01158 -0.00959 -0.02113 0.25154 D12 -1.57477 0.00015 -0.00922 -0.02591 -0.03515 -1.60992 D13 -0.49941 -0.00106 0.00414 0.00267 0.00667 -0.49273 D14 3.13031 -0.00014 -0.00374 -0.01276 -0.01661 3.11370 D15 1.28286 -0.00026 -0.00139 -0.02908 -0.03062 1.25224 D16 -1.68752 -0.00076 -0.00794 0.00983 0.00190 -1.68561 D17 1.94220 0.00016 -0.01582 -0.00560 -0.02138 1.92082 D18 0.09475 0.00005 -0.01346 -0.02192 -0.03539 0.05936 D19 -3.14062 0.00002 0.00842 0.01589 0.02425 -3.11636 D20 1.07778 -0.00020 0.01023 0.01455 0.02457 1.10235 D21 1.62497 0.00024 -0.00074 -0.01054 -0.01124 1.61373 D22 3.13326 -0.00083 -0.00174 0.00138 -0.00031 3.13295 D23 -1.08809 -0.00079 -0.00184 0.01093 0.00897 -1.07912 D24 -1.60324 -0.00069 -0.01142 -0.00814 -0.01958 -1.62283 D25 -1.34211 0.00050 0.00474 -0.00693 -0.00208 -1.34419 D26 2.25251 0.00141 -0.00466 0.00300 -0.00159 2.25092 D27 0.53657 0.00058 -0.00970 -0.00094 -0.01058 0.52599 D28 0.94396 -0.00009 0.01158 0.01886 0.03046 0.97441 D29 3.09367 -0.00033 0.01372 0.00798 0.02174 3.11541 D30 -3.11681 -0.00032 0.01201 -0.00113 0.01101 -3.10580 D31 1.09198 0.00035 0.00637 0.01488 0.02113 1.11311 D32 -0.97950 -0.00013 0.01131 0.02688 0.03819 -0.94131 D33 -3.11784 0.00002 0.00298 0.02945 0.03257 -3.08527 D34 -3.11298 -0.00029 0.01063 0.01802 0.02861 -3.08437 D35 1.03187 -0.00014 0.00230 0.02059 0.02298 1.05485 D36 1.61982 -0.00059 0.00948 -0.03089 -0.02142 1.59840 D37 1.64756 -0.00021 0.00466 -0.04023 -0.03549 1.61208 D38 -0.25011 -0.00006 0.00635 -0.01955 -0.01328 -0.26339 D39 -2.92522 0.00074 0.00185 -0.01328 -0.01151 -2.93673 D40 -1.24760 -0.00047 -0.00048 -0.01257 -0.01295 -1.26056 D41 -1.21985 -0.00010 -0.00531 -0.02191 -0.02702 -1.24688 D42 -3.11753 0.00005 -0.00362 -0.00123 -0.00481 -3.12234 D43 0.49055 0.00086 -0.00811 0.00504 -0.00304 0.48750 D44 0.09101 -0.00059 -0.01030 -0.02444 -0.03470 0.05631 D45 0.48303 -0.00028 -0.00828 -0.01368 -0.02212 0.46091 D46 -1.64770 -0.00189 -0.00361 -0.03467 -0.03829 -1.68599 D47 1.95685 -0.00066 -0.00017 -0.03673 -0.03705 1.91979 D48 -1.60635 -0.00005 -0.01797 0.01075 -0.00712 -1.61347 D49 -1.21433 0.00026 -0.01595 0.02152 0.00546 -1.20887 D50 2.93813 -0.00135 -0.01128 0.00052 -0.01072 2.92742 D51 0.25949 -0.00012 -0.00784 -0.00154 -0.00948 0.25001 D52 1.26112 -0.00007 -0.00815 -0.00734 -0.01551 1.24562 D53 1.65315 0.00024 -0.00613 0.00342 -0.00293 1.65021 D54 -0.47758 -0.00137 -0.00147 -0.01757 -0.01910 -0.49669 D55 3.12696 -0.00014 0.00198 -0.01964 -0.01786 3.10910 D56 0.82268 0.00068 0.00237 -0.00255 -0.00010 0.82258 D57 0.53813 0.00113 -0.00810 -0.00385 -0.01209 0.52604 D58 -1.33707 0.00014 0.00333 -0.00213 0.00123 -1.33584 D59 2.24779 0.00087 -0.00097 0.00464 0.00370 2.25149 D60 -0.53182 0.00072 0.00118 -0.00970 -0.00860 -0.54043 D61 1.32469 0.00105 0.00278 0.01024 0.01262 1.33730 D62 -2.25723 -0.00021 -0.00033 0.01109 0.01054 -2.24669 Item Value Threshold Converged? Maximum Force 0.003445 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.063786 0.001800 NO RMS Displacement 0.017724 0.001200 NO Predicted change in Energy=-2.062973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031295 0.663537 0.675947 2 1 0 0.054436 1.733380 0.562884 3 6 0 -1.191966 0.023711 0.579262 4 1 0 -2.100469 0.593500 0.636024 5 1 0 -1.284474 -1.001596 0.882040 6 6 0 1.224559 -0.023684 0.584599 7 1 0 1.271954 -1.052769 0.883728 8 1 0 2.156041 0.509038 0.638446 9 6 0 -0.008593 -1.124495 -1.667064 10 1 0 -0.045096 -2.194384 -1.558061 11 6 0 -1.197511 -0.420586 -1.575391 12 1 0 -2.134707 -0.941359 -1.644318 13 1 0 -1.234171 0.613339 -1.862657 14 6 0 1.221028 -0.504514 -1.562216 15 1 0 1.328543 0.522156 -1.857726 16 1 0 2.122049 -1.088038 -1.608532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076049 0.000000 3 C 1.383869 2.115834 0.000000 4 H 2.133287 2.438912 1.073898 0.000000 5 H 2.132226 3.061802 1.073073 1.808508 0.000000 6 C 1.380034 2.111144 2.416996 3.382213 2.709249 7 H 2.127937 3.057436 2.705996 3.760957 2.556941 8 H 2.130686 2.433406 3.383518 4.257348 3.765434 9 C 2.947601 3.625478 2.786527 3.554105 2.853227 10 H 3.628269 4.464935 3.286854 4.100105 2.985447 11 C 2.784566 3.283163 2.199991 2.595006 2.526678 12 H 3.556808 4.101014 2.600852 2.748986 2.666272 13 H 2.836976 2.966184 2.512451 2.644668 3.184950 14 C 2.790910 3.299266 3.269173 4.131614 3.535395 15 H 2.849971 2.991615 3.541232 4.240518 4.081175 16 H 3.557823 4.117094 4.123727 5.069048 4.220760 6 7 8 9 10 6 C 0.000000 7 H 1.072726 0.000000 8 H 1.074407 1.811357 0.000000 9 C 2.793284 2.855081 3.559417 0.000000 10 H 3.303779 3.000040 4.120454 1.076047 0.000000 11 C 3.269481 3.541918 4.124510 1.384708 2.115354 12 H 4.134593 4.243674 5.071999 2.134107 2.438029 13 H 3.527068 4.074213 4.214253 2.135501 3.064309 14 C 2.200006 2.507153 2.597008 1.381065 2.111576 15 H 2.504736 3.162145 2.629790 2.129729 3.058803 16 H 2.597722 2.633488 2.756939 2.131758 2.433735 11 12 13 14 15 11 C 0.000000 12 H 1.074380 0.000000 13 H 1.073716 1.809895 0.000000 14 C 2.420031 3.385045 2.714381 0.000000 15 H 2.710981 3.765835 2.564340 1.073749 0.000000 16 H 3.386158 4.259432 3.771402 1.074469 1.812312 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 -1.440808 -0.002104 -0.304809 2 1 0 -1.798792 -0.008582 -1.319544 3 6 0 -1.068115 -1.207785 0.263104 4 1 0 -1.356580 -2.131291 -0.202923 5 1 0 -0.899973 -1.271179 1.321025 6 6 0 -1.073054 1.209137 0.244872 7 1 0 -0.901179 1.285683 1.300969 8 1 0 -1.358558 2.125919 -0.237155 9 6 0 1.443525 -0.001620 0.302622 10 1 0 1.805307 -0.008513 1.316004 11 6 0 1.068267 -1.208970 -0.262094 12 1 0 1.362298 -2.131845 0.202815 13 1 0 0.883511 -1.274875 -1.317739 14 6 0 1.071937 1.210990 -0.244039 15 1 0 0.896520 1.289374 -1.300458 16 1 0 1.356939 2.127430 0.239071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5540303 3.6609850 2.3266973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5842916568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615132710 A.U. after 14 cycles Convg = 0.2760D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001188917 -0.000857012 -0.000695897 2 1 -0.000325310 -0.000019441 0.000166867 3 6 0.000844065 -0.001175297 -0.011538356 4 1 -0.000245151 0.000342144 0.000005306 5 1 0.000506699 -0.000160057 -0.000613410 6 6 0.000245449 -0.002778101 -0.009886878 7 1 0.000004235 -0.000080730 0.000159766 8 1 0.000004045 -0.000215782 -0.000052359 9 6 -0.001024178 0.001549754 0.001139715 10 1 -0.000297653 0.000006093 -0.000392907 11 6 0.001464171 0.001347833 0.012089985 12 1 0.000039376 -0.000079322 0.000187953 13 1 0.000678015 -0.000726676 -0.000203380 14 6 -0.000566315 0.003371786 0.009736246 15 1 -0.000060367 -0.000733317 -0.000064932 16 1 -0.000078164 0.000208124 -0.000037718 ------------------------------------------------------------------- Cartesian Forces: Max 0.012089985 RMS 0.003252285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004779503 RMS 0.000907955 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.48D-04 DEPred=-2.06D-04 R= 7.15D-01 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.4000D+00 5.9959D-01 Trust test= 7.15D-01 RLast= 2.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00324 0.00577 0.00935 0.01117 0.01123 Eigenvalues --- 0.01285 0.01469 0.01558 0.01701 0.01734 Eigenvalues --- 0.01865 0.02103 0.02248 0.02375 0.02486 Eigenvalues --- 0.03959 0.04927 0.05067 0.06385 0.06793 Eigenvalues --- 0.07723 0.08315 0.09281 0.10351 0.11034 Eigenvalues --- 0.11436 0.25235 0.26652 0.29351 0.30081 Eigenvalues --- 0.32488 0.36893 0.38266 0.38966 0.39992 Eigenvalues --- 0.40260 0.40280 0.40554 0.42392 0.47911 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.90221817D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73146 0.21014 0.05840 Iteration 1 RMS(Cart)= 0.01243836 RMS(Int)= 0.00012717 Iteration 2 RMS(Cart)= 0.00010231 RMS(Int)= 0.00005929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005929 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03344 -0.00004 -0.00010 0.00030 0.00020 2.03364 R2 2.61513 -0.00086 -0.00322 -0.00208 -0.00527 2.60986 R3 2.60789 0.00088 0.00246 0.00031 0.00281 2.61070 R4 5.36111 -0.00202 -0.01027 0.03399 0.02362 5.38472 R5 5.38566 -0.00131 -0.01582 0.01274 -0.00305 5.38261 R6 2.02937 0.00112 -0.00013 0.00155 0.00144 2.03082 R7 2.02781 0.00053 -0.00048 0.00022 -0.00022 2.02760 R8 4.15738 -0.00410 0.00000 0.00000 -0.00001 4.15737 R9 4.74785 -0.00151 -0.00857 0.00569 -0.00278 4.74507 R10 4.90385 -0.00172 -0.00064 0.00267 0.00204 4.90589 R11 5.39182 -0.00194 0.00956 -0.01898 -0.00944 5.38238 R12 4.77473 -0.00200 -0.00055 -0.03405 -0.03461 4.74012 R13 2.02716 0.00030 0.00017 -0.00049 -0.00035 2.02681 R14 2.03034 -0.00011 0.00002 -0.00033 -0.00031 2.03002 R15 4.15741 -0.00478 0.00000 0.00000 -0.00001 4.15739 R16 4.73327 -0.00182 -0.00296 0.03487 0.03189 4.76516 R17 4.73783 -0.00182 0.01683 -0.00853 0.00839 4.74623 R18 2.03343 -0.00004 -0.00021 0.00038 0.00017 2.03361 R19 2.61672 -0.00153 -0.00193 -0.00559 -0.00756 2.60916 R20 2.60983 -0.00047 0.00173 -0.00060 0.00115 2.61098 R21 2.03028 -0.00001 -0.00008 -0.00015 -0.00022 2.03006 R22 2.02903 0.00015 -0.00023 -0.00093 -0.00123 2.02780 R23 2.02909 -0.00036 -0.00032 -0.00126 -0.00151 2.02758 R24 2.03045 -0.00018 0.00002 -0.00054 -0.00053 2.02993 A1 2.06161 -0.00012 -0.00041 -0.00095 -0.00137 2.06025 A2 2.05958 0.00032 0.00007 0.00086 0.00092 2.06049 A3 1.50391 -0.00013 -0.00160 0.01733 0.01566 1.51957 A4 1.51689 -0.00024 -0.00704 0.00372 -0.00322 1.51367 A5 2.12875 -0.00025 0.00045 0.00088 0.00135 2.13011 A6 1.89368 0.00045 0.00378 -0.01040 -0.00677 1.88691 A7 1.89405 -0.00028 0.00186 -0.00656 -0.00467 1.88938 A8 0.93557 0.00026 0.00085 -0.01074 -0.00984 0.92574 A9 2.09301 -0.00051 0.00065 0.00132 0.00201 2.09502 A10 2.09238 -0.00027 -0.00067 0.00009 -0.00061 2.09178 A11 1.73557 -0.00026 -0.00135 0.00809 0.00664 1.74221 A12 2.00327 0.00017 0.00084 0.00292 0.00373 2.00700 A13 1.48333 0.00040 -0.00174 -0.00178 -0.00355 1.47978 A14 2.09096 0.00095 0.00060 -0.02087 -0.02020 2.07076 A15 1.31866 -0.00112 -0.00179 0.00928 0.00742 1.32608 A16 2.09146 -0.00054 -0.00022 0.00056 0.00045 2.09191 A17 2.09372 -0.00002 -0.00088 0.00188 0.00101 2.09473 A18 1.74370 0.00002 -0.00388 -0.00177 -0.00575 1.73795 A19 2.00797 0.00013 -0.00076 0.00045 -0.00036 2.00761 A20 2.07045 0.00141 0.01009 -0.00744 0.00246 2.07291 A21 1.73013 -0.00037 -0.00121 -0.00014 -0.00127 1.72886 A22 1.47548 -0.00038 0.00021 0.01008 0.01036 1.48583 A23 1.50791 -0.00042 0.00759 -0.00047 0.00716 1.51507 A24 1.88701 0.00060 -0.00100 0.00504 0.00395 1.89097 A25 2.05964 -0.00015 0.00100 0.00061 0.00164 2.06128 A26 2.05880 -0.00014 0.00137 0.00083 0.00222 2.06101 A27 2.13084 0.00030 -0.00140 -0.00214 -0.00355 2.12729 A28 1.73690 0.00028 0.00317 0.00225 0.00535 1.74225 A29 1.73445 -0.00032 0.00014 -0.00495 -0.00480 1.72965 A30 0.72131 0.00064 0.00018 0.00321 0.00338 0.72469 A31 2.15775 0.00061 0.00311 0.00209 0.00509 2.16284 A32 1.51132 -0.00022 0.00105 -0.00028 0.00082 1.51214 A33 1.40992 0.00066 -0.00537 0.00004 -0.00532 1.40460 A34 1.49163 -0.00054 -0.00050 -0.01174 -0.01224 1.47938 A35 2.07198 0.00146 -0.00493 0.00696 0.00203 2.07401 A36 2.09246 0.00002 0.00167 0.00159 0.00332 2.09578 A37 2.09568 -0.00026 -0.00224 -0.00534 -0.00755 2.08813 A38 2.00403 -0.00028 0.00105 0.00335 0.00434 2.00837 A39 1.33091 -0.00139 0.00239 -0.00807 -0.00575 1.32516 A40 1.74531 -0.00053 -0.00163 -0.00448 -0.00622 1.73909 A41 1.73089 -0.00024 0.00323 -0.00739 -0.00412 1.72677 A42 1.56478 -0.00086 -0.00314 -0.01180 -0.01500 1.54978 A43 2.06638 0.00173 -0.00317 0.02226 0.01904 2.08542 A44 1.47692 -0.00019 0.00649 -0.00189 0.00466 1.48158 A45 2.09150 0.00011 0.00183 -0.00646 -0.00462 2.08688 A46 2.09387 -0.00005 -0.00027 0.00061 0.00033 2.09421 A47 2.00804 -0.00037 -0.00157 0.00252 0.00094 2.00897 A48 1.32553 -0.00116 0.00416 -0.00749 -0.00342 1.32211 D1 -0.25912 -0.00044 0.00067 0.01201 0.01269 -0.24643 D2 -2.92388 0.00096 -0.00160 0.00098 -0.00063 -2.92451 D3 1.59450 0.00022 -0.00038 0.01900 0.01861 1.61311 D4 -3.12098 -0.00027 0.00014 0.00864 0.00883 -3.11215 D5 0.49745 0.00114 -0.00212 -0.00240 -0.00450 0.49296 D6 -1.26735 0.00039 -0.00091 0.01562 0.01475 -1.25260 D7 -1.94457 -0.00036 0.00713 0.01391 0.02097 -1.92360 D8 1.67385 0.00104 0.00487 0.00287 0.00765 1.68150 D9 -0.09095 0.00030 0.00609 0.02090 0.02689 -0.06406 D10 2.92829 -0.00068 -0.00137 0.00257 0.00123 2.92952 D11 0.25154 0.00032 0.00320 -0.00456 -0.00137 0.25017 D12 -1.60992 0.00076 0.00747 -0.00390 0.00356 -1.60636 D13 -0.49273 -0.00092 -0.00091 0.00566 0.00475 -0.48799 D14 3.11370 0.00007 0.00366 -0.00147 0.00215 3.11585 D15 1.25224 0.00052 0.00793 -0.00081 0.00708 1.25932 D16 -1.68561 -0.00087 -0.00221 0.01994 0.01769 -1.66793 D17 1.92082 0.00013 0.00236 0.01281 0.01509 1.93591 D18 0.05936 0.00057 0.00663 0.01347 0.02002 0.07938 D19 -3.11636 0.00033 -0.00472 0.00220 -0.00256 -3.11893 D20 1.10235 0.00006 -0.00441 -0.00399 -0.00842 1.09392 D21 1.61373 0.00054 0.00286 0.00974 0.01270 1.62643 D22 3.13295 -0.00022 -0.00029 -0.02704 -0.02736 3.10560 D23 -1.07912 -0.00038 -0.00280 -0.02800 -0.03071 -1.10983 D24 -1.62283 -0.00021 0.00282 -0.00801 -0.00513 -1.62796 D25 -1.34419 -0.00007 0.00157 0.00498 0.00655 -1.33765 D26 2.25092 0.00143 -0.00057 -0.00515 -0.00576 2.24516 D27 0.52599 0.00027 0.00077 0.00683 0.00753 0.53353 D28 0.97441 -0.00038 -0.00571 -0.01760 -0.02338 0.95103 D29 3.11541 -0.00037 -0.00291 -0.01675 -0.01972 3.09569 D30 -3.10580 0.00024 -0.00039 -0.02084 -0.02120 -3.12700 D31 1.11311 0.00047 -0.00431 -0.02209 -0.02644 1.08667 D32 -0.94131 -0.00051 -0.00784 -0.01799 -0.02585 -0.96716 D33 -3.08527 -0.00022 -0.00811 -0.01494 -0.02306 -3.10833 D34 -3.08437 -0.00038 -0.00541 -0.01940 -0.02480 -3.10917 D35 1.05485 -0.00009 -0.00568 -0.01635 -0.02201 1.03284 D36 1.59840 -0.00023 0.00778 0.00017 0.00793 1.60632 D37 1.61208 0.00015 0.01052 0.00681 0.01736 1.62943 D38 -0.26339 -0.00004 0.00492 0.00412 0.00906 -0.25433 D39 -2.93673 0.00129 0.00349 0.00421 0.00768 -2.92905 D40 -1.26056 -0.00026 0.00338 0.00285 0.00625 -1.25431 D41 -1.24688 0.00013 0.00612 0.00950 0.01568 -1.23120 D42 -3.12234 -0.00006 0.00052 0.00680 0.00738 -3.11496 D43 0.48750 0.00127 -0.00092 0.00690 0.00600 0.49350 D44 0.05631 0.00036 0.00712 0.01890 0.02610 0.08241 D45 0.46091 0.00042 0.00417 0.01633 0.02055 0.48146 D46 -1.68599 -0.00113 0.00951 -0.00021 0.00936 -1.67663 D47 1.91979 -0.00030 0.00991 0.00725 0.01718 1.93697 D48 -1.61347 0.00057 -0.00192 0.01630 0.01441 -1.59906 D49 -1.20887 0.00063 -0.00487 0.01372 0.00886 -1.20001 D50 2.92742 -0.00092 0.00047 -0.00281 -0.00233 2.92509 D51 0.25001 -0.00009 0.00087 0.00464 0.00549 0.25551 D52 1.24562 0.00059 0.00242 0.01358 0.01600 1.26161 D53 1.65021 0.00065 -0.00052 0.01101 0.01045 1.66066 D54 -0.49669 -0.00090 0.00482 -0.00553 -0.00074 -0.49743 D55 3.10910 -0.00007 0.00522 0.00193 0.00708 3.11618 D56 0.82258 0.00037 0.00053 -0.00243 -0.00194 0.82064 D57 0.52604 0.00056 0.00152 0.00544 0.00703 0.53307 D58 -1.33584 -0.00068 0.00038 -0.00388 -0.00340 -1.33924 D59 2.25149 0.00050 -0.00120 -0.00349 -0.00466 2.24683 D60 -0.54043 -0.00034 0.00256 0.01382 0.01666 -0.52377 D61 1.33730 -0.00011 -0.00279 0.00996 0.00715 1.34445 D62 -2.24669 -0.00082 -0.00290 0.00252 -0.00037 -2.24706 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.048862 0.001800 NO RMS Displacement 0.012449 0.001200 NO Predicted change in Energy=-6.219589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034988 0.662686 0.678692 2 1 0 0.067977 1.733109 0.572802 3 6 0 -1.192350 0.037660 0.576875 4 1 0 -2.096458 0.616606 0.624932 5 1 0 -1.295075 -0.988756 0.872099 6 6 0 1.223259 -0.036182 0.588149 7 1 0 1.259573 -1.067735 0.879564 8 1 0 2.159957 0.486292 0.648252 9 6 0 -0.005290 -1.125813 -1.663667 10 1 0 -0.030930 -2.195788 -1.551559 11 6 0 -1.196390 -0.433537 -1.572054 12 1 0 -2.130976 -0.960196 -1.628783 13 1 0 -1.235965 0.596350 -1.870774 14 6 0 1.217613 -0.490460 -1.564429 15 1 0 1.307468 0.535183 -1.866435 16 1 0 2.125516 -1.062181 -1.616698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076153 0.000000 3 C 1.381080 2.112578 0.000000 4 H 2.132622 2.435996 1.074662 0.000000 5 H 2.129257 3.058764 1.072959 1.811213 0.000000 6 C 1.381521 2.113126 2.416763 3.383490 2.707403 7 H 2.129392 3.059203 2.706555 3.763613 2.555879 8 H 2.132495 2.436519 3.382946 4.258473 3.763392 9 C 2.947371 3.630509 2.789769 3.556219 2.848234 10 H 3.626187 4.467541 3.296577 4.112551 2.988160 11 C 2.789956 3.300513 2.199986 2.596087 2.508364 12 H 3.556626 4.115369 2.596472 2.750768 2.637036 13 H 2.849473 2.993919 2.510981 2.639964 3.168503 14 C 2.785667 3.291455 3.266805 4.123344 3.535332 15 H 2.848357 2.986845 3.530776 4.219035 4.073719 16 H 3.551660 4.103781 4.126699 5.066389 4.230832 6 7 8 9 10 6 C 0.000000 7 H 1.072540 0.000000 8 H 1.074242 1.810855 0.000000 9 C 2.786988 2.840999 3.554173 0.000000 10 H 3.288653 2.974602 4.102769 1.076138 0.000000 11 C 3.267884 3.527661 4.128064 1.380709 2.112876 12 H 4.125467 4.218909 5.068464 2.132413 2.437795 13 H 3.534710 4.069551 4.229644 2.126804 3.057784 14 C 2.199998 2.511595 2.595769 1.381671 2.113568 15 H 2.521613 3.179961 2.655707 2.126818 3.057558 16 H 2.593856 2.642198 2.743894 2.132274 2.437123 11 12 13 14 15 11 C 0.000000 12 H 1.074262 0.000000 13 H 1.073064 1.811750 0.000000 14 C 2.414686 3.381988 2.700934 0.000000 15 H 2.700811 3.757064 2.544172 1.072951 0.000000 16 H 3.381161 4.257731 3.756971 1.074191 1.811945 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 -1.442113 0.000367 0.303268 2 1 0 -1.806934 -0.002595 1.315692 3 6 0 -1.069707 1.210120 -0.249173 4 1 0 -1.353240 2.129840 0.228973 5 1 0 -0.894070 1.283528 -1.305110 6 6 0 -1.071410 -1.206628 -0.257397 7 1 0 -0.891465 -1.272338 -1.312690 8 1 0 -1.359275 -2.128598 0.212816 9 6 0 1.441849 -0.003057 -0.304801 10 1 0 1.800794 -0.007445 -1.319302 11 6 0 1.073042 1.206580 0.249381 12 1 0 1.359638 2.126314 -0.226004 13 1 0 0.900440 1.275522 1.306226 14 6 0 1.067376 -1.208085 0.257953 15 1 0 0.898319 -1.268630 1.315771 16 1 0 1.351570 -2.131386 -0.211763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5630370 3.6616164 2.3292057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7080773914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615169687 A.U. after 14 cycles Convg = 0.3647D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147938 0.000186089 -0.000361823 2 1 0.000061779 -0.000100732 0.000014073 3 6 -0.000330522 -0.002678574 -0.010873812 4 1 0.000282306 -0.000155831 0.000176911 5 1 0.000088130 0.000083617 0.000128005 6 6 -0.000036668 -0.001945308 -0.011857946 7 1 -0.000067104 -0.000205740 0.000194711 8 1 -0.000004231 -0.000011796 0.000204502 9 6 0.000211794 -0.000386952 0.001083492 10 1 0.000011169 0.000050792 -0.000153269 11 6 -0.000176637 0.002956265 0.010392788 12 1 0.000006217 0.000078684 -0.000058547 13 1 -0.000241636 -0.000073797 0.000029686 14 6 -0.000110094 0.001926646 0.010734520 15 1 0.000342845 0.000159772 0.000539832 16 1 0.000110590 0.000116865 -0.000193122 ------------------------------------------------------------------- Cartesian Forces: Max 0.011857946 RMS 0.003253577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005238742 RMS 0.000886549 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 6 7 8 9 DE= -3.70D-05 DEPred=-6.22D-05 R= 5.95D-01 SS= 1.41D+00 RLast= 1.36D-01 DXNew= 2.4000D+00 4.0712D-01 Trust test= 5.95D-01 RLast= 1.