Entering Link 1 = C:\G09W\l1.exe PID= 3664. 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 11-Feb-2011 ****************************************** %chk=Z:\Module 3\Chair_TS_Guess_opt_frozen1_mr308.chk %mem=6MW %nprocshared=1 Will use up to 1 processors via shared memory. -------------------------------------------------- # opt=modredundant freq hf/3-21g geom=connectivity -------------------------------------------------- 1/18=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 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; -------------------------------- chair_ts_guess_opt_frozen1_mr308 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0. 0. 1.07564 C 1.22776 0. -0.6486 H 2.1494 0. -0.10064 H 1.28912 0. -1.72082 C -1.22774 0. -0.64864 H -1.28906 0. -1.72087 H -2.14941 0. -0.10073 H -2.10391 -2.31103 -1.11998 C -1.1859 -2.19845 -0.57752 H -1.25354 -2.03341 0.48154 C 0.04514 -2.26301 -1.21662 H 0.05147 -2.4304 -2.27914 C 1.26852 -2.1257 -0.57432 H 1.3235 -1.95703 0.48491 H 2.19301 -2.18366 -1.11435 The following ModRedundant input section has been read: B 3 14 2.2000 F B 6 10 2.2000 F Iteration 1 RMS(Cart)= 0.00187504 RMS(Int)= 0.00816117 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00816115 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00816115 Iteration 1 RMS(Cart)= 0.00149680 RMS(Int)= 0.00652623 Iteration 2 RMS(Cart)= 0.00119545 RMS(Int)= 0.00703000 Iteration 3 RMS(Cart)= 0.00095528 RMS(Int)= 0.00804327 Iteration 4 RMS(Cart)= 0.00076369 RMS(Int)= 0.00912058 Iteration 5 RMS(Cart)= 0.00061074 RMS(Int)= 0.01009909 Iteration 6 RMS(Cart)= 0.00048855 RMS(Int)= 0.01093658 Iteration 7 RMS(Cart)= 0.00039090 RMS(Int)= 0.01163406 Iteration 8 RMS(Cart)= 0.00031282 RMS(Int)= 0.01220671 Iteration 9 RMS(Cart)= 0.00025037 RMS(Int)= 0.01267302 Iteration 10 RMS(Cart)= 0.00020041 RMS(Int)= 0.01305082 Iteration 11 RMS(Cart)= 0.00016044 RMS(Int)= 0.01335591 Iteration 12 RMS(Cart)= 0.00012845 RMS(Int)= 0.01360173 Iteration 13 RMS(Cart)= 0.00010284 RMS(Int)= 0.01379947 Iteration 14 RMS(Cart)= 0.00008235 RMS(Int)= 0.01395837 Iteration 15 RMS(Cart)= 0.00006594 RMS(Int)= 0.01408595 Iteration 16 RMS(Cart)= 0.00005280 RMS(Int)= 0.01418831 Iteration 17 RMS(Cart)= 0.00004228 RMS(Int)= 0.01427041 Iteration 18 RMS(Cart)= 0.00003386 RMS(Int)= 0.01433623 Iteration 19 RMS(Cart)= 0.00002712 RMS(Int)= 0.01438898 Iteration 20 RMS(Cart)= 0.00002171 RMS(Int)= 0.01443125 Iteration 21 RMS(Cart)= 0.00001739 RMS(Int)= 0.01446512 Iteration 22 RMS(Cart)= 0.00001393 RMS(Int)= 0.01449225 Iteration 23 RMS(Cart)= 0.00001115 RMS(Int)= 0.01451398 Iteration 24 RMS(Cart)= 0.00000893 RMS(Int)= 0.01453139 Iteration 25 RMS(Cart)= 0.00000715 RMS(Int)= 0.01454533 Iteration 26 RMS(Cart)= 0.00000573 RMS(Int)= 0.01455649 Iteration 27 RMS(Cart)= 0.00000459 RMS(Int)= 0.01456543 Iteration 28 RMS(Cart)= 0.00000368 RMS(Int)= 0.01457259 Iteration 29 RMS(Cart)= 0.00000294 RMS(Int)= 0.01457832 Iteration 30 RMS(Cart)= 0.00000236 RMS(Int)= 0.01458291 Iteration 31 RMS(Cart)= 0.00000189 RMS(Int)= 0.01458659 Iteration 32 RMS(Cart)= 0.00000151 RMS(Int)= 0.01458953 Iteration 33 RMS(Cart)= 0.00000121 RMS(Int)= 0.01459189 Iteration 34 RMS(Cart)= 0.00000097 RMS(Int)= 0.01459378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3825 estimate D2E/DX2 ! ! R3 R(1,6) 1.3854 estimate D2E/DX2 ! ! R4 R(1,10) 2.5688 estimate D2E/DX2 ! ! R5 R(1,11) 2.4408 estimate D2E/DX2 ! ! R6 R(1,12) 2.582 estimate D2E/DX2 ! ! R7 R(1,14) 2.5758 estimate D2E/DX2 ! ! R8 R(1,15) 2.4223 estimate D2E/DX2 ! ! R9 R(3,4) 1.0609 estimate D2E/DX2 ! ! R10 R(3,5) 1.0631 estimate D2E/DX2 ! ! R11 R(3,12) 2.6509 estimate D2E/DX2 ! ! R12 R(3,14) 2.2 Frozen ! ! R13 R(3,15) 2.3033 estimate D2E/DX2 ! ! R14 R(3,16) 2.4787 estimate D2E/DX2 ! ! R15 R(4,14) 2.3965 estimate D2E/DX2 ! ! R16 R(5,12) 2.6422 estimate D2E/DX2 ! ! R17 R(5,14) 2.4554 estimate D2E/DX2 ! ! R18 R(6,7) 1.0729 estimate D2E/DX2 ! ! R19 R(6,8) 1.0728 estimate D2E/DX2 ! ! R20 R(6,9) 2.5138 estimate D2E/DX2 ! ! R21 R(6,10) 2.2 Frozen ! ! R22 R(6,11) 2.3252 estimate D2E/DX2 ! ! R23 R(6,12) 2.6629 estimate D2E/DX2 ! ! R24 R(7,10) 2.4786 estimate D2E/DX2 ! ! R25 R(7,12) 2.6797 estimate D2E/DX2 ! ! R26 R(8,10) 2.4449 estimate D2E/DX2 ! ! R27 R(9,10) 1.0726 estimate D2E/DX2 ! ! R28 R(10,11) 1.0736 estimate D2E/DX2 ! ! R29 R(10,12) 1.3854 estimate D2E/DX2 ! ! R30 R(12,13) 1.0756 estimate D2E/DX2 ! ! R31 R(12,14) 1.3778 estimate D2E/DX2 ! ! R32 R(14,15) 1.0701 estimate D2E/DX2 ! ! R33 R(14,16) 1.058 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8049 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.9297 estimate D2E/DX2 ! ! A3 A(2,1,10) 102.9261 estimate D2E/DX2 ! ! A4 A(2,1,11) 78.5736 estimate D2E/DX2 ! ! A5 A(2,1,12) 117.9388 estimate D2E/DX2 ! ! A6 A(2,1,14) 102.81 estimate D2E/DX2 ! ! A7 A(2,1,15) 78.5494 estimate D2E/DX2 ! ! A8 A(3,1,6) 124.2592 estimate D2E/DX2 ! ! A9 A(3,1,10) 108.6372 estimate D2E/DX2 ! ! A10 A(3,1,11) 124.2087 estimate D2E/DX2 ! ! A11 A(6,1,14) 108.9076 estimate D2E/DX2 ! ! A12 A(6,1,15) 124.4352 estimate D2E/DX2 ! ! A13 A(10,1,14) 56.7595 estimate D2E/DX2 ! ! A14 A(10,1,15) 65.8442 estimate D2E/DX2 ! ! A15 A(11,1,12) 50.5208 estimate D2E/DX2 ! ! A16 A(11,1,14) 65.8614 estimate D2E/DX2 ! ! A17 A(11,1,15) 63.5616 estimate D2E/DX2 ! ! A18 A(12,1,15) 50.2903 estimate D2E/DX2 ! ! A19 A(1,3,4) 121.3317 estimate D2E/DX2 ! ! A20 A(1,3,5) 120.5518 estimate D2E/DX2 ! ! A21 A(1,3,16) 114.1198 estimate D2E/DX2 ! ! A22 A(4,3,5) 118.0182 estimate D2E/DX2 ! ! A23 A(4,3,12) 118.5023 estimate D2E/DX2 ! ! A24 A(4,3,15) 72.805 estimate D2E/DX2 ! ! A25 A(4,3,16) 75.6135 estimate D2E/DX2 ! ! A26 A(5,3,15) 117.9545 estimate D2E/DX2 ! ! A27 A(5,3,16) 77.1809 estimate D2E/DX2 ! ! A28 A(12,3,15) 50.3624 estimate D2E/DX2 ! ! A29 A(12,3,16) 48.9859 estimate D2E/DX2 ! ! A30 A(15,3,16) 44.5915 estimate D2E/DX2 ! ! A31 A(1,6,7) 121.1369 estimate D2E/DX2 ! ! A32 A(1,6,8) 121.4033 estimate D2E/DX2 ! ! A33 A(1,6,9) 113.6492 estimate D2E/DX2 ! ! A34 A(7,6,8) 117.4596 estimate D2E/DX2 ! ! A35 A(7,6,9) 77.9777 estimate D2E/DX2 ! ! A36 A(7,6,11) 118.9096 estimate D2E/DX2 ! ! A37 A(8,6,9) 78.0963 estimate D2E/DX2 ! ! A38 A(8,6,11) 74.9204 estimate D2E/DX2 ! ! A39 A(8,6,12) 121.0831 estimate D2E/DX2 ! ! A40 A(9,6,11) 44.3371 estimate D2E/DX2 ! ! A41 A(9,6,12) 48.9554 estimate D2E/DX2 ! ! A42 A(11,6,12) 50.4389 estimate D2E/DX2 ! ! A43 A(1,10,7) 50.2973 estimate D2E/DX2 ! ! A44 A(1,10,8) 50.6911 estimate D2E/DX2 ! ! A45 A(1,10,9) 126.5714 estimate D2E/DX2 ! ! A46 A(7,10,8) 43.7315 estimate D2E/DX2 ! ! A47 A(7,10,9) 79.7392 estimate D2E/DX2 ! ! A48 A(7,10,11) 108.3253 estimate D2E/DX2 ! ! A49 A(8,10,9) 81.5507 estimate D2E/DX2 ! ! A50 A(8,10,11) 69.1209 estimate D2E/DX2 ! ! A51 A(8,10,12) 119.1001 estimate D2E/DX2 ! ! A52 A(9,10,11) 117.4368 estimate D2E/DX2 ! ! A53 A(9,10,12) 121.4189 estimate D2E/DX2 ! ! A54 A(11,10,12) 121.1442 estimate D2E/DX2 ! ! A55 A(1,12,5) 48.0997 estimate D2E/DX2 ! ! A56 A(1,12,7) 48.1084 estimate D2E/DX2 ! ! A57 A(1,12,13) 126.9298 estimate D2E/DX2 ! ! A58 A(3,12,6) 54.8331 estimate D2E/DX2 ! ! A59 A(3,12,7) 61.5521 estimate D2E/DX2 ! ! A60 A(3,12,10) 104.4513 estimate D2E/DX2 ! ! A61 A(3,12,13) 110.0538 estimate D2E/DX2 ! ! A62 A(5,12,6) 61.5076 estimate D2E/DX2 ! ! A63 A(5,12,7) 57.4565 estimate D2E/DX2 ! ! A64 A(5,12,10) 116.8934 estimate D2E/DX2 ! ! A65 A(5,12,13) 86.8901 estimate D2E/DX2 ! ! A66 A(6,12,13) 110.1824 estimate D2E/DX2 ! ! A67 A(6,12,14) 104.8208 estimate D2E/DX2 ! ! A68 A(7,12,13) 87.0214 estimate D2E/DX2 ! ! A69 A(7,12,14) 117.343 estimate D2E/DX2 ! ! A70 A(10,12,13) 117.9102 estimate D2E/DX2 ! ! A71 A(10,12,14) 124.4879 estimate D2E/DX2 ! ! A72 A(13,12,14) 117.5958 estimate D2E/DX2 ! ! A73 A(1,14,4) 50.7217 estimate D2E/DX2 ! ! A74 A(1,14,5) 50.0164 estimate D2E/DX2 ! ! A75 A(1,14,16) 124.6899 estimate D2E/DX2 ! ! A76 A(4,14,5) 44.0621 estimate D2E/DX2 ! ! A77 A(4,14,12) 118.935 estimate D2E/DX2 ! ! A78 A(4,14,15) 68.2278 estimate D2E/DX2 ! ! A79 A(4,14,16) 79.7791 estimate D2E/DX2 ! ! A80 A(5,14,15) 107.2351 estimate D2E/DX2 ! ! A81 A(5,14,16) 78.4154 estimate D2E/DX2 ! ! A82 A(12,14,15) 120.5437 estimate D2E/DX2 ! ! A83 A(12,14,16) 121.6405 estimate D2E/DX2 ! ! A84 A(15,14,16) 117.7187 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 2.2701 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 178.594 estimate D2E/DX2 ! ! D3 D(2,1,3,16) 89.6256 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.6627 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -2.3388 estimate D2E/DX2 ! ! D6 D(6,1,3,16) -91.3072 estimate D2E/DX2 ! ! D7 D(10,1,3,4) -114.1367 estimate D2E/DX2 ! ! D8 D(10,1,3,5) 62.1871 estimate D2E/DX2 ! ! D9 D(10,1,3,16) -26.7812 estimate D2E/DX2 ! ! D10 D(11,1,3,4) -92.7601 estimate D2E/DX2 ! ! D11 D(11,1,3,5) 83.5638 estimate D2E/DX2 ! ! D12 D(11,1,3,16) -5.4046 estimate D2E/DX2 ! ! D13 D(2,1,6,7) -179.8581 estimate D2E/DX2 ! ! D14 D(2,1,6,8) 0.2796 estimate D2E/DX2 ! ! D15 D(2,1,6,9) -89.9217 estimate D2E/DX2 ! ! D16 D(3,1,6,7) 1.0758 estimate D2E/DX2 ! ! D17 D(3,1,6,8) -178.7865 estimate D2E/DX2 ! ! D18 D(3,1,6,9) 91.0121 estimate D2E/DX2 ! ! D19 D(14,1,6,7) -63.3166 estimate D2E/DX2 ! ! D20 D(14,1,6,8) 116.8211 estimate D2E/DX2 ! ! D21 D(14,1,6,9) 26.6197 estimate D2E/DX2 ! ! D22 D(15,1,6,7) -84.6349 estimate D2E/DX2 ! ! D23 D(15,1,6,8) 95.5028 estimate D2E/DX2 ! ! D24 D(15,1,6,9) 5.3014 estimate D2E/DX2 ! ! D25 D(2,1,10,7) 143.791 estimate D2E/DX2 ! ! D26 D(2,1,10,8) 86.0692 estimate D2E/DX2 ! ! D27 D(2,1,10,9) 118.5171 estimate D2E/DX2 ! ! D28 D(3,1,10,7) -90.5838 estimate D2E/DX2 ! ! D29 D(3,1,10,8) -148.3057 estimate D2E/DX2 ! ! D30 D(3,1,10,9) -115.8577 estimate D2E/DX2 ! ! D31 D(14,1,10,7) -119.2264 estimate D2E/DX2 ! ! D32 D(14,1,10,8) -176.9483 estimate D2E/DX2 ! ! D33 D(14,1,10,9) -144.5003 estimate D2E/DX2 ! ! D34 D(15,1,10,7) -145.2451 estimate D2E/DX2 ! ! D35 D(15,1,10,8) 157.033 estimate D2E/DX2 ! ! D36 D(15,1,10,9) -170.519 estimate D2E/DX2 ! ! D37 D(2,1,12,5) -139.6237 estimate D2E/DX2 ! ! D38 D(2,1,12,7) 139.9352 estimate D2E/DX2 ! ! D39 D(2,1,12,13) -179.664 estimate D2E/DX2 ! ! D40 D(11,1,12,5) 177.0438 estimate D2E/DX2 ! ! D41 D(11,1,12,7) 96.6027 estimate D2E/DX2 ! ! D42 D(11,1,12,13) 137.0035 estimate D2E/DX2 ! ! D43 D(15,1,12,5) -96.7246 estimate D2E/DX2 ! ! D44 D(15,1,12,7) -177.1657 estimate D2E/DX2 ! ! D45 D(15,1,12,13) -136.7649 estimate D2E/DX2 ! ! D46 D(2,1,14,4) -85.7698 estimate D2E/DX2 ! ! D47 D(2,1,14,5) -144.0567 estimate D2E/DX2 ! ! D48 D(2,1,14,16) -118.1101 estimate D2E/DX2 ! ! D49 D(6,1,14,4) 148.3833 estimate D2E/DX2 ! ! D50 D(6,1,14,5) 90.0964 estimate D2E/DX2 ! ! D51 D(6,1,14,16) 116.043 estimate D2E/DX2 ! ! D52 D(10,1,14,4) 177.0343 estimate D2E/DX2 ! ! D53 D(10,1,14,5) 118.7475 estimate D2E/DX2 ! ! D54 D(10,1,14,16) 144.6941 estimate D2E/DX2 ! ! D55 D(11,1,14,4) -156.8328 estimate D2E/DX2 ! ! D56 D(11,1,14,5) 144.8803 estimate D2E/DX2 ! ! D57 D(11,1,14,16) 170.8269 estimate D2E/DX2 ! ! D58 D(4,3,12,6) 145.1053 estimate D2E/DX2 ! ! D59 D(4,3,12,7) 171.2908 estimate D2E/DX2 ! ! D60 D(4,3,12,10) 118.6881 estimate D2E/DX2 ! ! D61 D(4,3,12,13) -113.8196 estimate D2E/DX2 ! ! D62 D(15,3,12,6) 117.5594 estimate D2E/DX2 ! ! D63 D(15,3,12,7) 143.7449 estimate D2E/DX2 ! ! D64 D(15,3,12,10) 91.1422 estimate D2E/DX2 ! ! D65 D(15,3,12,13) -141.3655 estimate D2E/DX2 ! ! D66 D(16,3,12,6) 177.2223 estimate D2E/DX2 ! ! D67 D(16,3,12,7) -156.5922 estimate D2E/DX2 ! ! D68 D(16,3,12,10) 150.8051 estimate D2E/DX2 ! ! D69 D(16,3,12,13) -81.7026 estimate D2E/DX2 ! ! D70 D(14,3,15,1) -112.0882 estimate D2E/DX2 ! ! D71 D(3,5,12,14) -56.5873 estimate D2E/DX2 ! ! D72 D(10,6,11,1) 111.2618 estimate D2E/DX2 ! ! D73 D(8,6,12,3) -144.763 estimate D2E/DX2 ! ! D74 D(8,6,12,5) -170.9784 estimate D2E/DX2 ! ! D75 D(8,6,12,13) 114.4054 estimate D2E/DX2 ! ! D76 D(8,6,12,14) -118.1653 estimate D2E/DX2 ! ! D77 D(9,6,12,3) -177.176 estimate D2E/DX2 ! ! D78 D(9,6,12,5) 156.6086 estimate D2E/DX2 ! ! D79 D(9,6,12,13) 81.9924 estimate D2E/DX2 ! ! D80 D(9,6,12,14) -150.5783 estimate D2E/DX2 ! ! D81 D(11,6,12,3) -117.8953 estimate D2E/DX2 ! ! D82 D(11,6,12,5) -144.1107 estimate D2E/DX2 ! ! D83 D(11,6,12,13) 141.2731 estimate D2E/DX2 ! ! D84 D(11,6,12,14) -91.2976 estimate D2E/DX2 ! ! D85 D(6,7,10,12) -113.3689 estimate D2E/DX2 ! ! D86 D(8,10,12,3) 24.5466 estimate D2E/DX2 ! ! D87 D(8,10,12,5) 3.5778 estimate D2E/DX2 ! ! D88 D(8,10,12,13) -97.9485 estimate D2E/DX2 ! ! D89 D(8,10,12,14) 82.9648 estimate D2E/DX2 ! ! D90 D(9,10,12,3) 122.765 estimate D2E/DX2 ! ! D91 D(9,10,12,5) 101.7962 estimate D2E/DX2 ! ! D92 D(9,10,12,13) 0.2699 estimate D2E/DX2 ! ! D93 D(9,10,12,14) -178.8168 estimate D2E/DX2 ! ! D94 D(11,10,12,3) -57.3924 estimate D2E/DX2 ! ! D95 D(11,10,12,5) -78.3611 estimate D2E/DX2 ! ! D96 D(11,10,12,13) -179.8875 estimate D2E/DX2 ! ! D97 D(11,10,12,14) 1.0259 estimate D2E/DX2 ! ! D98 D(6,12,14,4) -24.6822 estimate D2E/DX2 ! ! D99 D(6,12,14,15) 55.7683 estimate D2E/DX2 ! ! D100 D(6,12,14,16) -120.5646 estimate D2E/DX2 ! ! D101 D(7,12,14,4) -3.7173 estimate D2E/DX2 ! ! D102 D(7,12,14,15) 76.7332 estimate D2E/DX2 ! ! D103 D(7,12,14,16) -99.5997 estimate D2E/DX2 ! ! D104 D(10,12,14,4) -82.8411 estimate D2E/DX2 ! ! D105 D(10,12,14,15) -2.3906 estimate D2E/DX2 ! ! D106 D(10,12,14,16) -178.7234 estimate D2E/DX2 ! ! D107 D(13,12,14,4) 98.0696 estimate D2E/DX2 ! ! D108 D(13,12,14,15) 178.5201 estimate D2E/DX2 ! ! D109 D(13,12,14,16) 2.1872 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003447 0.007922 -0.001207 2 1 0 0.004546 0.006280 1.074430 3 6 0 1.225323 0.036260 -0.647278 4 1 0 2.136765 0.019909 -0.104643 5 1 0 1.275807 0.016564 -1.709025 6 6 0 -1.221206 0.000171 -0.648865 7 1 0 -1.282310 -0.000898 -1.720006 8 1 0 -2.143377 -0.002785 -0.100779 9 1 0 -2.097616 -2.308109 -1.121024 10 6 0 -1.179158 -2.198283 -0.577985 11 1 0 -1.247143 -2.032107 0.480514 12 6 0 0.049222 -2.270765 -1.214451 13 1 0 0.056642 -2.437110 -2.277124 14 6 0 1.265846 -2.162210 -0.576905 15 1 0 1.313481 -1.973015 0.475307 16 1 0 2.178087 -2.204517 -1.111082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.382459 2.110799 0.000000 4 H 2.135858 2.436546 1.060871 0.000000 5 H 2.129699 3.060038 1.063129 1.820797 0.000000 6 C 1.385387 2.114770 2.446796 3.401843 2.712800 7 H 2.146513 3.076511 2.727700 3.781521 2.558200 8 H 2.149158 2.448423 3.412964 4.280204 3.778578 9 H 3.321513 3.820406 4.094194 4.937882 4.138820 10 C 2.568768 2.998621 3.283217 4.017434 3.494518 11 H 2.440850 2.464647 3.415135 4.000502 3.918726 12 C 2.581951 3.228917 2.650899 3.291914 2.642156 13 H 3.340780 4.147986 3.184302 3.883752 2.798146 14 C 2.575763 3.003354 2.199970 2.396493 2.455372 15 H 2.422264 2.447420 2.303292 2.232910 2.954852 16 H 3.294809 3.793200 2.478701 2.441864 2.470799 6 7 8 9 10 6 C 0.000000 7 H 1.072882 0.000000 8 H 1.072757 1.833940 0.000000 9 H 2.513798 2.519271 2.521410 0.000000 10 C 2.199998 2.478579 2.444924 1.072621 0.000000 11 H 2.325150 2.994885 2.293313 1.834231 1.073619 12 C 2.662898 2.679712 3.345368 2.149194 1.385374 13 H 3.197571 2.835190 3.937321 2.448272 2.114548 14 C 3.296437 3.531437 4.063572 3.410312 2.445271 15 H 3.403214 3.930238 4.020391 3.781024 2.715404 16 H 4.077927 4.147418 4.954128 4.276969 3.399313 11 12 13 14 15 11 H 0.000000 12 C 2.147191 0.000000 13 H 3.077085 1.075639 0.000000 14 C 2.729501 1.377833 2.104398 0.000000 15 H 2.561311 2.131265 3.061193 1.070147 0.000000 16 H 3.780887 2.132403 2.431930 1.057978 1.821473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164356 -1.197660 -0.361510 2 1 0 -0.192839 -1.422652 -1.412969 3 6 0 1.063390 -1.234828 0.272879 4 1 0 1.955209 -1.441879 -0.263065 5 1 0 1.145179 -0.998207 1.306109 6 6 0 -1.361448 -0.907766 0.272706 7 1 0 -1.392351 -0.673936 1.319341 8 1 0 -2.291861 -0.910333 -0.261272 9 1 0 -1.950767 1.535833 0.246113 10 6 0 -1.066632 1.205432 -0.263452 11 1 0 -1.182699 0.829454 -1.262364 12 6 0 0.179002 1.263291 0.340128 13 1 0 0.235072 1.647535 1.343230 14 6 0 1.356709 0.878676 -0.262783 15 1 0 1.352940 0.467899 -1.250944 16 1 0 2.282129 0.923416 0.248015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4352147 4.1420047 2.5054162 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 232.3324762028 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) = -231.568177434 A.U. after 14 cycles Convg = 0.1511D-08 -V/T = 2.0010 ********************************************************************** 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 -- -11.17138 -11.16997 -11.16744 -11.16669 -11.15585 Alpha occ. eigenvalues -- -11.15083 -1.10368 -1.02961 -0.95675 -0.87348 Alpha occ. eigenvalues -- -0.76383 -0.75757 -0.65696 -0.64176 -0.61864 Alpha occ. eigenvalues -- -0.58295 -0.54346 -0.51989 -0.50331 -0.50046 Alpha occ. eigenvalues -- -0.48421 -0.29335 -0.27932 Alpha virt. eigenvalues -- 0.13428 0.19128 0.26631 0.27596 0.28371 Alpha virt. eigenvalues -- 0.29498 0.33129 0.34640 0.37269 0.37379 Alpha virt. eigenvalues -- 0.38550 0.39540 0.42822 0.52938 0.56074 Alpha virt. eigenvalues -- 0.57521 0.61341 0.89507 0.89754 0.90942 Alpha virt. eigenvalues -- 0.93867 0.96511 1.00763 1.04066 1.05493 Alpha virt. eigenvalues -- 1.06545 1.08884 1.11808 1.16987 1.18306 Alpha virt. eigenvalues -- 1.22316 1.29775 1.31176 1.32773 1.35136 Alpha virt. eigenvalues -- 1.36273 1.37337 1.41719 1.43064 1.43519 Alpha virt. eigenvalues -- 1.49421 1.54942 1.61500 1.64901 1.71911 Alpha virt. eigenvalues -- 1.78874 1.83267 2.15145 2.18470 2.26729 Alpha virt. eigenvalues -- 2.75699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.374582 0.404318 0.464157 -0.048750 -0.052168 0.453809 2 H 0.404318 0.454119 -0.039394 -0.001309 0.001947 -0.038797 3 C 0.464157 -0.039394 5.359975 0.394646 0.399563 -0.094694 4 H -0.048750 -0.001309 0.394646 0.454385 -0.020139 0.002488 5 H -0.052168 0.001947 0.399563 -0.020139 0.452011 0.001550 6 C 0.453809 -0.038797 -0.094694 0.002488 0.001550 5.349299 7 H -0.050792 0.001854 0.001631 0.000009 0.001431 0.398236 8 H -0.047724 -0.001323 0.002427 -0.000047 0.000004 0.393225 9 H 0.000954 0.000000 0.000067 0.000000 0.000001 -0.004090 10 C -0.062654 0.000104 -0.015788 0.000109 0.000473 0.051156 11 H -0.007895 0.000844 0.000535 -0.000007 0.000017 -0.019557 12 C -0.098864 0.001036 -0.052953 0.000907 -0.002373 -0.050607 13 H 0.000609 0.000003 0.000461 -0.000009 0.000448 0.000426 14 C -0.061748 0.000123 0.034372 -0.007967 -0.010502 -0.014992 15 H -0.008097 0.000897 -0.019945 -0.001017 0.001161 0.000528 16 H 0.001026 0.000001 -0.003919 -0.000800 -0.000503 0.000056 7 8 9 10 11 12 1 C -0.050792 -0.047724 0.000954 -0.062654 -0.007895 -0.098864 2 H 0.001854 -0.001323 0.000000 0.000104 0.000844 0.001036 3 C 0.001631 0.002427 0.000067 -0.015788 0.000535 -0.052953 4 H 0.000009 -0.000047 0.000000 0.000109 -0.000007 0.000907 5 H 0.001431 0.000004 0.000001 0.000473 0.000017 -0.002373 6 C 0.398236 0.393225 -0.004090 0.051156 -0.019557 -0.050607 7 H 0.452749 -0.020087 -0.000462 -0.010305 0.001039 -0.002209 8 H -0.020087 0.455758 -0.000611 -0.007693 -0.000820 0.000855 9 H -0.000462 -0.000611 0.452080 0.392270 -0.020637 -0.045867 10 C -0.010305 -0.007693 0.392270 5.361271 0.402724 0.452879 11 H 0.001039 -0.000820 -0.020637 0.402724 0.463953 -0.051589 12 C -0.002209 0.000855 -0.045867 0.452879 -0.051589 5.333039 13 H 0.000404 -0.000007 -0.001425 -0.037806 0.001842 0.405852 14 C 0.000429 0.000093 0.002406 -0.095795 0.002112 0.460504 15 H 0.000016 -0.000007 0.000009 0.001889 0.001371 -0.052881 16 H 0.000001 0.000000 -0.000045 0.002457 0.000013 -0.046972 13 14 15 16 1 C 0.000609 -0.061748 -0.008097 0.001026 2 H 0.000003 0.000123 0.000897 0.000001 3 C 0.000461 0.034372 -0.019945 -0.003919 4 H -0.000009 -0.007967 -0.001017 -0.000800 5 H 0.000448 -0.010502 0.001161 -0.000503 6 C 0.000426 -0.014992 0.000528 0.000056 7 H 0.000404 0.000429 0.000016 0.000001 8 H -0.000007 0.000093 -0.000007 0.000000 9 H -0.001425 0.002406 0.000009 -0.000045 10 C -0.037806 -0.095795 0.001889 0.002457 11 H 0.001842 0.002112 0.001371 0.000013 12 C 0.405852 0.460504 -0.052881 -0.046972 13 H 0.453645 -0.039448 0.001968 -0.001436 14 C -0.039448 5.368795 0.403949 0.393576 15 H 0.001968 0.403949 0.465148 -0.020903 16 H -0.001436 0.393576 -0.020903 0.449515 Mulliken atomic charges: 1 1 C -0.260763 2 H 0.215579 3 C -0.431142 4 H 0.227500 5 H 0.227079 6 C -0.428037 7 H 0.226055 8 H 0.225957 9 H 0.225351 10 C -0.435291 11 H 0.226055 12 C -0.250755 13 H 0.214472 14 C -0.435908 15 H 0.225914 16 H 0.227933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045184 3 C 0.023438 6 C 0.023974 10 C 0.016115 12 C -0.036282 14 C 0.017938 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 564.7393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0249 Y= -0.0484 Z= 0.0670 Tot= 0.0863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1793 YY= -46.6566 ZZ= -36.5331 XY= -1.5254 XZ= 0.3461 YZ= 2.4952 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2771 YY= -7.2003 ZZ= 2.9232 XY= -1.5254 XZ= 0.3461 YZ= 2.4952 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0990 YYY= 1.4625 ZZZ= 0.4950 XYY= -0.3058 XXY= 0.0550 XXZ= 0.1967 XZZ= -0.1379 YZZ= -0.7914 YYZ= 1.4619 XYZ= 0.2762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.9542 YYYY= -394.7752 ZZZZ= -90.8331 XXXY= -5.8077 XXXZ= 2.5808 YYYX= -6.9877 YYYZ= 11.6681 ZZZX= 0.7214 ZZZY= 5.1849 XXYY= -116.1354 XXZZ= -69.8927 YYZZ= -73.8602 XXYZ= 6.1038 YYXZ= -0.0909 ZZXY= -0.7129 N-N= 2.323324762028D+02 E-N=-1.002943835490D+03 KE= 2.313253830237D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603771 0.082450553 -0.002819371 2 1 -0.000394188 -0.000951043 0.000443406 3 6 -0.025777280 -0.035321169 0.011658170 4 1 0.007671281 0.012806222 0.003476651 5 1 0.002056538 0.014580321 -0.006260991 6 6 0.015861131 -0.037557831 0.008467378 7 1 -0.000596738 0.013243604 0.001455683 8 1 0.000541410 0.010210614 -0.000815283 9 1 0.000569593 -0.007903645 0.001589597 10 6 0.012219288 0.036319080 -0.011239018 11 1 -0.001282433 -0.021922339 -0.000452922 12 6 -0.000705310 -0.068171016 0.002353590 13 1 -0.000784175 0.000817250 -0.000545238 14 6 -0.023520552 0.034699990 -0.006032352 15 1 0.003538216 -0.023003771 0.002677801 16 1 0.009999447 -0.010296823 -0.003957102 ------------------------------------------------------------------- Cartesian Forces: Max 0.082450553 RMS 0.020779156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011629114 RMS 0.003118376 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 38787 IAlg= 4 N= 226 NDim= 226 NE2= 25969 trying DSYEV. Eigenvalues --- 0.02034 0.02048 0.02515 0.02871 0.03510 Eigenvalues --- 0.03853 0.03935 0.04204 0.04257 0.04441 Eigenvalues --- 0.04753 0.04788 0.04922 0.05232 0.05366 Eigenvalues --- 0.05643 0.05792 0.06234 0.06331 0.06664 Eigenvalues --- 0.06772 0.08227 0.08724 0.09282 0.09905 Eigenvalues --- 0.10121 0.25555 0.26150 0.26564 0.27144 Eigenvalues --- 0.28294 0.29291 0.30405 0.30784 0.31882 Eigenvalues --- 0.32437 0.32996 0.33693 0.36526 0.36526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.17564964D-02 EMin= 2.03393740D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.01174344 RMS(Int)= 0.00031320 Iteration 2 RMS(Cart)= 0.00017566 RMS(Int)= 0.00024917 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024917 Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00003803 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00004094 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00004682 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00005310 Iteration 5 RMS(Cart)= 0.00000380 RMS(Int)= 0.00005882 Iteration 6 RMS(Cart)= 0.00000304 RMS(Int)= 0.00006373 Iteration 7 RMS(Cart)= 0.00000244 RMS(Int)= 0.00006782 Iteration 8 RMS(Cart)= 0.00000196 RMS(Int)= 0.00007119 Iteration 9 RMS(Cart)= 0.00000157 RMS(Int)= 0.00007394 Iteration 10 RMS(Cart)= 0.00000126 RMS(Int)= 0.00007617 Iteration 11 RMS(Cart)= 0.00000101 RMS(Int)= 0.00007797 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.00007943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00044 0.00000 0.00083 0.00083 2.03349 R2 2.61247 -0.01141 0.00000 -0.02000 -0.01976 2.59270 R3 2.61800 -0.01057 0.00000 -0.01774 -0.01752 2.60048 R4 4.85427 0.00185 0.00000 0.05815 0.05785 4.91211 R5 4.61254 0.00623 0.00000 0.10366 0.10338 4.71592 R6 4.87918 0.01163 0.00000 0.11284 0.11249 4.99167 R7 4.86749 0.00116 0.00000 0.05401 0.05370 4.92118 R8 4.57742 0.00710 0.00000 0.11003 0.10959 4.68701 R9 2.00475 0.00491 0.00000 0.01252 0.01258 2.01733 R10 2.00902 0.00382 0.00000 0.01082 0.01100 2.02002 R11 5.00947 0.00050 0.00000 0.04614 0.04598 5.05546 R12 4.15734 -0.00133 0.00000 0.00000 0.00003 4.15737 R13 4.35259 0.00187 0.00000 0.04252 0.04207 4.39466 R14 4.68407 0.00583 0.00000 0.04223 0.04222 4.72629 R15 4.52871 0.00510 0.00000 0.04730 0.04718 4.57590 R16 4.99295 0.00410 0.00000 0.08172 0.08135 5.07430 R17 4.63998 0.00088 0.00000 0.02324 0.02295 4.66293 R18 2.02745 -0.00071 0.00000 -0.00088 -0.00081 2.02664 R19 2.02722 -0.00185 0.00000 -0.00247 -0.00244 2.02477 R20 4.75039 0.00224 0.00000 0.02809 0.02796 4.77835 R21 4.15739 -0.00102 0.00000 0.00000 0.00003 4.15742 R22 4.39390 0.00121 0.00000 0.03574 0.03534 4.42924 R23 5.03215 -0.00024 0.00000 0.04195 0.04179 5.07393 R24 4.68383 -0.00083 0.00000 0.01327 0.01300 4.69684 R25 5.06392 0.00207 0.00000 0.06749 0.06721 5.13113 R26 4.62024 0.00234 0.00000 0.03242 0.03225 4.65249 R27 2.02696 -0.00154 0.00000 -0.00251 -0.00248 2.02448 R28 2.02885 -0.00208 0.00000 -0.00148 -0.00145 2.02740 R29 2.61798 -0.00831 0.00000 -0.01244 -0.01225 2.60572 R30 2.03266 0.00041 0.00000 0.00076 0.00076 2.03342 R31 2.60373 -0.00654 0.00000 -0.00877 -0.00852 2.59521 R32 2.02228 -0.00097 0.00000 0.00206 0.00225 2.02453 R33 1.99929 0.00699 0.00000 0.01670 0.01673 2.01602 A1 2.05608 0.00112 0.00000 0.00128 0.00106 2.05714 A2 2.05826 0.00101 0.00000 -0.00060 -0.00083 2.05743 A3 1.79640 0.00093 0.00000 0.00240 0.00228 1.79868 A4 1.37137 0.00160 0.00000 0.00863 0.00851 1.37988 A5 2.05842 -0.00016 0.00000 -0.00820 -0.00808 2.05034 A6 1.79437 0.00085 0.00000 0.00301 0.00288 1.79725 A7 1.37095 0.00126 0.00000 0.00827 0.00816 1.37911 A8 2.16873 -0.00205 0.00000 0.00013 -0.00091 2.16782 A9 1.89608 -0.00495 0.00000 -0.03056 -0.03058 1.86550 A10 2.16785 -0.00546 0.00000 -0.03878 -0.03861 2.12924 A11 1.90080 -0.00489 0.00000 -0.03133 -0.03135 1.86945 A12 2.17180 -0.00508 0.00000 -0.03815 -0.03797 2.13383 A13 0.99064 -0.00448 0.00000 -0.01801 -0.01786 0.97278 A14 1.14920 -0.00423 0.00000 -0.01997 -0.01967 1.12953 A15 0.88175 -0.00307 0.00000 -0.02088 -0.02052 0.86123 A16 1.14950 -0.00465 0.00000 -0.02170 -0.02141 1.12808 A17 1.10936 -0.00431 0.00000 -0.02021 -0.01978 1.08958 A18 0.87773 -0.00232 0.00000 -0.01828 -0.01796 0.85978 A19 2.11764 -0.00047 0.00000 0.00272 0.00181 2.11945 A20 2.10403 0.00415 0.00000 0.01513 0.01432 2.11834 A21 1.99177 0.00474 0.00000 0.02828 0.02833 2.02009 A22 2.05981 -0.00327 0.00000 -0.01390 -0.01445 2.04536 A23 2.06826 0.00076 0.00000 0.01471 0.01459 2.08285 A24 1.27069 0.00146 0.00000 0.01609 0.01617 1.28685 A25 1.31970 0.00148 0.00000 0.02002 0.01992 1.33962 A26 2.05869 -0.00039 0.00000 0.00585 0.00536 2.06405 A27 1.34706 -0.00129 0.00000 0.00594 0.00578 1.35284 A28 0.87899 -0.00060 0.00000 -0.00506 -0.00518 0.87381 A29 0.85497 -0.00094 0.00000 -0.00702 -0.00705 0.84792 A30 0.77827 -0.00015 0.00000 -0.00789 -0.00797 0.77030 A31 2.11424 0.00329 0.00000 0.00995 0.00927 2.12350 A32 2.11889 -0.00111 0.00000 0.00002 -0.00067 2.11822 A33 1.98355 0.00302 0.00000 0.02621 0.02632 2.00988 A34 2.05006 -0.00220 0.00000 -0.01011 -0.01056 2.03950 A35 1.36097 -0.00021 0.00000 0.00673 0.00661 1.36758 A36 2.07536 -0.00058 0.00000 0.00296 0.00266 2.07802 A37 1.36304 0.00235 0.00000 0.01770 0.01765 1.38069 A38 1.30761 0.00164 0.00000 0.01392 0.01405 1.32166 A39 2.11330 0.00030 0.00000 0.00965 0.00962 2.12292 A40 0.77383 -0.00145 0.00000 -0.00961 -0.00964 0.76419 A41 0.85443 -0.00265 0.00000 -0.01002 -0.00999 0.84444 A42 0.88032 -0.00130 0.00000 -0.00720 -0.00731 0.87302 A43 0.87785 -0.00162 0.00000 -0.00870 -0.00875 0.86910 A44 0.88473 -0.00330 0.00000 -0.01358 -0.01353 0.87120 A45 2.20909 -0.00051 0.00000 0.00520 0.00516 2.21424 A46 0.76326 -0.00116 0.00000 -0.00700 -0.00703 0.75622 A47 1.39171 0.00133 0.00000 0.01388 0.01386 1.40557 A48 1.89063 0.00119 0.00000 0.01619 0.01596 1.90659 A49 1.42333 0.00237 0.00000 0.01610 0.01606 1.43939 A50 1.20639 0.00101 0.00000 0.01483 0.01486 1.22125 A51 2.07869 0.00182 0.00000 0.01867 0.01870 2.09739 A52 2.04966 -0.00155 0.00000 -0.01304 -0.01361 2.03605 A53 2.11916 -0.00204 0.00000 -0.00121 -0.00171 2.11745 A54 2.11436 0.00357 0.00000 0.01410 0.01321 2.12757 A55 0.83950 -0.00193 0.00000 -0.01568 -0.01544 0.82406 A56 0.83965 -0.00257 0.00000 -0.01706 -0.01684 0.82281 A57 2.21534 -0.00088 0.00000 -0.01090 -0.01081 2.20453 A58 0.95702 -0.00495 0.00000 -0.01655 -0.01653 0.94049 A59 1.07429 -0.00408 0.00000 -0.01657 -0.01646 1.05783 A60 1.82302 -0.00529 0.00000 -0.02621 -0.02630 1.79672 A61 1.92080 0.00125 0.00000 0.00243 0.00232 1.92312 A62 1.07351 -0.00354 0.00000 -0.01492 -0.01480 1.05871 A63 1.00281 -0.00324 0.00000 -0.01305 -0.01288 0.98993 A64 2.04017 -0.00398 0.00000 -0.02852 -0.02847 2.01171 A65 1.51652 0.00062 0.00000 0.00533 0.00519 1.52170 A66 1.92305 0.00086 0.00000 0.00071 0.00064 1.92368 A67 1.82947 -0.00552 0.00000 -0.02750 -0.02760 1.80187 A68 1.51881 0.00108 0.00000 0.00539 0.00527 1.52408 A69 2.04802 -0.00488 0.00000 -0.03163 -0.03156 2.01646 A70 2.05792 0.00159 0.00000 0.00042 0.00032 2.05824 A71 2.17272 -0.00379 0.00000 -0.00406 -0.00499 2.16773 A72 2.05243 0.00227 0.00000 0.00433 0.00423 2.05666 A73 0.88526 -0.00217 0.00000 -0.01145 -0.01143 0.87383 A74 0.87295 -0.00078 0.00000 -0.00608 -0.00613 0.86682 A75 2.17625 -0.00069 0.00000 0.00803 0.00793 2.18417 A76 0.76903 0.00047 0.00000 -0.00474 -0.00481 0.76422 A77 2.07581 0.00321 0.00000 0.02213 0.02208 2.09789 A78 1.19080 0.00044 0.00000 0.01453 0.01450 1.20530 A79 1.39241 0.00138 0.00000 0.01706 0.01699 1.40940 A80 1.87160 0.00234 0.00000 0.02069 0.02028 1.89188 A81 1.36861 0.00059 0.00000 0.01405 0.01397 1.38258 A82 2.10388 0.00444 0.00000 0.02033 0.01933 2.12322 A83 2.12303 -0.00161 0.00000 -0.00005 -0.00075 2.12228 A84 2.05458 -0.00244 0.00000 -0.01620 -0.01696 2.03762 D1 0.03962 -0.00508 0.00000 -0.05080 -0.05097 -0.01135 D2 3.11705 0.00232 0.00000 0.02235 0.02265 3.13971 D3 1.56426 -0.00065 0.00000 -0.00811 -0.00819 1.55607 D4 -3.11825 0.00085 0.00000 0.00897 0.00909 -3.10916 D5 -0.04082 0.00825 0.00000 0.08212 0.08272 0.04190 D6 -1.59361 0.00528 0.00000 0.05166 0.05187 -1.54174 D7 -1.99206 -0.00325 0.00000 -0.03161 -0.03186 -2.02392 D8 1.08537 0.00414 0.00000 0.04153 0.04176 1.12713 D9 -0.46742 0.00118 0.00000 0.01108 0.01091 -0.45651 D10 -1.61897 -0.00484 0.00000 -0.04049 -0.04048 -1.65945 D11 1.45846 0.00256 0.00000 0.03266 0.03314 1.49161 D12 -0.09433 -0.00041 0.00000 0.00220 0.00229 -0.09203 D13 -3.13912 -0.00252 0.00000 -0.02024 -0.02051 3.12356 D14 0.00488 0.00479 0.00000 0.04653 0.04661 0.05150 D15 -1.56943 0.00048 0.00000 0.00833 0.00832 -1.56111 D16 0.01878 -0.00846 0.00000 -0.08010 -0.08060 -0.06182 D17 -3.12041 -0.00115 0.00000 -0.01333 -0.01347 -3.13389 D18 1.58846 -0.00546 0.00000 -0.05153 -0.05176 1.53670 D19 -1.10508 -0.00449 0.00000 -0.04063 -0.04074 -1.14582 D20 2.03891 0.00282 0.00000 0.02614 0.02638 2.06530 D21 0.46460 -0.00148 0.00000 -0.01206 -0.01191 0.45270 D22 -1.47716 -0.00308 0.00000 -0.03222 -0.03253 -1.50968 D23 1.66684 0.00422 0.00000 0.03455 0.03460 1.70143 D24 0.09253 -0.00008 0.00000 -0.00365 -0.00369 0.08883 D25 2.50963 0.00021 0.00000 -0.00297 -0.00303 2.50660 D26 1.50219 -0.00045 0.00000 -0.00353 -0.00359 1.49860 D27 2.06851 -0.00088 0.00000 -0.00606 -0.00603 2.06248 D28 -1.58099 -0.00053 0.00000 -0.01609 -0.01609 -1.59707 D29 -2.58842 -0.00118 0.00000 -0.01665 -0.01665 -2.60507 D30 -2.02210 -0.00161 0.00000 -0.01918 -0.01909 -2.04119 D31 -2.08089 -0.00002 0.00000 -0.00357 -0.00371 -2.08460 D32 -3.08833 -0.00068 0.00000 -0.00413 -0.00427 -3.09260 D33 -2.52201 -0.00111 0.00000 -0.00666 -0.00671 -2.52872 D34 -2.53501 -0.00051 0.00000 -0.00260 -0.00268 -2.53768 D35 2.74074 -0.00117 0.00000 -0.00316 -0.00324 2.73750 D36 -2.97612 -0.00160 0.00000 -0.00568 -0.00568 -2.98180 D37 -2.43689 -0.00112 0.00000 0.00071 0.00083 -2.43607 D38 2.44233 0.00047 0.00000 -0.00398 -0.00405 2.43828 D39 -3.13573 -0.00043 0.00000 -0.00307 -0.00305 -3.13878 D40 3.09000 0.00030 0.00000 0.00255 0.00247 3.09247 D41 1.68603 0.00188 0.00000 -0.00215 -0.00240 1.68363 D42 2.39116 0.00098 0.00000 -0.00124 -0.00140 2.38976 D43 -1.68816 -0.00203 0.00000 0.00234 0.00264 -1.68552 D44 -3.09212 -0.00044 0.00000 -0.00235 -0.00224 -3.09436 D45 -2.38700 -0.00135 0.00000 -0.00144 -0.00123 -2.38823 D46 -1.49697 0.00122 0.00000 0.00328 0.00329 -1.49368 D47 -2.51426 -0.00081 0.00000 0.00162 0.00168 -2.51259 D48 -2.06141 0.00102 0.00000 0.00464 0.00459 -2.05682 D49 2.58978 0.00211 0.00000 0.01877 0.01869 2.60847 D50 1.57248 0.00008 0.00000 0.01711 0.01708 1.58956 D51 2.02533 0.00191 0.00000 0.02013 0.02000 2.04533 D52 3.08983 0.00130 0.00000 0.00494 0.00500 3.09483 D53 2.07253 -0.00073 0.00000 0.00328 0.00339 2.07592 D54 2.52539 0.00110 0.00000 0.00630 0.00631 2.53169 D55 -2.73725 0.00166 0.00000 0.00345 0.00351 -2.73373 D56 2.52864 -0.00037 0.00000 0.00179 0.00190 2.53054 D57 2.98149 0.00146 0.00000 0.00481 0.00482 2.98631 D58 2.53257 0.00113 0.00000 0.00297 0.00301 2.53558 D59 2.98959 0.00186 0.00000 0.00195 0.00205 2.99164 D60 2.07150 0.00103 0.00000 0.01366 0.01358 2.08508 D61 -1.98653 0.00025 0.00000 -0.00159 -0.00160 -1.98813 D62 2.05180 0.00050 0.00000 0.00951 0.00952 2.06132 D63 2.50882 0.00123 0.00000 0.00849 0.00856 2.51738 D64 1.59073 0.00039 0.00000 0.02020 0.02009 1.61082 D65 -2.46729 -0.00039 0.00000 0.00495 0.00491 -2.46238 D66 3.09311 0.00103 0.00000 0.00428 0.00423 3.09735 D67 -2.73305 0.00175 0.00000 0.00326 0.00327 -2.72977 D68 2.63205 0.00092 0.00000 0.01496 0.01480 2.64685 D69 -1.42598 0.00014 0.00000 -0.00029 -0.00037 -1.42635 D70 -1.95631 -0.00046 0.00000 0.00122 0.00140 -1.95491 D71 -0.98763 -0.00011 0.00000 0.00063 0.00040 -0.98723 D72 1.94189 0.00122 0.00000 0.00380 0.00354 1.94542 D73 -2.52659 -0.00059 0.00000 -0.00214 -0.00222 -2.52881 D74 -2.98414 -0.00207 0.00000 -0.00245 -0.00257 -2.98671 D75 1.99675 -0.00040 0.00000 -0.00075 -0.00078 1.99598 D76 -2.06237 -0.00074 0.00000 -0.01329 -0.01319 -2.07556 D77 -3.09230 0.00015 0.00000 -0.00232 -0.00236 -3.09466 D78 2.73334 -0.00134 0.00000 -0.00263 -0.00271 2.73063 D79 1.43104 0.00034 0.00000 -0.00093 -0.00091 1.43012 D80 -2.62809 -0.00001 0.00000 -0.01347 -0.01332 -2.64141 D81 -2.05766 -0.00003 0.00000 -0.00755 -0.00760 -2.06526 D82 -2.51521 -0.00151 0.00000 -0.00787 -0.00795 -2.52316 D83 2.46568 0.00016 0.00000 -0.00617 -0.00616 2.45952 D84 -1.59344 -0.00018 0.00000 -0.01871 -0.01857 -1.61201 D85 -1.97866 -0.00044 0.00000 -0.00012 0.00010 -1.97856 D86 0.42842 -0.00067 0.00000 -0.01193 -0.01181 0.41661 D87 0.06244 0.00011 0.00000 -0.00583 -0.00585 0.05659 D88 -1.70952 0.00088 0.00000 0.00539 0.00544 -1.70408 D89 1.44801 -0.00461 0.00000 -0.04711 -0.04706 1.40095 D90 2.14265 0.00244 0.00000 0.02187 0.02202 2.16467 D91 1.77668 0.00322 0.00000 0.02798 0.02797 1.80465 D92 0.00471 0.00399 0.00000 0.03920 0.03927 0.04398 D93 -3.12094 -0.00150 0.00000 -0.01330 -0.01323 -3.13417 D94 -1.00169 -0.00461 0.00000 -0.04729 -0.04756 -1.04925 D95 -1.36766 -0.00384 0.00000 -0.04119 -0.04161 -1.40927 D96 -3.13963 -0.00307 0.00000 -0.02997 -0.03031 3.11324 D97 0.01790 -0.00856 0.00000 -0.08247 -0.08281 -0.06490 D98 -0.43079 0.00071 0.00000 0.01156 0.01137 -0.41942 D99 0.97334 0.00494 0.00000 0.05027 0.05068 1.02402 D100 -2.10425 -0.00229 0.00000 -0.02603 -0.02616 -2.13041 D101 -0.06488 -0.00076 0.00000 0.00408 0.00409 -0.06079 D102 1.33925 0.00347 0.00000 0.04279 0.04340 1.38264 D103 -1.73834 -0.00377 0.00000 -0.03350 -0.03344 -1.77178 D104 -1.44585 0.00442 0.00000 0.04584 0.04577 -1.40008 D105 -0.04172 0.00864 0.00000 0.08455 0.08507 0.04335 D106 -3.11931 0.00141 0.00000 0.00825 0.00824 -3.11107 D107 1.71164 -0.00105 0.00000 -0.00647 -0.00665 1.70499 D108 3.11576 0.00318 0.00000 0.03223 0.03265 -3.13477 D109 0.03817 -0.00406 0.00000 -0.04406 -0.04418 -0.00600 Item Value Threshold Converged? Maximum Force 0.012025 0.000450 NO RMS Force 0.003122 0.000300 NO Maximum Displacement 0.070614 0.001800 NO RMS Displacement 0.011761 0.001200 NO Predicted change in Energy=-1.182890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002143 0.043376 0.000730 2 1 0 0.002124 0.043647 1.076806 3 6 0 1.215048 0.036670 -0.640518 4 1 0 2.132977 0.042189 -0.095553 5 1 0 1.280439 0.034327 -1.707461 6 6 0 -1.213440 -0.000037 -0.642827 7 1 0 -1.284839 0.013620 -1.712814 8 1 0 -2.134768 0.014441 -0.096039 9 1 0 -2.091952 -2.321500 -1.125347 10 6 0 -1.174470 -2.198972 -0.585976 11 1 0 -1.254624 -2.059860 0.474795 12 6 0 0.047185 -2.300034 -1.217388 13 1 0 0.052819 -2.465483 -2.280617 14 6 0 1.257585 -2.162164 -0.583392 15 1 0 1.323410 -2.001649 0.473804 16 1 0 2.178718 -2.221262 -1.118325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076077 0.000000 3 C 1.372000 2.102483 0.000000 4 H 2.133009 2.432070 1.067525 0.000000 5 H 2.133551 3.063711 1.068948 1.823494 0.000000 6 C 1.376115 2.106334 2.428767 3.391136 2.711837 7 H 2.143231 3.072321 2.720255 3.781245 2.565367 8 H 2.139297 2.437771 3.393851 4.267836 3.776336 9 H 3.353494 3.850786 4.090510 4.949498 4.154732 10 C 2.599378 3.029614 3.272746 4.025236 3.503132 11 H 2.495557 2.523208 3.426170 4.027376 3.946443 12 C 2.641479 3.279969 2.675232 3.330924 2.685206 13 H 3.391384 4.191729 3.209591 3.923007 2.843345 14 C 2.604178 3.032828 2.199987 2.421461 2.467515 15 H 2.480257 2.508515 2.325553 2.270868 2.984119 16 H 3.334419 3.832229 2.501042 2.484223 2.498333 6 7 8 9 10 6 C 0.000000 7 H 1.072453 0.000000 8 H 1.071463 1.826565 0.000000 9 H 2.528596 2.539554 2.553023 0.000000 10 C 2.200014 2.485459 2.461992 1.071310 0.000000 11 H 2.343853 3.014277 2.324485 1.824836 1.072852 12 C 2.685011 2.715277 3.372705 2.141224 1.378889 13 H 3.219346 2.873618 3.963324 2.440373 2.109282 14 C 3.283945 3.531792 4.059949 3.396837 2.432335 15 H 3.418907 3.955448 4.043308 3.784743 2.720565 16 H 4.082484 4.164654 4.964836 4.271852 3.395256 11 12 13 14 15 11 H 0.000000 12 C 2.148458 0.000000 13 H 3.076724 1.076040 0.000000 14 C 2.727897 1.373327 2.103340 0.000000 15 H 2.578691 2.139605 3.068611 1.071336 0.000000 16 H 3.788393 2.135287 2.435162 1.066833 1.820620 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 -1.018876 -0.715565 -0.350469 2 1 0 -1.209184 -0.851171 -1.400866 3 6 0 -0.186946 -1.611927 0.271472 4 1 0 0.252306 -2.426082 -0.261275 5 1 0 0.041832 -1.529150 1.312365 6 6 0 -1.585869 0.373500 0.270939 7 1 0 -1.449633 0.558098 1.318564 8 1 0 -2.235757 1.041476 -0.257727 9 1 0 -0.185159 2.478464 0.240309 10 6 0 0.162472 1.598152 -0.261597 11 1 0 -0.181841 1.449516 -1.266768 12 6 0 1.072279 0.747684 0.330257 13 1 0 1.393984 0.972030 1.332273 14 6 0 1.563365 -0.390253 -0.261319 15 1 0 1.288647 -0.668797 -1.258667 16 1 0 2.246259 -1.033928 0.246098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4801595 4.0635144 2.4845815 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 231.9731708281 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) = -231.582115874 A.U. after 15 cycles Convg = 0.2516D-08 -V/T = 2.0011 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 -0.000619709 0.066851433 0.002805994 2 1 -0.000240128 -0.000232203 0.000205929 3 6 -0.008718428 -0.032937193 0.004636018 4 1 0.003065619 0.011387835 0.001170504 5 1 0.000458761 0.012697020 -0.001677135 6 6 0.006208052 -0.034789298 0.003699958 7 1 0.000359208 0.011541381 0.001030715 8 1 -0.000424511 0.008967407 -0.000062525 9 1 -0.000425271 -0.006908820 0.000464924 10 6 0.004987441 0.033711667 -0.007173920 11 1 0.000370828 -0.018980405 -0.000248441 12 6 0.000002171 -0.055405766 0.000736258 13 1 -0.000358803 0.000665717 -0.000041702 14 6 -0.009506914 0.032287528 -0.005544978 15 1 0.001095168 -0.020136249 0.001194436 16 1 0.003746516 -0.008720053 -0.001196034 ------------------------------------------------------------------- Cartesian Forces: Max 0.066851433 RMS 0.016954364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009061203 RMS 0.002194578 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= -1.39D-02 DEPred=-1.18D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 4.05D-01 DXNew= 5.0454D-01 1.2149D+00 Trust test= 1.18D+00 RLast= 4.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02290113 RMS(Int)= 0.00202549 Iteration 2 RMS(Cart)= 0.00090990 RMS(Int)= 0.00144536 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00144535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144535 Iteration 1 RMS(Cart)= 0.00005460 RMS(Int)= 0.00021930 Iteration 2 RMS(Cart)= 0.00004372 RMS(Int)= 0.00023614 Iteration 3 RMS(Cart)= 0.00003501 RMS(Int)= 0.00027013 Iteration 4 RMS(Cart)= 0.00002803 RMS(Int)= 0.00030634 Iteration 5 RMS(Cart)= 0.00002245 RMS(Int)= 0.00033928 Iteration 6 RMS(Cart)= 0.00001798 RMS(Int)= 0.00036749 Iteration 7 RMS(Cart)= 0.00001439 RMS(Int)= 0.00039101 Iteration 8 RMS(Cart)= 0.00001152 RMS(Int)= 0.00041033 Iteration 9 RMS(Cart)= 0.00000923 RMS(Int)= 0.00042607 Iteration 10 RMS(Cart)= 0.00000739 RMS(Int)= 0.00043883 Iteration 11 RMS(Cart)= 0.00000592 RMS(Int)= 0.00044914 Iteration 12 RMS(Cart)= 0.00000474 RMS(Int)= 0.00045745 Iteration 13 RMS(Cart)= 0.00000379 RMS(Int)= 0.00046413 Iteration 14 RMS(Cart)= 0.00000304 RMS(Int)= 0.00046950 Iteration 15 RMS(Cart)= 0.00000243 RMS(Int)= 0.00047382 Iteration 16 RMS(Cart)= 0.00000195 RMS(Int)= 0.00047728 Iteration 17 RMS(Cart)= 0.00000156 RMS(Int)= 0.00048006 Iteration 18 RMS(Cart)= 0.00000125 RMS(Int)= 0.00048228 Iteration 19 RMS(Cart)= 0.00000100 RMS(Int)= 0.00048407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03349 0.00021 0.00165 0.00000 0.00165 2.03514 R2 2.59270 -0.00409 -0.03953 0.00000 -0.03780 2.55491 R3 2.60048 -0.00396 -0.03504 0.00000 -0.03347 2.56701 R4 4.91211 0.00232 0.11569 0.00000 0.11387 5.02598 R5 4.71592 0.00519 0.20676 0.00000 0.20507 4.92099 R6 4.99167 0.00906 0.22498 0.00000 0.22307 5.21474 R7 4.92118 0.00215 0.10739 0.00000 0.10563 5.02681 R8 4.68701 0.00574 0.21918 0.00000 0.21646 4.90347 R9 2.01733 0.00159 0.02515 0.00000 0.02552 2.04285 R10 2.02002 0.00081 0.02199 0.00000 0.02310 2.04312 R11 5.05546 0.00152 0.09197 0.00000 0.09107 5.14653 R12 4.15737 -0.00149 0.00006 0.00000 0.00001 4.15738 R13 4.39466 0.00175 0.08413 0.00000 0.08141 4.47606 R14 4.72629 0.00279 0.08444 0.00000 0.08422 4.81051 R15 4.57590 0.00330 0.09437 0.00000 0.09359 4.66949 R16 5.07430 0.00336 0.16270 0.00000 0.16057 5.23487 R17 4.66293 0.00010 0.04589 0.00000 0.04412 4.70705 R18 2.02664 -0.00062 -0.00162 0.00000 -0.00118 2.02547 R19 2.02477 -0.00033 -0.00489 0.00000 -0.00467 2.02010 R20 4.77835 0.00117 0.05593 0.00000 0.05500 4.83335 R21 4.15742 -0.00183 0.00006 0.00000 0.00001 4.15743 R22 4.42924 0.00102 0.07069 0.00000 0.06839 4.49763 R23 5.07393 0.00090 0.08358 0.00000 0.08262 5.15655 R24 4.69684 -0.00082 0.02600 0.00000 0.02440 4.72123 R25 5.13113 0.00223 0.13442 0.00000 0.13282 5.26395 R26 4.65249 0.00160 0.06451 0.00000 0.06339 4.71588 R27 2.02448 0.00015 -0.00495 0.00000 -0.00471 2.01978 R28 2.02740 -0.00177 -0.00290 0.00000 -0.00252 2.02488 R29 2.60572 -0.00348 -0.02451 0.00000 -0.02320 2.58253 R30 2.03342 -0.00006 0.00151 0.00000 0.00151 2.03493 R31 2.59521 -0.00289 -0.01703 0.00000 -0.01528 2.57993 R32 2.02453 -0.00132 0.00449 0.00000 0.00581 2.03034 R33 2.01602 0.00253 0.03347 0.00000 0.03365 2.04967 A1 2.05714 0.00070 0.00212 0.00000 0.00077 2.05791 A2 2.05743 0.00063 -0.00166 0.00000 -0.00302 2.05441 A3 1.79868 0.00083 0.00457 0.00000 0.00391 1.80260 A4 1.37988 0.00140 0.01702 0.00000 0.01628 1.39615 A5 2.05034 0.00014 -0.01616 0.00000 -0.01554 2.03480 A6 