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00393 0.00616 0.00957 0.01083 0.01153 Eigenvalues --- 0.01291 0.01496 0.01558 0.01655 0.01729 Eigenvalues --- 0.01864 0.02102 0.02281 0.02384 0.02836 Eigenvalues --- 0.03960 0.04938 0.05071 0.06374 0.06845 Eigenvalues --- 0.07717 0.08311 0.09267 0.10359 0.11068 Eigenvalues --- 0.11425 0.25148 0.26620 0.29239 0.30497 Eigenvalues --- 0.32517 0.36981 0.38255 0.38999 0.40002 Eigenvalues --- 0.40271 0.40283 0.40565 0.42311 0.47423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-8.02404857D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64284 0.26086 0.06860 0.02770 Iteration 1 RMS(Cart)= 0.00443859 RMS(Int)= 0.00002091 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00001276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001276 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03364 -0.00010 -0.00011 -0.00012 -0.00023 2.03341 R2 2.60986 0.00045 0.00071 -0.00089 -0.00019 2.60967 R3 2.61070 0.00059 -0.00027 -0.00017 -0.00045 2.61024 R4 5.38472 -0.00151 -0.01299 0.00486 -0.00810 5.37663 R5 5.38261 -0.00122 -0.00512 0.00030 -0.00481 5.37780 R6 2.03082 0.00063 -0.00058 -0.00044 -0.00103 2.02979 R7 2.02760 0.00028 -0.00008 -0.00021 -0.00031 2.02729 R8 4.15737 -0.00385 0.00000 0.00000 0.00000 4.15737 R9 4.74507 -0.00131 -0.00235 0.00881 0.00645 4.75151 R10 4.90589 -0.00193 -0.00104 0.00311 0.00207 4.90796 R11 5.38238 -0.00135 0.00642 -0.01234 -0.00591 5.37648 R12 4.74012 -0.00154 0.01209 -0.00280 0.00930 4.74942 R13 2.02681 0.00077 0.00014 0.00058 0.00072 2.02752 R14 2.03002 0.00000 0.00012 -0.00012 0.00000 2.03002 R15 4.15739 -0.00524 0.00000 0.00000 0.00000 4.15740 R16 4.76516 -0.00238 -0.01274 -0.00421 -0.01696 4.74819 R17 4.74623 -0.00230 0.00288 -0.00385 -0.00096 4.74527 R18 2.03361 -0.00007 -0.00014 -0.00002 -0.00017 2.03344 R19 2.60916 0.00077 0.00196 -0.00043 0.00153 2.61069 R20 2.61098 0.00021 0.00012 -0.00131 -0.00120 2.60978 R21 2.03006 -0.00004 0.00005 -0.00010 -0.00005 2.03001 R22 2.02780 0.00043 0.00034 -0.00005 0.00030 2.02810 R23 2.02758 0.00079 0.00048 -0.00077 -0.00029 2.02729 R24 2.02993 0.00004 0.00018 -0.00005 0.00013 2.03006 A1 2.06025 0.00010 0.00031 0.00055 0.00085 2.06109 A2 2.06049 0.00014 -0.00031 0.00069 0.00038 2.06087 A3 1.51957 -0.00016 -0.00631 0.00208 -0.00423 1.51533 A4 1.51367 -0.00030 -0.00128 0.00370 0.00240 1.51608 A5 2.13011 -0.00029 -0.00023 -0.00050 -0.00071 2.12939 A6 1.88691 0.00070 0.00378 0.00057 0.00436 1.89128 A7 1.88938 -0.00002 0.00245 -0.00144 0.00103 1.89041 A8 0.92574 0.00078 0.00372 -0.00042 0.00328 0.92902 A9 2.09502 -0.00056 -0.00048 -0.00031 -0.00079 2.09423 A10 2.09178 -0.00016 0.00000 -0.00103 -0.00102 2.09076 A11 1.74221 -0.00034 -0.00299 -0.00050 -0.00346 1.73875 A12 2.00700 0.00013 -0.00096 0.00138 0.00042 2.00742 A13 1.47978 0.00027 0.00070 0.00343 0.00412 1.48390 A14 2.07076 0.00118 0.00744 -0.00227 0.00516 2.07592 A15 1.32608 -0.00092 -0.00314 0.00295 -0.00018 1.32590 A16 2.09191 -0.00068 -0.00025 -0.00124 -0.00150 2.09042 A17 2.09473 -0.00014 -0.00063 0.00129 0.00066 2.09539 A18 1.73795 0.00044 0.00059 0.00092 0.00154 1.73949 A19 2.00761 0.00025 -0.00010 -0.00040 -0.00048 2.00713 A20 2.07291 0.00155 0.00272 -0.00207 0.00067 2.07358 A21 1.72886 -0.00029 0.00000 0.00203 0.00203 1.73089 A22 1.48583 -0.00053 -0.00366 0.00155 -0.00212 1.48372 A23 1.51507 -0.00027 0.00034 -0.00071 -0.00037 1.51470 A24 1.89097 0.00052 -0.00188 0.00248 0.00062 1.89159 A25 2.06128 0.00012 -0.00017 0.00037 0.00021 2.06149 A26 2.06101 -0.00022 -0.00022 0.00039 0.00017 2.06118 A27 2.12729 0.00010 0.00067 0.00063 0.00130 2.12860 A28 1.74225 -0.00009 -0.00079 -0.00261 -0.00337 1.73888 A29 1.72965 -0.00025 0.00182 -0.00094 0.00089 1.73053 A30 0.72469 0.00048 -0.00111 0.00013 -0.00097 0.72371 A31 2.16284 0.00016 -0.00070 -0.00306 -0.00372 2.15912 A32 1.51214 -0.00017 0.00003 -0.00118 -0.00115 1.51099 A33 1.40460 0.00061 -0.00006 0.00594 0.00586 1.41045 A34 1.47938 -0.00038 0.00437 0.00003 0.00439 1.48377 A35 2.07401 0.00127 -0.00261 0.00552 0.00292 2.07693 A36 2.09578 0.00000 -0.00055 -0.00028 -0.00084 2.09493 A37 2.08813 0.00012 0.00186 -0.00053 0.00133 2.08946 A38 2.00837 -0.00046 -0.00114 0.00028 -0.00085 2.00752 A39 1.32516 -0.00121 0.00317 -0.00302 0.00016 1.32532 A40 1.73909 -0.00041 0.00183 -0.00205 -0.00018 1.73891 A41 1.72677 -0.00009 0.00269 0.00094 0.00364 1.73041 A42 1.54978 -0.00080 0.00450 -0.00217 0.00235 1.55213 A43 2.08542 0.00151 -0.00810 -0.00164 -0.00973 2.07569 A44 1.48158 -0.00010 0.00071 0.00081 0.00150 1.48308 A45 2.08688 0.00016 0.00202 0.00199 0.00400 2.09088 A46 2.09421 -0.00001 -0.00010 0.00095 0.00086 2.09506 A47 2.00897 -0.00042 -0.00077 -0.00146 -0.00224 2.00673 A48 1.32211 -0.00113 0.00284 0.00079 0.00366 1.32577 D1 -0.24643 -0.00050 -0.00422 0.00039 -0.00383 -0.25026 D2 -2.92451 0.00091 -0.00053 -0.00005 -0.00059 -2.92510 D3 1.61311 -0.00004 -0.00684 0.00234 -0.00450 1.60861 D4 -3.11215 -0.00032 -0.00322 -0.00281 -0.00605 -3.11820 D5 0.49296 0.00109 0.00046 -0.00325 -0.00281 0.49015 D6 -1.25260 0.00014 -0.00585 -0.00086 -0.00672 -1.25932 D7 -1.92360 -0.00057 -0.00496 -0.00458 -0.00954 -1.93314 D8 1.68150 0.00084 -0.00127 -0.00502 -0.00630 1.67520 D9 -0.06406 -0.00011 -0.00758 -0.00263 -0.01021 -0.07427 D10 2.92952 -0.00089 -0.00102 -0.00147 -0.00249 2.92703 D11 0.25017 0.00047 0.00135 -0.00051 0.00084 0.25101 D12 -1.60636 0.00058 0.00118 -0.00401 -0.00284 -1.60919 D13 -0.48799 -0.00107 -0.00192 0.00171 -0.00020 -0.48819 D14 3.11585 0.00028 0.00045 0.00268 0.00313 3.11898 D15 1.25932 0.00039 0.00028 -0.00082 -0.00055 1.25878 D16 -1.66793 -0.00103 -0.00730 0.00047 -0.00683 -1.67475 D17 1.93591 0.00032 -0.00493 0.00143 -0.00349 1.93242 D18 0.07938 0.00043 -0.00511 -0.00207 -0.00717 0.07221 D19 -3.11893 0.00005 -0.00057 0.00502 0.00447 -3.11446 D20 1.09392 -0.00005 0.00168 0.00374 0.00541 1.09933 D21 1.62643 0.00033 -0.00353 0.00193 -0.00161 1.62482 D22 3.10560 -0.00026 0.00963 0.00165 0.01126 3.11685 D23 -1.10983 -0.00018 0.00992 0.00356 0.01349 -1.09635 D24 -1.62796 -0.00026 0.00256 0.00149 0.00404 -1.62392 D25 -1.33765 0.00022 -0.00166 0.00168 0.00001 -1.33763 D26 2.24516 0.00174 0.00174 0.00165 0.00339 2.24855 D27 0.53353 0.00066 -0.00265 -0.00229 -0.00494 0.52859 D28 0.95103 0.00000 0.00659 0.00289 0.00950 0.96053 D29 3.09569 -0.00011 0.00634 0.00151 0.00786 3.10355 D30 -3.12700 0.00019 0.00773 0.00245 0.01018 -3.11682 D31 1.08667 0.00046 0.00805 0.00199 0.01006 1.09673 D32 -0.96716 -0.00033 0.00670 0.00162 0.00830 -0.95886 D33 -3.10833 -0.00018 0.00540 0.00093 0.00634 -3.10199 D34 -3.10917 -0.00023 0.00718 -0.00064 0.00652 -3.10265 D35 1.03284 -0.00007 0.00588 -0.00132 0.00456 1.03741 D36 1.60632 -0.00040 0.00019 0.00058 0.00078 1.60710 D37 1.62943 -0.00015 -0.00231 -0.00098 -0.00328 1.62615 D38 -0.25433 -0.00004 -0.00131 0.00353 0.00221 -0.25212 D39 -2.92905 0.00090 -0.00145 0.00475 0.00330 -2.92575 D40 -1.25431 -0.00036 -0.00103 -0.00516 -0.00620 -1.26051 D41 -1.23120 -0.00011 -0.00354 -0.00672 -0.01026 -1.24146 D42 -3.11496 0.00001 -0.00254 -0.00222 -0.00477 -3.11973 D43 0.49350 0.00094 -0.00267 -0.00100 -0.00368 0.48982 D44 0.08241 0.00019 -0.00702 -0.00200 -0.00904 0.07337 D45 0.48146 0.00040 -0.00605 -0.00147 -0.00751 0.47395 D46 -1.67663 -0.00094 -0.00002 0.00126 0.00123 -1.67540 D47 1.93697 -0.00018 -0.00259 -0.00188 -0.00447 1.93250 D48 -1.59906 0.00029 -0.00628 -0.00273 -0.00901 -1.60807 D49 -1.20001 0.00051 -0.00531 -0.00219 -0.00748 -1.20749 D50 2.92509 -0.00083 0.00072 0.00053 0.00125 2.92634 D51 0.25551 -0.00008 -0.00184 -0.00260 -0.00444 0.25106 D52 1.26161 0.00031 -0.00505 0.00301 -0.00203 1.25959 D53 1.66066 0.00052 -0.00407 0.00355 -0.00050 1.66017 D54 -0.49743 -0.00082 0.00196 0.00627 0.00824 -0.48919 D55 3.11618 -0.00006 -0.00061 0.00314 0.00254 3.11872 D56 0.82064 0.00047 0.00094 -0.00090 0.00004 0.82068 D57 0.53307 0.00076 -0.00217 -0.00261 -0.00481 0.52826 D58 -1.33924 -0.00009 0.00143 -0.00064 0.00077 -1.33847 D59 2.24683 0.00069 0.00121 0.00065 0.00185 2.24868 D60 -0.52377 -0.00028 -0.00500 -0.00093 -0.00595 -0.52972 D61 1.34445 -0.00011 -0.00349 -0.00366 -0.00715 1.33730 D62 -2.24706 -0.00073 -0.00092 -0.00010 -0.00102 -2.24808 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.015610 0.001800 NO RMS Displacement 0.004439 0.001200 NO Predicted change in Energy=-1.538115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032851 0.663375 0.676151 2 1 0 0.062011 1.733662 0.568990 3 6 0 -1.192001 0.033137 0.577957 4 1 0 -2.097567 0.608345 0.630995 5 1 0 -1.288549 -0.993356 0.874399 6 6 0 1.223102 -0.031714 0.586191 7 1 0 1.261745 -1.062465 0.881516 8 1 0 2.158504 0.493092 0.646116 9 6 0 -0.006742 -1.125524 -1.662163 10 1 0 -0.036378 -2.195684 -1.553710 11 6 0 -1.196443 -0.428930 -1.572953 12 1 0 -2.132173 -0.953107 -1.633180 13 1 0 -1.233301 0.601410 -1.871027 14 6 0 1.218337 -0.495541 -1.564353 15 1 0 1.315179 0.530891 -1.860917 16 1 0 2.124344 -1.070352 -1.617048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076034 0.000000 3 C 1.380979 2.112916 0.000000 4 H 2.131607 2.435972 1.074117 0.000000 5 H 2.128417 3.058417 1.072794 1.810857 0.000000 6 C 1.381281 2.113050 2.415988 3.382089 2.704849 7 H 2.128586 3.058653 2.704322 3.760232 2.551239 8 H 2.132674 2.437261 3.382616 4.257658 3.760827 9 C 2.944391 3.627357 2.786660 3.554775 2.845108 10 H 3.626471 4.467135 3.293496 4.109016 2.984834 11 C 2.786174 3.293696 2.199987 2.597181 2.513283 12 H 3.554343 4.108860 2.597254 2.750603 2.645992 13 H 2.845188 2.985551 2.514391 2.647095 3.175483 14 C 2.787170 3.295085 3.267831 4.127146 3.532677 15 H 2.845809 2.986893 3.532961 4.226399 4.072429 16 H 3.555125 4.110289 4.127212 5.069147 4.226236 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.810897 0.000000 9 C 2.786402 2.843121 3.554767 0.000000 10 H 3.293666 2.983225 4.109290 1.076050 0.000000 11 C 3.267091 3.531072 4.126750 1.381517 2.113657 12 H 4.127038 4.225439 5.069181 2.132610 2.437760 13 H 3.531669 4.070654 4.225173 2.128467 3.058930 14 C 2.199999 2.511087 2.597592 1.381038 2.113034 15 H 2.512636 3.172156 2.645343 2.128542 3.058643 16 H 2.597166 2.643286 2.750898 2.132278 2.437028 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 H 1.073222 1.811371 0.000000 14 C 2.415714 3.382311 2.703309 0.000000 15 H 2.704149 3.760100 2.549475 1.072796 0.000000 16 H 3.382454 4.258162 3.759398 1.074260 1.810580 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 1.440408 0.002085 0.304461 2 1 0 1.804201 0.002391 1.317132 3 6 0 1.072537 -1.206179 -0.253995 4 1 0 1.361786 -2.126341 0.218619 5 1 0 0.898005 -1.274017 -1.310320 6 6 0 1.068161 1.209805 -0.253020 7 1 0 0.891691 1.277214 -1.309179 8 1 0 1.354211 2.131311 0.219200 9 6 0 -1.440194 -0.002416 -0.305087 10 1 0 -1.802768 -0.003193 -1.318213 11 6 0 -1.067973 -1.209629 0.254089 12 1 0 -1.354026 -2.131481 -0.217443 13 1 0 -0.894149 -1.275258 1.311106 14 6 0 -1.072777 1.206081 0.253309 15 1 0 -0.898380 1.274214 1.309640 16 1 0 -1.361544 2.126675 -0.219082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621741 3.6640302 2.3302281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7290669816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615184703 A.U. after 15 cycles Convg = 0.4804D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465956 0.000234251 -0.000009435 2 1 -0.000009166 -0.000019808 -0.000011929 3 6 -0.000228056 -0.002398934 -0.011197112 4 1 -0.000134147 -0.000004380 0.000043159 5 1 -0.000006305 -0.000093181 -0.000034556 6 6 -0.000086199 -0.002496674 -0.010978859 7 1 0.000004226 0.000029738 0.000073628 8 1 -0.000012735 0.000023839 0.000012031 9 6 -0.000231993 -0.000030730 0.000029331 10 1 -0.000029893 0.000045391 -0.000003152 11 6 0.000170224 0.002420974 0.010947570 12 1 -0.000020948 0.000023645 -0.000011243 13 1 -0.000066465 -0.000188184 0.000165648 14 6 0.000238043 0.002379964 0.010990817 15 1 -0.000048697 0.000092561 -0.000014153 16 1 -0.000003844 -0.000018473 -0.000001744 ------------------------------------------------------------------- Cartesian Forces: Max 0.011197112 RMS 0.003261725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005056539 RMS 0.000869051 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 6 7 8 9 10 DE= -1.50D-05 DEPred=-1.54D-05 R= 9.76D-01 SS= 1.41D+00 RLast= 5.55D-02 DXNew= 2.4000D+00 1.6653D-01 Trust test= 9.76D-01 RLast= 5.55D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00418 0.00658 0.00935 0.01122 0.01198 Eigenvalues --- 0.01289 0.01431 0.01559 0.01679 0.01735 Eigenvalues --- 0.01863 0.02065 0.02200 0.02385 0.02813 Eigenvalues --- 0.03944 0.04948 0.05073 0.06402 0.06937 Eigenvalues --- 0.07733 0.08352 0.09363 0.10385 0.11109 Eigenvalues --- 0.11433 0.25214 0.26758 0.29287 0.30466 Eigenvalues --- 0.32636 0.37114 0.38294 0.38977 0.40007 Eigenvalues --- 0.40271 0.40288 0.40568 0.42330 0.48320 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.83871023D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80949 0.10424 0.04798 0.02422 0.01406 Iteration 1 RMS(Cart)= 0.00091450 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03341 -0.00002 0.00001 -0.00012 -0.00011 2.03330 R2 2.60967 0.00077 0.00001 0.00111 0.00112 2.61079 R3 2.61024 0.00063 0.00007 -0.00007 0.00000 2.61025 R4 5.37663 -0.00148 -0.00270 -0.00005 -0.00274 5.37389 R5 5.37780 -0.00126 -0.00153 -0.00088 -0.00241 5.37539 R6 2.02979 0.00094 0.00003 0.00031 0.00034 2.03012 R7 2.02729 0.00044 0.00002 0.00025 0.00027 2.02755 R8 4.15737 -0.00389 0.00000 0.00000 0.00000 4.15737 R9 4.75151 -0.00147 -0.00244 -0.00347 -0.00591 4.74560 R10 4.90796 -0.00186 -0.00073 0.00143 0.00070 4.90866 R11 5.37648 -0.00137 0.00298 -0.00421 -0.00122 5.37525 R12 4.74942 -0.00167 0.00108 -0.00213 -0.00105 4.74836 R13 2.02752 0.00050 -0.00012 0.00015 0.00003 2.02755 R14 2.03002 0.00000 0.00003 -0.00003 0.00000 2.03002 R15 4.15740 -0.00506 0.00000 0.00000 0.00000 4.15740 R16 4.74819 -0.00208 -0.00019 0.00089 0.00070 4.74890 R17 4.74527 -0.00225 0.00173 0.00215 0.00389 4.74915 R18 2.03344 -0.00004 -0.00002 -0.00009 -0.00011 2.03333 R19 2.61069 0.00029 0.00004 -0.00046 -0.00042 2.61027 R20 2.60978 0.00030 0.00030 0.00025 0.00055 2.61033 R21 2.03001 0.00001 0.00001 0.00004 0.00006 2.03007 R22 2.02810 0.00041 0.00001 -0.00093 -0.00093 2.02717 R23 2.02729 0.00065 0.00019 0.00011 0.00029 2.02758 R24 2.03006 0.00001 0.00001 -0.00004 -0.00003 2.03003 A1 2.06109 0.00003 -0.00013 0.00030 0.00017 2.06126 A2 2.06087 0.00024 -0.00015 0.00074 0.00060 2.06147 A3 1.51533 -0.00015 -0.00089 0.00101 0.00012 1.51546 A4 1.51608 -0.00030 -0.00110 0.00037 -0.00074 1.51534 A5 2.12939 -0.00034 0.00016 -0.00090 -0.00074 2.12865 A6 1.89128 0.00052 0.00029 -0.00044 -0.00014 1.89114 A7 1.89041 -0.00007 0.00057 0.00073 0.00130 1.89172 A8 0.92902 0.00062 0.00026 0.00081 0.00107 0.93008 A9 2.09423 -0.00045 0.00007 0.00087 0.00095 2.09518 A10 2.09076 -0.00013 0.00017 -0.00060 -0.00043 2.09033 A11 1.73875 -0.00030 -0.00022 0.00049 0.00028 1.73903 A12 2.00742 0.00002 -0.00022 -0.00030 -0.00052 2.00690 A13 1.48390 0.00028 -0.00068 0.00041 -0.00027 1.48363 A14 2.07592 0.00110 0.00085 -0.00114 -0.00029 2.07563 A15 1.32590 -0.00096 -0.00073 0.00103 0.00030 1.32620 A16 2.09042 -0.00055 0.00020 -0.00057 -0.00037 2.09005 A17 2.09539 -0.00016 -0.00030 0.00003 -0.00027 2.09511 A18 1.73949 0.00034 -0.00041 -0.00022 -0.00062 1.73887 A19 2.00713 0.00020 0.00006 -0.00013 -0.00007 2.00706 A20 2.07358 0.00151 0.00108 0.00120 0.00229 2.07586 A21 1.73089 -0.00034 -0.00047 0.00057 0.00010 1.73099 A22 1.48372 -0.00050 -0.00049 0.00112 0.00063 1.48434 A23 1.51470 -0.00032 0.00069 0.00042 0.00110 1.51581 A24 1.89159 0.00051 -0.00070 0.00052 -0.00017 1.89142 A25 2.06149 0.00005 0.00001 -0.00036 -0.00034 2.06115 A26 2.06118 -0.00020 0.00005 0.00010 0.00015 2.06133 A27 2.12860 0.00012 -0.00022 0.00072 0.00051 2.12911 A28 1.73888 0.00004 0.00062 -0.00074 -0.00011 1.73877 A29 1.73053 -0.00026 0.00032 0.00037 0.00069 1.73122 A30 0.72371 0.00054 -0.00006 0.00005 0.00000 0.72371 A31 2.15912 0.00036 0.00071 -0.00085 -0.00012 2.15900 A32 1.51099 -0.00024 0.00026 0.00021 0.00046 1.51145 A33 1.41045 0.00056 -0.00145 -0.00171 -0.00317 1.40728 A34 1.48377 -0.00043 0.00030 0.00021 0.00051 1.48428 A35 2.07693 0.00125 -0.00153 -0.00145 -0.00298 2.07395 A36 2.09493 0.00001 0.00014 -0.00005 0.00010 2.09503 A37 2.08946 0.00000 0.00005 0.00175 0.00179 2.09125 A38 2.00752 -0.00037 -0.00003 -0.00077 -0.00080 2.00672 A39 1.32532 -0.00110 0.00103 0.00093 0.00196 1.32728 A40 1.73891 -0.00033 0.00051 -0.00069 -0.00017 1.73874 A41 1.73041 -0.00016 0.00017 0.00046 0.00064 1.73105 A42 1.55213 -0.00067 0.00063 -0.00111 -0.00047 1.55165 A43 2.07569 0.00155 -0.00038 0.00037 -0.00001 2.07567 A44 1.48308 -0.00018 0.00027 0.00111 0.00139 1.48447 A45 2.09088 0.00001 -0.00035 -0.00026 -0.00061 2.09027 A46 2.09506 -0.00009 -0.00014 0.00018 0.00005 2.09511 A47 2.00673 -0.00023 0.00023 -0.00001 0.00022 2.00695 A48 1.32577 -0.00112 0.00030 0.00016 0.00047 1.32623 D1 -0.25026 -0.00051 -0.00021 -0.00089 -0.00110 -0.25136 D2 -2.92510 0.00084 -0.00022 -0.00073 -0.00095 -2.92605 D3 1.60861 -0.00003 -0.00085 0.00063 -0.00022 1.60840 D4 -3.11820 -0.00026 0.00031 -0.00162 -0.00131 -3.11951 D5 0.49015 0.00109 0.00029 -0.00146 -0.00117 0.48898 D6 -1.25932 0.00022 -0.00034 -0.00009 -0.00043 -1.25975 D7 -1.93314 -0.00046 0.00100 -0.00120 -0.00019 -1.93334 D8 1.67520 0.00089 0.00099 -0.00104 -0.00005 1.67516 D9 -0.07427 0.00001 0.00036 0.00033 0.00069 -0.07358 D10 2.92703 -0.00082 0.00010 -0.00120 -0.00110 2.92593 D11 0.25101 0.00038 0.00017 0.00046 0.00063 0.25164 D12 -1.60919 0.00063 0.00110 -0.00009 0.00101 -1.60818 D13 -0.48819 -0.00110 -0.00041 -0.00054 -0.00095 -0.48914 D14 3.11898 0.00010 -0.00034 0.00112 0.00078 3.11976 D15 1.25878 0.00035 0.00059 0.00057 0.00116 1.25994 D16 -1.67475 -0.00094 -0.00071 0.00073 0.00003 -1.67472 D17 1.93242 0.00026 -0.00063 0.00238 0.00176 1.93418 D18 0.07221 0.00051 0.00030 0.00183 0.00214 0.07435 D19 -3.11446 0.00012 -0.00113 -0.00206 -0.00319 -3.11764 D20 1.09933 -0.00007 -0.00072 -0.00329 -0.00401 1.09532 D21 1.62482 0.00041 -0.00040 -0.00174 -0.00213 1.62269 D22 3.11685 -0.00034 0.00014 -0.00078 -0.00065 3.11621 D23 -1.09635 -0.00035 -0.00036 -0.00038 -0.00074 -1.09709 D24 -1.62392 -0.00032 -0.00016 0.00019 0.00002 -1.62389 D25 -1.33763 0.00015 -0.00024 0.00049 0.00025 -1.33738 D26 2.24855 0.00156 -0.00033 0.00034 0.00001 2.24856 D27 0.52859 0.00058 0.00020 0.00064 0.00084 0.52943 D28 0.96053 -0.00009 -0.00036 -0.00056 -0.00091 0.95962 D29 3.10355 -0.00014 0.00008 -0.00071 -0.00063 3.10292 D30 -3.11682 0.00014 0.00009 0.00056 0.00065 -3.11617 D31 1.09673 0.00040 -0.00012 0.00025 0.00013 1.09687 D32 -0.95886 -0.00041 -0.00023 -0.00112 -0.00136 -0.96022 D33 -3.10199 -0.00016 -0.00031 -0.00124 -0.00155 -3.10354 D34 -3.10265 -0.00023 0.00035 -0.00126 -0.00091 -3.10356 D35 1.03741 0.00001 0.00027 -0.00138 -0.00111 1.03630 D36 1.60710 -0.00039 0.00048 0.00155 0.00202 1.60912 D37 1.62615 -0.00015 0.00073 0.00117 0.00189 1.62804 D38 -0.25212 -0.00011 -0.00037 0.00160 0.00123 -0.25089 D39 -2.92575 0.00087 -0.00076 -0.00044 -0.00120 -2.92696 D40 -1.26051 -0.00024 0.00111 -0.00043 0.00069 -1.25982 D41 -1.24146 -0.00001 0.00136 -0.00081 0.00055 -1.24090 D42 -3.11973 0.00003 0.00027 -0.00037 -0.00010 -3.11983 D43 0.48982 0.00101 -0.00012 -0.00242 -0.00254 0.48729 D44 0.07337 0.00021 0.00027 0.00024 0.00051 0.07389 D45 0.47395 0.00037 0.00008 -0.00022 -0.00013 0.47382 D46 -1.67540 -0.00105 0.00024 0.00017 0.00041 -1.67499 D47 1.93250 -0.00023 0.00078 0.00041 0.00119 1.93369 D48 -1.60807 0.00039 -0.00018 -0.00059 -0.00077 -1.60884 D49 -1.20749 0.00055 -0.00037 -0.00106 -0.00142 -1.20891 D50 2.92634 -0.00087 -0.00021 -0.00066 -0.00088 2.92547 D51 0.25106 -0.00005 0.00033 -0.00043 -0.00010 0.25097 D52 1.25959 0.00028 -0.00082 0.00131 