1.79725 0.00082 0.00575 0.00000 0.00497 1.80222 A7 1.37911 0.00131 0.01632 0.00000 0.01563 1.39474 A8 2.16782 -0.00150 -0.00183 0.00000 -0.00829 2.15953 A9 1.86550 -0.00347 -0.06116 0.00000 -0.06138 1.80411 A10 2.12924 -0.00425 -0.07721 0.00000 -0.07634 2.05290 A11 1.86945 -0.00358 -0.06269 0.00000 -0.06289 1.80656 A12 2.13383 -0.00422 -0.07594 0.00000 -0.07502 2.05881 A13 0.97278 -0.00240 -0.03573 0.00000 -0.03483 0.93795 A14 1.12953 -0.00276 -0.03934 0.00000 -0.03762 1.09191 A15 0.86123 -0.00215 -0.04104 0.00000 -0.03897 0.82226 A16 1.12808 -0.00294 -0.04283 0.00000 -0.04113 1.08695 A17 1.08958 -0.00307 -0.03956 0.00000 -0.03713 1.05245 A18 0.85978 -0.00188 -0.03591 0.00000 -0.03408 0.82569 A19 2.11945 -0.00049 0.00362 0.00000 -0.00180 2.11765 A20 2.11834 0.00152 0.02863 0.00000 0.02355 2.14190 A21 2.02009 0.00284 0.05665 0.00000 0.05701 2.07711 A22 2.04536 -0.00107 -0.02890 0.00000 -0.03180 2.01356 A23 2.08285 0.00127 0.02919 0.00000 0.02863 2.11148 A24 1.28685 0.00201 0.03233 0.00000 0.03284 1.31969 A25 1.33962 0.00177 0.03984 0.00000 0.03934 1.37896 A26 2.06405 0.00008 0.01071 0.00000 0.00798 2.07203 A27 1.35284 0.00015 0.01156 0.00000 0.01073 1.36357 A28 0.87381 -0.00076 -0.01036 0.00000 -0.01097 0.86284 A29 0.84792 -0.00077 -0.01409 0.00000 -0.01417 0.83375 A30 0.77030 -0.00034 -0.01594 0.00000 -0.01631 0.75399 A31 2.12350 0.00109 0.01853 0.00000 0.01425 2.13775 A32 2.11822 -0.00082 -0.00134 0.00000 -0.00559 2.11263 A33 2.00988 0.00259 0.05265 0.00000 0.05342 2.06330 A34 2.03950 -0.00063 -0.02112 0.00000 -0.02362 2.01587 A35 1.36758 0.00050 0.01322 0.00000 0.01259 1.38017 A36 2.07802 0.00010 0.00532 0.00000 0.00368 2.08170 A37 1.38069 0.00178 0.03531 0.00000 0.03510 1.41579 A38 1.32166 0.00188 0.02810 0.00000 0.02887 1.35052 A39 2.12292 0.00091 0.01924 0.00000 0.01915 2.14207 A40 0.76419 -0.00059 -0.01928 0.00000 -0.01936 0.74483 A41 0.84444 -0.00118 -0.01999 0.00000 -0.01979 0.82465 A42 0.87302 -0.00097 -0.01461 0.00000 -0.01516 0.85786 A43 0.86910 -0.00084 -0.01750 0.00000 -0.01777 0.85133 A44 0.87120 -0.00149 -0.02705 0.00000 -0.02670 0.84450 A45 2.21424 0.00035 0.01031 0.00000 0.01008 2.22433 A46 0.75622 -0.00040 -0.01407 0.00000 -0.01421 0.74201 A47 1.40557 0.00135 0.02773 0.00000 0.02764 1.43321 A48 1.90659 0.00161 0.03192 0.00000 0.03061 1.93720 A49 1.43939 0.00155 0.03212 0.00000 0.03194 1.47133 A50 1.22125 0.00163 0.02972 0.00000 0.02994 1.25119 A51 2.09739 0.00187 0.03740 0.00000 0.03768 2.13507 A52 2.03605 -0.00029 -0.02723 0.00000 -0.03043 2.00562 A53 2.11745 -0.00127 -0.00343 0.00000 -0.00643 2.11101 A54 2.12757 0.00118 0.02641 0.00000 0.02089 2.14846 A55 0.82406 -0.00135 -0.03088 0.00000 -0.02954 0.79452 A56 0.82281 -0.00155 -0.03367 0.00000 -0.03242 0.79040 A57 2.20453 -0.00042 -0.02163 0.00000 -0.02118 2.18335 A58 0.94049 -0.00222 -0.03306 0.00000 -0.03288 0.90761 A59 1.05783 -0.00215 -0.03291 0.00000 -0.03222 1.02561 A60 1.79672 -0.00321 -0.05260 0.00000 -0.05316 1.74356 A61 1.92312 0.00063 0.00464 0.00000 0.00396 1.92708 A62 1.05871 -0.00193 -0.02960 0.00000 -0.02892 1.02979 A63 0.98993 -0.00195 -0.02575 0.00000 -0.02479 0.96514 A64 2.01171 -0.00303 -0.05694 0.00000 -0.05676 1.95495 A65 1.52170 0.00066 0.01037 0.00000 0.00955 1.53125 A66 1.92368 0.00052 0.00127 0.00000 0.00084 1.92453 A67 1.80187 -0.00326 -0.05520 0.00000 -0.05576 1.74610 A68 1.52408 0.00077 0.01053 0.00000 0.00979 1.53387 A69 2.01646 -0.00332 -0.06312 0.00000 -0.06278 1.95368 A70 2.05824 0.00092 0.00064 0.00000 -0.00004 2.05820 A71 2.16773 -0.00223 -0.00999 0.00000 -0.01549 2.15224 A72 2.05666 0.00118 0.00846 0.00000 0.00772 2.06439 A73 0.87383 -0.00120 -0.02287 0.00000 -0.02272 0.85111 A74 0.86682 -0.00055 -0.01227 0.00000 -0.01254 0.85428 A75 2.18417 0.00042 0.01585 0.00000 0.01535 2.19953 A76 0.76422 -0.00007 -0.00962 0.00000 -0.00996 0.75426 A77 2.09789 0.00218 0.04416 0.00000 0.04395 2.14183 A78 1.20530 0.00149 0.02900 0.00000 0.02892 1.23422 A79 1.40940 0.00138 0.03399 0.00000 0.03366 1.44306 A80 1.89188 0.00194 0.04055 0.00000 0.03815 1.93003 A81 1.38258 0.00118 0.02794 0.00000 0.02758 1.41016 A82 2.12322 0.00166 0.03867 0.00000 0.03240 2.15562 A83 2.12228 -0.00110 -0.00149 0.00000 -0.00554 2.11674 A84 2.03762 -0.00063 -0.03391 0.00000 -0.03804 1.99958 D1 -0.01135 -0.00420 -0.10194 0.00000 -0.10271 -0.11405 D2 3.13971 0.00221 0.04531 0.00000 0.04701 -3.09647 D3 1.55607 -0.00047 -0.01639 0.00000 -0.01688 1.53918 D4 -3.10916 0.00072 0.01819 0.00000 0.01876 -3.09040 D5 0.04190 0.00714 0.16543 0.00000 0.16848 0.21037 D6 -1.54174 0.00445 0.10374 0.00000 0.10458 -1.43716 D7 -2.02392 -0.00314 -0.06372 0.00000 -0.06491 -2.08884 D8 1.12713 0.00327 0.08353 0.00000 0.08480 1.21194 D9 -0.45651 0.00059 0.02183 0.00000 0.02091 -0.43560 D10 -1.65945 -0.00406 -0.08096 0.00000 -0.08069 -1.74014 D11 1.49161 0.00236 0.06629 0.00000 0.06903 1.56063 D12 -0.09203 -0.00032 0.00459 0.00000 0.00514 -0.08690 D13 3.12356 -0.00232 -0.04102 0.00000 -0.04251 3.08105 D14 0.05150 0.00397 0.09323 0.00000 0.09358 0.14508 D15 -1.56111 0.00048 0.01665 0.00000 0.01661 -1.54450 D16 -0.06182 -0.00725 -0.16119 0.00000 -0.16366 -0.22548 D17 -3.13389 -0.00095 -0.02695 0.00000 -0.02757 3.12173 D18 1.53670 -0.00444 -0.10353 0.00000 -0.10455 1.43215 D19 -1.14582 -0.00352 -0.08148 0.00000 -0.08204 -1.22786 D20 2.06530 0.00277 0.05277 0.00000 0.05405 2.11934 D21 0.45270 -0.00072 -0.02381 0.00000 -0.02293 0.42977 D22 -1.50968 -0.00263 -0.06505 0.00000 -0.06681 -1.57649 D23 1.70143 0.00366 0.06919 0.00000 0.06928 1.77072 D24 0.08883 0.00017 -0.00739 0.00000 -0.00769 0.08114 D25 2.50660 0.00019 -0.00606 0.00000 -0.00635 2.50025 D26 1.49860 -0.00034 -0.00718 0.00000 -0.00754 1.49107 D27 2.06248 -0.00068 -0.01207 0.00000 -0.01191 2.05057 D28 -1.59707 -0.00028 -0.03217 0.00000 -0.03219 -1.62926 D29 -2.60507 -0.00081 -0.03330 0.00000 -0.03337 -2.63845 D30 -2.04119 -0.00115 -0.03818 0.00000 -0.03775 -2.07894 D31 -2.08460 0.00028 -0.00741 0.00000 -0.00813 -2.09273 D32 -3.09260 -0.00025 -0.00854 0.00000 -0.00931 -3.10191 D33 -2.52872 -0.00059 -0.01342 0.00000 -0.01369 -2.54241 D34 -2.53768 0.00012 -0.00536 0.00000 -0.00581 -2.54349 D35 2.73750 -0.00041 -0.00648 0.00000 -0.00700 2.73051 D36 -2.98180 -0.00075 -0.01137 0.00000 -0.01137 -2.99317 D37 -2.43607 -0.00049 0.00165 0.00000 0.00229 -2.43378 D38 2.43828 0.00029 -0.00811 0.00000 -0.00848 2.42979 D39 -3.13878 -0.00018 -0.00610 0.00000 -0.00596 3.13845 D40 3.09247 0.00038 0.00495 0.00000 0.00451 3.09698 D41 1.68363 0.00116 -0.00481 0.00000 -0.00626 1.67737 D42 2.38976 0.00069 -0.00280 0.00000 -0.00373 2.38603 D43 -1.68552 -0.00112 0.00528 0.00000 0.00696 -1.67856 D44 -3.09436 -0.00034 -0.00448 0.00000 -0.00382 -3.09818 D45 -2.38823 -0.00081 -0.00247 0.00000 -0.00129 -2.38952 D46 -1.49368 0.00043 0.00657 0.00000 0.00661 -1.48707 D47 -2.51259 -0.00031 0.00335 0.00000 0.00361 -2.50897 D48 -2.05682 0.00066 0.00919 0.00000 0.00894 -2.04788 D49 2.60847 0.00104 0.03738 0.00000 0.03698 2.64545 D50 1.58956 0.00030 0.03415 0.00000 0.03399 1.62354 D51 2.04533 0.00127 0.03999 0.00000 0.03931 2.08464 D52 3.09483 0.00031 0.01000 0.00000 0.01033 3.10516 D53 2.07592 -0.00043 0.00677 0.00000 0.00734 2.08326 D54 2.53169 0.00054 0.01261 0.00000 0.01266 2.54436 D55 -2.73373 0.00045 0.00703 0.00000 0.00740 -2.72633 D56 2.53054 -0.00029 0.00380 0.00000 0.00441 2.53495 D57 2.98631 0.00068 0.00964 0.00000 0.00973 2.99605 D58 2.53558 0.00046 0.00602 0.00000 0.00628 2.54186 D59 2.99164 0.00077 0.00410 0.00000 0.00472 2.99636 D60 2.08508 0.00072 0.02716 0.00000 0.02682 2.11189 D61 -1.98813 0.00017 -0.00320 0.00000 -0.00317 -1.99129 D62 2.06132 0.00002 0.01904 0.00000 0.01906 2.08037 D63 2.51738 0.00033 0.01712 0.00000 0.01749 2.53488 D64 1.61082 0.00028 0.04017 0.00000 0.03959 1.65041 D65 -2.46238 -0.00027 0.00982 0.00000 0.00961 -2.45278 D66 3.09735 0.00029 0.00847 0.00000 0.00823 3.10558 D67 -2.72977 0.00060 0.00655 0.00000 0.00667 -2.72310 D68 2.64685 0.00055 0.02960 0.00000 0.02877 2.67561 D69 -1.42635 0.00000 -0.00075 0.00000 -0.00122 -1.42757 D70 -1.95491 -0.00124 0.00280 0.00000 0.00373 -1.95118 D71 -0.98723 0.00081 0.00080 0.00000 -0.00043 -0.98766 D72 1.94542 0.00168 0.00707 0.00000 0.00565 1.95107 D73 -2.52881 -0.00032 -0.00444 0.00000 -0.00493 -2.53374 D74 -2.98671 -0.00079 -0.00514 0.00000 -0.00589 -2.99259 D75 1.99598 -0.00023 -0.00155 0.00000 -0.00172 1.99425 D76 -2.07556 -0.00059 -0.02637 0.00000 -0.02590 -2.10146 D77 -3.09466 -0.00006 -0.00471 0.00000 -0.00497 -3.09963 D78 2.73063 -0.00053 -0.00542 0.00000 -0.00592 2.72470 D79 1.43012 0.00002 -0.00183 0.00000 -0.00176 1.42836 D80 -2.64141 -0.00033 -0.02665 0.00000 -0.02594 -2.66735 D81 -2.06526 0.00015 -0.01520 0.00000 -0.01545 -2.08071 D82 -2.52316 -0.00033 -0.01590 0.00000 -0.01640 -2.53956 D83 2.45952 0.00023 -0.01231 0.00000 -0.01224 2.44728 D84 -1.61201 -0.00013 -0.03713 0.00000 -0.03642 -1.64843 D85 -1.97856 -0.00112 0.00020 0.00000 0.00141 -1.97715 D86 0.41661 -0.00027 -0.02362 0.00000 -0.02296 0.39365 D87 0.05659 0.00029 -0.01171 0.00000 -0.01196 0.04463 D88 -1.70408 0.00083 0.01088 0.00000 0.01114 -1.69294 D89 1.40095 -0.00342 -0.09411 0.00000 -0.09351 1.30745 D90 2.16467 0.00231 0.04404 0.00000 0.04477 2.20944 D91 1.80465 0.00287 0.05595 0.00000 0.05576 1.86042 D92 0.04398 0.00340 0.07853 0.00000 0.07887 0.12284 D93 -3.13417 -0.00085 -0.02646 0.00000 -0.02578 3.12323 D94 -1.04925 -0.00404 -0.09512 0.00000 -0.09659 -1.14584 D95 -1.40927 -0.00348 -0.08321 0.00000 -0.08560 -1.49487 D96 3.11324 -0.00294 -0.06063 0.00000 -0.06250 3.05075 D97 -0.06490 -0.00719 -0.16562 0.00000 -0.16714 -0.23205 D98 -0.41942 0.00019 0.02274 0.00000 0.02174 -0.39768 D99 1.02402 0.00413 0.10135 0.00000 0.10365 1.12767 D100 -2.13041 -0.00246 -0.05232 0.00000 -0.05286 -2.18327 D101 -0.06079 -0.00052 0.00818 0.00000 0.00834 -0.05245 D102 1.38264 0.00342 0.08679 0.00000 0.09025 1.47290 D103 -1.77178 -0.00317 -0.06688 0.00000 -0.06626 -1.83804 D104 -1.40008 0.00331 0.09154 0.00000 0.09085 -1.30923 D105 0.04335 0.00725 0.17015 0.00000 0.17276 0.21611 D106 -3.11107 0.00066 0.01648 0.00000 0.01625 -3.09482 D107 1.70499 -0.00094 -0.01330 0.00000 -0.01430 1.69068 D108 -3.13477 0.00300 0.06531 0.00000 0.06761 -3.06715 D109 -0.00600 -0.00359 -0.08836 0.00000 -0.08890 -0.09490 Item Value Threshold Converged? Maximum Force 0.009615 0.000450 NO RMS Force 0.002176 0.000300 NO Maximum Displacement 0.139551 0.001800 NO RMS Displacement 0.023348 0.001200 NO Predicted change in Energy=-1.763017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000434 0.113607 0.003420 2 1 0 -0.002663 0.117494 1.080363 3 6 0 1.193326 0.037361 -0.626679 4 1 0 2.123077 0.086887 -0.077377 5 1 0 1.289052 0.068786 -1.703148 6 6 0 -1.196530 -0.000593 -0.630279 7 1 0 -1.289017 0.041647 -1.697276 8 1 0 -2.115487 0.048571 -0.086364 9 1 0 -2.079286 -2.347789 -1.133507 10 6 0 -1.164022 -2.200184 -0.601642 11 1 0 -1.268452 -2.114325 0.461316 12 6 0 0.043089 -2.358245 -1.222557 13 1 0 0.045171 -2.521488 -2.286950 14 6 0 1.240032 -2.161919 -0.595924 15 1 0 1.342183 -2.057585 0.468517 16 1 0 2.178317 -2.254918 -1.132034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076952 0.000000 3 C 1.351999 2.085857 0.000000 4 H 2.125216 2.420758 1.081029 0.000000 5 H 2.139429 3.069011 1.081173 1.827309 0.000000 6 C 1.358404 2.089392 2.390159 3.366474 2.708131 7 H 2.134946 3.061983 2.703372 3.777368 2.578218 8 H 2.117957 2.414546 3.352657 4.238747 3.768990 9 H 3.416533 3.910397 4.081152 4.970203 4.184498 10 C 2.659636 3.090231 3.250280 4.038634 3.518396 11 H 2.604078 2.639405 3.445843 4.078970 3.998963 12 C 2.759523 3.381540 2.723425 3.408292 2.770175 13 H 3.491647 4.278470 3.259212 4.000441 2.932163 14 C 2.660073 3.090299 2.199991 2.470989 2.490861 15 H 2.594805 2.629437 2.368631 2.346605 3.039803 16 H 3.412642 3.908927 2.545611 2.568930 2.552755 6 7 8 9 10 6 C 0.000000 7 H 1.071831 0.000000 8 H 1.068992 1.810563 0.000000 9 H 2.557700 2.579102 2.615408 0.000000 10 C 2.200018 2.498369 2.495535 1.068820 0.000000 11 H 2.380045 3.050928 2.386533 1.804277 1.071521 12 C 2.728731 2.785561 3.426828 2.124269 1.366615 13 H 3.262099 2.949141 4.014501 2.423617 2.098963 14 C 3.257199 3.530549 4.050361 3.367702 2.404366 15 H 3.447265 4.002581 4.086474 3.789083 2.728853 16 H 4.089416 4.197155 4.983597 4.258616 3.384603 11 12 13 14 15 11 H 0.000000 12 C 2.148270 0.000000 13 H 3.073166 1.076841 0.000000 14 C 2.722594 1.365242 2.101560 0.000000 15 H 2.611262 2.153548 3.080591 1.074409 0.000000 16 H 3.799835 2.139641 2.440328 1.084638 1.816542 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 1.315320 0.033941 -0.328110 2 1 0 1.561024 0.040318 -1.376640 3 6 0 1.049899 1.218604 0.266891 4 1 0 1.182753 2.153882 -0.258683 5 1 0 0.834787 1.307092 1.322747 6 6 0 1.111638 -1.170758 0.265586 7 1 0 0.917019 -1.269803 1.314936 8 1 0 1.319898 -2.082641 -0.251947 9 1 0 -1.249776 -2.152736 0.229947 10 6 0 -1.024746 -1.228057 -0.256577 11 1 0 -0.698122 -1.320548 -1.272903 12 6 0 -1.368313 -0.033330 0.311072 13 1 0 -1.766338 -0.046276 1.311569 14 6 0 -1.086298 1.175521 -0.257288 15 1 0 -0.749955 1.290199 -1.271229 16 1 0 -1.336287 2.104981 0.242762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5815286 3.9118341 2.4442500 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 231.3634765458 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) = -231.599845979 A.U. after 14 cycles Convg = 0.6461D-08 -V/T = 2.0010 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 -0.003520718 0.039324416 0.016548921 2 1 0.000054511 0.001539202 -0.000161661 3 6 0.027527330 -0.026803617 -0.010284548 4 1 -0.005303899 0.007774551 -0.003193410 5 1 -0.002927443 0.008466315 0.007030266 6 6 -0.015178431 -0.028828696 -0.006563280 7 1 0.002213890 0.007971472 0.000056650 8 1 -0.002646062 0.006324536 0.001404944 9 1 -0.002606182 -0.004721050 -0.001896578 10 6 -0.010662388 0.027748064 0.001236901 11 1 0.003445555 -0.013248769 0.000577750 12 6 0.001958006 -0.032237049 -0.004022313 13 1 0.000496796 0.000148436 0.000886783 14 6 0.018335432 0.025965574 -0.003584594 15 1 -0.003627942 -0.014539018 -0.001562598 16 1 -0.007558455 -0.004884367 0.003526768 ------------------------------------------------------------------- Cartesian Forces: Max 0.039324416 RMS 0.013210630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011858952 RMS 0.002247102 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. Eigenvalues --- 0.01407 0.01943 0.01972 0.02741 0.03021 Eigenvalues --- 0.03455 0.03920 0.03944 0.04153 0.04221 Eigenvalues --- 0.04715 0.04754 0.05042 0.05133 0.05325 Eigenvalues --- 0.05833 0.06068 0.06194 0.06343 0.06474 Eigenvalues --- 0.06998 0.07879 0.09010 0.09413 0.09870 Eigenvalues --- 0.10612 0.25916 0.26521 0.26711 0.27424 Eigenvalues --- 0.28472 0.28965 0.30471 0.30812 0.32363 Eigenvalues --- 0.33083 0.33673 0.36457 0.36526 0.36880 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13126744D-02 EMin= 1.40672474D-02 Quartic linear search produced a step of 0.83554. Iteration 1 RMS(Cart)= 0.02601983 RMS(Int)= 0.00476163 Iteration 2 RMS(Cart)= 0.00235404 RMS(Int)= 0.00186560 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00186557 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00186557 Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00009027 Iteration 2 RMS(Cart)= 0.00001840 RMS(Int)= 0.00009731 Iteration 3 RMS(Cart)= 0.00001465 RMS(Int)= 0.00011141 Iteration 4 RMS(Cart)= 0.00001167 RMS(Int)= 0.00012631 Iteration 5 RMS(Cart)= 0.00000930 RMS(Int)= 0.00013977 Iteration 6 RMS(Cart)= 0.00000740 RMS(Int)= 0.00015124 Iteration 7 RMS(Cart)= 0.00000590 RMS(Int)= 0.00016074 Iteration 8 RMS(Cart)= 0.00000470 RMS(Int)= 0.00016850 Iteration 9 RMS(Cart)= 0.00000374 RMS(Int)= 0.00017479 Iteration 10 RMS(Cart)= 0.00000298 RMS(Int)= 0.00017985 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00018393 Iteration 12 RMS(Cart)= 0.00000189 RMS(Int)= 0.00018719 Iteration 13 RMS(Cart)= 0.00000151 RMS(Int)= 0.00018980 Iteration 14 RMS(Cart)= 0.00000120 RMS(Int)= 0.00019189 Iteration 15 RMS(Cart)= 0.00000096 RMS(Int)= 0.00019356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03514 -0.00016 0.00138 -0.00084 0.00055 2.03569 R2 2.55491 0.01186 -0.03158 0.06346 0.03347 2.58837 R3 2.56701 0.01039 -0.02796 0.05414 0.02757 2.59458 R4 5.02598 0.00381 0.09514 0.05753 0.15116 5.17715 R5 4.92099 0.00397 0.17135 0.07667 0.24929 5.17028 R6 5.21474 0.00488 0.18638 0.07586 0.26257 5.47731 R7 5.02681 0.00481 0.08826 0.06001 0.14694 5.17375 R8 4.90347 0.00407 0.18086 0.07653 0.25766 5.16113 R9 2.04285 -0.00440 0.02132 -0.02555 -0.00359 2.03926 R10 2.04312 -0.00534 0.01930 -0.02937 -0.00938 2.03374 R11 5.14653 0.00375 0.07609 0.05175 0.12657 5.27309 R12 4.15738 -0.00214 0.00001 0.00000 0.00000 4.15738 R13 4.47606 0.00146 0.06802 0.04154 0.10729 4.58335 R14 4.81051 -0.00338 0.07037 -0.00392 0.06598 4.87648 R15 4.66949 -0.00035 0.07820 0.02168 0.09872 4.76821 R16 5.23487 0.00248 0.13416 0.05818 0.19180 5.42667 R17 4.70705 -0.00130 0.03686 0.01100 0.04707 4.75411 R18 2.02547 -0.00047 -0.00098 -0.00122 -0.00219 2.02328 R19 2.02010 0.00294 -0.00390 0.01124 0.00762 2.02772 R20 4.83335 -0.00113 0.04595 0.01651 0.06185 4.89520 R21 4.15743 -0.00389 0.00001 0.00000 -0.00001 4.15742 R22 4.49763 0.00061 0.05715 0.04202 0.09761 4.59524 R23 5.15655 0.00340 0.06903 0.05398 0.12157 5.27812 R24 4.72123 -0.00079 0.02038 0.02153 0.04157 4.76281 R25 5.26395 0.00319 0.11097 0.06251 0.17383 5.43777 R26 4.71588 0.00007 0.05296 0.02955 0.08160 4.79748 R27 2.01978 0.00379 -0.00393 0.01339 0.00972 2.02949 R28 2.02488 -0.00101 -0.00210 0.00009 -0.00195 2.02293 R29 2.58253 0.00672 -0.01938 0.03690 0.01771 2.60024 R30 2.03493 -0.00090 0.00126 -0.00363 -0.00237 2.03257 R31 2.57993 0.00455 -0.01277 0.02767 0.01573 2.59566 R32 2.03034 -0.00236 0.00485 -0.00906 -0.00325 2.02709 R33 2.04967 -0.00509 0.02811 -0.03294 -0.00445 2.04522 A1 2.05791 -0.00014 0.00064 -0.00540 -0.00639 2.05152 A2 2.05441 -0.00013 -0.00253 -0.00320 -0.00733 2.04708 A3 1.80260 0.00074 0.00327 0.00639 0.00867 1.81126 A4 1.39615 0.00110 0.01360 0.01035 0.02311 1.41927 A5 2.03480 0.00073 -0.01298 0.00109 -0.01167 2.02313 A6 1.80222 0.00089 0.00415 0.00627 0.00932 1.81154 A7 1.39474 0.00155 0.01306 0.01181 0.02403 1.41877 A8 2.15953 -0.00010 -0.00693 0.00424 -0.01221 2.14732 A9 1.80411 -0.00038 -0.05129 -0.01122 -0.06277 1.74134 A10 2.05290 -0.00179 -0.06379 -0.02566 -0.08852 1.96438 A11 1.80656 -0.00087 -0.05255 -0.01149 -0.06439 1.74217 A12 2.05881 -0.00257 -0.06269 -0.02800 -0.08981 1.96900 A13 0.93795 0.00171 -0.02910 0.00398 -0.02520 0.91275 A14 1.09191 0.00002 -0.03143 -0.01028 -0.04083 1.05108 A15 0.82226 -0.00047 -0.03256 -0.01225 -0.04317 0.77909 A16 1.08695 0.00037 -0.03437 -0.00757 -0.04109 1.04587 A17 1.05245 -0.00080 -0.03103 -0.01829 -0.04764 1.00481 A18 0.82569 -0.00121 -0.02848 -0.01637 -0.04328 0.78242 A19 2.11765 -0.00008 -0.00150 0.00111 -0.00783 2.10982 A20 2.14190 -0.00369 0.01968 -0.02333 -0.01101 2.13089 A21 2.07711 -0.00089 0.04764 0.00387 0.05161 2.12871 A22 2.01356 0.00323 -0.02657 0.01571 -0.01575 1.99781 A23 2.11148 0.00244 0.02392 0.01725 0.04057 2.15205 A24 1.31969 0.00327 0.02744 0.02740 0.05610 1.37579 A25 1.37896 0.00233 0.03287 0.02163 0.05439 1.43335 A26 2.07203 0.00169 0.00667 0.01133 0.01640 2.08842 A27 1.36357 0.00322 0.00897 0.02200 0.03109 1.39466 A28 0.86284 -0.00103 -0.00917 -0.01270 -0.02309 0.83975 A29 0.83375 -0.00015 -0.01184 -0.00534 -0.01767 0.81608 A30 0.75399 -0.00043 -0.01363 -0.00527 -0.01957 0.73443 A31 2.13775 -0.00330 0.01190 -0.02397 -0.01848 2.11927 A32 2.11263 0.00012 -0.00467 0.00207 -0.00858 2.10405 A33 2.06330 0.00156 0.04464 0.01379 0.05887 2.12217 A34 2.01587 0.00251 -0.01974 0.01431 -0.00945 2.00642 A35 1.38017 0.00207 0.01052 0.01658 0.02732 1.40748 A36 2.08170 0.00194 0.00307 0.01172 0.01392 2.09562 A37 1.41579 0.00061 0.02933 0.01227 0.04146 1.45726 A38 1.35052 0.00231 0.02412 0.02131 0.04656 1.39709 A39 2.14207 0.00223 0.01600 0.01443 0.02992 2.17198 A40 0.74483 0.00119 -0.01618 0.00215 -0.01462 0.73021 A41 0.82465 0.00187 -0.01654 0.00369 -0.01323 0.81141 A42 0.85786 -0.00015 -0.01266 -0.00858 -0.02246 0.83540 A43 0.85133 0.00088 -0.01485 -0.00291 -0.01875 0.83259 A44 0.84450 0.00229 -0.02231 0.00522 -0.01729 0.82721 A45 2.22433 0.00218 0.00843 0.01062 0.01833 2.24266 A46 0.74201 0.00115 -0.01187 0.00123 -0.01132 0.73070 A47 1.43321 0.00134 0.02309 0.01244 0.03565 1.46886 A48 1.93720 0.00278 0.02557 0.02253 0.04753 1.98473 A49 1.47133 -0.00018 0.02669 0.00561 0.03218 1.50352 A50 1.25119 0.00290 0.02502 0.02763 0.05367 1.30486 A51 2.13507 0.00196 0.03149 0.01451 0.04611 2.18118 A52 2.00562 0.00227 -0.02542 0.01560 -0.01462 1.99100 A53 2.11101 0.00047 -0.00537 0.00275 -0.00702 2.10400 A54 2.14846 -0.00357 0.01745 -0.02740 -0.01882 2.12964 A55 0.79452 -0.00013 -0.02468 -0.00925 -0.03284 0.76168 A56 0.79040 0.00048 -0.02709 -0.00645 -0.03267 0.75773 A57 2.18335 0.00051 -0.01770 -0.00304 -0.02044 2.16291 A58 0.90761 0.00354 -0.02748 0.01349 -0.01473 0.89288 A59 1.02561 0.00193 -0.02692 0.00241 -0.02460 1.00101 A60 1.74356 0.00126 -0.04442 0.00013 -0.04536 1.69821 A61 1.92708 -0.00053 0.00331 -0.00433 -0.00151 1.92557 A62 1.02979 0.00149 -0.02417 0.00057 -0.02366 1.00613 A63 0.96514 0.00077 -0.02071 -0.00391 -0.02444 0.94070 A64 1.95495 -0.00092 -0.04742 -0.01598 -0.06344 1.89151 A65 1.53125 0.00076 0.00798 0.00578 0.01295 1.54420 A66 1.92453 -0.00014 0.00071 -0.00012 0.00019 1.92472 A67 1.74610 0.00154 -0.04659 -0.00021 -0.04788 1.69822 A68 1.53387 0.00022 0.00818 0.00473 0.01224 1.54611 A69 1.95368 0.00001 -0.05246 -0.01362 -0.06614 1.88753 A70 2.05820 -0.00051 -0.00003 -0.00370 -0.00466 2.05354 A71 2.15224 0.00136 -0.01295 0.01154 -0.00922 2.14301 A72 2.06439 -0.00106 0.00645 -0.01134 -0.00590 2.05848 A73 0.85111 0.00107 -0.01899 0.00011 -0.01915 0.83195 A74 0.85428 0.00008 -0.01047 -0.00574 -0.01717 0.83711 A75 2.19953 0.00281 0.01283 0.01428 0.02641 2.22593 A76 0.75426 -0.00094 -0.00832 -0.00945 -0.01843 0.73582 A77 2.14183 0.00035 0.03672 0.00826 0.04484 2.18667 A78 1.23422 0.00371 0.02416 0.03370 0.05877 1.29299 A79 1.44306 0.00121 0.02812 0.01211 0.04020 1.48326 A80 1.93003 0.00166 0.03187 0.01879 0.04933 1.97936 A81 1.41016 0.00239 0.02304 0.01659 0.03982 1.44997 A82 2.15562 -0.00382 0.02707 -0.02994 -0.01309 2.14253 A83 2.11674 0.00012 -0.00462 0.00148 -0.00881 2.10793 A84 1.99958 0.00301 -0.03178 0.02059 -0.01721 1.98238 D1 -0.11405 -0.00222 -0.08582 -0.02696 -0.11246 -0.22652 D2 -3.09647 0.00167 0.03928 0.02265 0.06257 -3.03390 D3 1.53918 0.00022 -0.01411 0.00477 -0.00877 1.53041 D4 -3.09040 0.00049 0.01567 0.00493 0.02043 -3.06997 D5 0.21037 0.00438 0.14077 0.05454 0.19546 0.40583 D6 -1.43716 0.00293 0.08738 0.03666 0.12412 -1.31304 D7 -2.08884 -0.00281 -0.05424 -0.02462 -0.07929 -2.16813 D8 1.21194 0.00108 0.07086 0.02500 0.09574 1.30768 D9 -0.43560 -0.00037 0.01747 0.00712 0.02440 -0.41120 D10 -1.74014 -0.00252 -0.06742 -0.02267 -0.08941 -1.82955 D11 1.56063 0.00137 0.05768 0.02695 0.08562 1.64626 D12 -0.08690 -0.00008 0.00429 0.00907 0.01428 -0.07262 D13 3.08105 -0.00161 -0.03552 -0.02067 -0.05630 3.02475 D14 0.14508 0.00216 0.07819 0.02323 0.10088 0.24595 D15 -1.54450 0.00025 0.01387 -0.00346 0.00954 -1.53496 D16 -0.22548 -0.00431 -0.13675 -0.05269 -0.18879 -0.41427 D17 3.12173 -0.00054 -0.02304 -0.00880 -0.03161 3.09012 D18 1.43215 -0.00245 -0.08735 -0.03548 -0.12295 1.30920 D19 -1.22786 -0.00117 -0.06855 -0.02225 -0.08983 -1.31770 D20 2.11934 0.00260 0.04516 0.02164 0.06735 2.18669 D21 0.42977 0.00069 -0.01916 -0.00504 -0.02400 0.40577 D22 -1.57649 -0.00116 -0.05582 -0.02312 -0.07899 -1.65548 D23 1.77072 0.00261 0.05789 0.02078 0.07819 1.84891 D24 0.08114 0.00070 -0.00643 -0.00591 -0.01315 0.06799 D25 2.50025 0.00007 -0.00530 -0.00128 -0.00691 2.49335 D26 1.49107 -0.00003 -0.00630 -0.00199 -0.00860 1.48246 D27 2.05057 -0.00036 -0.00995 -0.00009 -0.00976 2.04081 D28 -1.62926 0.00008 -0.02689 -0.00943 -0.03664 -1.66590 D29 -2.63845 -0.00003 -0.02789 -0.01013 -0.03834 -2.67678 D30 -2.07894 -0.00036 -0.03154 -0.00824 -0.03950 -2.11844 D31 -2.09273 0.00091 -0.00679 0.00260 -0.00529 -2.09801 D32 -3.10191 0.00080 -0.00778 0.00189 -0.00698 -3.10890 D33 -2.54241 0.00047 -0.01144 0.00379 -0.00815 -2.55055 D34 -2.54349 0.00148 -0.00485 0.00452 -0.00123 -2.54473 D35 2.73051 0.00138 -0.00585 0.00381 -0.00293 2.72758 D36 -2.99317 0.00105 -0.00950 0.00570 -0.00409 -2.99726 D37 -2.43378 0.00080 0.00191 0.00726 0.00973 -2.42405 D38 2.42979 -0.00017 -0.00709 0.00035 -0.00708 2.42271 D39 3.13845 0.00029 -0.00498 0.00555 0.00061 3.13906 D40 3.09698 0.00058 0.00377 0.00768 0.01108 3.10807 D41 1.67737 -0.00039 -0.00523 0.00078 -0.00573 1.67164 D42 2.38603 0.00007 -0.00312 0.00598 0.00196 2.38799 D43 -1.67856 0.00075 0.00581 0.00302 0.01039 -1.66818 D44 -3.09818 -0.00022 -0.00319 -0.00389 -0.00643 -3.10461 D45 -2.38952 0.00024 -0.00108 0.00131 0.00126 -2.38826 D46 -1.48707 -0.00116 0.00552 -0.00181 0.00376 -1.48331 D47 -2.50897 0.00072 0.00302 0.00878 0.01206 -2.49691 D48 -2.04788 0.00006 0.00747 0.00083 0.00799 -2.03988 D49 2.64545 -0.00102 0.03090 0.00405 0.03490 2.68035 D50 1.62354 0.00086 0.02840 0.01464 0.04320 1.66675 D51 2.08464 0.00020 0.03285 0.00668 0.03914 2.12378 D52 3.10516 -0.00171 0.00863 -0.00593 0.00344 3.10861 D53 2.08326 0.00017 0.00613 0.00466 0.01174 2.09500 D54 2.54436 -0.00049 0.01058 -0.00330 0.00768 2.55203 D55 -2.72633 -0.00209 0.00619 -0.00708 -0.00016 -2.72649 D56 2.53495 -0.00020 0.00368 0.00351 0.00815 2.54310 D57 2.99605 -0.00086 0.00813 -0.00444 0.00408 3.00013 D58 2.54186 -0.00085 0.00525 -0.00451 0.00133 2.54318 D59 2.99636 -0.00156 0.00394 -0.00899 -0.00409 2.99228 D60 2.11189 0.00030 0.02241 0.00796 0.03021 2.14210 D61 -1.99129 0.00019 -0.00264 0.00167 -0.00076 -1.99205 D62 2.08037 -0.00097 0.01592 -0.00306 0.01315 2.09352 D63 2.53488 -0.00168 0.01462 -0.00754 0.00774 2.54261 D64 1.65041 0.00018 0.03308 0.00941 0.04204 1.69244 D65 -2.45278 0.00007 0.00803 0.00312 0.01106 -2.44172 D66 3.10558 -0.00096 0.00688 -0.00127 0.00581 3.11138 D67 -2.72310 -0.00167 0.00557 -0.00575 0.00039 -2.72271 D68 2.67561 0.00019 0.02403 0.01120 0.03469 2.71030 D69 -1.42757 0.00008 -0.00102 0.00491 0.00372 -1.42385 D70 -1.95118 -0.00258 0.00312 -0.01944 -0.01419 -1.96537 D71 -0.98766 0.00286 -0.00036 0.01433 0.01242 -0.97524 D72 1.95107 0.00253 0.00472 0.01727 0.01970 1.97078 D73 -2.53374 0.00019 -0.00412 0.00108 -0.00376 -2.53750 D74 -2.99259 0.00186 -0.00492 0.01134 0.00526 -2.98733 D75 1.99425 -0.00004 -0.00144 0.00347 0.00172 1.99597 D76 -2.10146 -0.00046 -0.02164 -0.00996 -0.03143 -2.13289 D77 -3.09963 -0.00048 -0.00415 -0.00583 -0.01044 -3.11007 D78 2.72470 0.00119 -0.00495 0.00443 -0.00141 2.72329 D79 1.42836 -0.00072 -0.00147 -0.00343 -0.00495 1.42341 D80 -2.66735 -0.00114 -0.02167 -0.01687 -0.03811 -2.70546 D81 -2.08071 0.00047 -0.01291 0.00035 -0.01300 -2.09371 D82 -2.53956 0.00214 -0.01370 0.01062 -0.00398 -2.54354 D83 2.44728 0.00023 -0.01023 0.00275 -0.00752 2.43977 D84 -1.64843 -0.00019 -0.03043 -0.01068 -0.04067 -1.68910 D85 -1.97715 -0.00253 0.00118 -0.01418 -0.01144 -1.98859 D86 0.39365 0.00054 -0.01918 -0.00614 -0.02509 0.36856 D87 0.04463 0.00068 -0.01000 -0.00338 -0.01399 0.03064 D88 -1.69294 0.00055 0.00931 0.00099 0.00984 -1.68310 D89 1.30745 -0.00130 -0.07813 -0.02934 -0.10712 1.20033 D90 2.20944 0.00219 0.03741 0.01527 0.05309 2.26254 D91 1.86042 0.00232 0.04659 0.01803 0.06420 1.92462 D92 0.12284 0.00219 0.06590 0.02240 0.08803 0.21088 D93 3.12323 0.00034 -0.02154 -0.00793 -0.02893 3.09431 D94 -1.14584 -0.00240 -0.08071 -0.03560 -0.11558 -1.26142 D95 -1.49487 -0.00226 -0.07152 -0.03284 -0.10447 -1.59934 D96 3.05075 -0.00239 -0.05222 -0.02847 -0.08064 2.97010 D97 -0.23205 -0.00424 -0.13966 -0.05880 -0.19760 -0.42965 D98 -0.39768 -0.00088 0.01816 0.00515 0.02278 -0.37490 D99 1.12767 0.00200 0.08660 0.03742 0.12410 1.25176 D100 -2.18327 -0.00295 -0.04417 -0.01941 -0.06378 -2.24705 D101 -0.05245 -0.00023 0.00697 0.00727 0.01451 -0.03794 D102 1.47290 0.00265 0.07541 0.03954 0.11582 1.58872 D103 -1.83804 -0.00230 -0.05536 -0.01728 -0.07205 -1.91009 D104 -1.30923 0.00133 0.07591 0.02890 0.10431 -1.20492 D105 0.21611 0.00420 0.14435 0.06116 0.20562 0.42173 D106 -3.09482 -0.00074 0.01358 0.00434 0.01775 -3.07707 D107 1.69068 -0.00049 -0.01195 -0.00094 -0.01287 1.67782 D108 -3.06715 0.00239 0.05649 0.03132 0.08844 -2.97871 D109 -0.09490 -0.00255 -0.07428 -0.02550 -0.09943 -0.19433 Item Value Threshold Converged? Maximum Force 0.011360 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.171624 0.001800 NO RMS Displacement 0.027407 0.001200 NO Predicted change in Energy=-1.063504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002014 0.196135 0.011449 2 1 0 -0.004768 0.208314 1.088617 3 6 0 1.204724 0.038674 -0.617114 4 1 0 2.130543 0.138779 -0.071810 5 1 0 1.306681 0.112979 -1.685905 6 6 0 -1.205644 -0.001382 -0.618924 7 1 0 -1.298644 0.079307 -1.682494 8 1 0 -2.126826 0.087254 -0.075837 9 1 0 -2.087194 -2.379433 -1.146236 10 6 0 -1.169896 -2.201103 -0.616938 11 1 0 -1.276255 -2.185310 0.448138 12 6 0 0.043683 -2.424644 -1.225704 13 1 0 0.046583 -2.586556 -2.289032 14 6 0 1.243660 -2.160966 -0.611528 15 1 0 1.355809 -2.131715 0.454882 16 1 0 2.177916 -2.293026 -1.141686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077241 0.000000 3 C 1.369709 2.097896 0.000000 4 H 2.134952 2.431250 1.079128 0.000000 5 H 2.144902 3.070335 1.076211 1.812378 0.000000 6 C 1.372992 2.098040 2.410702 3.383655 2.731905 7 H 2.136431 3.061015 2.720944 3.789084 2.605545 8 H 2.129390 2.423580 3.375584 4.257683 3.792355 9 H 3.510237 4.003436 4.118730 5.028428 4.245203 10 C 2.739629 3.173599 3.264264 4.082292 3.554026 11 H 2.735995 2.785018 3.498017 4.156682 4.062983 12 C 2.898468 3.505837 2.790401 3.501085 2.871668 13 H 3.610809 4.384341 3.320909 4.084901 3.039589 14 C 2.737833 3.172153 2.199992 2.523229 2.515767 15 H 2.731154 2.780023 2.425406 2.456168 3.102263 16 H 3.503960 3.999382 2.580524 2.657170 2.616120 6 7 8 9 10 6 C 0.000000 7 H 1.070673 0.000000 8 H 1.073022 1.807567 0.000000 9 H 2.590428 2.637194 2.689214 0.000000 10 C 2.200012 2.520368 2.538717 1.073962 0.000000 11 H 2.431697 3.109435 2.482452 1.799260 1.070490 12 C 2.793063 2.877546 3.513252 2.132838 1.375987 13 H 3.322719 3.047023 4.095266 2.429380 2.103401 14 C 3.265417 3.553745 4.086764 3.380567 2.413896 15 H 3.500346 4.062403 4.163441 3.805157 2.744595 16 H 4.119877 4.243454 5.033147 4.265988 3.389934 11 12 13 14 15 11 H 0.000000 12 C 2.145056 0.000000 13 H 3.066431 1.075589 0.000000 14 C 2.733762 1.373566 2.104315 0.000000 15 H 2.632618 2.152174 3.074088 1.072690 0.000000 16 H 3.804003 2.139937 2.438266 1.082285 1.803028 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 -1.398119 0.005688 0.310417 2 1 0 -1.657977 0.005555 1.355846 3 6 0 -1.075818 1.207598 -0.261977 4 1 0 -1.280006 2.136455 0.247974 5 1 0 -0.900025 1.308685 -1.318910 6 6 0 -1.085195 -1.203085 -0.260594 7 1 0 -0.920760 -1.296773 -1.314409 8 1 0 -1.315082 -2.121082 0.245182 9 1 0 1.332042 -2.133813 -0.228574 10 6 0 1.055258 -1.211925 0.247773 11 1 0 0.792572 -1.315594 1.280341 12 6 0 1.437433 -0.004471 -0.290128 13 1 0 1.839788 -0.007196 -1.287622 14 6 0 1.063792 1.201955 0.249884 15 1 0 0.792126 1.317024 1.281203 16 1 0 1.333216 2.132171 -0.233282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5581294 3.7393459 2.3574533 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 228.7733919753 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) = -231.612009017 A.U. after 14 cycles Convg = 0.2707D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001016742 0.008586595 0.005532785 2 1 0.000290194 0.003259797 -0.000449397 3 6 0.013172906 -0.017689518 -0.003889536 4 1 -0.004210024 0.003978304 -0.001220683 5 1 -0.003311130 0.003338134 0.002708921 6 6 -0.006241872 -0.018902250 -0.002170575 7 1 0.001730009 0.003182788 -0.001440686 8 1 -0.000092340 0.003238233 0.000527203 9 1 0.000568757 -0.001711710 -0.001172552 10 6 -0.007538907 0.017337537 0.001295978 11 1 0.003172100 -0.006105325 0.001502783 12 6 -0.000199383 -0.005411678 -0.001520707 13 1 0.000428330 -0.000617836 -0.000118536 14 6 0.013545363 0.016234316 -0.000764213 15 1 -0.004312199 -0.006806578 -0.000148423 16 1 -0.005985061 -0.001910808 0.001327635 ------------------------------------------------------------------- Cartesian Forces: Max 0.018902250 RMS 0.006627951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004228125 RMS 0.001149888 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.22D-02 DEPred=-1.06D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 9.57D-01 DXNew= 8.4853D-01 2.8697D+00 Trust test= 1.14D+00 RLast= 9.57D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01248 0.01866 0.01920 0.02609 0.02833 Eigenvalues --- 0.03406 0.03891 0.03970 0.04158 0.04253 Eigenvalues --- 0.04662 0.04732 0.04895 0.05346 0.05385 Eigenvalues --- 0.05892 0.06022 0.06344 0.06474 0.06544 Eigenvalues --- 0.07199 0.07841 0.09261 0.09572 0.09825 Eigenvalues --- 0.10940 0.26060 0.26610 0.26781 0.27210 Eigenvalues --- 0.28294 0.28667 0.30171 0.30246 0.32491 Eigenvalues --- 0.32955 0.33477 0.35063 0.36526 0.36551 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.02232876D-03 EMin= 1.24767429D-02 Quartic linear search produced a step of 0.49520. Iteration 1 RMS(Cart)= 0.01576566 RMS(Int)= 0.00112455 Iteration 2 RMS(Cart)= 0.00037478 RMS(Int)= 0.00102965 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00102965 Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00006143 Iteration 2 RMS(Cart)= 0.00001265 RMS(Int)= 0.00006628 Iteration 3 RMS(Cart)= 0.00001003 RMS(Int)= 0.00007594 Iteration 4 RMS(Cart)= 0.00000795 RMS(Int)= 0.00008607 Iteration 5 RMS(Cart)= 0.00000630 RMS(Int)= 0.00009517 Iteration 6 RMS(Cart)= 0.00000500 RMS(Int)= 0.00010288 Iteration 7 RMS(Cart)= 0.00000396 RMS(Int)= 0.00010924 Iteration 8 RMS(Cart)= 0.00000314 RMS(Int)= 0.00011440 Iteration 9 RMS(Cart)= 0.00000249 RMS(Int)= 0.00011856 Iteration 10 RMS(Cart)= 0.00000197 RMS(Int)= 0.00012190 Iteration 11 RMS(Cart)= 0.00000157 RMS(Int)= 0.00012457 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00012670 Iteration 13 RMS(Cart)= 0.00000098 RMS(Int)= 0.00012840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03569 -0.00041 0.00027 -0.00144 -0.00117 2.03452 R2 2.58837 0.00423 0.01657 -0.00257 0.01386 2.60224 R3 2.59458 0.00411 0.01365 -0.00078 0.01285 2.60743 R4 5.17715 0.00044 0.07486 -0.00124 0.07308 5.25023 R5 5.17028 0.00121 0.12345 0.01010 0.13581 5.30609 R6 5.47731 0.00048 0.13002 -0.01130 0.11977 5.59709 R7 5.17375 0.00098 0.07277 -0.00016 0.07204 5.24579 R8 5.16113 0.00097 0.12760 0.00686 0.13668 5.29782 R9 2.03926 -0.00259 -0.00178 -0.00526 -0.00667 2.03259 R10 2.03374 -0.00201 -0.00464 -0.00228 -0.00690 2.02684 R11 5.27309 0.00013 0.06268 -0.01214 0.04997 5.32307 R12 4.15738 -0.00223 0.00000 0.00000 -0.00007 4.15731 R13 4.58335 0.00061 0.05313 0.02598 0.07893 4.66228 R14 4.87648 -0.00251 0.03267 0.00136 0.03380 4.91028 R15 4.76821 -0.00121 0.04889 0.00919 0.05758 4.82579 R16 5.42667 -0.00033 0.09498 -0.01567 0.08048 5.50715 R17 4.75411 -0.00096 0.02331 0.01052 0.03425 4.78836 R18 2.02328 0.00099 -0.00108 0.00419 0.00297 2.02625 R19 2.02772 0.00105 0.00377 -0.00031 0.00358 2.03130 R20 4.89520 -0.00158 0.03063 0.00177 0.03240 4.92760 R21 4.15742 -0.00328 0.00000 0.00000 -0.00007 4.15735 R22 4.59524 0.00019 0.04834 0.02709 0.07534 4.67058 R23 5.27812 -0.00029 0.06020 -0.01344 0.04615 5.32428 R24 4.76281 -0.00068 0.02059 0.01336 0.03451 4.79732 R25 5.43777 0.00026 0.08608 -0.01151 0.07597 5.51375 R26 4.79748 -0.00100 0.04041 0.00744 0.04769 4.84517 R27 2.02949 0.00101 0.00481 -0.00279 0.00212 2.03161 R28 2.02293 0.00035 -0.00096 0.00450 0.00354 2.02647 R29 2.60024 0.00350 0.00877 0.00280 0.01070 2.61094 R30 2.03257 0.00021 -0.00117 0.00205 0.00088 2.03345 R31 2.59566 0.00301 0.00779 0.00384 0.01088 2.60655 R32 2.02709 -0.00094 -0.00161 0.00088 -0.00049 2.02660 R33 2.04522 -0.00366 -0.00220 -0.00985 -0.01179 2.03343 A1 2.05152 -0.00015 -0.00316 0.00060 -0.00298 2.04854 A2 2.04708 0.00003 -0.00363 0.00502 0.00097 2.04805 A3 1.81126 0.00076 0.00429 0.00906 0.01289 1.82416 A4 1.41927 0.00067 0.01145 0.00782 0.01924 1.43851 A5 2.02313 0.00095 -0.00578 0.01231 0.00636 2.02949 A6 1.81154 0.00074 0.00462 0.00805 0.01221 1.82375 A7 1.41877 0.00087 0.01190 0.00697 0.01896 1.43772 A8 2.14732 0.00003 -0.00604 -0.00245 -0.01258 2.13473 A9 1.74134 0.00025 -0.03108 0.00075 -0.03052 1.71083 A10 1.96438 -0.00054 -0.04383 -0.00422 -0.04787 1.91652 A11 1.74217 -0.00002 -0.03188 0.00026 -0.03187 1.71030 A12 1.96900 -0.00114 -0.04447 -0.00657 -0.05092 1.91808 A13 0.91275 0.00125 -0.01248 0.00113 -0.01188 0.90087 A14 1.05108 0.00008 -0.02022 -0.00704 -0.02741 1.02367 A15 0.77909 0.00006 -0.02138 -0.00076 -0.02194 0.75714 A16 1.04587 0.00044 -0.02035 -0.00437 -0.02487 1.02100 A17 1.00481 -0.00069 -0.02359 -0.01432 -0.03754 0.96726 A18 0.78242 -0.00038 -0.02143 -0.00259 -0.02385 0.75857 A19 2.10982 -0.00035 -0.00388 -0.00751 -0.01500 2.09481 A20 2.13089 -0.00240 -0.00545 -0.01338 -0.02242 2.10847 A21 2.12871 -0.00047 0.02556 -0.00197 0.02359 2.15231 A22 1.99781 0.00200 -0.00780 0.01680 0.00574 2.00354 A23 2.15205 0.00177 0.02009 0.00932 0.02932 2.18137 A24 1.37579 0.00203 0.02778 0.01228 0.04111 1.41690 A25 1.43335 0.00163 0.02694 0.01136 0.03863 1.47199 A26 2.08842 0.00132 0.00812 0.00736 0.01539 2.10382 A27 1.39466 0.00200 0.01540 0.01024 0.02633 1.42100 A28 0.83975 -0.00036 -0.01143 -0.00357 -0.01590 0.82385 A29 0.81608 0.00001 -0.00875 -0.00135 -0.01053 0.80555 A30 0.73443 -0.00003 -0.00969 0.00192 -0.00836 0.72607 A31 2.11927 -0.00170 -0.00915 -0.00597 -0.01824 2.10102 A32 2.10405 -0.00021 -0.00425 -0.00621 -0.01332 2.09073 A33 2.12217 0.00071 0.02915 -0.00133 0.02789 2.15006 A34 2.00642 0.00116 -0.00468 0.00877 0.00158 2.00800 A35 1.40748 0.00118 0.01353 0.00736 0.02142 1.42891 A36 2.09562 0.00139 0.00689 0.00656 0.01339 2.10901 A37 1.45726 0.00070 0.02053 0.00735 0.02800 1.48526 A38 1.39709 0.00135 0.02306 0.00832 0.03211 1.42920 A39 2.17198 0.00157 0.01482 0.00710 0.02163 2.19361 A40 0.73021 0.00082 -0.00724 0.00209 -0.00571 0.72450 A41 0.81141 0.00096 -0.00655 -0.00019 -0.00719 0.80422 A42 0.83540 0.00022 -0.01112 -0.00121 -0.01320 0.82220 A43 0.83259 0.00059 -0.00928 -0.00165 -0.01163 0.82096 A44 0.82721 0.00098 -0.00856 -0.00215 -0.01108 0.81613 A45 2.24266 0.00133 0.00908 0.00186 0.01056 2.25322 A46 0.73070 0.00080 -0.00560 0.00122 -0.00494 0.72576 A47 1.46886 0.00073 0.01765 0.00298 0.02085 1.48972 A48 1.98473 0.00215 0.02354 0.01480 0.03860 2.02333 A49 1.50352 0.00042 0.01594 0.00518 0.02124 1.52476 A50 1.30486 0.00197 0.02658 0.01664 0.04415 1.34901 A51 2.18118 0.00047 0.02283 -0.00851 0.01440 2.19557 A52 1.99100 0.00169 -0.00724 0.01463 0.00455 1.99554 A53 2.10400 -0.00016 -0.00348 -0.00613 -0.01155 2.09245 A54 2.12964 -0.00235 -0.00932 -0.01082 -0.02459 2.10506 A55 0.76168 -0.00011 -0.01626 -0.00178 -0.01805 0.74363 A56 0.75773 0.00047 -0.01618 0.00091 -0.01535 0.74238 A57 2.16291 0.00035 -0.01012 0.00216 -0.00786 2.15506 A58 0.89288 0.00156 -0.00729 0.00106 -0.00702 0.88586 A59 1.00101 0.00098 -0.01218 -0.00080 -0.01349 0.98752 A60 1.69821 0.00060 -0.02246 0.00389 -0.01933 1.67887 A61 1.92557 -0.00006 -0.00075 0.00083 0.00018 1.92575 A62 1.00613 0.00053 -0.01172 -0.00376 -0.01598 0.99015 A63 0.94070 0.00008 -0.01210 -0.00724 -0.01968 0.92102 A64 1.89151 -0.00043 -0.03142 0.00093 -0.03086 1.86065 A65 1.54420 0.00032 0.00641 0.00029 0.00677 1.55097 A66 1.92472 0.00009 0.00009 0.00148 0.00163 1.92635 A67 1.69822 0.00083 -0.02371 0.00461 -0.01989 1.67833 A68 1.54611 -0.00007 0.00606 -0.00011 0.00602 1.55213 A69 1.88753 0.00028 -0.03276 0.00368 -0.02951 1.85802 A70 2.05354 -0.00012 -0.00231 0.00410 0.00155 2.05509 A71 2.14301 0.00056 -0.00457 -0.00097 -0.00879 2.13423 A72 2.05848 -0.00051 -0.00292 0.00001 -0.00317 2.05532 A73 0.83195 0.00026 -0.00948 -0.00398 -0.01383 0.81812 A74 0.83711 -0.00015 -0.00850 -0.00493 -0.01416 0.82295 A75 2.22593 0.00165 0.01308 0.00314 0.01597 2.24190 A76 0.73582 -0.00020 -0.00913 0.00115 -0.00853 0.72729 A77 2.18667 -0.00045 0.02220 -0.00969 0.01262 2.19929 A78 1.29299 0.00258 0.02910 0.01894 0.04922 1.34221 A79 1.48326 0.00129 0.01991 0.00873 0.02890 1.51217 A80 1.97936 0.00164 0.02443 0.01505 0.03978 2.01914 A81 1.44997 0.00161 0.01972 0.00731 0.02749 1.47746 A82 2.14253 -0.00302 -0.00648 -0.01822 -0.02990 2.11263 A83 2.10793 -0.00031 -0.00436 -0.00608 -0.01301 2.09493 A84 1.98238 0.00250 -0.00852 0.02145 0.00929 1.99167 D1 -0.22652 -0.00084 -0.05569 0.00401 -0.05087 -0.27739 D2 -3.03390 0.00151 0.03098 0.01574 0.04599 -2.98791 D3 1.53041 0.00081 -0.00434 0.01268 0.00900 1.53941 D4 -3.06997 -0.00052 0.01011 -0.00920 0.00071 -3.06926 D5 0.40583 0.00183 0.09679 0.00253 0.09756 0.50340 D6 -1.31304 0.00114 0.06146 -0.00053 0.06057 -1.25247 D7 -2.16813 -0.00185 -0.03927 -0.00750 -0.04621 -2.21434 D8 1.30768 0.00050 0.04741 0.00424 0.05064 1.35832 D9 -0.41120 -0.00020 0.01208 0.00118 0.01365 -0.39754 D10 -1.82955 -0.00130 -0.04428 -0.00344 -0.04724 -1.87680 D11 1.64626 0.00105 0.04240 0.00830 0.04961 1.69586 D12 -0.07262 0.00036 0.00707 0.00524 0.01262 -0.06000 D13 3.02475 -0.00142 -0.02788 -0.01471 -0.04166 2.98309 D14 0.24595 0.00083 0.04996 -0.00531 0.04398 0.28994 D15 -1.53496 -0.00051 0.00472 -0.00982 -0.00563 -1.54060 D16 -0.41427 -0.00177 -0.09349 -0.00223 -0.09385 -0.50812 D17 3.09012 0.00048 -0.01565 0.00717 -0.00821 3.08191 D18 1.30920 -0.00086 -0.06089 0.00266 -0.05783 1.25137 D19 -1.31770 -0.00053 -0.04449 -0.00303 -0.04641 -1.36411 D20 2.18669 0.00171 0.03335 0.00637 0.03923 2.22592 D21 0.40577 0.00037 -0.01188 0.00186 -0.01039 0.39539 D22 -1.65548 -0.00095 -0.03912 -0.00757 -0.04549 -1.70097 D23 1.84891 0.00129 0.03872 0.00182 0.04015 1.88906 D24 0.06799 -0.00005 -0.00651 -0.00269 -0.00947 0.05852 D25 2.49335 0.00010 -0.00342 0.00160 -0.00196 2.49139 D26 1.48246 -0.00027 -0.00426 -0.00208 -0.00643 1.47604 D27 2.04081 0.00001 -0.00483 0.00289 -0.00169 2.03911 D28 -1.66590 0.00030 -0.01814 0.00575 -0.01277 -1.67867 D29 -2.67678 -0.00007 -0.01898 0.00207 -0.01724 -2.69402 D30 -2.11844 0.00021 -0.01956 0.00704 -0.01251 -2.13095 D31 -2.09801 0.00066 -0.00262 0.00524 0.00204 -2.09598 D32 -3.10890 0.00029 -0.00346 0.00156 -0.00243 -3.11133 D33 -2.55055 0.00057 -0.00403 0.00653 0.00230 -2.54825 D34 -2.54473 0.00069 -0.00061 0.00083 -0.00011 -2.54484 D35 2.72758 0.00032 -0.00145 -0.00285 -0.00458 2.72300 D36 -2.99726 0.00060 -0.00203 0.00212 0.00015 -2.99711 D37 -2.42405 0.00005 0.00482 -0.00473 0.00028 -2.42377 D38 2.42271 0.00023 -0.00351 0.00690 0.00327 2.42597 D39 3.13906 0.00026 0.00030 0.00351 0.00379 -3.14034 D40 3.10807 0.00033 0.00549 0.00339 0.00877 3.11683 D41 1.67164 0.00051 -0.00284 0.01502 0.01175 1.68339 D42 2.38799 0.00054 0.00097 0.01163 0.01227 2.40026 D43 -1.66818 -0.00054 0.00514 -0.01787 -0.01220 -1.68038 D44 -3.10461 -0.00035 -0.00318 -0.00624 -0.00921 -3.11382 D45 -2.38826 -0.00033 0.00062 -0.00963 -0.00869 -2.39695 D46 -1.48331 -0.00007 0.00186 0.00645 0.00834 -1.47498 D47 -2.49691 0.00027 0.00597 0.00031 0.00642 -2.49050 D48 -2.03988 -0.00007 0.00396 -0.00071 0.00298 -2.03690 D49 2.68035 -0.00036 0.01728 -0.00195 0.01560 2.69595 D50 1.66675 -0.00002 0.02139 -0.00810 0.01368 1.68043 D51 2.12378 -0.00036 0.01938 -0.00912 0.01025 2.13403 D52 3.10861 -0.00068 0.00170 0.00078 0.00295 3.11156 D53 2.09500 -0.00034 0.00582 -0.00536 0.00103 2.09604 D54 2.55203 -0.00068 0.00380 -0.00639 -0.00240 2.54964 D55 -2.72649 -0.00058 -0.00008 0.00433 0.00454 -2.72195 D56 2.54310 -0.00025 0.00403 -0.00181 0.00262 2.54572 D57 3.00013 -0.00059 0.00202 -0.00283 -0.00081 2.99931 D58 2.54318 -0.00062 0.00066 -0.00597 -0.00507 2.53811 D59 2.99228 -0.00060 -0.00202 -0.00318 -0.00487 2.98741 D60 2.14210 -0.00025 0.01496 -0.01145 0.00350 2.14561 D61 -1.99205 -0.00010 -0.00038 -0.00441 -0.00469 -1.99674 D62 2.09352 -0.00073 0.00651 -0.00656 0.00026 2.09379 D63 2.54261 -0.00070 0.00383 -0.00377 0.00046 2.54308 D64 1.69244 -0.00036 0.02082 -0.01204 0.00883 1.70128 D65 -2.44172 -0.00020 0.00548 -0.00500 0.00064 -2.44107 D66 3.11138 -0.00058 0.00288 -0.00116 0.00197 3.11336 D67 -2.72271 -0.00056 0.00020 0.00163 0.00217 -2.72054 D68 2.71030 -0.00021 0.01718 -0.00664 0.01054 2.72085 D69 -1.42385 -0.00006 0.00184 0.00040 0.00235 -1.42150 D70 -1.96537 -0.00212 -0.00703 -0.01775 -0.02364 -1.98901 D71 -0.97524 0.00176 0.00615 0.01136 0.01699 -0.95826 D72 1.97078 0.00169 0.00976 0.01323 0.02194 1.99272 D73 -2.53750 0.00036 -0.00186 0.00504 0.00290 -2.53460 D74 -2.98733 0.00080 0.00261 0.00198 0.00418 -2.98315 D75 1.99597 0.00015 0.00085 0.00483 0.00553 2.00151 D76 -2.13289 0.00004 -0.01557 0.00785 -0.00775 -2.14064 D77 -3.11007 0.00000 -0.00517 0.00303 -0.00235 -3.11242 D78 2.72329 0.00044 -0.00070 -0.00003 -0.00108 2.72221 D79 1.42341 -0.00021 -0.00245 0.00282 0.00027 1.42368 D80 -2.70546 -0.00032 -0.01887 0.00584 -0.01301 -2.71847 D81 -2.09371 0.00062 -0.00644 0.00684 0.00013 -2.09358 D82 -2.54354 0.00106 -0.00197 0.00379 0.00140 -2.54213 D83 2.43977 0.00041 -0.00372 0.00663 0.00276 2.44252 D84 -1.68910 0.00030 -0.02014 0.00966 -0.01052 -1.69963 D85 -1.98859 -0.00108 -0.00567 -0.00661 -0.01165 -2.00024 D86 0.36856 0.00030 -0.01243 0.00459 -0.00795 0.36061 D87 0.03064 0.00011 -0.00693 0.00189 -0.00520 0.02544 D88 -1.68310 0.00002 0.00487 -0.00068 0.00381 -1.67929 D89 1.20033 -0.00038 -0.05304 0.01349 -0.03958 1.16075 D90 2.26254 0.00118 0.02629 -0.00070 0.02542 2.28795 D91 1.92462 0.00100 0.03179 -0.00340 0.02816 1.95278 D92 0.21088 0.00090 0.04359 -0.00598 0.03717 0.24805 D93 3.09431 0.00051 -0.01433 0.00819 -0.00621 3.08809 D94 -1.26142 -0.00103 -0.05724 -0.00489 -0.06055 -1.32197 D95 -1.59934 -0.00121 -0.05173 -0.00759 -0.05781 -1.65714 D96 2.97010 -0.00131 -0.03993 -0.01016 -0.04880 2.92131 D97 -0.42965 -0.00170 -0.09785 0.00401 -0.09218 -0.52183 D98 -0.37490 -0.00020 0.01128 -0.00020 0.01108 -0.36381 D99 1.25176 0.00086 0.06145 0.00618 0.06596 1.31772 D100 -2.24705 -0.00146 -0.03158 0.00063 -0.03073 -2.27777 D101 -0.03794 0.00038 0.00719 0.00264 0.00979 -0.02814 D102 1.58872 0.00145 0.05736 0.00902 0.06467 1.65339 D103 -1.91009 -0.00087 -0.03568 0.00346 -0.03201 -1.94210 D104 -1.20492 0.00059 0.05165 -0.01011 0.04146 -1.16346 D105 0.42173 0.00165 0.10182 -0.00374 0.09634 0.51808 D106 -3.07707 -0.00067 0.00879 -0.00929 -0.00034 -3.07742 D107 1.67782 0.00025 -0.00637 0.00466 -0.00127 1.67655 D108 -2.97871 0.00131 0.04380 0.01104 0.05361 -2.92510 D109 -0.19433 -0.00101 -0.04924 0.00549 -0.04308 -0.23741 Item Value Threshold Converged? Maximum Force 0.004175 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.105438 0.001800 NO RMS Displacement 0.015918 0.001200 NO Predicted change in Energy=-1.887167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001545 0.236178 0.013666 2 1 0 -0.002857 0.264109 1.089925 3 6 0 1.208478 0.037908 -0.613061 4 1 0 2.125590 0.171912 -0.067296 5 1 0 1.299214 0.139489 -1.676936 6 6 0 -1.205984 -0.002942 -0.615604 7 1 0 -1.292290 0.101788 -1.679227 8 1 0 -2.125367 0.112675 -0.070798 9 1 0 -2.085452 -2.398439 -1.151847 10 6 0 -1.171242 -2.202638 -0.621105 11 1 0 -1.264818 -2.233782 0.446714 12 6 0 0.044425 -2.452267 -1.228389 13 1 0 0.049099 -2.614644 -2.292111 14 6 0 1.246500 -2.161712 -0.617545 15 1 0 1.343973 -2.184263 0.450209 16 1 0 2.170634 -2.316066 -1.146718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076622 0.000000 3 C 1.377045 2.102061 0.000000 4 H 2.129645 2.424448 1.075598 0.000000 5 H 2.135289 3.060463 1.072558 1.809665 0.000000 6 C 1.379794 2.104200 2.414808 3.380917 2.724468 7 H 2.133066 3.058952 2.719307 3.779569 2.591779 8 H 2.129086 2.423893 3.378485 4.251371 3.782612 9 H 3.555601 4.056095 4.132318 5.051320 4.262952 10 C 2.778300 3.221426 3.268512 4.100523 3.564195 11 H 2.807863 2.871538 3.521490 4.188847 4.088590 12 C 2.961850 3.571487 2.816846 3.544814 2.914257 13 H 3.666928 4.441630 3.346549 4.126319 3.086499 14 C 2.775954 3.218844 2.199953 2.553698 2.533893 15 H 2.803485 2.866655 2.467174 2.535803 3.150647 16 H 3.546661 4.047707 2.598408 2.712418 2.658995 6 7 8 9 10 6 C 0.000000 7 H 1.072246 0.000000 8 H 1.074917 1.811402 0.000000 9 H 2.607572 2.675514 2.734220 0.000000 10 C 2.199977 2.538632 2.563955 1.075084 0.000000 11 H 2.471564 3.158365 2.552298 1.804425 1.072364 12 C 2.817485 2.917750 3.553441 2.131931 1.381649 13 H 3.347670 3.090947 4.135312 2.429661 2.109797 14 C 3.267257 3.563153 4.103810 3.382812 2.418090 15 H 3.520852 4.087838 4.193292 3.791228 2.733927 16 H 4.127247 4.256927 5.050942 4.256886 3.384859 11 12 13 14 15 11 H 0.000000 12 C 2.137247 0.000000 13 H 3.061470 1.076054 0.000000 14 C 2.728472 1.379325 2.107862 0.000000 15 H 2.609264 2.139707 3.063045 1.072432 0.000000 16 H 3.787892 2.132132 2.429400 1.076045 1.803030 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 1.437008 0.001638 0.303210 2 1 0 1.712456 0.001758 1.344000 3 6 0 1.081680 -1.204825 -0.257543 4 1 0 1.324407 -2.124235 0.245130 5 1 0 0.933774 -1.296311 -1.315907 6 6 0 1.076992 1.209979 -0.257264 7 1 0 0.934821 1.295468 -1.316599 8 1 0 1.328717 2.127134 0.243643 9 1 0 -1.364348 2.125667 -0.228957 10 6 0 -1.064921 1.208242 0.244837 11 1 0 -0.847533 1.301509 1.290785 12 6 0 -1.465815 -0.003107 -0.285137 13 1 0 -1.869226 -0.004582 -1.282708 14 6 0 -1.059972 -1.209843 0.245539 15 1 0 -0.837058 -1.307734 1.289970 16 1 0 -1.345849 -2.131178 -0.231209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622102 3.6570076 2.3217589 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 227.6778205843 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) = -231.614205191 A.U. after 14 cycles Convg = 0.2539D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618426 -0.005149028 0.002095570 2 1 -0.000051070 0.003380414 -0.000043730 3 6 0.005434822 -0.012033194 -0.000687612 4 1 -0.001030572 0.001896282 -0.000647675 5 1 -0.001424262 0.000173170 -0.000440815 6 6 -0.002996370 -0.012601586 -0.000341304 7 1 0.000704204 -0.000020458 -0.000697415 8 1 0.000306796 0.001325403 -0.000754349 9 1 0.000510056 -0.000092685 -0.000204974 10 6 -0.003271822 0.011332629 0.001554814 11 1 0.001541783 -0.001742409 0.000365662 12 6 -0.000502660 0.005766328 -0.001616432 13 1 0.000009522 -0.000270313 -0.000010150 14 6 0.004821371 0.010619993 0.001236366 15 1 -0.002169631 -0.002011552 0.000285708 16 1 -0.001263741 -0.000572994 -0.000093665 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601586 RMS 0.003894652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002720506 RMS 0.000683448 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.20D-03 DEPred=-1.89D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 4.97D-01 DXNew= 1.4270D+00 1.4908D+00 Trust test= 1.16D+00 RLast= 4.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Eigenvalues --- 0.01266 0.01829 0.01893 0.02536 0.02718 Eigenvalues --- 0.03363 0.03849 0.03980 0.04171 0.04301 Eigenvalues --- 0.04511 0.04698 0.04860 0.05430 0.05481 Eigenvalues --- 0.05873 0.06034 0.06321 0.06592 0.06714 Eigenvalues --- 0.07184 0.07538 0.09345 0.09600 0.09804 Eigenvalues --- 0.10900 0.26031 0.26459 0.26764 0.26968 Eigenvalues --- 0.28253 0.28460 0.29353 0.30010 0.32447 Eigenvalues --- 0.32618 0.33332 0.34639 0.36528 0.36548 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.27213011D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.12205 -0.12205 Iteration 1 RMS(Cart)= 0.00407128 RMS(Int)= 0.00007148 Iteration 2 RMS(Cart)= 0.00002296 RMS(Int)= 0.00006569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006569 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001197 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001356 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03452 0.00004 -0.00014 0.00019 0.00004 2.03456 R2 2.60224 0.00241 0.00169 0.00382 0.00547 2.60771 R3 2.60743 0.00200 0.00157 0.00237 0.00392 2.61136 R4 5.25023 -0.00109 0.00892 -0.00602 0.00286 5.25308 R5 5.30609 -0.00022 0.01658 -0.00050 0.01623 5.32232 R6 5.59709 -0.00146 0.01462 -0.01837 -0.00372 5.59336 R7 5.24579 -0.00071 0.00879 -0.00425 0.00450 5.25029 R8 5.29782 -0.00015 0.01668 -0.00046 0.01639 5.31421 R9 2.03259 -0.00027 -0.00081 -0.00131 -0.00209 2.03050 R10 2.02684 0.00048 -0.00084 0.00074 -0.00010 2.02675 R11 5.32307 -0.00122 0.00610 -0.01238 -0.00631 5.31676 R12 4.15731 -0.00242 -0.00001 0.00000 0.00000 4.15730 R13 4.66228 -0.00029 0.00963 0.01394 0.02361 4.68589 R14 4.91028 -0.00157 0.00412 0.00049 0.00460 4.91488 R15 4.82579 -0.00109 0.00703 0.00747 0.01447 4.84026 R16 5.50715 -0.00096 0.00982 -0.01919 -0.00927 5.49788 R17 4.78836 -0.00088 0.00418 0.00370 0.00797 4.79634 R18 2.02625 0.00084 0.00036 0.00079 0.00115 2.02740 R19 2.03130 0.00022 0.00044 -0.00082 -0.00038 2.03092 R20 4.92760 -0.00171 0.00395 -0.00171 0.00225 4.92985 R21 4.15735 -0.00272 -0.00001 0.00000 0.00000 4.15736 R22 4.67058 -0.00049 0.00920 0.01344 0.02266 4.69324 R23 5.32428 -0.00146 0.00563 -0.01254 -0.00693 5.31735 R24 4.79732 -0.00099 0.00421 0.00286 0.00715 4.80447 R25 5.51375 -0.00091 0.00927 -0.01853 -0.00916 5.50459 R26 4.84517 -0.00133 0.00582 0.00464 0.01047 4.85564 R27 2.03161 0.00053 0.00026 -0.00067 -0.00039 2.03122 R28 2.02647 0.00028 0.00043 0.00092 0.00141 2.02788 R29 2.61094 0.00179 0.00131 0.00227 0.00351 2.61445 R30 2.03345 0.00005 0.00011 0.00014 0.00025 2.03369 R31 2.60655 0.00199 0.00133 0.00305 0.00431 2.61085 R32 2.02660 0.00007 -0.00006 0.00090 0.00093 2.02753 R33 2.03343 -0.00006 -0.00144 -0.00143 -0.00284 2.03059 A1 2.04854 -0.00007 -0.00036 0.00177 0.00139 2.04993 A2 2.04805 0.00001 0.00012 0.00186 0.00196 2.05001 A3 1.82416 0.00062 0.00157 0.00720 0.00874 1.83289 A4 1.43851 0.00049 0.00235 0.00655 0.00896 1.44746 A5 2.02949 0.00090 0.00078 0.01138 0.01213 2.04161 A6 1.82375 0.00062 0.00149 0.00758 0.00903 1.83279 A7 1.43772 0.00054 0.00231 0.00690 0.00930 1.44703 A8 2.13473 0.00019 -0.00154 0.00107 -0.00061 2.13413 A9 1.71083 0.00037 -0.00372 0.00322 -0.00052 1.71031 A10 1.91652 0.00000 -0.00584 0.00074 -0.00513 1.91139 A11 1.71030 0.00033 -0.00389 0.00332 -0.00058 1.70972 A12 1.91808 -0.00014 -0.00622 0.00009 -0.00616 1.91192 A13 0.90087 0.00094 -0.00145 0.00191 0.00042 0.90129 A14 1.02367 0.00042 -0.00335 -0.00215 -0.00554 1.01813 A15 0.75714 0.00027 -0.00268 0.00128 -0.00142 0.75572 A16 1.02100 0.00055 -0.00304 -0.00102 -0.00409 1.01691 A17 0.96726 -0.00002 -0.00458 -0.00593 -0.01051 0.95675 A18 0.75857 0.00018 -0.00291 0.00063 -0.00231 0.75625 A19 2.09481 -0.00006 -0.00183 0.00019 -0.00185 2.09297 A20 2.10847 -0.00109 -0.00274 -0.00745 -0.01039 2.09808 A21 2.15231 0.00005 0.00288 -0.00367 -0.00079 2.15151 A22 2.00354 0.00065 0.00070 0.00610 0.00655 2.01010 A23 2.18137 0.00127 0.00358 0.00750 0.01109 2.19246 A24 1.41690 0.00104 0.00502 0.00879 0.01390 1.43080 A25 1.47199 0.00068 0.00472 0.00443 0.00919 1.48117 A26 2.10382 0.00082 0.00188 0.00218 0.00396 2.10778 A27 1.42100 0.00076 0.00321 0.00462 0.00790 1.42890 A28 0.82385 0.00021 -0.00194 -0.00043 -0.00245 0.82139 A29 0.80555 0.00058 -0.00129 0.00136 0.00006 0.80561 A30 0.72607 0.00042 -0.00102 0.00100 -0.00008 0.72599 A31 2.10102 -0.00074 -0.00223 -0.00411 -0.00650 2.09452 A32 2.09073 -0.00008 -0.00163 0.00139 -0.00039 2.09034 A33 2.15006 0.00026 0.00340 -0.00360 -0.00020 2.14986 A34 2.00800 0.00031 0.00019 0.00256 0.00259 2.01059 A35 1.42891 0.00057 0.00261 0.00310 0.00576 1.43467 A36 2.10901 0.00082 0.00163 0.00119 0.00277 2.11178 A37 1.48526 0.00046 0.00342 0.00200 0.00544 1.49070 A38 1.42920 0.00079 0.00392 0.00658 0.01055 1.43975 A39 2.19361 0.00113 0.00264 0.00569 0.00831 2.20193 A40 0.72450 0.00051 -0.00070 0.00064 -0.00010 0.72440 A41 0.80422 0.00066 -0.00088 0.00151 0.00061 0.80483 A42 0.82220 0.00035 -0.00161 0.00034 -0.00134 0.82086 A43 0.82096 0.00055 -0.00142 0.00005 -0.00141 0.81955 A44 0.81613 0.00061 -0.00135 0.00097 -0.00040 0.81572 A45 2.25322 0.00082 0.00129 0.00072 0.00199 2.25521 A46 0.72576 0.00046 -0.00060 0.00002 -0.00063 0.72513 A47 1.48972 0.00026 0.00255 0.00120 0.00375 1.49347 A48 2.02333 0.00138 0.00471 0.00799 0.01269 2.03601 A49 1.52476 0.00022 0.00259 -0.00105 0.00155 1.52631 A50 1.34901 0.00116 0.00539 0.01026 0.01572 1.36474 A51 2.19557 0.00003 0.00176 -0.00759 -0.00583 2.18974 A52 1.99554 0.00067 0.00055 0.00529 0.00566 2.00120 A53 2.09245 -0.00013 -0.00141 -0.00075 -0.00223 2.09021 A54 2.10506 -0.00105 -0.00300 -0.00394 -0.00716 2.09790 A55 0.74363 0.00043 -0.00220 0.00180 -0.00044 0.74319 A56 0.74238 0.00049 -0.00187 0.00223 0.00033 0.74270 A57 2.15506 0.00025 -0.00096 0.00177 0.00081 2.15587 A58 0.88586 0.00109 -0.00086 0.00363 0.00273 0.88859 A59 0.98752 0.00088 -0.00165 0.00252 0.00084 0.98836 A60 1.67887 0.00058 -0.00236 0.00612 0.00372 1.68259 A61 1.92575 -0.00001 0.00002 0.00045 0.00048 1.92623 A62 0.99015 0.00077 -0.00195 0.00152 -0.00048 0.98967 A63 0.92102 0.00046 -0.00240 -0.00068 -0.00312 0.91790 A64 1.86065 0.00034 -0.00377 0.00584 0.00202 1.86268 A65 1.55097 -0.00015 0.00083 -0.00082 0.00004 1.55101 A66 1.92635 0.00002 0.00020 0.00003 0.00024 1.92659 A67 1.67833 0.00065 -0.00243 0.00650 0.00403 1.68236 A68 1.55213 -0.00020 0.00074 -0.00123 -0.00047 1.55166 A69 1.85802 0.00050 -0.00360 0.00689 0.00324 1.86127 A70 2.05509 -0.00005 0.00019 0.00210 0.00229 2.05738 A71 2.13423 0.00029 -0.00107 -0.00010 -0.00133 2.13290 A72 2.05532 -0.00018 -0.00039 0.00205 0.00167 2.05698 A73 0.81812 0.00056 -0.00169 0.00051 -0.00121 0.81692 A74 0.82295 0.00043 -0.00173 -0.00073 -0.00252 0.82043 A75 2.24190 0.00099 0.00195 0.00232 0.00425 2.24615 A76 0.72729 0.00035 -0.00104 0.00049 -0.00061 0.72668 A77 2.19929 -0.00019 0.00154 -0.00831 -0.00677 2.19252 A78 1.34221 0.00134 0.00601 0.01132 0.01743 1.35964 A79 1.51217 0.00042 0.00353 0.00119 0.00474 1.51690 A80 2.01914 0.00135 0.00485 0.00865 0.01346 2.03260 A81 1.47746 0.00052 0.00335 0.00349 0.00688 1.48434 A82 2.11263 -0.00145 -0.00365 -0.00754 -0.01146 2.10116 A83 2.09493 -0.00007 -0.00159 -0.00082 -0.00251 2.09242 A84 1.99167 0.00102 0.00113 0.00831 0.00918 2.00085 D1 -0.27739 -0.00019 -0.00621 0.00647 0.00033 -0.27706 D2 -2.98791 0.00100 0.00561 0.00809 0.01361 -2.97430 D3 1.53941 0.00076 0.00110 0.01011 0.01124 1.55065 D4 -3.06926 -0.00063 0.00009 -0.00922 -0.00912 -3.07838 D5 0.50340 0.00056 0.01191 -0.00760 0.00417 0.50756 D6 -1.25247 0.00032 0.00739 -0.00558 0.00179 -1.25068 D7 -2.21434 -0.00113 -0.00564 -0.00460 -0.01016 -2.22450 D8 1.35832 0.00007 0.00618 -0.00298 0.00313 1.36145 D9 -0.39754 -0.00018 0.00167 -0.00096 0.00075 -0.39679 D10 -1.87680 -0.00075 -0.00577 -0.00236 -0.00810 -1.88490 D11 1.69586 0.00044 0.00605 -0.00074 0.00518 1.70105 D12 -0.06000 0.00019 0.00154 0.00128 0.00281 -0.05720 D13 2.98309 -0.00106 -0.00508 -0.00789 -0.01290 2.97019 D14 0.28994 0.00015 0.00537 -0.00813 -0.00281 0.28713 D15 -1.54060 -0.00064 -0.00069 -0.00936 -0.01006 -1.55066 D16 -0.50812 -0.00063 -0.01145 0.00778 -0.00356 -0.51168 D17 3.08191 0.00057 -0.00100 0.00754 0.00653 3.08844 D18 1.25137 -0.00022 -0.00706 0.00631 -0.00072 1.25065 D19 -1.36411 -0.00012 -0.00566 0.00371 -0.00190 -1.36601 D20 2.22592 0.00109 0.00479 0.00347 0.00819 2.23411 D21 0.39539 0.00030 -0.00127 0.00224 0.00094 0.39632 D22 -1.70097 -0.00049 -0.00555 0.00105 -0.00438 -1.70536 D23 1.88906 0.00072 0.00490 0.00081 0.00571 1.89476 D24 0.05852 -0.00007 -0.00116 -0.00041 -0.00154 0.05698 D25 2.49139 -0.00018 -0.00024 -0.00180 -0.00205 2.48934 D26 1.47604 -0.00024 -0.00078 -0.00129 -0.00208 1.47395 D27 2.03911 -0.00017 -0.00021 -0.00405 -0.00424 2.03488 D28 -1.67867 0.00009 -0.00156 0.00368 0.00208 -1.67659 D29 -2.69402 0.00003 -0.00210 0.00418 0.00205 -2.69198 D30 -2.13095 0.00011 -0.00153 0.00142 -0.00011 -2.13105 D31 -2.09598 0.00030 0.00025 0.00275 0.00296 -2.09302 D32 -3.11133 0.00024 -0.00030 0.00325 0.00292 -3.10841 D33 -2.54825 0.00031 0.00028 0.00049 0.00077 -2.54748 D34 -2.54484 0.00025 -0.00001 0.00065 0.00066 -2.54418 D35 2.72300 0.00019 -0.00056 0.00116 0.00063 2.72362 D36 -2.99711 0.00026 0.00002 -0.00160 -0.00153 -2.99864 D37 -2.42377 -0.00003 0.00003 -0.00312 -0.00308 -2.42685 D38 2.42597 0.00004 0.00040 0.00190 0.00229 2.42826 D39 -3.14034 0.00001 0.00046 -0.00069 -0.00022 -3.14057 D40 3.11683 0.00019 0.00107 0.00281 0.00388 3.12071 D41 1.68339 0.00025 0.00143 0.00783 0.00925 1.69264 D42 2.40026 0.00022 0.00150 0.00525 0.00673 2.40700 D43 -1.68038 -0.00029 -0.00149 -0.00941 -0.01088 -1.69126 D44 -3.11382 -0.00023 -0.00112 -0.00439 -0.00551 -3.11933 D45 -2.39695 -0.00025 -0.00106 -0.00697 -0.00803 -2.40497 D46 -1.47498 0.00019 0.00102 0.00157 0.00259 -1.47238 D47 -2.49050 0.00019 0.00078 0.00073 0.00154 -2.48896 D48 -2.03690 0.00013 0.00036 0.00317 0.00351 -2.03340 D49 2.69595 -0.00014 0.00190 -0.00415 -0.00222 2.69373 D50 1.68043 -0.00015 0.00167 -0.00499 -0.00328 1.67715 D51 2.13403 -0.00021 0.00125 -0.00255 -0.00131 2.13272 D52 3.11156 -0.00028 0.00036 -0.00219 -0.00181 3.10975 D53 2.09604 -0.00028 0.00013 -0.00303 -0.00286 2.09318 D54 2.54964 -0.00034 -0.00029 -0.00059 -0.00090 2.54874 D55 -2.72195 -0.00023 0.00055 -0.00068 -0.00014 -2.72209 D56 2.54572 -0.00024 0.00032 -0.00152 -0.00120 2.54452 D57 2.99931 -0.00030 -0.00010 0.00092 0.00077 3.00008 D58 2.53811 -0.00029 -0.00062 0.00040 -0.00022 2.53790 D59 2.98741 -0.00025 -0.00059 0.00148 0.00089 2.98829 D60 2.14561 -0.00024 0.00043 -0.00471 -0.00430 2.14130 D61 -1.99674 -0.00001 -0.00057 0.00093 0.00036 -1.99638 D62 2.09379 -0.00042 0.00003 -0.00450 -0.00443 2.08935 D63 2.54308 -0.00037 0.00006 -0.00341 -0.00333 2.53975 D64 1.70128 -0.00037 0.00108 -0.00961 -0.00852 1.69276 D65 -2.44107 -0.00013 0.00008 -0.00396 -0.00385 -2.44492 D66 3.11336 -0.00020 0.00024 -0.00346 -0.00321 3.11015 D67 -2.72054 -0.00016 0.00027 -0.00237 -0.00210 -2.72264 D68 2.72085 -0.00016 0.00129 -0.00857 -0.00729 2.71356 D69 -1.42150 0.00008 0.00029 -0.00292 -0.00263 -1.42413 D70 -1.98901 -0.00088 -0.00288 -0.00746 -0.01036 -1.99937 D71 -0.95826 0.00094 0.00207 0.00681 0.00891 -0.94935 D72 1.99272 0.00068 0.00268 0.00530 0.00797 2.00069 D73 -2.53460 0.00018 0.00035 -0.00183 -0.00149 -2.53609 D74 -2.98315 0.00017 0.00051 -0.00348 -0.00297 -2.98613 D75 2.00151 -0.00004 0.00068 -0.00323 -0.00256 1.99894 D76 -2.14064 0.00010 -0.00095 0.00242 0.00147 -2.13918 D77 -3.11242 0.00012 -0.00029 0.00402 0.00373 -3.10870 D78 2.72221 0.00010 -0.00013 0.00237 0.00224 2.72445 D79 1.42368 -0.00011 0.00003 0.00262 0.00265 1.42633 D80 -2.71847 0.00003 -0.00159 0.00826 0.00668 -2.71178 D81 -2.09358 0.00034 0.00002 0.00402 0.00402 -2.08956 D82 -2.54213 0.00033 0.00017 0.00237 0.00254 -2.53960 D83 2.44252 0.00012 0.00034 0.00262 0.00294 2.44547 D84 -1.69963 0.00026 -0.00128 0.00827 0.00698 -1.69265 D85 -2.00024 -0.00042 -0.00142 -0.00526 -0.00668 -2.00692 D86 0.36061 0.00046 -0.00097 0.00791 0.00693 0.36754 D87 0.02544 0.00010 -0.00063 0.00575 0.00511 0.03055 D88 -1.67929 0.00011 0.00047 0.00262 0.00305 -1.67624 D89 1.16075 0.00030 -0.00483 0.01840 0.01354 1.17430 D90 2.28795 0.00069 0.00310 -0.00112 0.00198 2.28993 D91 1.95278 0.00033 0.00344 -0.00328 0.00016 1.95294 D92 0.24805 0.00035 0.00454 -0.00641 -0.00190 0.24615 D93 3.08809 0.00054 -0.00076 0.00937 0.00859 3.09669 D94 -1.32197 -0.00037 -0.00739 0.00174 -0.00554 -1.32751 D95 -1.65714 -0.00073 -0.00706 -0.00042 -0.00735 -1.66450 D96 2.92131 -0.00072 -0.00596 -0.00356 -0.00942 2.91189 D97 -0.52183 -0.00053 -0.01125 0.01222 0.00108 -0.52075 D98 -0.36381 -0.00034 0.00135 -0.00600 -0.00465 -0.36846 D99 1.31772 0.00027 0.00805 -0.00173 0.00618 1.32390 D100 -2.27777 -0.00075 -0.00375 0.00026 -0.00347 -2.28125 D101 -0.02814 0.00005 0.00120 -0.00420 -0.00301 -0.03116 D102 1.65339 0.00066 0.00789 0.00008 0.00781 1.66121 D103 -1.94210 -0.00036 -0.00391 0.00206 -0.00184 -1.94394 D104 -1.16346 -0.00017 0.00506 -0.01677 -0.01169 -1.17515 D105 0.51808 0.00044 0.01176 -0.01249 -0.00087 0.51721 D106 -3.07742 -0.00059 -0.00004 -0.01050 -0.01052 -3.08794 D107 1.67655 0.00004 -0.00015 -0.00098 -0.00110 1.67545 D108 -2.92510 0.00065 0.00654 0.00330 0.00973 -2.91537 D109 -0.23741 -0.00037 -0.00526 0.00529 0.00007 -0.23734 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.027723 0.001800 NO RMS Displacement 0.004078 0.001200 NO Predicted change in Energy=-2.239852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001316 0.236791 0.014343 2 1 0 -0.002830 0.276017 1.090272 3 6 0 1.211257 0.036686 -0.613244 4 1 0 2.126523 0.180160 -0.068966 5 1 0 1.292052 0.142363 -1.677470 6 6 0 -1.207156 -0.004023 -0.616150 7 1 0 -1.286958 0.103620 -1.680602 8 1 0 -2.126762 0.118538 -0.073637 9 1 0 -2.085385 -2.401894 -1.149606 10 6 0 -1.171808 -2.203716 -0.619078 11 1 0 -1.256435 -2.246637 0.449827 12 6 0 0.044633 -2.447843 -1.231257 13 1 0 0.049106 -2.609377 -2.295239 14 6 0 1.248673 -2.162944 -0.616482 15 1 0 1.334192 -2.198933 0.452422 16 1 0 2.170572 -2.321501 -1.145255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076645 0.000000 3 C 1.379942 2.105529 0.000000 4 H 2.130222 2.426348 1.074494 0.000000 5 H 2.131654 3.058590 1.072507 1.812472 0.000000 6 C 1.381870 2.107297 2.418757 3.383305 2.719167 7 H 2.131537 3.058832 2.717501 3.775591 2.579303 8 H 2.130551 2.427051 3.382343 4.253735 3.776392 9 H 3.558199 4.065132 4.135480 5.057168 4.261333 10 C 2.779811 3.230706 3.270845 4.106638 3.562988 11 H 2.816450 2.888855 3.526073 4.195581 4.089927 12 C 2.959880 3.579268 2.813509 3.548463 2.909351 13 H 3.665704 4.448582 3.343852 4.129585 3.081984 14 C 2.778334 3.229210 2.199950 2.561353 2.538113 15 H 2.812161 2.884416 2.479667 2.561195 3.165420 16 H 3.550581 4.058123 2.600840 2.723720 2.669396 6 7 8 9 10 6 C 0.000000 7 H 1.072853 0.000000 8 H 1.074717 1.813237 0.000000 9 H 2.608763 2.682730 2.740802 0.000000 10 C 2.199979 2.542418 2.569495 1.074875 0.000000 11 H 2.483557 3.172281 2.574012 1.808162 1.073108 12 C 2.813821 2.912903 3.555467 2.132077 1.383506 13 H 3.344459 3.085968 4.136597 2.431373 2.112986 14 C 3.269868 3.563578 4.110159 3.384857 2.420826 15 H 3.523908 4.089251 4.198287 3.781692 2.725467 16 H 4.130340 4.257033 5.056604 4.256718 3.385593 11 12 13 14 15 11 H 0.000000 12 C 2.135253 0.000000 13 H 3.061275 1.076184 0.000000 14 C 2.723892 1.381604 2.111040 0.000000 15 H 2.591068 2.135344 3.060973 1.072923 0.000000 16 H 3.780777 2.131426 2.430217 1.074542 1.807520 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 1.437502 0.001290 0.304722 2 1 0 1.723143 0.001404 1.342784 3 6 0 1.080103 -1.207599 -0.256610 4 1 0 1.331043 -2.125365 0.242660 5 1 0 0.936956 -1.289222 -1.316383 6 6 0 1.076411 1.211156 -0.256885 7 1 0 0.937554 1.290081 -1.317782 8 1 0 1.334355 2.128368 0.240311 9 1 0 -1.366301 2.126533 -0.227076 10 6 0 -1.065267 1.209626 0.246228 11 1 0 -0.859920 1.294112 1.296112 12 6 0 -1.462017 -0.002465 -0.289975 13 1 0 -1.863970 -0.003668 -1.288275 14 6 0 -1.061616 -1.211197 0.246192 15 1 0 -0.852097 -1.296944 1.294960 16 1 0 -1.351462 -2.130159 -0.229348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5535566 3.6545378 2.3203810 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 227.5217083957 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) = -231.614556395 A.U. after 11 cycles Convg = 0.7018D-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 -0.000260374 -0.005022606 0.001129499 2 1 -0.000091071 0.002771212 -0.000129734 3 6 0.001190284 -0.011398201 0.000201828 4 1 -0.000196553 0.001578113 -0.000593364 5 1 -0.000379692 -0.000422381 -0.000487619 6 6 -0.000273177 -0.011727439 0.000285641 7 1 0.000189237 -0.000636597 -0.000294588 8 1 0.000165554 0.001064289 -0.000763805 9 1 0.000212119 0.000079521 0.000104996 10 6 -0.000472568 0.010697798 0.000565388 11 1 0.000828469 -0.000916765 -0.000213261 12 6 -0.000390236 0.005034253 -0.000418481 13 1 -0.000072834 0.000225141 0.000064870 14 6 0.000637340 0.010207963 0.000732930 15 1 -0.000981802 -0.001111456 -0.000132787 16 1 -0.000104695 -0.000422846 -0.000051513 ------------------------------------------------------------------- Cartesian Forces: Max 0.011727439 RMS 0.003412478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002416231 RMS 0.000537069 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.51D-04 DEPred=-2.24D-04 R= 1.57D+00 SS= 1.41D+00 RLast= 9.40D-02 DXNew= 2.4000D+00 2.8208D-01 Trust test= 1.57D+00 RLast= 9.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01349 0.01738 0.01865 0.01902 0.02530 Eigenvalues --- 0.03091 0.03357 0.03984 0.04058 0.04173 Eigenvalues --- 0.04329 0.04708 0.04855 0.05433 0.05493 Eigenvalues --- 0.05612 0.05889 0.06038 0.06476 0.06585 Eigenvalues --- 0.07029 0.07836 0.09285 0.09537 0.09807 Eigenvalues --- 0.10921 0.25826 0.26271 0.26659 0.27041 Eigenvalues --- 0.28215 0.28412 0.29824 0.30428 0.32460 Eigenvalues --- 0.33247 0.33947 0.36444 0.36544 0.36730 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.88411480D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.60829 -1.74344 0.13515 Iteration 1 RMS(Cart)= 0.00774791 RMS(Int)= 0.00014205 Iteration 2 RMS(Cart)= 0.00007157 RMS(Int)= 0.00010804 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010804 Iteration 1 RMS(Cart)= 0.00000297 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00001421 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001611 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001781 Iteration 6 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001925 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03456 -0.00003 0.00023 -0.00057 -0.00034 2.03422 R2 2.60771 0.00092 0.00693 -0.00324 0.00388 2.61159 R3 2.61136 0.00069 0.00457 -0.00370 0.00103 2.61239 R4 5.25308 -0.00142 -0.00528 -0.00096 -0.00630 5.24678 R5 5.32232 -0.00052 0.00774 0.00399 0.01151 5.33383 R6 5.59336 -0.00138 -0.02218 -0.00420 -0.02654 5.56682 R7 5.25029 -0.00122 -0.00250 -0.00090 -0.00342 5.24687 R8 5.31421 -0.00041 0.00789 0.00691 0.01452 5.32873 R9 2.03050 0.00022 -0.00246 0.00027 -0.00214 2.02835 R10 2.02675 0.00069 0.00078 -0.00030 0.00047 2.02721 R11 5.31676 -0.00161 -0.01689 -0.00848 -0.02542 5.29134 R12 4.15730 -0.00227 0.00000 0.00000 0.00007 4.15738 R13 4.68589 -0.00066 0.02730 0.01013 0.03739 4.72329 R14 4.91488 -0.00121 0.00282 0.00451 0.00728 4.92216 R15 4.84026 -0.00090 0.01548 0.01272 0.02817 4.86843 R16 5.49788 -0.00104 -0.02579 -0.01265 -0.03871 5.45917 R17 4.79634 -0.00106 0.00820 -0.00207 0.00622 4.80255 R18 2.02740 0.00066 0.00144 -0.00038 0.00103 2.02843 R19 2.03092 0.00019 -0.00109 -0.00002 -0.00109 2.02983 R20 4.92985 -0.00152 -0.00076 0.00097 0.00016 4.93001 R21 4.15736 -0.00242 0.00001 0.00000 0.00007 4.15743 R22 4.69324 -0.00080 0.02627 0.00828 0.03452 4.72777 R23 5.31735 -0.00176 -0.01737 -0.00873 -0.02618 5.29117 R24 4.80447 -0.00120 0.00684 -0.00430 0.00260 4.80707 R25 5.50459 -0.00114 -0.02500 -0.01585 -0.04108 5.46351 R26 4.85564 -0.00116 0.01039 0.00916 0.01955 4.87519 R27 2.03122 0.00048 -0.00092 -0.00004 -0.00090 2.03032 R28 2.02788 0.00012 0.00178 -0.00081 0.00111 2.02899 R29 2.61445 0.00051 0.00420 -0.00447 -0.00006 2.61439 R30 2.03369 -0.00010 0.00028 -0.00082 -0.00054 2.03315 R31 2.61085 0.00076 0.00546 -0.00346 0.00223 2.61308 R32 2.02753 0.00008 0.00156 -0.00086 0.00088 2.02842 R33 2.03059 0.00057 -0.00297 0.00066 -0.00225 2.02834 A1 2.04993 0.00007 0.00263 0.00291 0.00531 2.05523 A2 2.05001 0.00009 0.00302 0.00241 0.00520 2.05521 A3 1.83289 0.00054 0.01231 0.00711 0.01931 1.85221 A4 1.44746 0.00044 0.01180 0.00729 0.01918 1.46664 A5 2.04161 0.00072 0.01864 0.00916 0.02773 2.06934 A6 1.83279 0.00054 0.01288 0.00720 0.01995 1.85273 A7 1.44703 0.00045 0.01240 0.00752 0.02002 1.46705 A8 2.13413 -0.00010 0.00072 -0.00315 -0.00229 2.13184 A9 1.71031 0.00003 0.00329 -0.00219 0.00109 1.71140 A10 1.91139 -0.00014 -0.00178 -0.00351 -0.00534 1.90605 A11 1.70972 0.00002 0.00338 -0.00207 0.00131 1.71103 A12 1.91192 -0.00017 -0.00302 -0.00321 -0.00630 1.90562 A13 0.90129 0.00047 0.00227 -0.00193 0.00031 0.90160 A14 1.01813 0.00024 -0.00520 -0.00329 -0.00859 1.00954 A15 0.75572 0.00016 0.00068 -0.00109 -0.00038 0.75535 A16 1.01691 0.00027 -0.00322 -0.00359 -0.00690 1.01000 A17 0.95675 -0.00001 -0.01183 -0.00514 -0.01708 0.93968 A18 0.75625 0.00016 -0.00050 -0.00084 -0.00132 0.75494 A19 2.09297 -0.00017 -0.00094 -0.00052 -0.00133 2.09164 A20 2.09808 -0.00025 -0.01368 0.00137 -0.01215 2.08593 A21 2.15151 0.00030 -0.00447 0.00020 -0.00434 2.14717 A22 2.01010 -0.00003 0.00976 -0.00373 0.00614 2.01623 A23 2.19246 0.00094 0.01387 0.00796 0.02183 2.21428 A24 1.43080 0.00068 0.01680 0.00920 0.02596 1.45676 A25 1.48117 0.00047 0.00955 0.00482 0.01441 1.49558 A26 2.10778 0.00049 0.00429 -0.00226 0.00165 2.10943 A27 1.42890 0.00027 0.00915 0.00037 0.00951 1.43841 A28 0.82139 0.00025 -0.00180 -0.00047 -0.00226 0.81914 A29 0.80561 0.00046 0.00151 0.00020 0.00177 0.80738 A30 0.72599 0.00035 0.00100 -0.00184 -0.00082 0.72517 A31 2.09452 -0.00016 -0.00799 0.00046 -0.00736 2.08716 A32 2.09034 -0.00019 0.00117 -0.00012 0.00118 2.09152 A33 2.14986 0.00034 -0.00409 0.00062 -0.00356 2.14630 A34 2.01059 -0.00011 0.00395 -0.00195 0.00214 2.01273 A35 1.43467 0.00024 0.00638 -0.00056 0.00583 1.44050 A36 2.11178 0.00050 0.00264 -0.00312 -0.00070 2.11107 A37 1.49070 0.00041 0.00496 0.00286 0.00785 1.49854 A38 1.43975 0.00057 0.01263 0.00768 0.02028 1.46004 A39 2.20193 0.00083 0.01045 0.00580 0.01622 2.21815 A40 0.72440 0.00035 0.00061 -0.00113 -0.00051 0.72389 A41 0.80483 0.00041 0.00195 0.00032 0.00233 0.80716 A42 0.82086 0.00027 -0.00037 -0.00081 -0.00116 0.81969 A43 0.81955 0.00045 -0.00070 -0.00029 -0.00095 0.81860 A44 0.81572 0.00035 0.00085 -0.00127 -0.00039 0.81534 A45 2.25521 0.00054 0.00177 -0.00004 0.00171 2.25692 A46 0.72513 0.00032 -0.00034 -0.00096 -0.00129 0.72384 A47 1.49347 0.00010 0.00322 0.00191 0.00507 1.49854 A48 2.03601 0.00101 0.01519 0.00555 0.02053 2.05654 A49 1.52631 0.00018 -0.00038 -0.00106 -0.00146 1.52484 A50 1.36474 0.00074 0.01932 0.00720 0.02647 1.39121 A51 2.18974 0.00014 -0.01133 -0.00392 -0.01538 2.17436 A52 2.00120 0.00017 0.00848 -0.00140 0.00719 2.00839 A53 2.09021 -0.00019 -0.00203 0.00153 -0.00045 2.08976 A54 2.09790 -0.00043 -0.00819 -0.00121 -0.00909 2.08881 A55 0.74319 0.00039 0.00174 0.00084 0.00262 0.74581 A56 0.74270 0.00037 0.00260 0.00076 0.00343 0.74613 A57 2.15587 0.00011 0.00237 -0.00158 0.00070 2.15657 A58 0.88859 0.00057 0.00535 -0.00055 0.00494 0.89354 A59 0.98836 0.00055 0.00317 -0.00006 0.00321 0.99156 A60 1.68259 0.00020 0.00859 0.00115 0.00982 1.69241 A61 1.92623 -0.00001 0.00074 -0.00142 -0.00081 1.92541 A62 0.98967 0.00054 0.00139 0.00011 0.00157 0.99124 A63 0.91790 0.00039 -0.00236 -0.00016 -0.00250 0.91540 A64 1.86268 0.00024 0.00743 0.00267 0.01016 1.87283 A65 1.55101 -0.00022 -0.00085 -0.00221 -0.00318 1.54783 A66 1.92659 -0.00001 0.00016 -0.00171 -0.00167 1.92492 A67 1.68236 0.00023 0.00916 0.00106 0.01029 1.69265 A68 1.55166 -0.00022 -0.00157 -0.00263 -0.00433 1.54733 A69 1.86127 0.00027 0.00920 0.00248 0.01178 1.87305 A70 2.05738 0.00003 0.00347 0.00133 0.00481 2.06218 A71 2.13290 -0.00004 -0.00095 -0.00237 -0.00368 2.12922 A72 2.05698 0.00001 0.00311 0.00217 0.00528 2.06226 A73 0.81692 0.00037 -0.00007 -0.00147 -0.00151 0.81540 A74 0.82043 0.00045 -0.00213 -0.00012 -0.00222 0.81821 A75 2.24615 0.00064 0.00468 0.00192 0.00656 2.25271 A76 0.72668 0.00032 0.00017 -0.00178 -0.00161 0.72507 A77 2.19252 0.00005 -0.01259 -0.00448 -0.01717 2.17535 A78 1.35964 0.00080 0.02138 0.00796 0.02926 1.38890 A79 1.51690 0.00026 0.00371 0.00085 0.00454 1.52144 A80 2.03260 0.00103 0.01627 0.00615 0.02205 2.05465 A81 1.48434 0.00020 0.00735 0.00336 0.01064 1.49498 A82 2.10116 -0.00057 -0.01440 -0.00006 -0.01413 2.08703 A83 2.09242 -0.00014 -0.00227 0.00075 -0.00140 2.09102 A84 2.00085 0.00028 0.01351 -0.00292 0.01066 2.01151 D1 -0.27706 -0.00027 0.00740 -0.00116 0.00619 -0.27086 D2 -2.97430 0.00089 0.01568 0.00714 0.02295 -2.95134 D3 1.55065 0.00049 0.01685 0.00541 0.02223 1.57287 D4 -3.07838 -0.00050 -0.01476 -0.00896 -0.02370 -3.10208 D5 0.50756 0.00066 -0.00648 -0.00066 -0.00694 0.50063 D6 -1.25068 0.00027 -0.00531 -0.00239 -0.00766 -1.25834 D7 -2.22450 -0.00095 -0.01009 -0.00926 -0.01935 -2.24385 D8 1.36145 0.00021 -0.00182 -0.00096 -0.00259 1.35885 D9 -0.39679 -0.00019 -0.00064 -0.00269 -0.00332 -0.40011 D10 -1.88490 -0.00075 -0.00665 -0.00904 -0.01574 -1.90063 D11 1.70105 0.00041 0.00163 -0.00074 0.00103 1.70207 D12 -0.05720 0.00002 0.00281 -0.00247 0.00030 -0.05690 D13 2.97019 -0.00093 -0.01511 -0.00574 -0.02097 2.94922 D14 0.28713 0.00022 -0.01046 -0.00127 -0.01171 0.27542 D15 -1.55066 -0.00047 -0.01542 -0.00571 -0.02110 -1.57176 D16 -0.51168 -0.00070 0.00696 0.00215 0.00894 -0.50275 D17 3.08844 0.00044 0.01161 0.00662 0.01820 3.10664 D18 1.25065 -0.00025 0.00666 0.00218 0.00881 1.25946 D19 -1.36601 -0.00025 0.00322 0.00236 0.00541 -1.36060 D20 2.23411 0.00090 0.00786 0.00682 0.01468 2.24879 D21 0.39632 0.00021 0.00291 0.00238 0.00529 0.40161 D22 -1.70536 -0.00045 -0.00090 0.00239 0.00140 -1.70396 D23 1.89476 0.00069 0.00375 0.00686 0.01067 1.90543 D24 0.05698 0.00001 -0.00120 0.00242 0.00127 0.05825 D25 2.48934 -0.00019 -0.00303 -0.00161 -0.00468 2.48465 D26 1.47395 -0.00024 -0.00248 -0.00101 -0.00349 1.47047 D27 2.03488 -0.00023 -0.00659 -0.00829 -0.01489 2.01999 D28 -1.67659 0.00008 0.00507 0.00300 0.00808 -1.66851 D29 -2.69198 0.00003 0.00562 0.00361 0.00928 -2.68270 D30 -2.13105 0.00003 0.00152 -0.00367 -0.00212 -2.13318 D31 -2.09302 0.00017 0.00448 0.00190 0.00635 -2.08667 D32 -3.10841 0.00012 0.00503 0.00250 0.00755 -3.10086 D33 -2.54748 0.00012 0.00092 -0.00478 -0.00385 -2.55134 D34 -2.54418 0.00010 0.00108 0.00110 0.00221 -2.54197 D35 2.72362 0.00005 0.00163 0.00170 0.00341 2.72703 D36 -2.99864 0.00006 -0.00248 -0.00558 -0.00799 -3.00663 D37 -2.42685 -0.00002 -0.00499 -0.00097 -0.00597 -2.43282 D38 2.42826 0.00001 0.00324 0.00083 0.00406 2.43232 D39 -3.14057 -0.00003 -0.00087 -0.00072 -0.00159 3.14102 D40 3.12071 0.00016 0.00505 0.00312 0.00819 3.12890 D41 1.69264 0.00019 0.01329 0.00491 0.01822 1.71086 D42 2.40700 0.00015 0.00917 0.00336 0.01256 2.41956 D43 -1.69126 -0.00017 -0.01585 -0.00400 -0.01990 -1.71116 D44 -3.11933 -0.00014 -0.00762 -0.00221 -0.00987 -3.12920 D45 -2.40497 -0.00018 -0.01173 -0.00376 -0.01553 -2.42050 D46 -1.47238 0.00022 0.00304 0.00007 0.00312 -1.46927 D47 -2.48896 0.00018 0.00161 0.00186 0.00353 -2.48543 D48 -2.03340 0.00021 0.00523 0.00753 0.01278 -2.02062 D49 2.69373 -0.00007 -0.00568 -0.00407 -0.00982 2.68391 D50 1.67715 -0.00011 -0.00712 -0.00228 -0.00941 1.66774 D51 2.13272 -0.00008 -0.00349 0.00339 -0.00016 2.13255 D52 3.10975 -0.00015 -0.00331 -0.00326 -0.00662 3.10313 D53 2.09318 -0.00019 -0.00474 -0.00147 -0.00621 2.08697 D54 2.54874 -0.00015 -0.00112 0.00420 0.00304 2.55178 D55 -2.72209 -0.00008 -0.00084 -0.00213 -0.00306 -2.72515 D56 2.54452 -0.00012 -0.00228 -0.00034 -0.00265 2.54187 D57 3.00008 -0.00009 0.00135 0.00533 0.00660 3.00669 D58 2.53790 -0.00013 0.00033 0.00354 0.00394 2.54184 D59 2.98829 -0.00004 0.00208 0.00467 0.00679 2.99509 D60 2.14130 -0.00014 -0.00739 0.00070 -0.00672 2.13458 D61 -1.99638 -0.00001 0.00122 0.00226 0.00352 -1.99286 D62 2.08935 -0.00022 -0.00716 -0.00118 -0.00831 2.08104 D63 2.53975 -0.00012 -0.00541 -0.00006 -0.00546 2.53429 D64 1.69276 -0.00023 -0.01489 -0.00403 -0.01898 1.67378 D65 -2.44492 -0.00010 -0.00628 -0.00246 -0.00874 -2.45366 D66 3.11015 -0.00007 -0.00543 -0.00374 -0.00918 3.10097 D67 -2.72264 0.00002 -0.00368 -0.00262 -0.00633 -2.72897 D68 2.71356 -0.00008 -0.01315 -0.00658 -0.01984 2.69371 D69 -1.42413 0.00005 -0.00454 -0.00502 -0.00961 -1.43373 D70 -1.99937 -0.00042 -0.01347 -0.00308 -0.01677 -2.01614 D71 -0.94935 0.00045 0.01203 0.00074 0.01285 -0.93650 D72 2.00069 0.00037 0.00985 0.00424 0.01423 2.01491 D73 -2.53609 0.00009 -0.00279 -0.00370 -0.00658 -2.54267 D74 -2.98613 -0.00002 -0.00534 -0.00452 -0.00993 -2.99606 D75 1.99894 -0.00004 -0.00487 -0.00300 -0.00792 1.99102 D76 -2.13918 0.00008 0.00341 -0.00064 0.00278 -2.13640 D77 -3.10870 0.00005 0.00631 0.00321 0.00953 -3.09917 D78 2.72445 -0.00005 0.00375 0.00238 0.00617 2.73063 D79 1.42633 -0.00008 0.00423 0.00391 0.00819 1.43452 D80 -2.71178 0.00005 0.01251 0.00627 0.01888 -2.69290 D81 -2.08956 0.00021 0.00645 0.00183 0.00824 -2.08132 D82 -2.53960 0.00010 0.00389 0.00100 0.00489 -2.53471 D83 2.44547 0.00008 0.00436 0.00253 0.00690 2.45237 D84 -1.69265 0.00020 0.01264 0.00489 0.01760 -1.67505 D85 -2.00692 -0.00013 -0.00917 -0.00233 -0.01157 -2.01849 D86 0.36754 0.00034 0.01222 0.00465 0.01677 0.38432 D87 0.03055 0.00009 0.00892 0.00447 0.01324 0.04380 D88 -1.67624 0.00021 0.00439 0.00508 0.00932 -1.66692 D89 1.17430 0.00016 0.02713 0.00993 0.03684 1.21114 D90 2.28993 0.00055 -0.00026 0.00113 0.00097 2.29090 D91 1.95294 0.00030 -0.00355 0.00095 -0.00256 1.95038 D92 0.24615 0.00042 -0.00808 0.00155 -0.00648 0.23967 D93 3.09669 0.00038 0.01466 0.00641 0.02104 3.11772 D94 -1.32751 -0.00046 -0.00072 -0.00183 -0.00264 -1.33015 D95 -1.66450 -0.00070 -0.00402 -0.00201 -0.00617 -1.67067 D96 2.91189 -0.00059 -0.00855 -0.00140 -0.01009 2.90180 D97 -0.52075 -0.00063 0.01419 0.00345 0.01743 -0.50333 D98 -0.36846 -0.00030 -0.00897 -0.00504 -0.01395 -0.38241 D99 1.32390 0.00040 0.00102 0.00306 0.00423 1.32814 D100 -2.28125 -0.00059 -0.00144 -0.00317 -0.00471 -2.28596 D101 -0.03116 -0.00005 -0.00617 -0.00464 -0.01069 -0.04185 D102 1.66121 0.00065 0.00383 0.00346 0.00749 1.66870 D103 -1.94394 -0.00035 0.00137 -0.00277 -0.00145 -1.94539 D104 -1.17515 -0.00011 -0.02441 -0.01026 -0.03447 -1.20962 D105 0.51721 0.00058 -0.01442 -0.00216 -0.01629 0.50092 D106 -3.08794 -0.00041 -0.01687 -0.00839 -0.02524 -3.11317 D107 1.67545 -0.00015 -0.00160 -0.00554 -0.00703 1.66842 D108 -2.91537 0.00054 0.00840 0.00256 0.01116 -2.90422 D109 -0.23734 -0.00045 0.00594 -0.00367 0.00221 -0.23513 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.045033 0.001800 NO RMS Displacement 0.007758 0.001200 NO Predicted change in Energy=-2.668907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001192 0.231698 0.016654 2 1 0 -0.003613 0.294801 1.091265 3 6 0 1.212632 0.033738 -0.613708 4 1 0 2.126854 0.195561 -0.075089 5 1 0 1.278615 0.141122 -1.679034 6 6 0 -1.206535 -0.006543 -0.616956 7 1 0 -1.275169 0.100266 -1.682819 8 1 0 -2.127734 0.128971 -0.081414 9 1 0 -2.084549 -2.406384 -1.142250 10 6 0 -1.169938 -2.206252 -0.615213 11 1 0 -1.238592 -2.267067 0.454556 12 6 0 0.044525 -2.433333 -1.237725 13 1 0 0.047968 -2.589728 -2.302189 14 6 0 1.249095 -2.165949 -0.613540 15 1 0 1.315569 -2.222763 0.456284 16 1 0 2.170422 -2.330831 -1.138945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076465 0.000000 3 C 1.381996 2.110530 0.000000 4 H 2.130329 2.430869 1.073359 0.000000 5 H 2.126374 3.056515 1.072756 1.815245 0.000000 6 C 1.382415 2.110888 2.419504 3.383186 2.706619 7 H 2.128027 3.057816 2.708611 3.763992 2.554114 8 H 2.131279 2.431988 3.383851 4.255114 3.762413 9 H 3.555688 4.076185 4.135814 5.064077 4.253093 10 C 2.776477 3.244634 3.270198 4.114520 3.554897 11 H 2.822543 2.914402 3.527519 4.203724 4.085084 12 C 2.945835 3.587370 2.800055 3.549493 2.888867 13 H 3.652383 4.454066 3.330163 4.127903 3.059470 14 C 2.776522 3.245139 2.199989 2.576261 2.541402 15 H 2.819843 2.912314 2.499455 2.605539 3.185734 16 H 3.552165 4.073599 2.604692 2.741595 2.682828 6 7 8 9 10 6 C 0.000000 7 H 1.073397 0.000000 8 H 1.074140 1.814438 0.000000 9 H 2.608847 2.688979 2.748684 0.000000 10 C 2.200015 2.543793 2.579842 1.074400 0.000000 11 H 2.501827 3.189667 2.611290 1.812413 1.073693 12 C 2.799967 2.891163 3.552628 2.131384 1.383476 13 H 3.329660 3.061108 4.129994 2.434483 2.115712 14 C 3.270040 3.556824 4.117377 3.383863 2.419369 15 H 3.524838 4.084624 4.204297 3.761626 2.706681 16 H 4.132630 4.251839 5.063906 4.255644 3.383463 11 12 13 14 15 11 H 0.000000 12 C 2.130222 0.000000 13 H 3.059247 1.075898 0.000000 14 C 2.709177 1.382784 2.115144 0.000000 15 H 2.554546 2.128276 3.057883 1.073391 0.000000 16 H 3.763601 2.130658 2.434128 1.073350 1.813066 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 1.432928 0.000225 0.309303 2 1 0 1.740544 0.000577 1.340879 3 6 0 1.076233 -1.209585 -0.255535 4 1 0 1.342329 -2.126854 0.234271 5 1 0 0.935647 -1.276293 -1.316944 6 6 0 1.075404 1.209919 -0.256284 7 1 0 0.936311 1.277820 -1.318463 8 1 0 1.344868 2.128258 0.231383 9 1 0 -1.366435 2.127643 -0.220389 10 6 0 -1.065713 1.209368 0.249369 11 1 0 -0.878741 1.277980 1.304428 12 6 0 -1.448962 -0.000610 -0.301156 13 1 0 -1.845070 -0.000466 -1.301483 14 6 0 -1.065220 -1.210001 0.248579 15 1 0 -0.876527 -1.276565 1.303156 16 1 0 -1.360948 -2.127996 -0.222494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527445 3.6623073 2.3275556 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 227.5965120354 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) = -231.614912495 A.U. after 11 cycles Convg = 0.9431D-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 0.000116429 -0.002136358 0.000495974 2 1 -0.000050817 0.001511917 -0.000164204 3 6 -0.002253634 -0.011034394 0.001075074 4 1 0.000705051 0.000889017 -0.000457644 5 1 0.000783339 -0.001056439 -0.000310374 6 6 0.001690464 -0.011028114 0.000851882 7 1 -0.000419439 -0.001227209 0.000089848 8 1 -0.000198045 0.000579757 -0.000524343 9 1 -0.000235776 0.000299665 0.000341374 10 6 0.001406830 0.010499611 -0.000688649 11 1 -0.000168405 0.000111674 -0.000649362 12 6 -0.000085964 0.001177025 0.000765178 13 1 -0.000054243 0.000998021 -0.000119703 14 6 -0.002607302 0.010465323 -0.000353328 15 1 0.000503858 0.000007101 -0.000481483 16 1 0.000867654 -0.000056597 0.000129761 ------------------------------------------------------------------- Cartesian Forces: Max 0.011034394 RMS 0.003227851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002224246 RMS 0.000497943 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 5 6 7 DE= -3.56D-04 DEPred=-2.67D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.4000D+00 5.5870D-01 Trust test= 1.33D+00 RLast= 1.