0.00049 1.26007 D53 1.66017 0.00044 -0.00101 0.00085 -0.00016 1.66001 D54 -0.48919 -0.00098 -0.00085 0.00124 0.00039 -0.48880 D55 3.11872 -0.00016 -0.00031 0.00148 0.00117 3.11988 D56 0.82068 0.00060 0.00029 0.00035 0.00063 0.82131 D57 0.52826 0.00079 0.00036 0.00093 0.00128 0.52953 D58 -1.33847 -0.00014 0.00027 0.00200 0.00227 -1.33620 D59 2.24868 0.00069 -0.00014 -0.00009 -0.00023 2.24845 D60 -0.52972 -0.00022 0.00009 0.00111 0.00119 -0.52853 D61 1.33730 0.00005 0.00041 -0.00033 0.00008 1.33738 D62 -2.24808 -0.00070 -0.00019 -0.00050 -0.00070 -2.24878 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004566 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-1.460251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033644 0.664071 0.675535 2 1 0 0.063283 1.734216 0.567675 3 6 0 -1.191865 0.033808 0.577389 4 1 0 -2.098014 0.608406 0.630687 5 1 0 -1.288125 -0.992859 0.873835 6 6 0 1.223226 -0.032286 0.586510 7 1 0 1.260582 -1.062574 0.883664 8 1 0 2.158994 0.491803 0.646984 9 6 0 -0.006661 -1.125400 -1.662154 10 1 0 -0.036230 -2.195617 -1.554828 11 6 0 -1.196588 -0.429593 -1.573234 12 1 0 -2.132083 -0.954228 -1.633674 13 1 0 -1.235290 0.600944 -1.868611 14 6 0 1.218618 -0.495188 -1.564233 15 1 0 1.314719 0.531494 -1.860732 16 1 0 2.124706 -1.069759 -1.617851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075976 0.000000 3 C 1.381571 2.113500 0.000000 4 H 2.132856 2.437750 1.074294 0.000000 5 H 2.128805 3.058917 1.072935 1.810825 0.000000 6 C 1.381283 2.113374 2.416013 3.382761 2.704097 7 H 2.128379 3.058661 2.703767 3.759832 2.549680 8 H 2.132511 2.437598 3.382730 4.258635 3.760095 9 C 2.944252 3.626904 2.786399 3.554849 2.844460 10 H 3.627288 4.467495 3.294264 4.109741 2.985343 11 C 2.786850 3.294365 2.199987 2.597552 2.512726 12 H 3.555518 4.110146 2.597888 2.751420 2.646008 13 H 2.843740 2.984307 2.511263 2.644018 3.172382 14 C 2.786504 3.293946 3.267539 4.127425 3.532084 15 H 2.844535 2.984928 3.532009 4.226089 4.071401 16 H 3.555042 4.109534 4.127540 5.069864 4.226326 6 7 8 9 10 6 C 0.000000 7 H 1.072936 0.000000 8 H 1.074238 1.810870 0.000000 9 C 2.786398 2.844476 3.554930 0.000000 10 H 3.294171 2.985256 4.109649 1.075992 0.000000 11 C 3.267698 3.531955 4.127744 1.381296 2.113199 12 H 4.127625 4.225980 5.070083 2.132493 2.437183 13 H 3.531699 4.070834 4.226262 2.128948 3.058915 14 C 2.199999 2.513144 2.597680 1.381328 2.113337 15 H 2.513008 3.174223 2.646320 2.128563 3.058722 16 H 2.597735 2.646572 2.751205 2.132554 2.437453 11 12 13 14 15 11 C 0.000000 12 H 1.074264 0.000000 13 H 1.072732 1.810523 0.000000 14 C 2.416114 3.382712 2.704777 0.000000 15 H 2.704258 3.760235 2.550967 1.072950 0.000000 16 H 3.382721 4.258386 3.760812 1.074245 1.810823 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 1.440284 0.000286 -0.305009 2 1 0 1.803567 0.000359 -1.317802 3 6 0 1.069845 1.208385 0.253569 4 1 0 1.357245 2.129757 -0.218219 5 1 0 0.894920 1.275458 1.310022 6 6 0 1.070726 -1.207628 0.253842 7 1 0 0.896048 -1.274221 1.310366 8 1 0 1.358952 -2.128878 -0.217552 9 6 0 -1.440117 -0.000533 0.304834 10 1 0 -1.803912 -0.000676 1.317460 11 6 0 -1.070894 1.207711 -0.253557 12 1 0 -1.359321 2.128673 0.218336 13 1 0 -0.894516 1.275650 -1.309506 14 6 0 -1.069907 -1.208403 -0.253789 15 1 0 -0.895023 -1.275317 -1.310275 16 1 0 -1.357584 -2.129713 0.217837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613460 3.6641238 2.3301093 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7187238291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615185242 A.U. after 13 cycles Convg = 0.7276D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277710 -0.000104600 0.000010537 2 1 0.000004424 0.000003471 -0.000012438 3 6 0.000150440 -0.002296086 -0.010962822 4 1 0.000040864 0.000010706 -0.000007447 5 1 0.000021054 0.000015852 -0.000010776 6 6 -0.000026684 -0.002388895 -0.011004222 7 1 0.000016253 0.000002713 -0.000049519 8 1 0.000007350 0.000013951 -0.000016715 9 6 -0.000010682 0.000018631 -0.000140430 10 1 0.000003417 0.000007113 0.000018288 11 6 -0.000001857 0.002286577 0.011173506 12 1 0.000013150 -0.000025411 0.000023098 13 1 0.000082724 0.000090917 -0.000127399 14 6 -0.000010544 0.002405606 0.011047638 15 1 -0.000008041 -0.000018267 0.000043354 16 1 -0.000004160 -0.000022279 0.000015348 ------------------------------------------------------------------- Cartesian Forces: Max 0.011173506 RMS 0.003260694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005067806 RMS 0.000866972 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 6 7 8 9 10 11 DE= -5.39D-07 DEPred=-1.46D-06 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.44D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00422 0.00652 0.00972 0.01118 0.01255 Eigenvalues --- 0.01342 0.01516 0.01562 0.01683 0.01734 Eigenvalues --- 0.01859 0.02076 0.02328 0.02482 0.02920 Eigenvalues --- 0.03957 0.05013 0.05138 0.06461 0.06948 Eigenvalues --- 0.07752 0.08444 0.09398 0.10389 0.11117 Eigenvalues --- 0.11481 0.25347 0.27256 0.29305 0.31722 Eigenvalues --- 0.32813 0.37324 0.38367 0.38946 0.40007 Eigenvalues --- 0.40269 0.40286 0.40578 0.42430 0.49817 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.39687271D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61444 0.37358 0.01387 -0.00567 0.00377 Iteration 1 RMS(Cart)= 0.00034351 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03330 0.00000 0.00004 -0.00003 0.00002 2.03332 R2 2.61079 0.00024 -0.00048 -0.00006 -0.00054 2.61025 R3 2.61025 0.00067 0.00006 -0.00001 0.00005 2.61030 R4 5.37389 -0.00156 0.00116 -0.00035 0.00081 5.37470 R5 5.37539 -0.00121 0.00082 -0.00098 -0.00016 5.37524 R6 2.03012 0.00084 -0.00011 0.00000 -0.00011 2.03001 R7 2.02755 0.00037 -0.00011 0.00006 -0.00005 2.02750 R8 4.15737 -0.00386 0.00000 0.00000 0.00000 4.15737 R9 4.74560 -0.00131 0.00211 0.00008 0.00219 4.74779 R10 4.90866 -0.00189 -0.00029 0.00014 -0.00015 4.90851 R11 5.37525 -0.00136 0.00071 -0.00062 0.00009 5.37534 R12 4.74836 -0.00169 0.00023 -0.00035 -0.00012 4.74825 R13 2.02755 0.00051 -0.00001 -0.00001 -0.00002 2.02753 R14 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 R15 4.15740 -0.00507 0.00000 0.00000 0.00000 4.15740 R16 4.74890 -0.00213 -0.00001 -0.00096 -0.00097 4.74793 R17 4.74915 -0.00232 -0.00122 0.00001 -0.00121 4.74795 R18 2.03333 -0.00001 0.00004 -0.00006 -0.00002 2.03331 R19 2.61027 0.00032 0.00011 -0.00013 -0.00003 2.61025 R20 2.61033 0.00008 -0.00016 0.00012 -0.00004 2.61029 R21 2.03007 0.00000 -0.00002 0.00000 -0.00003 2.03004 R22 2.02717 0.00061 0.00035 -0.00004 0.00031 2.02748 R23 2.02758 0.00056 -0.00012 0.00004 -0.00009 2.02749 R24 2.03003 0.00001 0.00001 0.00001 0.00002 2.03005 A1 2.06126 0.00006 -0.00008 0.00011 0.00003 2.06129 A2 2.06147 0.00020 -0.00023 0.00005 -0.00018 2.06129 A3 1.51546 -0.00018 0.00003 -0.00016 -0.00013 1.51532 A4 1.51534 -0.00030 0.00014 -0.00009 0.00005 1.51539 A5 2.12865 -0.00033 0.00029 -0.00018 0.00012 2.12877 A6 1.89114 0.00055 0.00004 0.00006 0.00010 1.89124 A7 1.89172 -0.00010 -0.00051 -0.00003 -0.00054 1.89117 A8 0.93008 0.00059 -0.00045 0.00000 -0.00044 0.92964 A9 2.09518 -0.00052 -0.00034 0.00018 -0.00016 2.09502 A10 2.09033 -0.00013 0.00017 -0.00017 -0.00001 2.09032 A11 1.73903 -0.00027 -0.00006 -0.00001 -0.00007 1.73896 A12 2.00690 0.00008 0.00021 0.00005 0.00025 2.00716 A13 1.48363 0.00025 0.00002 0.00031 0.00033 1.48396 A14 2.07563 0.00113 0.00002 -0.00019 -0.00017 2.07546 A15 1.32620 -0.00094 -0.00014 0.00035 0.00021 1.32641 A16 2.09005 -0.00055 0.00016 0.00016 0.00032 2.09037 A17 2.09511 -0.00015 0.00008 -0.00018 -0.00010 2.09502 A18 1.73887 0.00035 0.00016 0.00001 0.00018 1.73904 A19 2.00706 0.00019 0.00002 0.00004 0.00005 2.00711 A20 2.07586 0.00146 -0.00074 0.00012 -0.00062 2.07524 A21 1.73099 -0.00035 -0.00008 -0.00005 -0.00013 1.73086 A22 1.48434 -0.00051 -0.00019 -0.00017 -0.00035 1.48399 A23 1.51581 -0.00030 -0.00032 -0.00005 -0.00037 1.51544 A24 1.89142 0.00047 0.00006 -0.00032 -0.00026 1.89116 A25 2.06115 0.00008 0.00014 -0.00002 0.00011 2.06126 A26 2.06133 -0.00021 -0.00005 -0.00004 -0.00008 2.06124 A27 2.12911 0.00010 -0.00023 -0.00002 -0.00024 2.12886 A28 1.73877 0.00003 0.00014 0.00011 0.00025 1.73902 A29 1.73122 -0.00025 -0.00029 -0.00004 -0.00033 1.73089 A30 0.72371 0.00053 0.00002 0.00004 0.00005 0.72376 A31 2.15900 0.00033 0.00014 0.00010 0.00025 2.15924 A32 1.51145 -0.00018 -0.00014 -0.00021 -0.00035 1.51110 A33 1.40728 0.00058 0.00107 0.00028 0.00135 1.40864 A34 1.48428 -0.00043 -0.00030 0.00013 -0.00017 1.48411 A35 2.07395 0.00126 0.00106 0.00015 0.00121 2.07516 A36 2.09503 -0.00002 0.00000 0.00003 0.00003 2.09506 A37 2.09125 -0.00004 -0.00075 -0.00019 -0.00094 2.09031 A38 2.00672 -0.00032 0.00034 0.00011 0.00044 2.00716 A39 1.32728 -0.00119 -0.00077 0.00013 -0.00064 1.32665 A40 1.73874 -0.00035 0.00001 0.00022 0.00023 1.73897 A41 1.73105 -0.00017 -0.00026 0.00006 -0.00020 1.73084 A42 1.55165 -0.00070 0.00005 0.00034 0.00039 1.55204 A43 2.07567 0.00156 0.00013 -0.00056 -0.00043 2.07525 A44 1.48447 -0.00020 -0.00046 -0.00005 -0.00051 1.48396 A45 2.09027 0.00006 0.00024 -0.00013 0.00011 2.09038 A46 2.09511 -0.00010 -0.00004 -0.00005 -0.00009 2.09502 A47 2.00695 -0.00025 -0.00009 0.00029 0.00019 2.00714 A48 1.32623 -0.00112 -0.00019 0.00046 0.00027 1.32651 D1 -0.25136 -0.00049 0.00049 -0.00044 0.00006 -0.25131 D2 -2.92605 0.00088 0.00037 -0.00059 -0.00022 -2.92627 D3 1.60840 -0.00001 0.00017 -0.00029 -0.00011 1.60828 D4 -3.11951 -0.00024 0.00061 -0.00038 0.00023 -3.11928 D5 0.48898 0.00113 0.00049 -0.00053 -0.00004 0.48894 D6 -1.25975 0.00024 0.00029 -0.00022 0.00007 -1.25969 D7 -1.93334 -0.00047 0.00033 -0.00041 -0.00008 -1.93341 D8 1.67516 0.00089 0.00021 -0.00056 -0.00035 1.67481 D9 -0.07358 0.00000 0.00001 -0.00025 -0.00024 -0.07382 D10 2.92593 -0.00078 0.00045 