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01095 0.01498 0.01844 0.01892 0.02519 Eigenvalues --- 0.03177 0.03345 0.03984 0.04062 0.04171 Eigenvalues --- 0.04398 0.04718 0.04841 0.05419 0.05492 Eigenvalues --- 0.05518 0.05850 0.06045 0.06480 0.06562 Eigenvalues --- 0.07010 0.08094 0.09269 0.09555 0.09815 Eigenvalues --- 0.11404 0.25666 0.26226 0.26486 0.27026 Eigenvalues --- 0.28149 0.28331 0.29817 0.30711 0.32454 Eigenvalues --- 0.33176 0.34047 0.36518 0.36546 0.39890 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.64170700D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86506 -1.90597 1.07449 -0.03358 Iteration 1 RMS(Cart)= 0.00410932 RMS(Int)= 0.00004479 Iteration 2 RMS(Cart)= 0.00002018 RMS(Int)= 0.00003776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003776 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03422 -0.00008 -0.00038 -0.00007 -0.00045 2.03378 R2 2.61159 -0.00006 -0.00187 0.00097 -0.00088 2.61072 R3 2.61239 0.00000 -0.00276 0.00101 -0.00173 2.61066 R4 5.24678 -0.00134 -0.00597 0.00393 -0.00207 5.24472 R5 5.33383 -0.00057 -0.00237 0.00342 0.00109 5.33492 R6 5.56682 -0.00076 -0.01506 0.00297 -0.01205 5.55478 R7 5.24687 -0.00136 -0.00522 0.00389 -0.00136 5.24550 R8 5.32873 -0.00046 0.00008 0.00501 0.00514 5.33387 R9 2.02835 0.00081 0.00009 0.00065 0.00076 2.02912 R10 2.02721 0.00080 0.00027 0.00036 0.00061 2.02782 R11 5.29134 -0.00159 -0.01375 -0.00017 -0.01396 5.27738 R12 4.15738 -0.00222 0.00006 0.00000 0.00000 4.15738 R13 4.72329 -0.00123 0.01042 0.00055 0.01095 4.73423 R14 4.92216 -0.00108 0.00265 0.00105 0.00371 4.92586 R15 4.86843 -0.00090 0.01125 0.00635 0.01758 4.88600 R16 5.45917 -0.00086 -0.02113 -0.00733 -0.02843 5.43073 R17 4.80255 -0.00143 -0.00177 -0.00703 -0.00887 4.79369 R18 2.02843 0.00051 -0.00020 0.00004 -0.00016 2.02827 R19 2.02983 0.00042 -0.00043 0.00017 -0.00025 2.02958 R20 4.93001 -0.00138 -0.00112 -0.00080 -0.00191 4.92810 R21 4.15743 -0.00221 0.00005 0.00000 0.00000 4.15742 R22 4.72777 -0.00127 0.00881 -0.00039 0.00839 4.73616 R23 5.29117 -0.00158 -0.01389 -0.00023 -0.01415 5.27702 R24 4.80707 -0.00153 -0.00404 -0.00807 -0.01217 4.79491 R25 5.46351 -0.00102 -0.02346 -0.00889 -0.03232 5.43119 R26 4.87519 -0.00109 0.00762 0.00465 0.01225 4.88744 R27 2.03032 0.00056 -0.00030 -0.00017 -0.00047 2.02985 R28 2.02899 0.00011 -0.00039 0.00000 -0.00047 2.02852 R29 2.61439 -0.00007 -0.00334 0.00101 -0.00234 2.61205 R30 2.03315 -0.00003 -0.00069 0.00053 -0.00016 2.03299 R31 2.61308 0.00002 -0.00219 0.00098 -0.00121 2.61187 R32 2.02842 0.00022 -0.00022 0.00017 -0.00017 2.02825 R33 2.02834 0.00105 0.00061 0.00028 0.00089 2.02923 A1 2.05523 0.00016 0.00305 0.00021 0.00323 2.05847 A2 2.05521 0.00013 0.00249 0.00055 0.00301 2.05822 A3 1.85221 0.00038 0.00804 0.00451 0.01256 1.86476 A4 1.46664 0.00030 0.00791 0.00477 0.01264 1.47928 A5 2.06934 0.00046 0.01158 0.00502 0.01660 2.08594 A6 1.85273 0.00038 0.00826 0.00438 0.01265 1.86538 A7 1.46705 0.00027 0.00827 0.00468 0.01288 1.47993 A8 2.13184 -0.00036 -0.00177 -0.00016 -0.00202 2.12982 A9 1.71140 -0.00028 0.00046 -0.00123 -0.00079 1.71061 A10 1.90605 -0.00023 -0.00089 -0.00174 -0.00262 1.90342 A11 1.71103 -0.00026 0.00066 -0.00126 -0.00061 1.71042 A12 1.90562 -0.00017 -0.00075 -0.00163 -0.00235 1.90326 A13 0.90160 0.00015 -0.00056 -0.00027 -0.00084 0.90076 A14 1.00954 0.00024 -0.00259 -0.00038 -0.00294 1.00660 A15 0.75535 0.00013 0.00041 -0.00037 0.00006 0.75541 A16 1.01000 0.00018 -0.00254 -0.00051 -0.00304 1.00696 A17 0.93968 0.00020 -0.00509 -0.00042 -0.00549 0.93419 A18 0.75494 0.00020 0.00047 -0.00031 0.00019 0.75512 A19 2.09164 -0.00023 0.00027 0.00208 0.00226 2.09390 A20 2.08593 0.00052 -0.00045 0.00036 -0.00010 2.08583 A21 2.14717 0.00061 -0.00214 0.00157 -0.00058 2.14659 A22 2.01623 -0.00065 -0.00132 -0.00296 -0.00419 2.01204 A23 2.21428 0.00057 0.00832 0.00386 0.01216 2.22644 A24 1.45676 0.00020 0.00937 0.00429 0.01365 1.47041 A25 1.49558 0.00018 0.00420 0.00145 0.00569 1.50127 A26 2.10943 0.00022 -0.00218 -0.00417 -0.00614 2.10329 A27 1.43841 -0.00023 0.00089 -0.00313 -0.00225 1.43617 A28 0.81914 0.00037 0.00007 0.00027 0.00036 0.81950 A29 0.80738 0.00038 0.00112 0.00068 0.00180 0.80918 A30 0.72517 0.00031 -0.00091 -0.00066 -0.00155 0.72362 A31 2.08716 0.00031 -0.00022 -0.00003 -0.00028 2.08688 A32 2.09152 -0.00024 0.00098 0.00190 0.00281 2.09433 A33 2.14630 0.00052 -0.00193 0.00172 -0.00023 2.14607 A34 2.01273 -0.00044 -0.00079 -0.00180 -0.00254 2.01019 A35 1.44050 -0.00011 -0.00024 -0.00348 -0.00370 1.43681 A36 2.11107 0.00023 -0.00304 -0.00452 -0.00747 2.10360 A37 1.49854 0.00024 0.00207 0.00071 0.00281 1.50135 A38 1.46004 0.00025 0.00764 0.00361 0.01126 1.47129 A39 2.21815 0.00054 0.00610 0.00303 0.00912 2.22727 A40 0.72389 0.00026 -0.00053 -0.00032 -0.00084 0.72305 A41 0.80716 0.00029 0.00114 0.00082 0.00196 0.80912 A42 0.81969 0.00029 -0.00006 0.00016 0.00012 0.81981 A43 0.81860 0.00042 0.00026 0.00031 0.00059 0.81919 A44 0.81534 0.00023 -0.00029 -0.00003 -0.00032 0.81502 A45 2.25692 0.00031 -0.00024 -0.00072 -0.00094 2.25597 A46 0.72384 0.00027 -0.00063 -0.00017 -0.00080 0.72304 A47 1.49854 -0.00007 0.00118 -0.00003 0.00120 1.49974 A48 2.05654 0.00060 0.00585 0.00083 0.00676 2.06330 A49 1.52484 0.00007 -0.00217 -0.00186 -0.00396 1.52088 A50 1.39121 0.00021 0.00802 0.00123 0.00924 1.40045 A51 2.17436 0.00037 -0.00675 -0.00092 -0.00769 2.16667 A52 2.00839 -0.00031 0.00049 -0.00159 -0.00111 2.00728 A53 2.08976 -0.00018 0.00155 0.00238 0.00389 2.09365 A54 2.08881 0.00013 -0.00124 -0.00037 -0.00163 2.08718 A55 0.74581 0.00035 0.00211 0.00057 0.00273 0.74854 A56 0.74613 0.00028 0.00211 0.00054 0.00267 0.74880 A57 2.15657 -0.00004 -0.00051 -0.00272 -0.00323 2.15334 A58 0.89354 0.00018 0.00119 0.00036 0.00154 0.89507 A59 0.99156 0.00033 0.00145 0.00110 0.00256 0.99412 A60 1.69241 -0.00017 0.00397 0.00046 0.00443 1.69684 A61 1.92541 -0.00005 -0.00119 -0.00217 -0.00337 1.92205 A62 0.99124 0.00042 0.00132 0.00117 0.00252 0.99376 A63 0.91540 0.00043 0.00042 0.00164 0.00212 0.91752 A64 1.87283 0.00009 0.00564 0.00131 0.00700 1.87983 A65 1.54783 -0.00028 -0.00257 -0.00266 -0.00526 1.54257 A66 1.92492 -0.00006 -0.00164 -0.00195 -0.00360 1.92132 A67 1.69265 -0.00018 0.00404 0.00046 0.00449 1.69714 A68 1.54733 -0.00025 -0.00305 -0.00248 -0.00555 1.54177 A69 1.87305 0.00001 0.00582 0.00123 0.00707 1.88012 A70 2.06218 0.00007 0.00183 -0.00013 0.00174 2.06392 A71 2.12922 -0.00032 -0.00210 0.00032 -0.00185 2.12737 A72 2.06226 0.00012 0.00273 -0.00063 0.00215 2.06441 A73 0.81540 0.00028 -0.00052 -0.00001 -0.00054 0.81486 A74 0.81821 0.00050 0.00022 0.00039 0.00064 0.81885 A75 2.25271 0.00033 0.00179 0.00022 0.00203 2.25474 A76 0.72507 0.00033 -0.00105 -0.00052 -0.00155 0.72352 A77 2.17535 0.00041 -0.00739 -0.00097 -0.00839 2.16695 A78 1.38890 0.00014 0.00882 0.00160 0.01042 1.39933 A79 1.52144 0.00004 -0.00003 -0.00104 -0.00100 1.52044 A80 2.05465 0.00064 0.00640 0.00118 0.00777 2.06242 A81 1.49498 -0.00013 0.00296 0.00068 0.00367 1.49864 A82 2.08703 0.00028 -0.00130 0.00022 -0.00106 2.08597 A83 2.09102 -0.00017 0.00096 0.00205 0.00297 2.09399 A84 2.01151 -0.00045 -0.00002 -0.00253 -0.00254 2.00897 D1 -0.27086 -0.00043 0.00331 -0.00062 0.00270 -0.26817 D2 -2.95134 0.00062 0.00723 0.00143 0.00868 -2.94267 D3 1.57287 0.00011 0.00783 0.00439 0.01226 1.58513 D4 -3.10208 -0.00019 -0.01099 -0.00292 -0.01392 -3.11600 D5 0.50063 0.00086 -0.00706 -0.00087 -0.00794 0.49268 D6 -1.25834 0.00035 -0.00646 0.00209 -0.00436 -1.26270 D7 -2.24385 -0.00076 -0.00772 -0.00530 -0.01304 -2.25689 D8 1.35885 0.00029 -0.00380 -0.00324 -0.00706 1.35180 D9 -0.40011 -0.00022 -0.00319 -0.00028 -0.00347 -0.40359 D10 -1.90063 -0.00071 -0.00676 -0.00543 -0.01219 -1.91282 D11 1.70207 0.00034 -0.00284 -0.00338 -0.00621 1.69586 D12 -0.05690 -0.00017 -0.00224 -0.00042 -0.00262 -0.05952 D13 2.94922 -0.00062 -0.00612 -0.00062 -0.00674 2.94248 D14 0.27542 0.00038 -0.00572 -0.00032 -0.00605 0.26937 D15 -1.57176 -0.00017 -0.00797 -0.00426 -0.01224 -1.58400 D16 -0.50275 -0.00085 0.00828 0.00162 0.00991 -0.49283 D17 3.10664 0.00015 0.00868 0.00192 0.01061 3.11725 D18 1.25946 -0.00040 0.00643 -0.00201 0.00442 1.26388 D19 -1.36060 -0.00029 0.00510 0.00400 0.00913 -1.35147 D20 2.24879 0.00071 0.00550 0.00431 0.00982 2.25861 D21 0.40161 0.00016 0.00325 0.00037 0.00363 0.40524 D22 -1.70396 -0.00034 0.00424 0.00427 0.00849 -1.69547 D23 1.90543 0.00066 0.00464 0.00457 0.00918 1.91461 D24 0.05825 0.00011 0.00239 0.00064 0.00299 0.06124 D25 2.48465 -0.00016 -0.00198 -0.00127 -0.00325 2.48141 D26 1.47047 -0.00022 -0.00107 -0.00086 -0.00193 1.46854 D27 2.01999 -0.00026 -0.00853 -0.00500 -0.01353 2.00646 D28 -1.66851 0.00002 0.00440 0.00000 0.00441 -1.66410 D29 -2.68270 -0.00004 0.00532 0.00041 0.00573 -2.67697 D30 -2.13318 -0.00008 -0.00215 -0.00373 -0.00588 -2.13905 D31 -2.08667 0.00006 0.00249 0.00091 0.00340 -2.08327 D32 -3.10086 0.00000 0.00340 0.00131 0.00472 -3.09614 D33 -2.55134 -0.00004 -0.00406 -0.00282 -0.00689 -2.55823 D34 -2.54197 0.00002 0.00122 0.00115 0.00233 -2.53964 D35 2.72703 -0.00004 0.00214 0.00156 0.00365 2.73068 D36 -3.00663 -0.00008 -0.00532 -0.00258 -0.00796 -3.01459 D37 -2.43282 0.00008 -0.00195 0.00116 -0.00077 -2.43359 D38 2.43232 -0.00008 0.00124 -0.00066 0.00055 2.43287 D39 3.14102 -0.00003 -0.00102 0.00047 -0.00056 3.14047 D40 3.12890 0.00009 0.00334 0.00116 0.00452 3.13342 D41 1.71086 -0.00007 0.00653 -0.00067 0.00584 1.71670 D42 2.41956 -0.00002 0.00427 0.00047 0.00473 2.42429 D43 -1.71116 0.00014 -0.00630 0.00106 -0.00521 -1.71637 D44 -3.12920 -0.00003 -0.00311 -0.00076 -0.00389 -3.13309 D45 -2.42050 0.00002 -0.00537 0.00037 -0.00500 -2.42550 D46 -1.46927 0.00023 0.00028 0.00094 0.00121 -1.46805 D47 -2.48543 0.00016 0.00167 0.00189 0.00354 -2.48189 D48 -2.02062 0.00026 0.00751 0.00519 0.01271 -2.00790 D49 2.68391 0.00007 -0.00566 -0.00065 -0.00631 2.67760 D50 1.66774 0.00000 -0.00427 0.00031 -0.00398 1.66376 D51 2.13255 0.00011 0.00157 0.00360 0.00519 2.13774 D52 3.10313 0.00000 -0.00374 -0.00150 -0.00524 3.09789 D53 2.08697 -0.00008 -0.00236 -0.00054 -0.00291 2.08406 D54 2.55178 0.00003 0.00348 0.00275 0.00626 2.55804 D55 -2.72515 0.00004 -0.00234 -0.00163 -0.00393 -2.72908 D56 2.54187 -0.00003 -0.00095 -0.00067 -0.00160 2.54027 D57 3.00669 0.00007 0.00488 0.00262 0.00757 3.01425 D58 2.54184 0.00003 0.00347 0.00371 0.00726 2.54910 D59 2.99509 0.00013 0.00479 0.00383 0.00869 3.00378 D60 2.13458 0.00006 -0.00122 0.00362 0.00247 2.13705 D61 -1.99286 0.00003 0.00251 0.00287 0.00544 -1.98742 D62 2.08104 -0.00002 -0.00257 0.00030 -0.00229 2.07874 D63 2.53429 0.00008 -0.00125 0.00042 -0.00086 2.53343 D64 1.67378 0.00001 -0.00726 0.00021 -0.00708 1.66670 D65 -2.45366 -0.00002 -0.00353 -0.00054 -0.00411 -2.45777 D66 3.10097 0.00004 -0.00454 -0.00116 -0.00569 3.09528 D67 -2.72897 0.00014 -0.00321 -0.00105 -0.00425 -2.73322 D68 2.69371 0.00007 -0.00922 -0.00125 -0.01048 2.68324 D69 -1.43373 0.00004 -0.00550 -0.00201 -0.00750 -1.44124 D70 -2.01614 0.00005 -0.00451 0.00001 -0.00441 -2.02055 D71 -0.93650 -0.00002 0.00241 -0.00151 0.00085 -0.93565 D72 2.01491 0.00004 0.00475 0.00073 0.00542 2.02034 D73 -2.54267 0.00000 -0.00404 -0.00327 -0.00736 -2.55002 D74 -2.99606 -0.00012 -0.00536 -0.00333 -0.00874 -3.00479 D75 1.99102 -0.00002 -0.00400 -0.00200 -0.00603 1.98499 D76 -2.13640 -0.00001 0.00061 -0.00324 -0.00266 -2.13905 D77 -3.09917 -0.00002 0.00428 0.00114 0.00542 -3.09375 D78 2.73063 -0.00013 0.00297 0.00108 0.00404 2.73467 D79 1.43452 -0.00004 0.00433 0.00241 0.00675 1.44127 D80 -2.69290 -0.00002 0.00894 0.00117 0.01012 -2.68278 D81 -2.08132 0.00006 0.00295 0.00017 0.00313 -2.07819 D82 -2.53471 -0.00006 0.00164 0.00011 0.00175 -2.53296 D83 2.45237 0.00003 0.00300 0.00144 0.00446 2.45683 D84 -1.67505 0.00005 0.00761 0.00020 0.00784 -1.66722 D85 -2.01849 0.00013 -0.00344 -0.00022 -0.00361 -2.02210 D86 0.38432 0.00020 0.00703 0.00159 0.00859 0.39291 D87 0.04380 0.00008 0.00596 0.00147 0.00743 0.05123 D88 -1.66692 0.00035 0.00502 0.00395 0.00897 -1.65795 D89 1.21114 -0.00020 0.01644 0.00195 0.01837 1.22951 D90 2.29090 0.00045 -0.00036 0.00026 -0.00015 2.29074 D91 1.95038 0.00033 -0.00143 0.00015 -0.00132 1.94907 D92 0.23967 0.00060 -0.00238 0.00262 0.00022 0.23989 D93 3.11772 0.00005 0.00905 0.00062 0.00962 3.12734 D94 -1.33015 -0.00045 0.00144 0.00079 0.00223 -1.32792 D95 -1.67067 -0.00057 0.00038 0.00068 0.00107 -1.66960 D96 2.90180 -0.00031 -0.00057 0.00315 0.00261 2.90441 D97 -0.50333 -0.00085 0.01086 0.00115 0.01200 -0.49132 D98 -0.38241 -0.00023 -0.00686 -0.00172 -0.00852 -0.39093 D99 1.32814 0.00046 -0.00055 0.00003 -0.00054 1.32760 D100 -2.28596 -0.00048 -0.00149 -0.00126 -0.00272 -2.28868 D101 -0.04185 -0.00013 -0.00578 -0.00154 -0.00729 -0.04913 D102 1.66870 0.00056 0.00052 0.00021 0.00069 1.66939 D103 -1.94539 -0.00038 -0.00042 -0.00108 -0.00149 -1.94688 D104 -1.20962 0.00017 -0.01625 -0.00211 -0.01831 -1.22793 D105 0.50092 0.00087 -0.00995 -0.00036 -0.01033 0.49059 D106 -3.11317 -0.00007 -0.01089 -0.00165 -0.01251 -3.12568 D107 1.66842 -0.00038 -0.00498 -0.00404 -0.00897 1.65945 D108 -2.90422 0.00031 0.00133 -0.00229 -0.00099 -2.90521 D109 -0.23513 -0.00063 0.00039 -0.00358 -0.00317 -0.23830 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.027454 0.001800 NO RMS Displacement 0.004110 0.001200 NO Predicted change in Energy=-4.530507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001477 0.228888 0.019288 2 1 0 -0.004361 0.306040 1.092745 3 6 0 1.211315 0.031768 -0.612303 4 1 0 2.127686 0.204071 -0.079814 5 1 0 1.274723 0.134003 -1.678616 6 6 0 -1.205298 -0.008346 -0.615594 7 1 0 -1.270283 0.091655 -1.682262 8 1 0 -2.128813 0.134432 -0.086224 9 1 0 -2.085669 -2.406992 -1.137382 10 6 0 -1.168452 -2.208050 -0.614949 11 1 0 -1.231767 -2.274495 0.454567 12 6 0 0.044109 -2.425980 -1.241675 13 1 0 0.047154 -2.575201 -2.307083 14 6 0 1.247699 -2.167922 -0.613109 15 1 0 1.310087 -2.231911 0.456466 16 1 0 2.171704 -2.334652 -1.134175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076229 0.000000 3 C 1.381532 2.111938 0.000000 4 H 2.131613 2.435347 1.073764 0.000000 5 H 2.126162 3.057137 1.073077 1.813456 0.000000 6 C 1.381500 2.111756 2.416948 3.382450 2.701996 7 H 2.126964 3.057643 2.703096 3.758546 2.545361 8 H 2.132044 2.435716 3.382862 4.257073 3.757627 9 H 3.553816 4.082383 4.134412 5.068378 4.247567 10 C 2.775384 3.254532 3.268040 4.119372 3.547633 11 H 2.823120 2.927961 3.525012 4.208892 4.078458 12 C 2.939461 3.593856 2.792670 3.550828 2.873820 13 H 3.643801 4.456796 3.320216 4.124766 3.040013 14 C 2.775800 3.255469 2.199991 2.585562 2.536709 15 H 2.822562 2.928108 2.505248 2.624895 3.187064 16 H 3.553158 4.082608 2.606653 2.749314 2.682396 6 7 8 9 10 6 C 0.000000 7 H 1.073314 0.000000 8 H 1.074010 1.812799 0.000000 9 H 2.607838 2.684210 2.750569 0.000000 10 C 2.200013 2.537355 2.586323 1.074151 0.000000 11 H 2.506267 3.188446 2.626799 1.811355 1.073447 12 C 2.792481 2.874062 3.551389 2.132415 1.382239 13 H 3.319415 3.039434 4.124216 2.438325 2.115612 14 C 3.268175 3.548099 4.120591 3.382803 2.416485 15 H 3.524304 4.078164 4.209527 3.755284 2.700306 16 H 4.133373 4.246721 5.068434 4.257988 3.382642 11 12 13 14 15 11 H 0.000000 12 C 2.127920 0.000000 13 H 3.058231 1.075812 0.000000 14 C 2.701674 1.382142 2.115829 0.000000 15 H 2.542211 2.126980 3.057786 1.073302 0.000000 16 H 3.756505 2.132265 2.438706 1.073822 1.811927 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 -1.431371 0.000046 0.310797 2 1 0 -1.753417 -0.000369 1.337713 3 6 0 -1.074248 1.208680 -0.255150 4 1 0 -1.349257 2.128387 0.225971 5 1 0 -0.927397 1.272616 -1.316207 6 6 0 -1.074375 -1.208269 -0.255834 7 1 0 -0.927389 -1.272745 -1.317079 8 1 0 -1.350329 -2.128686 0.223935 9 1 0 1.365098 -2.129178 -0.214349 10 6 0 1.066494 -1.208191 0.250861 11 1 0 0.884082 -1.271433 1.306803 12 6 0 1.442743 -0.000131 -0.305565 13 1 0 1.833066 -0.000750 -1.308071 14 6 0 1.066933 1.208294 0.250128 15 1 0 0.884194 1.270778 1.305912 16 1 0 1.364292 2.128810 -0.216049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5581989 3.6674169 2.3323517 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 227.7244334888 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) = -231.615033389 A.U. after 13 cycles Convg = 0.9478D-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 0.000069593 -0.000336349 0.000501065 2 1 -0.000007681 0.000991290 -0.000093171 3 6 -0.001106046 -0.011091775 0.000664054 4 1 0.000348564 0.000351724 -0.000193277 5 1 0.000553086 -0.000958010 -0.000072976 6 6 0.001013670 -0.011082360 0.000509608 7 1 -0.000332003 -0.001010821 0.000071282 8 1 -0.000160697 0.000269224 -0.000147726 9 1 -0.000198632 0.000347989 -0.000025736 10 6 0.000788073 0.010799332 -0.000425632 11 1 -0.000240930 0.000218915 -0.000416325 12 6 0.000007283 -0.000815645 0.000529894 13 1 0.000002702 0.001057046 -0.000140088 14 6 -0.001557792 0.010857353 -0.000380739 15 1 0.000424970 0.000170486 -0.000336178 16 1 0.000395839 0.000231599 -0.000044056 ------------------------------------------------------------------- Cartesian Forces: Max 0.011091775 RMS 0.003207631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002269979 RMS 0.000486060 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 5 6 7 8 DE= -1.21D-04 DEPred=-4.53D-05 R= 2.67D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4000D+00 3.1783D-01 Trust test= 2.67D+00 RLast= 1.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00724 0.01464 0.01842 0.01891 0.02511 Eigenvalues --- 0.03239 0.03339 0.03978 0.04079 0.04167 Eigenvalues --- 0.04524 0.04686 0.04827 0.04974 0.05453 Eigenvalues --- 0.05518 0.05834 0.06051 0.06553 0.06565 Eigenvalues --- 0.07160 0.07551 0.09220 0.09424 0.09750 Eigenvalues --- 0.11108 0.25566 0.26278 0.26423 0.26918 Eigenvalues --- 0.28136 0.28311 0.29800 0.30175 0.32461 Eigenvalues --- 0.33120 0.33709 0.35894 0.36535 0.36548 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.75838158D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.76388 -2.56033 1.45003 -0.64131 -0.01228 Iteration 1 RMS(Cart)= 0.00470436 RMS(Int)= 0.00005052 Iteration 2 RMS(Cart)= 0.00002616 RMS(Int)= 0.00004120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004120 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03378 -0.00002 -0.00050 0.00013 -0.00037 2.03341 R2 2.61072 0.00028 -0.00089 0.00019 -0.00072 2.61000 R3 2.61066 0.00036 -0.00115 -0.00005 -0.00122 2.60943 R4 5.24472 -0.00112 0.00414 0.00210 0.00622 5.25093 R5 5.33492 -0.00046 0.00503 0.00259 0.00768 5.34261 R6 5.55478 -0.00041 -0.00107 0.00229 0.00118 5.55596 R7 5.24550 -0.00115 0.00415 0.00224 0.00637 5.25187 R8 5.33387 -0.00041 0.00989 0.00217 0.01215 5.34602 R9 2.02912 0.00067 0.00161 -0.00068 0.00098 2.03010 R10 2.02782 0.00063 0.00055 -0.00043 0.00021 2.02803 R11 5.27738 -0.00130 -0.00788 -0.00017 -0.00803 5.26935 R12 4.15738 -0.00227 -0.00005 0.00000 -0.00008 4.15731 R13 4.73423 -0.00131 0.00593 -0.00015 0.00581 4.74004 R14 4.92586 -0.00131 0.00416 -0.00238 0.00173 4.92759 R15 4.88600 -0.00115 0.01873 0.00119 0.01981 4.90582 R16 5.43073 -0.00072 -0.02439 -0.00660 -0.03093 5.39980 R17 4.79369 -0.00151 -0.01496 -0.00570 -0.02064 4.77304 R18 2.02827 0.00050 -0.00031 -0.00028 -0.00050 2.02777 R19 2.02958 0.00055 0.00023 -0.00003 0.00024 2.02982 R20 4.92810 -0.00141 -0.00162 -0.00205 -0.00370 4.92440 R21 4.15742 -0.00226 -0.00006 0.00000 -0.00006 4.15736 R22 4.73616 -0.00133 0.00304 -0.00018 0.00288 4.73904 R23 5.27702 -0.00127 -0.00806 -0.00030 -0.00834 5.26868 R24 4.79491 -0.00153 -0.01843 -0.00534 -0.02377 4.77114 R25 5.43119 -0.00078 -0.02934 -0.00603 -0.03532 5.39587 R26 4.88744 -0.00120 0.01346 0.00153 0.01492 4.90236 R27 2.02985 0.00067 -0.00034 0.00035 0.00004 2.02989 R28 2.02852 0.00027 -0.00074 0.00008 -0.00064 2.02788 R29 2.61205 0.00030 -0.00165 -0.00029 -0.00202 2.61003 R30 2.03299 -0.00001 0.00032 -0.00038 -0.00006 2.03293 R31 2.61187 0.00030 -0.00097 -0.00020 -0.00125 2.61062 R32 2.02825 0.00034 -0.00040 0.00015 -0.00021 2.02803 R33 2.02923 0.00081 0.00136 -0.00043 0.00097 2.03020 A1 2.05847 0.00013 0.00235 0.00034 0.00273 2.06119 A2 2.05822 0.00011 0.00247 0.00045 0.00297 2.06119 A3 1.86476 0.00030 0.01263 0.00319 0.01582 1.88059 A4 1.47928 0.00020 0.01312 0.00336 0.01652 1.49580 A5 2.08594 0.00037 0.01520 0.00359 0.01877 2.10471 A6 1.86538 0.00030 0.01248 0.00320 0.01568 1.88106 A7 1.47993 0.00019 0.01309 0.00334 0.01649 1.49642 A8 2.12982 -0.00034 -0.00228 -0.00038 -0.00263 2.12719 A9 1.71061 -0.00026 -0.00297 -0.00112 -0.00408 1.70654 A10 1.90342 -0.00021 -0.00431 -0.00117 -0.00549 1.89794 A11 1.71042 -0.00026 -0.00290 -0.00114 -0.00402 1.70639 A12 1.90326 -0.00017 -0.00378 -0.00137 -0.00517 1.89809 A13 0.90076 0.00024 -0.00160 -0.00060 -0.00219 0.89857 A14 1.00660 0.00031 -0.00230 -0.00068 -0.00299 1.00361 A15 0.75541 0.00018 -0.00078 -0.00019 -0.00100 0.75441 A16 1.00696 0.00028 -0.00285 -0.00045 -0.00330 1.00367 A17 0.93419 0.00028 -0.00341 -0.00046 -0.00386 0.93033 A18 0.75512 0.00021 -0.00043 -0.00031 -0.00078 0.75435 A19 2.09390 -0.00026 0.00366 -0.00074 0.00269 2.09659 A20 2.08583 0.00034 0.00244 -0.00042 0.00196 2.08779 A21 2.14659 0.00060 0.00220 0.00123 0.00344 2.15003 A22 2.01204 -0.00043 -0.00792 0.00167 -0.00621 2.00583 A23 2.22644 0.00050 0.01167 0.00088 0.01251 2.23896 A24 1.47041 0.00011 0.01299 0.00072 0.01372 1.48413 A25 1.50127 0.00016 0.00504 0.00148 0.00655 1.50782 A26 2.10329 0.00030 -0.00938 -0.00302 -0.01244 2.09085 A27 1.43617 -0.00015 -0.00605 -0.00337 -0.00937 1.42680 A28 0.81950 0.00039 0.00063 0.00004 0.00064 0.82014 A29 0.80918 0.00036 0.00166 -0.00028 0.00138 0.81056 A30 0.72362 0.00035 -0.00223 0.00065 -0.00160 0.72202 A31 2.08688 0.00020 0.00089 0.00013 0.00099 2.08787 A32 2.09433 -0.00026 0.00360 -0.00064 0.00280 2.09713 A33 2.14607 0.00057 0.00264 0.00138 0.00402 2.15010 A34 2.01019 -0.00030 -0.00447 0.00094 -0.00349 2.00670 A35 1.43681 -0.00008 -0.00714 -0.00351 -0.01060 1.42620 A36 2.10360 0.00032 -0.01064 -0.00294 -0.01360 2.09001 A37 1.50135 0.00019 0.00261 0.00136 0.00397 1.50533 A38 1.47129 0.00014 0.01099 0.00054 0.01153 1.48283 A39 2.22727 0.00051 0.00887 0.00088 0.00971 2.23698 A40 0.72305 0.00034 -0.00121 0.00062 -0.00060 0.72245 A41 0.80912 0.00035 0.00190 -0.00020 0.00169 0.81081 A42 0.81981 0.00036 0.00009 0.00022 0.00029 0.82010 A43 0.81919 0.00043 0.00073 0.00010 0.00080 0.81999 A44 0.81502 0.00030 -0.00066 -0.00049 -0.00117 0.81385 A45 2.25597 0.00034 -0.00159 -0.00170 -0.00332 2.25265 A46 0.72304 0.00034 -0.00086 0.00043 -0.00044 0.72259 A47 1.49974 -0.00008 0.00079 -0.00211 -0.00130 1.49844 A48 2.06330 0.00056 0.00433 0.00044 0.00477 2.06807 A49 1.52088 0.00006 -0.00455 -0.00043 -0.00496 1.51592 A50 1.40045 0.00014 0.00604 -0.00028 0.00579 1.40624 A51 2.16667 0.00046 -0.00496 -0.00026 -0.00521 2.16147 A52 2.00728 -0.00023 -0.00394 0.00144 -0.00256 2.00472 A53 2.09365 -0.00022 0.00561 -0.00156 0.00405 2.09770 A54 2.08718 0.00011 -0.00061 0.00088 0.00020 2.08738 A55 0.74854 0.00031 0.00221 0.00013 0.00229 0.75083 A56 0.74880 0.00027 0.00201 0.00020 0.00216 0.75096 A57 2.15334 -0.00002 -0.00582 -0.00279 -0.00862 2.14472 A58 0.89507 0.00026 0.00048 -0.00003 0.00043 0.89551 A59 0.99412 0.00037 0.00234 0.00047 0.00280 0.99692 A60 1.69684 -0.00019 0.00219 -0.00006 0.00211 1.69894 A61 1.92205 -0.00005 -0.00498 -0.00225 -0.00721 1.91484 A62 0.99376 0.00042 0.00269 0.00032 0.00298 0.99675 A63 0.91752 0.00042 0.00344 0.00065 0.00410 0.92161 A64 1.87983 -0.00001 0.00520 0.00039 0.00556 1.88539 A65 1.54257 -0.00024 -0.00664 -0.00253 -0.00911 1.53346 A66 1.92132 -0.00005 -0.00485 -0.00214 -0.00698 1.91434 A67 1.69714 -0.00019 0.00211 -0.00005 0.00204 1.69918 A68 1.54177 -0.00022 -0.00658 -0.00244 -0.00896 1.53282 A69 1.88012 -0.00005 0.00484 0.00051 0.00532 1.88544 A70 