0.00003 0.00048 2.92641 D11 0.25164 0.00039 -0.00018 -0.00002 -0.00019 0.25145 D12 -1.60818 0.00063 -0.00022 0.00009 -0.00012 -1.60831 D13 -0.48914 -0.00105 0.00035 -0.00002 0.00033 -0.48880 D14 3.11976 0.00012 -0.00027 -0.00007 -0.00034 3.11942 D15 1.25994 0.00036 -0.00031 0.00004 -0.00027 1.25967 D16 -1.67472 -0.00098 0.00010 -0.00016 -0.00006 -1.67478 D17 1.93418 0.00019 -0.00053 -0.00021 -0.00074 1.93344 D18 0.07435 0.00043 -0.00057 -0.00010 -0.00067 0.07369 D19 -3.11764 0.00014 0.00108 0.00015 0.00123 -3.11641 D20 1.09532 0.00001 0.00137 0.00016 0.00153 1.09686 D21 1.62269 0.00039 0.00091 0.00015 0.00105 1.62375 D22 3.11621 -0.00035 0.00006 0.00028 0.00034 3.11655 D23 -1.09709 -0.00032 0.00003 0.00037 0.00040 -1.09669 D24 -1.62389 -0.00038 0.00001 0.00014 0.00015 -1.62374 D25 -1.33738 0.00012 -0.00008 0.00005 -0.00003 -1.33741 D26 2.24856 0.00157 -0.00005 -0.00014 -0.00019 2.24837 D27 0.52943 0.00057 -0.00021 -0.00046 -0.00067 0.52876 D28 0.95962 -0.00010 0.00008 0.00026 0.00034 0.95996 D29 3.10292 -0.00018 0.00003 0.00032 0.00035 3.10326 D30 -3.11617 0.00011 -0.00046 0.00036 -0.00010 -3.11626 D31 1.09687 0.00038 -0.00030 0.00045 0.00015 1.09702 D32 -0.96022 -0.00041 0.00023 0.00017 0.00040 -0.95982 D33 -3.10354 -0.00015 0.00036 0.00013 0.00049 -3.10305 D34 -3.10356 -0.00026 0.00012 0.00037 0.00049 -3.10308 D35 1.03630 0.00001 0.00024 0.00033 0.00057 1.03687 D36 1.60912 -0.00039 -0.00069 -0.00003 -0.00072 1.60840 D37 1.62804 -0.00012 -0.00052 -0.00026 -0.00078 1.62726 D38 -0.25089 -0.00011 -0.00043 -0.00007 -0.00050 -0.25139 D39 -2.92696 0.00088 0.00048 0.00005 0.00053 -2.92642 D40 -1.25982 -0.00021 -0.00013 0.00032 0.00019 -1.25963 D41 -1.24090 0.00006 0.00004 0.00008 0.00012 -1.24078 D42 -3.11983 0.00007 0.00013 0.00028 0.00041 -3.11942 D43 0.48729 0.00106 0.00105 0.00040 0.00144 0.48873 D44 0.07389 0.00025 0.00009 -0.00037 -0.00028 0.07361 D45 0.47382 0.00041 0.00026 -0.00031 -0.00005 0.47377 D46 -1.67499 -0.00102 -0.00001 0.00018 0.00017 -1.67482 D47 1.93369 -0.00022 -0.00023 -0.00017 -0.00040 1.93329 D48 -1.60884 0.00041 0.00046 -0.00011 0.00035 -1.60849 D49 -1.20891 0.00058 0.00063 -0.00005 0.00058 -1.20833 D50 2.92547 -0.00085 0.00036 0.00043 0.00079 2.92626 D51 0.25097 -0.00005 0.00014 0.00009 0.00022 0.25119 D52 1.26007 0.00028 -0.00007 -0.00046 -0.00053 1.25954 D53 1.66001 0.00045 0.00010 -0.00040 -0.00030 1.65971 D54 -0.48880 -0.00098 -0.00018 0.00009 -0.00009 -0.48889 D55 3.11988 -0.00019 -0.00040 -0.00026 -0.00066 3.11923 D56 0.82131 0.00048 -0.00025 0.00003 -0.00021 0.82110 D57 0.52953 0.00068 -0.00038 -0.00040 -0.00077 0.52876 D58 -1.33620 -0.00024 -0.00090 -0.00021 -0.00111 -1.33731 D59 2.24845 0.00063 0.00004 -0.00009 -0.00004 2.24840 D60 -0.52853 -0.00025 -0.00033 -0.00005 -0.00038 -0.52891 D61 1.33738 0.00002 0.00002 -0.00011 -0.00009 1.33729 D62 -2.24878 -0.00070 0.00024 0.00014 0.00038 -2.24840 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001844 0.001800 NO RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.854294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033347 0.663937 0.675710 2 1 0 0.062892 1.734096 0.567874 3 6 0 -1.191839 0.033666 0.577602 4 1 0 -2.097910 0.608277 0.630899 5 1 0 -1.287919 -0.993052 0.873834 6 6 0 1.223112 -0.032129 0.586452 7 1 0 1.261004 -1.062547 0.883048 8 1 0 2.158720 0.492312 0.646631 9 6 0 -0.006794 -1.125481 -1.662382 10 1 0 -0.036396 -2.195651 -1.554682 11 6 0 -1.196526 -0.429415 -1.573090 12 1 0 -2.132160 -0.953796 -1.633318 13 1 0 -1.234315 0.601017 -1.869552 14 6 0 1.218479 -0.495338 -1.564226 15 1 0 1.314718 0.531400 -1.860317 16 1 0 2.124504 -1.070059 -1.617520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381285 2.113270 0.000000 4 H 2.132454 2.437315 1.074236 0.000000 5 H 2.128523 3.058699 1.072909 1.810900 0.000000 6 C 1.381309 2.113292 2.415863 3.382496 2.703930 7 H 2.128586 3.058761 2.703964 3.759992 2.549888 8 H 2.132489 2.437360 3.382509 4.258238 3.759953 9 C 2.944538 3.627131 2.786662 3.554971 2.844506 10 H 3.627225 4.467440 3.294168 4.109576 2.985004 11 C 2.786594 3.294031 2.199987 2.597472 2.512663 12 H 3.555009 4.109533 2.597586 2.750985 2.645769 13 H 2.844167 2.984571 2.512420 2.645393 3.173342 14 C 2.786713 3.294178 3.267554 4.127345 3.531840 15 H 2.844452 2.984905 3.531857 4.225883 4.071027 16 H 3.555079 4.109681 4.127336 5.069613 4.225803 6 7 8 9 10 6 C 0.000000 7 H 1.072924 0.000000 8 H 1.074254 1.810904 0.000000 9 C 2.786637 2.844379 3.555031 0.000000 10 H 3.294183 2.984913 4.109678 1.075983 0.000000 11 C 3.267430 3.531703 4.127276 1.381283 2.113251 12 H 4.127311 4.225812 5.069619 2.132487 2.437337 13 H 3.531540 4.070733 4.225598 2.128502 3.058677 14 C 2.200000 2.512506 2.597574 1.381307 2.113260 15 H 2.512496 3.173264 2.645496 2.128574 3.058714 16 H 2.597557 2.645474 2.751101 2.132490 2.437292 11 12 13 14 15 11 C 0.000000 12 H 1.074251 0.000000 13 H 1.072897 1.810905 0.000000 14 C 2.415921 3.382564 2.703963 0.000000 15 H 2.704073 3.760094 2.550000 1.072904 0.000000 16 H 3.382549 4.258280 3.760010 1.074256 1.810905 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 -1.440361 0.000251 -0.304857 2 1 0 -1.803655 0.000295 -1.317655 3 6 0 -1.070602 -1.207730 0.253719 4 1 0 -1.358486 -2.128864 -0.218105 5 1 0 -0.895514 -1.274735 1.310123 6 6 0 -1.070090 1.208133 0.253655 7 1 0 -0.894838 1.275152 1.310046 8 1 0 -1.357706 2.129374 -0.218166 9 6 0 1.440371 -0.000300 0.304803 10 1 0 1.803794 -0.000401 1.317554 11 6 0 1.070069 -1.208149 -0.253695 12 1 0 1.357704 -2.129418 0.218052 13 1 0 0.894689 -1.275064 -1.310043 14 6 0 1.070623 1.207772 -0.253639 15 1 0 0.895398 1.274936 -1.310004 16 1 0 1.358553 2.128863 0.218286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619812 3.6639012 2.3301553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7239946249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615185623 A.U. after 13 cycles Convg = 0.4099D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018150 -0.000014293 -0.000004140 2 1 0.000001864 0.000002741 -0.000000534 3 6 -0.000029392 -0.002385754 -0.011032335 4 1 -0.000013733 0.000004627 0.000002371 5 1 -0.000003687 0.000000599 -0.000006883 6 6 -0.000015955 -0.002384954 -0.011028791 7 1 -0.000003060 0.000014951 0.000002017 8 1 0.000001762 -0.000000921 -0.000004130 9 6 0.000015457 -0.000008639 -0.000001112 10 1 -0.000000653 -0.000004946 0.000002754 11 6 0.000019213 0.002387416 0.011036836 12 1 -0.000001506 -0.000000412 0.000002839 13 1 -0.000007102 0.000004965 -0.000008968 14 6 0.000019750 0.002383228 0.011046984 15 1 -0.000000419 -0.000000261 -0.000004679 16 1 -0.000000690 0.000001654 -0.000002228 ------------------------------------------------------------------- Cartesian Forces: Max 0.011046984 RMS 0.003259464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005077275 RMS 0.000868757 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 6 7 8 9 10 11 12 DE= -3.81D-07 DEPred=-3.85D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 5.78D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00426 0.00668 0.00974 0.01117 0.01276 Eigenvalues --- 0.01318 0.01505 0.01563 0.01679 0.01737 Eigenvalues --- 0.01853 0.02076 0.02338 0.02454 0.02932 Eigenvalues --- 0.03947 0.05012 0.05244 0.06464 0.06940 Eigenvalues --- 0.07769 0.08430 0.09416 0.10391 0.11190 Eigenvalues --- 0.11469 0.25340 0.27213 0.29293 0.31928 Eigenvalues --- 0.32997 0.37617 0.38417 0.39012 0.40025 Eigenvalues --- 0.40281 0.40288 0.40607 0.42325 0.50191 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.20157949D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86276 0.08283 0.05028 0.00578 -0.00165 Iteration 1 RMS(Cart)= 0.00006681 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03332 0.00000 0.00001 0.00001 0.00001 2.03333 R2 2.61025 0.00047 0.00001 0.00000 0.00001 2.61026 R3 2.61030 0.00065 0.00000 -0.00001 -0.00001 2.61029 R4 5.37470 -0.00152 0.00011 0.00025 0.00036 5.37506 R5 5.37524 -0.00122 0.00017 -0.00013 0.00004 5.37528 R6 2.03001 0.00088 0.00000 0.00002 0.00002 2.03003 R7 2.02750 0.00037 -0.00001 -0.00001 -0.00002 2.02749 R8 4.15737 -0.00388 0.00000 0.00000 0.00000 4.15737 R9 4.74779 -0.00137 -0.00001 0.00025 0.00024 4.74803 R10 4.90851 -0.00189 -0.00002 0.00010 0.00008 4.90859 R11 5.37534 -0.00135 0.00006 -0.00025 -0.00018 5.37516 R12 4.74825 -0.00167 -0.00002 -0.00021 -0.00023 4.74802 R13 2.02753 0.00050 0.00000 -0.00003 -0.00003 2.02750 R14 2.03005 0.00000 0.00000 0.00001 0.00000 2.03005 R15 4.15740 -0.00508 0.00000 0.00000 0.00000 4.15740 R16 4.74793 -0.00211 0.00022 0.00000 0.00022 4.74815 R17 4.74795 -0.00230 -0.00003 0.00015 0.00012 4.74807 R18 2.03331 0.00001 0.00001 0.00000 0.00001 2.03332 R19 2.61025 0.00038 0.00001 0.00004 0.00005 2.61030 R20 2.61029 0.00012 -0.00002 0.00001 -0.00001 2.61028 R21 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R22 2.02748 0.00053 0.00000 0.00003 0.00003 2.02751 R23 2.02749 0.00058 -0.00001 0.00000 -0.00001 2.02749 R24 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 A1 2.06129 0.00005 -0.00002 -0.00003 -0.00004 2.06125 A2 2.06129 0.00021 -0.00001 -0.00002 -0.00003 2.06126 A3 1.51532 -0.00017 0.00006 -0.00005 0.00001 1.51533 A4 1.51539 -0.00029 0.00002 -0.00004 -0.00002 1.51536 A5 2.12877 -0.00032 0.00003 0.00005 0.00008 2.12885 A6 1.89124 0.00054 -0.00004 0.00002 -0.00002 1.89122 A7 1.89117 -0.00008 -0.00001 0.00005 0.00005 1.89122 A8 0.92964 0.00061 -0.00003 0.00000 -0.00003 0.92961 A9 2.09502 -0.00050 -0.00002 0.00001 -0.00001 2.09501 A10 2.09032 -0.00013 0.00003 0.00005 0.00008 2.09041 A11 1.73896 -0.00029 0.00002 -0.00002 0.00000 1.73896 A12 2.00716 0.00006 0.00000 -0.00003 -0.00003 2.00712 A13 1.48396 0.00026 -0.00005 0.00005 0.00000 1.48396 A14 2.07546 0.00113 -0.00002 -0.00014 -0.00015 2.07530 A15 1.32641 -0.00095 -0.00003 0.00009 0.00006 1.32647 A16 2.09037 -0.00058 -0.00002 0.00000 -0.00002 2.09035 A17 2.09502 -0.00014 0.00003 -0.00001 0.00002 2.09503 A18 1.73904 0.00035 -0.00001 -0.00006 -0.00006 1.73898 A19 2.00711 0.00020 0.00000 0.00001 0.00001 2.00712 A20 2.07524 0.00148 -0.00004 0.00009 0.00005 2.07529 A21 1.73086 -0.00034 0.00000 -0.00003 -0.00003 1.73083 A22 1.48399 -0.00050 0.00004 -0.00004 0.00000 1.48399 A23 1.51544 -0.00030 0.00000 -0.00010 -0.00010 1.51534 A24 1.89116 0.00049 0.00005 0.00003 0.00008 1.89124 A25 2.06126 0.00007 0.00000 -0.00001 0.00000 2.06126 A26 2.06124 -0.00021 0.00001 0.00002 0.00003 2.06127 A27 2.12886 0.00011 -0.00001 -0.00003 -0.00003 2.12883 A28 1.73902 0.00002 -0.00001 -0.00004 -0.00004 1.73898 A29 1.73089 -0.00025 0.00000 -0.00007 -0.00008 1.73081 A30 0.72376 0.00053 0.00000 0.00000 0.00000 0.72376 A31 2.15924 0.00033 0.00000 -0.00004 -0.00005 2.15920 A32 1.51110 -0.00020 0.00003 -0.00006 -0.00003 1.51107 A33 1.40864 0.00057 -0.00005 0.00012 0.00007 1.40871 A34 1.48411 -0.00043 -0.00004 -0.00011 -0.00015 1.48396 A35 2.07516 0.00126 -0.00001 0.00015 0.00014 2.07530 A36 2.09506 0.00000 0.00000 -0.00002 -0.00002 2.09503 A37 2.09031 -0.00002 0.00001 0.00004 0.00006 2.09036 A38 2.00716 -0.00035 -0.00001 -0.00003 -0.00003 2.00713 A39 1.32665 -0.00117 -0.00003 -0.00014 -0.00017 1.32648 A40 1.73897 -0.00034 -0.00003 0.00002 -0.00001 1.73896 A41 1.73084 -0.00017 -0.00003 -0.00001 -0.00003 1.73081 A42 1.55204 -0.00070 -0.00006 0.00004 -0.00002 1.55201 A43 2.07525 0.00156 0.00013 -0.00002 0.00011 2.07536 A44 1.48396 -0.00019 0.00000 0.00000 0.00000 1.48396 A45 2.09038 0.00005 -0.00001 -0.00001 -0.00002 2.09036 A46 2.09502 -0.00009 0.00001 0.00000 0.00000 2.09502 A47 2.00714 -0.00026 -0.00003 0.00001 -0.00002 2.00713 A48 1.32651 -0.00113 -0.00008 0.00000 -0.00009 1.32642 D1 -0.25131 -0.00049 0.00009 -0.00010 -0.00002 -0.25132 D2 -2.92627 0.00087 0.00008 -0.00018 -0.00009 -2.92637 D3 1.60828 -0.00002 0.00008 -0.00005 0.00003 1.60831 D4 -3.11928 -0.00024 0.00008 -0.00012 -0.00004 -3.11932 D5 0.48894 0.00112 0.00007 -0.00019 -0.00012 0.48882 D6 -1.25969 0.00022 0.00007 -0.00006 0.00000 -1.25968 D7 -1.93341 -0.00047 0.00009 -0.00005 0.00004 -1.93337 D8 1.67481 0.00089 0.00009 -0.00012 -0.00004 1.67477 D9 -0.07382 0.00000 0.00008 0.00000 0.00009 -0.07374 D10 2.92641 -0.00080 0.00001 -0.00006 -0.00006 2.92635 D11 0.25145 0.00039 -0.00001 -0.00007 -0.00009 0.25136 D12 -1.60831 0.00062 -0.00002 0.00001 -0.00001 -1.60832 D13 -0.48880 -0.00107 0.00001 -0.00005 -0.00003 -0.48884 D14 3.11942 0.00012 0.00000 -0.00006 -0.00006 3.11935 D15 1.25967 0.00035 -0.00001 0.00002 0.00001 1.25968 D16 -1.67478 -0.00097 0.00006 -0.00010 -0.00003 -1.67482 D17 1.93344 0.00021 0.00004 -0.00011 -0.00006 1.93337 D18 0.07369 0.00045 0.00004 -0.00003 0.00001 0.07370 D19 -3.11641 0.00013 -0.00002 0.00001 -0.00001 -3.11643 D20 1.09686 -0.00002 -0.00003 0.00004 0.00001 1.09687 D21 1.62375 0.00038 0.00000 0.00002 0.00002 1.62377 D22 3.11655 -0.00034 -0.00010 0.00000 -0.00010 3.11644 D23 -1.09669 -0.00033 -0.00012 -0.00004 -0.00016 -1.09686 D24 -1.62374 -0.00036 -0.00005 -0.00003 -0.00008 -1.62382 D25 -1.33741 0.00015 0.00000 0.00011 0.00011 -1.33731 D26 2.24837 0.00158 0.00000 0.00003 0.00003 2.24840 D27 0.52876 0.00059 0.00008 0.00006 0.00014 0.52889 D28 0.95996 -0.00010 -0.00007 0.00001 -0.00006 0.95990 D29 3.10326 -0.00017 -0.00008 -0.00004 -0.00012 3.10314 D30 -3.11626 0.00011 -0.00010 -0.00011 -0.00021 -3.11648 D31 1.09702 0.00038 -0.00011 -0.00010 -0.00021 1.09680 D32 -0.95982 -0.00041 -0.00006 0.00001 -0.00005 -0.95987 D33 -3.10305 -0.00015 -0.00005 0.00001 -0.00004 -3.10309 D34 -3.10308 -0.00026 -0.00008 0.00005 -0.00004 -3.10312 D35 1.03687 -0.00001 -0.00007 0.00005 -0.00003 1.03684 D36 1.60840 -0.00039 0.00000 -0.00011 -0.00011 1.60829 D37 1.62726 -0.00013 0.00005 -0.00013 -0.00008 1.62717 D38 -0.25139 -0.00010 0.00001 0.00001 0.00002 -0.25137 D39 -2.92642 0.00087 -0.00001 0.00004 0.00003 -2.92639 D40 -1.25963 -0.00024 -0.00003 -0.00004 -0.00006 -1.25970 D41 -1.24078 0.00002 0.00002 -0.00005 -0.00003 -1.24081 D42 -3.11942 0.00005 -0.00002 0.00009 0.00007 -3.11935 D43 0.48873 0.00103 -0.00003 0.00012 0.00008 0.48881 D44 0.07361 0.00024 0.00009 0.00003 0.00012 0.07372 D45 0.47377 0.00040 0.00008 0.00001 0.00009 0.47386 D46 -1.67482 -0.00103 -0.00004 0.00002 -0.00002 -1.67484 D47 1.93329 -0.00022 0.00004 0.00003 0.00007 1.93336 D48 -1.60849 0.00040 0.00006 0.00013 0.00018 -1.60831 D49 -1.20833 0.00056 0.00004 0.00011 0.00015 -1.20818 D50 2.92626 -0.00087 -0.00007 0.00011 0.00004 2.92631 D51 0.25119 -0.00005 0.00000 0.00013 0.00013 0.25132 D52 1.25954 0.00029 0.00008 0.00005 0.00013 1.25967 D53 1.65971 0.00045 0.00007 0.00003 0.00010 1.65980 D54 -0.48889 -0.00098 -0.00004 0.00003 -0.00001 -0.48890 D55 3.11923 -0.00017 0.00003 0.00005 0.00008 3.11931 D56 0.82110 0.00053 -0.00001 -0.00001 -0.00002 0.82108 D57 0.52876 0.00073 0.00007 0.00006 0.00012 0.52889 D58 -1.33731 -0.00018 0.00002 -0.00004 -0.00002 -1.33733 D59 2.24840 0.00066 0.00000 -0.00001 -0.00001 2.24839 D60 -0.52891 -0.00024 0.00004 -0.00002 0.00002 -0.52888 D61 1.33729 0.00004 0.00005 0.00001 0.00006 1.33734 D62 -2.24840 -0.00070 -0.00001 -0.00001 -0.00002 -2.24842 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-4.346004D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0005 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0006 ! ! R4 R(1,13) 2.8442 -DE/DX = -0.0015 ! ! R5 R(1,15) 2.8445 -DE/DX = -0.0012 ! ! R6 R(3,4) 1.0742 -DE/DX = 0.0009 ! ! R7 R(3,5) 1.0729 -DE/DX = 0.0004 ! ! R8 R(3,11) 2.2 -DE/DX = -0.0039 ! ! R9 R(3,13) 2.5124 -DE/DX = -0.0014 ! ! R10 R(4,11) 2.5975 -DE/DX = -0.0019 ! ! R11 R(5,9) 2.8445 -DE/DX = -0.0013 ! ! R12 R(5,11) 2.5127 -DE/DX = -0.0017 ! ! R13 R(6,7) 1.0729 -DE/DX = 0.0005 ! ! R14 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,14) 2.2 -DE/DX = -0.0051 ! ! R16 R(6,15) 2.5125 -DE/DX = -0.0021 ! ! R17 R(7,14) 2.5125 -DE/DX = -0.0023 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3813 -DE/DX = 0.0004 ! ! R20 R(9,14) 1.3813 -DE/DX = 0.0001 ! ! R21 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0729 -DE/DX = 0.0005 ! ! R23 R(14,15) 1.0729 -DE/DX = 0.0006 ! ! R24 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1032 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1033 -DE/DX = 0.0002 ! ! A3 A(2,1,13) 86.8215 -DE/DX = -0.0002 ! ! A4 A(2,1,15) 86.8253 -DE/DX = -0.0003 ! ! A5 A(3,1,6) 121.9695 -DE/DX = -0.0003 ! ! A6 A(3,1,15) 108.36 -DE/DX = 0.0005 ! ! A7 A(6,1,13) 108.3563 -DE/DX = -0.0001 ! ! A8 A(13,1,15) 53.2646 -DE/DX = 0.0006 ! ! A9 A(1,3,4) 120.0358 -DE/DX = -0.0005 ! ! A10 A(1,3,5) 119.7667 -DE/DX = -0.0001 ! ! A11 A(1,3,11) 99.635 -DE/DX = -0.0003 ! ! A12 A(4,3,5) 115.0016 -DE/DX = 0.0001 ! ! A13 A(4,3,13) 85.0247 -DE/DX = 0.0003 ! ! A14 A(5,3,13) 118.915 -DE/DX = 0.0011 ! ! A15 A(3,5,9) 75.9978 -DE/DX = -0.0009 ! ! A16 A(1,6,7) 119.7694 -DE/DX = -0.0006 ! ! A17 A(1,6,8) 120.0356 -DE/DX = -0.0001 ! ! A18 A(1,6,14) 99.6399 -DE/DX = 0.0003 ! ! A19 A(7,6,8) 114.9992 -DE/DX = 0.0002 ! ! A20 A(7,6,15) 118.9026 -DE/DX = 0.0015 ! ! A21 A(8,6,14) 99.1712 -DE/DX = -0.0003 ! ! A22 A(8,6,15) 85.0263 -DE/DX = -0.0005 ! ! A23 A(5,9,10) 86.8281 -DE/DX = -0.0003 ! ! A24 A(5,9,14) 108.3555 -DE/DX = 0.0005 ! ! A25 A(10,9,11) 118.1017 -DE/DX = 0.0001 ! ! A26 A(10,9,14) 118.1005 -DE/DX = -0.0002 ! ! A27 A(11,9,14) 121.9748 -DE/DX = 0.0001 ! ! A28 A(3,11,9) 99.6387 -DE/DX = 0.0 ! ! A29 A(3,11,12) 99.1728 -DE/DX = -0.0003 ! ! A30 A(4,11,5) 41.4685 -DE/DX = 0.0005 ! ! A31 A(4,11,9) 123.7156 -DE/DX = 0.0003 ! ! A32 A(4,11,12) 86.5796 -DE/DX = -0.0002 ! ! A33 A(4,11,13) 80.7089 -DE/DX = 0.0006 ! ! A34 A(5,11,12) 85.0331 -DE/DX = -0.0004 ! ! A35 A(5,11,13) 118.8979 -DE/DX = 0.0013 ! ! A36 A(9,11,12) 120.0379 -DE/DX = 0.0 ! ! A37 A(9,11,13) 119.7658 -DE/DX = 0.0 ! ! A38 A(12,11,13) 115.0019 -DE/DX = -0.0003 ! ! A39 A(1,13,11) 76.0112 -DE/DX = -0.0012 ! ! A40 A(6,14,9) 99.6359 -DE/DX = -0.0003 ! ! A41 A(6,14,16) 99.1701 -DE/DX = -0.0002 ! ! A42 A(7,14,9) 88.9252 -DE/DX = -0.0007 ! ! A43 A(7,14,15) 118.903 -DE/DX = 0.0016 ! ! A44 A(7,14,16) 85.0245 -DE/DX = -0.0002 ! ! A45 A(9,14,15) 119.77 -DE/DX = 0.0 ! ! A46 A(9,14,16) 120.0357 -DE/DX = -0.0001 ! ! A47 A(15,14,16) 115.0008 -DE/DX = -0.0003 ! ! A48 A(1,15,14) 76.0033 -DE/DX = -0.0011 ! ! D1 D(2,1,3,4) -14.3987 -DE/DX = -0.0005 ! ! D2 D(2,1,3,5) -167.6631 -DE/DX = 0.0009 ! ! D3 D(2,1,3,11) 92.1479 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -178.7213 -DE/DX = -0.0002 ! ! D5 D(6,1,3,5) 28.0143 -DE/DX = 0.0011 ! ! D6 D(6,1,3,11) -72.1747 -DE/DX = 0.0002 ! ! D7 D(15,1,3,4) -110.7764 -DE/DX = -0.0005 ! ! D8 D(15,1,3,5) 95.9593 -DE/DX = 0.0009 ! ! D9 D(15,1,3,11) -4.2297 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 167.671 -DE/DX = -0.0008 ! ! D11 D(2,1,6,8) 14.4068 -DE/DX = 0.0004 ! ! D12 D(2,1,6,14) -92.1491 -DE/DX = 0.0006 ! ! D13 D(3,1,6,7) -28.0064 -DE/DX = -0.0011 ! ! D14 D(3,1,6,8) 178.7294 -DE/DX = 0.0001 ! ! D15 D(3,1,6,14) 72.1735 -DE/DX = 0.0004 ! ! D16 D(13,1,6,7) -95.958 -DE/DX = -0.001 ! ! D17 D(13,1,6,8) 110.7778 -DE/DX = 0.0002 ! ! D18 D(13,1,6,14) 4.2219 -DE/DX = 0.0005 ! ! D19 D(2,1,13,11) -178.5572 -DE/DX = 0.0001 ! ! D20 D(6,1,13,11) 62.8452 -DE/DX = 0.0 ! ! D21 D(15,1,13,11) 93.0338 -DE/DX = 0.0004 ! ! D22 D(2,1,15,14) 178.5649 -DE/DX = -0.0003 ! ! D23 D(3,1,15,14) -62.8359 -DE/DX = -0.0003 ! ! D24 D(13,1,15,14) -93.0337 -DE/DX = -0.0004 ! ! D25 D(1,3,5,9) -76.6281 -DE/DX = 0.0001 ! ! D26 D(4,3,5,9) 128.8223 -DE/DX = 0.0016 ! ! D27 D(13,3,5,9) 30.2955 -DE/DX = 0.0006 ! ! D28 D(1,3,11,9) 55.0017 -DE/DX = -0.0001 ! ! D29 D(1,3,11,12) 177.804 -DE/DX = -0.0002 ! ! D30 D(3,5,9,10) -178.5488 -DE/DX = 0.0001 ! ! D31 D(3,5,9,14) 62.8544 -DE/DX = 0.0004 ! ! D32 D(1,6,14,9) -54.9935 -DE/DX = -0.0004 ! ! D33 D(1,6,14,16) -177.7919 -DE/DX = -0.0002 ! ! D34 D(8,6,14,9) -177.7933 -DE/DX = -0.0003 ! ! D35 D(8,6,14,16) 59.4084 -DE/DX = 0.0 ! ! D36 D(10,9,11,3) 92.1545 -DE/DX = -0.0004 ! ! D37 D(10,9,11,4) 93.2348 -DE/DX = -0.0001 ! ! D38 D(10,9,11,12) -14.4034 -DE/DX = -0.0001 ! ! D39 D(10,9,11,13) -167.6717 -DE/DX = 0.0009 ! ! D40 D(14,9,11,3) -72.1718 -DE/DX = -0.0002 ! ! D41 D(14,9,11,4) -71.0914 -DE/DX = 0.0 ! ! D42 D(14,9,11,12) -178.7296 -DE/DX = 0.0 ! ! D43 D(14,9,11,13) 28.0021 -DE/DX = 0.001 ! ! D44 D(5,9,14,6) 4.2174 -DE/DX = 0.0002 ! ! D45 D(5,9,14,7) 27.1451 -DE/DX = 0.0004 ! ! D46 D(5,9,14,15) -95.9602 -DE/DX = -0.001 ! ! D47 D(5,9,14,16) 110.7694 -DE/DX = -0.0002 ! ! D48 D(10,9,14,6) -92.1599 -DE/DX = 0.0004 ! ! D49 D(10,9,14,7) -69.2322 -DE/DX = 0.0006 ! ! D50 D(10,9,14,15) 167.6625 -DE/DX = -0.0009 ! ! D51 D(10,9,14,16) 14.3921 -DE/DX = -0.0001 ! ! D52 D(11,9,14,6) 72.1665 -DE/DX = 0.0003 ! ! D53 D(11,9,14,7) 95.0942 -DE/DX = 0.0004 ! ! D54 D(11,9,14,15) -28.0111 -DE/DX = -0.001 ! ! D55 D(11,9,14,16) 178.7185 -DE/DX = -0.0002 ! ! D56 D(4,11,13,1) 47.0455 -DE/DX = 0.0005 ! ! D57 D(5,11,13,1) 30.2959 -DE/DX = 0.0007 ! ! D58 D(9,11,13,1) -76.6222 -DE/DX = -0.0002 ! ! D59 D(12,11,13,1) 128.8241 -DE/DX = 0.0007 ! ! D60 D(7,14,15,1) -30.3042 -DE/DX = -0.0002 ! ! D61 D(9,14,15,1) 76.6209 -DE/DX = 0.0 ! ! D62 D(16,14,15,1) -128.8236 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033347 0.663937 0.675710 2 1 0 0.062892 1.734096 0.567874 3 6 0 -1.191839 0.033666 0.577602 4 1 0 -2.097910 0.608277 0.630899 5 1 0 -1.287919 -0.993052 0.873834 6 6 0 1.223112 -0.032129 0.586452 7 1 0 1.261004 -1.062547 0.883048 8 1 0 2.158720 0.492312 0.646631 9 6 0 -0.006794 -1.125481 -1.662382 10 1 0 -0.036396 -2.195651 -1.554682 11 6 0 -1.196526 -0.429415 -1.573090 12 1 0 -2.132160 -0.953796 -1.633318 13 1 0 -1.234315 0.601017 -1.869552 14 6 0 1.218479 -0.495338 -1.564226 15 1 0 1.314718 0.531400 -1.860317 16 1 0 2.124504 -1.070059 -1.617520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381285 2.113270 0.000000 4 H 2.132454 2.437315 1.074236 0.000000 5 H 2.128523 3.058699 1.072909 1.810900 0.000000 6 C 1.381309 2.113292 2.415863 3.382496 2.703930 7 H 2.128586 3.058761 2.703964 3.759992 2.549888 8 H 2.132489 2.437360 3.382509 4.258238 3.759953 9 C 2.944538 3.627131 2.786662 3.554971 2.844506 10 H 3.627225 4.467440 3.294168 4.109576 2.985004 11 C 2.786594 3.294031 2.199987 2.597472 2.512663 12 H 3.555009 4.109533 2.597586 2.750985 2.645769 13 H 2.844167 2.984571 2.512420 2.645393 3.173342 14 C 2.786713 3.294178 3.267554 4.127345 3.531840 15 H 2.844452 2.984905 3.531857 4.225883 4.071027 16 H 3.555079 4.109681 4.127336 5.069613 4.225803 6 7 8 9 10 6 C 0.000000 7 H 1.072924 0.000000 8 H 1.074254 1.810904 0.000000 9 C 2.786637 2.844379 3.555031 0.000000 10 H 3.294183 2.984913 4.109678 1.075983 0.000000 11 C 3.267430 3.531703 4.127276 1.381283 2.113251 12 H 4.127311 4.225812 5.069619 2.132487 2.437337 13 H 3.531540 4.070733 4.225598 2.128502 3.058677 14 C 2.200000 2.512506 2.597574 1.381307 2.113260 15 H 2.512496 3.173264 2.645496 2.128574 3.058714 16 H 2.597557 2.645474 2.751101 2.132490 2.437292 11 12 13 14 15 11 C 0.000000 12 H 1.074251 0.000000 13 H 1.072897 1.810905 0.000000 14 C 2.415921 3.382564 2.703963 0.000000 15 H 2.704073 3.760094 2.550000 1.072904 0.000000 16 H 3.382549 4.258280 3.760010 1.074256 1.810905 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 -1.440361 0.000251 -0.304857 2 1 0 -1.803655 0.000295 -1.317655 3 6 0 -1.070602 -1.207730 0.253719 4 1 0 -1.358486 -2.128864 -0.218105 5 1 0 -0.895514 -1.274735 1.310123 6 6 0 -1.070090 1.208133 0.253655 7 1 0 -0.894838 1.275152 1.310046 8 1 0 -1.357706 2.129374 -0.218166 9 6 0 1.440371 -0.000300 0.304803 10 1 0 1.803794 -0.000401 1.317554 11 6 0 1.070069 -1.208149 -0.253695 12 1 0 1.357704 -2.129418 0.218052 13 1 0 0.894689 -1.275064 -1.310043 14 6 0 1.070623 1.207772 -0.253639 15 1 0 0.895398 1.274936 -1.310004 16 1 0 1.358553 2.128863 0.218286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619812 3.6639012 2.3301553 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65314 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49621 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28180 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31970 0.32722 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53953 0.53998 Alpha virt. eigenvalues -- 0.58238 0.58632 0.87532 0.88087 0.88577 Alpha virt. eigenvalues -- 0.93206 0.98206 0.99651 1.06222 1.07158 Alpha virt. eigenvalues -- 1.07221 1.08350 1.11642 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30018 1.30331 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40394 1.41091 1.43299 Alpha virt. eigenvalues -- 1.46202 1.51054 1.60784 1.64798 1.65633 Alpha virt. eigenvalues -- 1.75800 1.86358 1.97258 2.23381 2.26204 Alpha virt. eigenvalues -- 2.66241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272801 0.405893 0.441292 -0.046113 -0.051668 0.441298 2 H 0.405893 0.464199 -0.040897 -0.002139 0.002195 -0.040894 3 C 0.441292 -0.040897 5.304165 0.389712 0.397111 -0.106040 4 H -0.046113 -0.002139 0.389712 0.470942 -0.023618 0.003066 5 H -0.051668 0.002195 0.397111 -0.023618 0.469695 0.000586 6 C 0.441298 -0.040894 -0.106040 0.003066 0.000586 5.304147 7 H -0.051662 0.002195 0.000588 -0.000016 0.001813 0.397108 8 H -0.046110 -0.002139 0.003065 -0.000058 -0.000016 0.389709 9 C -0.038458 0.000026 -0.036288 0.000512 -0.003745 -0.036293 10 H 0.000026 0.000003 0.000131 -0.000007 0.000266 0.000132 11 C -0.036301 0.000132 0.096380 -0.006578 -0.011852 -0.016857 12 H 0.000512 -0.000007 -0.006576 -0.000047 -0.000246 0.000124 13 H -0.003747 0.000266 -0.011862 -0.000246 0.000524 0.000323 14 C -0.036287 0.000131 -0.016854 0.000124 0.000322 0.096390 15 H -0.003745 0.000266 0.000322 -0.000005 0.000002 -0.011858 16 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006575 7 8 9 10 11 12 1 C -0.051662 -0.046110 -0.038458 0.000026 -0.036301 0.000512 2 H 0.002195 -0.002139 0.000026 0.000003 0.000132 -0.000007 3 C 0.000588 0.003065 -0.036288 0.000131 0.096380 -0.006576 4 H -0.000016 -0.000058 0.000512 -0.000007 -0.006578 -0.000047 5 H 0.001813 -0.000016 -0.003745 0.000266 -0.011852 -0.000246 6 C 0.397108 0.389709 -0.036293 0.000132 -0.016857 0.000124 7 H 0.469703 -0.023620 -0.003745 0.000265 0.000323 -0.000005 8 H -0.023620 0.470953 0.000512 -0.000007 0.000124 0.000000 9 C -0.003745 0.000512 5.272779 0.405891 0.441293 -0.046107 10 H 0.000265 -0.000007 0.405891 0.464207 -0.040899 -0.002139 11 C 0.000323 0.000124 0.441293 -0.040899 5.304157 0.389714 12 H -0.000005 0.000000 -0.046107 -0.002139 0.389714 0.470933 13 H 0.000002 -0.000005 -0.051674 0.002195 0.397114 -0.023617 14 C -0.011859 -0.006577 0.441297 -0.040898 -0.106017 0.003064 15 H 0.000524 -0.000246 -0.051663 0.002195 0.000588 -0.000016 16 H -0.000246 -0.000047 -0.046111 -0.002139 0.003065 -0.000058 13 14 15 16 1 C -0.003747 -0.036287 -0.003745 0.000512 2 H 0.000266 0.000131 0.000266 -0.000007 3 C -0.011862 -0.016854 0.000322 0.000124 4 H -0.000246 0.000124 -0.000005 0.000000 5 H 0.000524 0.000322 0.000002 -0.000005 6 C 0.000323 0.096390 -0.011858 -0.006575 7 H 0.000002 -0.011859 0.000524 -0.000246 8 H -0.000005 -0.006577 -0.000246 -0.000047 9 C -0.051674 0.441297 -0.051663 -0.046111 10 H 0.002195 -0.040898 0.002195 -0.002139 11 C 0.397114 -0.106017 0.000588 0.003065 12 H -0.023617 0.003064 -0.000016 -0.000058 13 H 0.469702 0.000589 0.001812 -0.000016 14 C 0.000589 5.304142 0.397109 0.389711 15 H 0.001812 0.397109 0.469693 -0.023619 16 H -0.000016 0.389711 -0.023619 0.470946 Mulliken atomic charges: 1 1 C -0.248242 2 H 0.210778 3 C -0.414373 4 H 0.214472 5 H 0.218636 6 C -0.414367 7 H 0.218634 8 H 0.214462 9 C -0.248226 10 H 0.210778 11 C -0.414384 12 H 0.214470 13 H 0.218641 14 C -0.414386 15 H 0.218641 16 H 0.214466 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037464 3 C 0.018735 6 C 0.018730 9 C -0.037449 11 C 0.018728 14 C 0.018721 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9758 YY= -35.6217 ZZ= -36.6090 XY= 0.0018 XZ= 1.9068 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2403 YY= 3.1138 ZZ= 2.1265 XY= 0.0018 XZ= 1.9068 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0007 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.0004 XXZ= 0.0011 XZZ= -0.0009 YZZ= 0.0003 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8957 YYYY= -307.7436 ZZZZ= -87.0879 XXXY= 0.0123 XXXZ= 13.5753 YYYX= 0.0025 YYYZ= -0.0017 ZZZX= 2.5979 ZZZY= -0.0011 XXYY= -116.4090 XXZZ= -78.7503 YYZZ= -68.7588 XXYZ= -0.0017 YYXZ= 4.1313 ZZXY= 0.0018 N-N= 2.277239946249D+02 E-N=-9.937210123752D+02 KE= 2.311161588826D+02 1|1|UNPC-CHWS-263|FOpt|RHF|3-21G|C6H10|SB5009|15-Feb-2012|0||# opt=(ca lcfc,modredundant) hf/3-21g geom=connectivity||Title Card Required||0, 1|C,0.0333467942,0.6639371284,0.6757101698|H,0.0628922239,1.7340961704 ,0.5678741978|C,-1.191839209,0.0336657818,0.5776021594|H,-2.097909668, 0.6082771484,0.6308985224|H,-1.2879192507,-0.9930521531,0.8738343365|C ,1.2231115981,-0.0321286333,0.5864521655|H,1.2610044226,-1.0625468082, 0.883048353|H,2.1587197009,0.4923120112,0.6466305874|C,-0.0067941855,- 1.1254806435,-1.6623823982|H,-0.0363956898,-2.1956510013,-1.5546822501 |C,-1.1965256863,-0.4294147064,-1.5730896685|H,-2.1321598712,-0.953796 3711,-1.6333175588|H,-1.2343145314,0.6010168359,-1.8695523207|C,1.2184 79396,-0.4953378569,-1.5642257475|H,1.3147181739,0.5314003847,-1.86031 65061|H,2.124503742,-1.0700591171,-1.6175204318||Version=IA32W-G09RevB .01|State=1-A|HF=-231.6151856|RMSD=4.099e-009|RMSF=3.259e-003|Dipole=- 0.0000263,-0.0000008,0.0000251|Quadrupole=2.3147255,1.6685026,-3.98322 8,-0.0131662,-0.0104989,-1.2347147|PG=C01 [X(C6H10)]||@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:37:06 2012.