2.06392 0.00007 0.00075 0.00008 0.00085 2.06477 A71 2.12737 -0.00031 -0.00131 -0.00039 -0.00161 2.12576 A72 2.06441 0.00008 0.00063 -0.00025 0.00039 2.06480 A73 0.81486 0.00031 -0.00071 -0.00058 -0.00132 0.81354 A74 0.81885 0.00048 0.00109 -0.00001 0.00105 0.81990 A75 2.25474 0.00034 0.00133 -0.00160 -0.00030 2.25444 A76 0.72352 0.00035 -0.00195 0.00051 -0.00146 0.72206 A77 2.16695 0.00048 -0.00539 -0.00035 -0.00574 2.16122 A78 1.39933 0.00010 0.00707 -0.00005 0.00707 1.40640 A79 1.52044 0.00006 -0.00192 -0.00027 -0.00215 1.51829 A80 2.06242 0.00058 0.00544 0.00051 0.00592 2.06834 A81 1.49864 -0.00011 0.00283 -0.00184 0.00100 1.49965 A82 2.08597 0.00019 0.00152 0.00010 0.00153 2.08750 A83 2.09399 -0.00022 0.00456 -0.00141 0.00314 2.09713 A84 2.00897 -0.00031 -0.00686 0.00201 -0.00494 2.00403 D1 -0.26817 -0.00044 -0.00058 0.00224 0.00163 -0.26654 D2 -2.94267 0.00051 0.00649 0.00058 0.00701 -2.93565 D3 1.58513 0.00004 0.01138 0.00470 0.01607 1.60120 D4 -3.11600 -0.00003 -0.01164 0.00054 -0.01113 -3.12714 D5 0.49268 0.00092 -0.00457 -0.00112 -0.00575 0.48693 D6 -1.26270 0.00046 0.00033 0.00300 0.00330 -1.25940 D7 -2.25689 -0.00068 -0.01479 -0.00099 -0.01578 -2.27267 D8 1.35180 0.00027 -0.00772 -0.00265 -0.01040 1.34140 D9 -0.40359 -0.00020 -0.00282 0.00147 -0.00134 -0.40493 D10 -1.91282 -0.00061 -0.01484 -0.00125 -0.01612 -1.92895 D11 1.69586 0.00034 -0.00777 -0.00291 -0.01074 1.68512 D12 -0.05952 -0.00013 -0.00288 0.00121 -0.00169 -0.06121 D13 2.94248 -0.00051 -0.00413 -0.00084 -0.00494 2.93753 D14 0.26937 0.00043 -0.00264 -0.00213 -0.00474 0.26463 D15 -1.58400 -0.00007 -0.01142 -0.00462 -0.01604 -1.60003 D16 -0.49283 -0.00092 0.00689 0.00084 0.00778 -0.48505 D17 3.11725 0.00002 0.00838 -0.00045 0.00798 3.12523 D18 1.26388 -0.00048 -0.00040 -0.00294 -0.00331 1.26056 D19 -1.35147 -0.00027 0.00997 0.00244 0.01242 -1.33905 D20 2.25861 0.00067 0.01147 0.00115 0.01262 2.27123 D21 0.40524 0.00017 0.00268 -0.00135 0.00133 0.40657 D22 -1.69547 -0.00034 0.01043 0.00257 0.01305 -1.68242 D23 1.91461 0.00059 0.01192 0.00128 0.01325 1.92786 D24 0.06124 0.00010 0.00314 -0.00122 0.00196 0.06320 D25 2.48141 -0.00011 -0.00336 -0.00098 -0.00438 2.47703 D26 1.46854 -0.00022 -0.00206 -0.00181 -0.00390 1.46464 D27 2.00646 -0.00014 -0.01480 0.00061 -0.01418 1.99228 D28 -1.66410 0.00002 0.00255 0.00004 0.00254 -1.66156 D29 -2.67697 -0.00009 0.00385 -0.00079 0.00302 -2.67395 D30 -2.13905 -0.00001 -0.00890 0.00163 -0.00726 -2.14631 D31 -2.08327 0.00010 0.00289 0.00062 0.00349 -2.07979 D32 -3.09614 -0.00001 0.00419 -0.00020 0.00396 -3.09218 D33 -2.55823 0.00006 -0.00855 0.00222 -0.00631 -2.56454 D34 -2.53964 0.00006 0.00278 0.00056 0.00335 -2.53629 D35 2.73068 -0.00005 0.00408 -0.00027 0.00382 2.73450 D36 -3.01459 0.00003 -0.00866 0.00215 -0.00645 -3.02104 D37 -2.43359 0.00010 0.00139 0.00037 0.00180 -2.43179 D38 2.43287 -0.00009 -0.00073 -0.00044 -0.00120 2.43167 D39 3.14047 0.00000 0.00018 0.00017 0.00035 3.14082 D40 3.13342 0.00005 0.00410 0.00039 0.00452 3.13794 D41 1.71670 -0.00014 0.00198 -0.00043 0.00152 1.71821 D42 2.42429 -0.00005 0.00289 0.00018 0.00307 2.42737 D43 -1.71637 0.00017 -0.00060 0.00006 -0.00050 -1.71687 D44 -3.13309 -0.00002 -0.00271 -0.00075 -0.00350 -3.13660 D45 -2.42550 0.00007 -0.00180 -0.00014 -0.00195 -2.42745 D46 -1.46805 0.00022 0.00145 0.00191 0.00340 -1.46465 D47 -2.48189 0.00012 0.00452 0.00086 0.00543 -2.47645 D48 -2.00790 0.00015 0.01457 -0.00045 0.01411 -1.99379 D49 2.67760 0.00011 -0.00457 0.00077 -0.00376 2.67384 D50 1.66376 0.00001 -0.00149 -0.00028 -0.00173 1.66204 D51 2.13774 0.00004 0.00855 -0.00159 0.00696 2.14470 D52 3.09789 0.00001 -0.00511 0.00032 -0.00476 3.09313 D53 2.08406 -0.00009 -0.00204 -0.00073 -0.00273 2.08133 D54 2.55804 -0.00006 0.00801 -0.00203 0.00595 2.56400 D55 -2.72908 0.00005 -0.00454 0.00024 -0.00431 -2.73338 D56 2.54027 -0.00005 -0.00147 -0.00082 -0.00228 2.53800 D57 3.01425 -0.00002 0.00858 -0.00212 0.00641 3.02066 D58 2.54910 -0.00004 0.00945 -0.00052 0.00898 2.55808 D59 3.00378 0.00002 0.01044 -0.00043 0.01002 3.01380 D60 2.13705 0.00002 0.00693 -0.00080 0.00619 2.14324 D61 -1.98742 -0.00002 0.00697 -0.00163 0.00541 -1.98202 D62 2.07874 -0.00006 -0.00032 -0.00023 -0.00055 2.07819 D63 2.53343 0.00001 0.00067 -0.00014 0.00049 2.53391 D64 1.66670 0.00001 -0.00284 -0.00051 -0.00334 1.66336 D65 -2.45777 -0.00003 -0.00280 -0.00134 -0.00413 -2.46190 D66 3.09528 0.00005 -0.00479 0.00085 -0.00394 3.09134 D67 -2.73322 0.00012 -0.00381 0.00094 -0.00291 -2.73613 D68 2.68324 0.00012 -0.00731 0.00057 -0.00673 2.67650 D69 -1.44124 0.00008 -0.00727 -0.00026 -0.00752 -1.44876 D70 -2.02055 0.00000 -0.00149 -0.00035 -0.00185 -2.02239 D71 -0.93565 0.00010 -0.00271 -0.00033 -0.00300 -0.93865 D72 2.02034 0.00004 0.00371 -0.00020 0.00351 2.02385 D73 -2.55002 0.00007 -0.00868 0.00028 -0.00843 -2.55845 D74 -3.00479 0.00000 -0.00939 0.00012 -0.00926 -3.01406 D75 1.98499 0.00004 -0.00593 0.00161 -0.00438 1.98062 D76 -2.13905 0.00001 -0.00603 0.00045 -0.00563 -2.14468 D77 -3.09375 -0.00005 0.00438 -0.00092 0.00347 -3.09028 D78 2.73467 -0.00012 0.00366 -0.00108 0.00263 2.73730 D79 1.44127 -0.00008 0.00712 0.00041 0.00752 1.44879 D80 -2.68278 -0.00011 0.00702 -0.00075 0.00627 -2.67651 D81 -2.07819 0.00008 0.00159 -0.00002 0.00158 -2.07661 D82 -2.53296 0.00001 0.00088 -0.00018 0.00074 -2.53222 D83 2.45683 0.00004 0.00434 0.00131 0.00563 2.46246 D84 -1.66722 0.00002 0.00424 0.00015 0.00438 -1.66284 D85 -2.02210 0.00004 -0.00166 -0.00049 -0.00218 -2.02428 D86 0.39291 0.00019 0.00623 0.00030 0.00652 0.39943 D87 0.05123 0.00008 0.00584 0.00024 0.00612 0.05735 D88 -1.65795 0.00035 0.01044 0.00303 0.01348 -1.64446 D89 1.22951 -0.00035 0.01142 0.00046 0.01190 1.24140 D90 2.29074 0.00046 0.00056 -0.00198 -0.00144 2.28931 D91 1.94907 0.00036 0.00017 -0.00203 -0.00184 1.94723 D92 0.23989 0.00062 0.00477 0.00075 0.00552 0.24541 D93 3.12734 -0.00008 0.00575 -0.00181 0.00394 3.13128 D94 -1.32792 -0.00040 0.00168 0.00018 0.00188 -1.32604 D95 -1.66960 -0.00051 0.00129 0.00013 0.00148 -1.66811 D96 2.90441 -0.00024 0.00589 0.00291 0.00884 2.91326 D97 -0.49132 -0.00094 0.00687 0.00034 0.00726 -0.48406 D98 -0.39093 -0.00020 -0.00682 -0.00006 -0.00687 -0.39780 D99 1.32760 0.00041 0.00053 -0.00028 0.00021 1.32781 D100 -2.28868 -0.00048 -0.00368 0.00192 -0.00174 -2.29042 D101 -0.04913 -0.00010 -0.00619 -0.00006 -0.00629 -0.05542 D102 1.66939 0.00051 0.00115 -0.00028 0.00079 1.67019 D103 -1.94688 -0.00038 -0.00306 0.00192 -0.00116 -1.94804 D104 -1.22793 0.00034 -0.01198 -0.00027 -0.01226 -1.24020 D105 0.49059 0.00095 -0.00463 -0.00049 -0.00518 0.48541 D106 -3.12568 0.00006 -0.00884 0.00171 -0.00714 -3.13282 D107 1.65945 -0.00036 -0.01096 -0.00279 -0.01379 1.64566 D108 -2.90521 0.00025 -0.00362 -0.00301 -0.00671 -2.91191 D109 -0.23830 -0.00064 -0.00783 -0.00082 -0.00866 -0.24696 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.034087 0.001800 NO RMS Displacement 0.004704 0.001200 NO Predicted change in Energy=-4.311840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001870 0.229738 0.022865 2 1 0 -0.004980 0.324078 1.094751 3 6 0 1.209811 0.029320 -0.608987 4 1 0 2.128724 0.212811 -0.083613 5 1 0 1.273001 0.121044 -1.676379 6 6 0 -1.204144 -0.010772 -0.612312 7 1 0 -1.266937 0.077125 -1.679909 8 1 0 -2.130272 0.140177 -0.089563 9 1 0 -2.087293 -2.406076 -1.134974 10 6 0 -1.167310 -2.210439 -0.616130 11 1 0 -1.228435 -2.280955 0.452915 12 6 0 0.043686 -2.422234 -1.245625 13 1 0 0.046795 -2.559339 -2.312628 14 6 0 1.246252 -2.170323 -0.614062 15 1 0 1.308418 -2.239987 0.455058 16 1 0 2.172910 -2.336862 -1.131529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076034 0.000000 3 C 1.381151 2.113131 0.000000 4 H 2.133321 2.440003 1.074285 0.000000 5 H 2.127097 3.058369 1.073187 1.810411 0.000000 6 C 1.380853 2.112861 2.414290 3.381940 2.699233 7 H 2.126764 3.058147 2.698786 3.754609 2.540320 8 H 2.133250 2.439936 3.382048 4.259619 3.755078 9 H 3.554869 4.094074 4.132640 5.073335 4.239225 10 C 2.778674 3.271376 3.266080 4.125476 3.537662 11 H 2.827187 2.948727 3.522791 4.216307 4.069481 12 C 2.940085 3.608595 2.788418 3.555435 2.857451 13 H 3.638111 4.463968 3.310008 4.121620 3.015435 14 C 2.779169 3.272256 2.199951 2.596047 2.525786 15 H 2.828991 2.951042 2.508320 2.641833 3.180997 16 H 3.556646 4.096355 2.607571 2.756975 2.673574 6 7 8 9 10 6 C 0.000000 7 H 1.073049 0.000000 8 H 1.074134 1.810669 0.000000 9 H 2.605880 2.671371 2.752841 0.000000 10 C 2.199979 2.524777 2.594217 1.074171 0.000000 11 H 2.507794 3.179774 2.639975 1.809609 1.073110 12 C 2.788067 2.855369 3.553663 2.133911 1.381171 13 H 3.309247 3.012834 4.119347 2.442271 2.115157 14 C 3.266206 3.535983 4.124854 3.382225 2.413896 15 H 3.524435 4.069342 4.217390 3.753217 2.697692 16 H 4.133373 4.237995 5.073340 4.260766 3.382112 11 12 13 14 15 11 H 0.000000 12 C 2.126803 0.000000 13 H 3.058094 1.075780 0.000000 14 C 2.697175 1.381483 2.115457 0.000000 15 H 2.537185 2.127225 3.058393 1.073189 0.000000 16 H 3.752697 2.133987 2.442305 1.074338 1.809416 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 -1.434251 -0.000132 0.309875 2 1 0 -1.775261 -0.000446 1.330445 3 6 0 -1.072426 1.207311 -0.254696 4 1 0 -1.357831 2.129759 0.216176 5 1 0 -0.912407 1.270811 -1.313985 6 6 0 -1.072550 -1.206979 -0.255322 7 1 0 -0.910842 -1.269509 -1.314272 8 1 0 -1.356183 -2.129860 0.215431 9 1 0 1.363706 -2.130639 -0.209234 10 6 0 1.068024 -1.206925 0.252467 11 1 0 0.887031 -1.268005 1.308439 12 6 0 1.440354 -0.000355 -0.307169 13 1 0 1.821816 -0.000752 -1.313047 14 6 0 1.068411 1.206971 0.251864 15 1 0 0.888608 1.269179 1.308054 16 1 0 1.365986 2.130126 -0.210126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5647306 3.6666927 2.3336891 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 227.7865495835 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) = -231.615123869 A.U. after 11 cycles Convg = 0.7570D-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 -0.000008301 0.000377414 0.000255255 2 1 -0.000001719 0.000590718 -0.000053992 3 6 0.000434365 -0.011116286 -0.000074680 4 1 -0.000105750 -0.000224949 0.000186359 5 1 0.000062975 -0.000528859 0.000046183 6 6 0.000067785 -0.011114467 -0.000006697 7 1 -0.000107740 -0.000450989 -0.000025370 8 1 0.000035549 -0.000090158 0.000198069 9 1 0.000038353 0.000379199 -0.000381402 10 6 -0.000245601 0.010993177 0.000195898 11 1 -0.000086283 0.000084319 -0.000128240 12 6 0.000030674 -0.001317435 0.000231069 13 1 0.000001487 0.000721166 -0.000109278 14 6 0.000000297 0.011083467 0.000184988 15 1 0.000019516 0.000120605 -0.000167057 16 1 -0.000135606 0.000493075 -0.000351105 ------------------------------------------------------------------- Cartesian Forces: Max 0.011116286 RMS 0.003212624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002329704 RMS 0.000485721 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 5 6 7 8 9 DE= -9.05D-05 DEPred=-4.31D-05 R= 2.10D+00 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4000D+00 3.4426D-01 Trust test= 2.10D+00 RLast= 1.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00613 0.01458 0.01837 0.01889 0.02500 Eigenvalues --- 0.03091 0.03311 0.03438 0.03969 0.04084 Eigenvalues --- 0.04161 0.04620 0.04714 0.04811 0.05464 Eigenvalues --- 0.05537 0.05872 0.06059 0.06550 0.06587 Eigenvalues --- 0.06799 0.07816 0.09168 0.09409 0.09721 Eigenvalues --- 0.10510 0.25564 0.26235 0.26395 0.26874 Eigenvalues --- 0.28122 0.28323 0.29702 0.29972 0.32468 Eigenvalues --- 0.33096 0.33591 0.35801 0.36536 0.36550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.40862681D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.77169 -4.05434 3.10239 -1.45301 0.63326 Iteration 1 RMS(Cart)= 0.00339756 RMS(Int)= 0.00003230 Iteration 2 RMS(Cart)= 0.00001397 RMS(Int)= 0.00002906 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002906 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000841 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000953 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03341 0.00000 0.00006 -0.00026 -0.00020 2.03321 R2 2.61000 0.00070 0.00044 0.00010 0.00053 2.61053 R3 2.60943 0.00071 0.00014 0.00008 0.00023 2.60966 R4 5.25093 -0.00103 0.00876 0.00014 0.00894 5.25987 R5 5.34261 -0.00039 0.01029 0.00117 0.01144 5.35404 R6 5.55596 -0.00036 0.01019 -0.00243 0.00779 5.56374 R7 5.25187 -0.00102 0.00874 0.00006 0.00884 5.26071 R8 5.34602 -0.00041 0.01132 0.00057 0.01185 5.35786 R9 2.03010 0.00054 -0.00044 0.00057 0.00008 2.03018 R10 2.02803 0.00044 -0.00057 -0.00001 -0.00062 2.02741 R11 5.26935 -0.00111 0.00077 -0.00131 -0.00052 5.26883 R12 4.15731 -0.00233 -0.00008 0.00000 0.00000 4.15731 R13 4.74004 -0.00126 0.00100 -0.00046 0.00054 4.74058 R14 4.92759 -0.00153 -0.00233 -0.00275 -0.00502 4.92258 R15 4.90582 -0.00144 0.00892 -0.00144 0.00758 4.91340 R16 5.39980 -0.00060 -0.01576 -0.00271 -0.01851 5.38129 R17 4.77304 -0.00141 -0.01628 -0.00198 -0.01825 4.75479 R18 2.02777 0.00048 -0.00041 -0.00010 -0.00056 2.02721 R19 2.02982 0.00059 0.00032 -0.00013 0.00016 2.02998 R20 4.92440 -0.00147 -0.00350 -0.00265 -0.00611 4.91829 R21 4.15736 -0.00232 -0.00005 0.00000 0.00001 4.15736 R22 4.73904 -0.00125 -0.00010 -0.00021 -0.00029 4.73875 R23 5.26868 -0.00109 0.00044 -0.00114 -0.00069 5.26799 R24 4.77114 -0.00135 -0.01674 -0.00181 -0.01853 4.75260 R25 5.39587 -0.00057 -0.01669 -0.00192 -0.01863 5.37723 R26 4.90236 -0.00138 0.00787 -0.00105 0.00690 4.90926 R27 2.02989 0.00066 0.00065 -0.00051 0.00010 2.02999 R28 2.02788 0.00037 -0.00005 -0.00053 -0.00061 2.02728 R29 2.61003 0.00071 -0.00051 0.00050 0.00004 2.61007 R30 2.03293 0.00002 -0.00034 0.00045 0.00012 2.03305 R31 2.61062 0.00071 -0.00034 0.00067 0.00036 2.61099 R32 2.02803 0.00036 0.00014 -0.00074 -0.00063 2.02740 R33 2.03020 0.00059 -0.00036 0.00045 0.00005 2.03025 A1 2.06119 0.00007 0.00092 -0.00012 0.00080 2.06199 A2 2.06119 0.00006 0.00139 -0.00043 0.00098 2.06216 A3 1.88059 0.00020 0.00967 0.00153 0.01119 1.89178 A4 1.49580 0.00009 0.01046 0.00169 0.01211 1.50792 A5 2.10471 0.00029 0.01042 0.00185 0.01226 2.11698 A6 1.88106 0.00021 0.00953 0.00152 0.01104 1.89210 A7 1.49642 0.00009 0.01034 0.00169 0.01199 1.50841 A8 2.12719 -0.00025 -0.00154 0.00109 -0.00052 2.12667 A9 1.70654 -0.00015 -0.00420 0.00058 -0.00362 1.70291 A10 1.89794 -0.00014 -0.00487 0.00052 -0.00434 1.89360 A11 1.70639 -0.00015 -0.00429 0.00068 -0.00361 1.70279 A12 1.89809 -0.00015 -0.00505 0.00055 -0.00448 1.89361 A13 0.89857 0.00039 -0.00198 0.00053 -0.00145 0.89712 A14 1.00361 0.00037 -0.00212 0.00058 -0.00153 1.00208 A15 0.75441 0.00023 -0.00133 0.00017 -0.00114 0.75326 A16 1.00367 0.00038 -0.00196 0.00054 -0.00142 1.00224 A17 0.93033 0.00030 -0.00165 0.00082 -0.00083 0.92949 A18 0.75435 0.00022 -0.00142 0.00022 -0.00118 0.75317 A19 2.09659 -0.00027 -0.00032 0.00006 -0.00012 2.09647 A20 2.08779 0.00001 0.00031 0.00032 0.00066 2.08845 A21 2.15003 0.00053 0.00437 0.00046 0.00482 2.15485 A22 2.00583 -0.00009 -0.00056 0.00060 -0.00002 2.00582 A23 2.23896 0.00047 0.00529 -0.00069 0.00464 2.24359 A24 1.48413 0.00007 0.00562 -0.00130 0.00433 1.48846 A25 1.50782 0.00014 0.00460 -0.00060 0.00395 1.51177 A26 2.09085 0.00046 -0.00916 -0.00130 -0.01045 2.08040 A27 1.42680 0.00006 -0.00868 -0.00187 -0.01058 1.41621 A28 0.82014 0.00039 0.00001 0.00024 0.00026 0.82040 A29 0.81056 0.00039 -0.00024 0.00055 0.00030 0.81086 A30 0.72202 0.00039 0.00008 0.00045 0.00053 0.72255 A31 2.08787 -0.00002 0.00048 0.00035 0.00087 2.08873 A32 2.09713 -0.00026 -0.00024 0.00011 -0.00005 2.09708 A33 2.15010 0.00054 0.00486 0.00026 0.00512 2.15522 A34 2.00670 -0.00008 -0.00028 0.00022 -0.00009 2.00661 A35 1.42620 0.00008 -0.00922 -0.00169 -0.01094 1.41526 A36 2.09001 0.00049 -0.00937 -0.00118 -0.01055 2.07946 A37 1.50533 0.00015 0.00361 -0.00007 0.00351 1.50884 A38 1.48283 0.00008 0.00468 -0.00094 0.00375 1.48657 A39 2.23698 0.00049 0.00441 -0.00031 0.00415 2.24112 A40 0.72245 0.00040 0.00050 0.00021 0.00071 0.72316 A41 0.81081 0.00040 0.00006 0.00034 0.00039 0.81120 A42 0.82010 0.00040 0.00014 0.00019 0.00034 0.82044 A43 0.81999 0.00042 0.00020 0.00019 0.00037 0.82036 A44 0.81385 0.00038 -0.00140 0.00008 -0.00132 0.81253 A45 2.25265 0.00041 -0.00359 -0.00143 -0.00501 2.24765 A46 0.72259 0.00039 0.00038 0.00023 0.00061 0.72320 A47 1.49844 -0.00003 -0.00327 -0.00206 -0.00535 1.49309 A48 2.06807 0.00060 0.00182 0.00014 0.00194 2.07001 A49 1.51592 0.00009 -0.00191 -0.00077 -0.00274 1.51318 A50 1.40624 0.00019 0.00090 -0.00048 0.00041 1.40666 A51 2.16147 0.00048 -0.00058 -0.00063 -0.00121 2.16025 A52 2.00472 -0.00005 0.00032 0.00063 0.00099 2.00571 A53 2.09770 -0.00027 -0.00064 0.00014 -0.00052 2.09718 A54 2.08738 -0.00004 0.00115 0.00020 0.00138 2.08875 A55 0.75083 0.00026 0.00026 0.00045 0.00073 0.75155 A56 0.75096 0.00026 0.00033 0.00039 0.00073 0.75169 A57 2.14472 0.00004 -0.00784 -0.00157 -0.00941 2.13531 A58 0.89551 0.00039 -0.00042 0.00055 0.00011 0.89562 A59 0.99692 0.00042 0.00121 0.00089 0.00208 0.99900 A60 1.69894 -0.00012 -0.00069 0.00107 0.00040 1.69934 A61 1.91484 -0.00002 -0.00606 -0.00126 -0.00734 1.90750 A62 0.99675 0.00042 0.00112 0.00092 0.00203 0.99877 A63 0.92161 0.00036 0.00235 0.00127 0.00359 0.92520 A64 1.88539 -0.00007 0.00091 0.00136 0.00227 1.88766 A65 1.53346 -0.00016 -0.00675 -0.00145 -0.00823 1.52523 A66 1.91434 -0.00001 -0.00566 -0.00142 -0.00709 1.90725 A67 1.69918 -0.00012 -0.00075 0.00103 0.00029 1.69947 A68 1.53282 -0.00016 -0.00645 -0.00154 -0.00801 1.52481 A69 1.88544 -0.00007 0.00090 0.00137 0.00228 1.88771 A70 2.06477 0.00005 0.00003 -0.00094 -0.00097 2.06380 A71 2.12576 -0.00024 -0.00080 0.00123 0.00039 2.12615 A72 2.06480 0.00004 -0.00093 -0.00034 -0.00133 2.06348 A73 0.81354 0.00037 -0.00157 0.00023 -0.00132 0.81222 A74 0.81990 0.00042 0.00016 0.00022 0.00037 0.82027 A75 2.25444 0.00040 -0.00248 -0.00179 -0.00426 2.25018 A76 0.72206 0.00038 0.00000 0.00051 0.00052 0.72257 A77 2.16122 0.00047 -0.00080 -0.00054 -0.00134 2.15988 A78 1.40640 0.00020 0.00169 -0.00063 0.00104 1.40743 A79 1.51829 0.00009 -0.00082 -0.00122 -0.00211 1.51618 A80 2.06834 0.00060 0.00230 0.00012 0.00240 2.07074 A81 1.49965 -0.00004 -0.00223 -0.00236 -0.00460 1.49505 A82 2.08750 -0.00008 0.00082 0.00025 0.00111 2.08861 A83 2.09713 -0.00026 -0.00079 0.00007 -0.00071 2.09642 A84 2.00403 -0.00002 -0.00002 0.00093 0.00096 2.00499 D1 -0.26654 -0.00040 0.00160 0.00342 0.00505 -0.26149 D2 -2.93565 0.00046 0.00282 0.00095 0.00379 -2.93186 D3 1.60120 0.00000 0.01158 0.00297 0.01458 1.61578 D4 -3.12714 0.00007 -0.00160 0.00129 -0.00027 -3.12741 D5 0.48693 0.00093 -0.00037 -0.00117 -0.00154 0.48540 D6 -1.25940 0.00048 0.00839 0.00085 0.00925 -1.25014 D7 -2.27267 -0.00058 -0.00764 0.00125 -0.00636 -2.27903 D8 1.34140 0.00029 -0.00642 -0.00121 -0.00762 1.33378 D9 -0.40493 -0.00017 0.00235 0.00081 0.00317 -0.40176 D10 -1.92895 -0.00046 -0.00852 0.00114 -0.00732 -1.93627 D11 1.68512 0.00041 -0.00729 -0.00132 -0.00858 1.67654 D12 -0.06121 -0.00005 0.00147 0.00070 0.00221 -0.05900 D13 2.93753 -0.00047 -0.00239 -0.00137 -0.00376 2.93377 D14 0.26463 0.00042 -0.00242 -0.00306 -0.00550 0.25913 D15 -1.60003 0.00000 -0.01140 -0.00326 -0.01468 -1.61472 D16 -0.48505 -0.00094 0.00074 0.00080 0.00153 -0.48352 D17 3.12523 -0.00005 0.00071 -0.00088 -0.00020 3.12503 D18 1.26056 -0.00048 -0.00828 -0.00108 -0.00938 1.25118 D19 -1.33905 -0.00030 0.00682 0.00073 0.00755 -1.33150 D20 2.27123 0.00060 0.00679 -0.00095 0.00581 2.27705 D21 0.40657 0.00017 -0.00220 -0.00115 -0.00337 0.40320 D22 -1.68242 -0.00042 0.00767 0.00081 0.00844 -1.67398 D23 1.92786 0.00048 0.00764 -0.00088 0.00671 1.93457 D24 0.06320 0.00005 -0.00135 -0.00108 -0.00248 0.06072 D25 2.47703 -0.00005 -0.00289 -0.00158 -0.00444 2.47259 D26 1.46464 -0.00021 -0.00406 -0.00177 -0.00580 1.45884 D27 1.99228 0.00000 -0.00375 0.00045 -0.00332 1.98896 D28 -1.66156 0.00003 -0.00026 -0.00088 -0.00111 -1.66267 D29 -2.67395 -0.00013 -0.00143 -0.00107 -0.00247 -2.67642 D30 -2.14631 0.00008 -0.00112 0.00114 0.00001 -2.14630 D31 -2.07979 0.00014 0.00175 -0.00066 0.00111 -2.07868 D32 -3.09218 -0.00002 0.00058 -0.00085 -0.00025 -3.09243 D33 -2.56454 0.00020 0.00090 0.00136 0.00223 -2.56231 D34 -2.53629 0.00011 0.00200 -0.00024 0.00176 -2.53453 D35 2.73450 -0.00005 0.00083 -0.00043 0.00040 2.73490 D36 -3.02104 0.00017 0.00114 0.00178 0.00288 -3.01816 D37 -2.43179 0.00008 0.00200 0.00053 0.00250 -2.42929 D38 2.43167 -0.00006 -0.00150 -0.00088 -0.00236 2.42931 D39 3.14082 0.00000 0.00074 -0.00036 0.00037 3.14119 D40 3.13794 0.00002 0.00193 0.00005 0.00195 3.13989 D41 1.71821 -0.00011 -0.00156 -0.00137 -0.00291 1.71530 D42 2.42737 -0.00005 0.00068 -0.00085 -0.00017 2.42719 D43 -1.71687 0.00012 0.00157 0.00111 0.00266 -1.71421 D44 -3.13660 -0.00002 -0.00193 -0.00030 -0.00220 -3.13880 D45 -2.42745 0.00005 0.00031 0.00022 0.00053 -2.42691 D46 -1.46465 0.00021 0.00417 0.00164 0.00578 -1.45887 D47 -2.47645 0.00006 0.00345 0.00112 0.00454 -2.47191 D48 -1.99379 0.00000 0.00424 -0.00068 0.00357 -1.99021 D49 2.67384 0.00013 0.00110 0.00123 0.00230 2.67614 D50 1.66204 -0.00002 0.00038 0.00071 0.00106 1.66310 D51 2.14470 -0.00008 0.00118 -0.00109 0.00009 2.14480 D52 3.09313 0.00003 -0.00077 0.00070 -0.00008 3.09305 D53 2.08133 -0.00012 -0.00149 0.00019 -0.00132 2.08001 D54 2.56400 -0.00019 -0.00069 -0.00161 -0.00228 2.56171 D55 -2.73338 0.00006 -0.00107 0.00032 -0.00076 -2.73414 D56 2.53800 -0.00009 -0.00179 -0.00020 -0.00199 2.53600 D57 3.02066 -0.00016 -0.00099 -0.00200 -0.00296 3.01770 D58 2.55808 -0.00017 0.00272 -0.00106 0.00162 2.55970 D59 3.01380 -0.00012 0.00292 -0.00128 0.00161 3.01540 D60 2.14324 -0.00007 0.00256 -0.00082 0.00169 2.14493 D61 -1.98202 -0.00009 -0.00018 -0.00183 -0.00206 -1.98408 D62 2.07819 -0.00012 0.00026 0.00057 0.00083 2.07903 D63 2.53391 -0.00008 0.00045 0.00034 0.00082 2.53473 D64 1.66336 -0.00003 0.00009 0.00081 0.00091 1.66426 D65 -2.46190 -0.00004 -0.00265 -0.00021 -0.00285 -2.46475 D66 3.09134 0.00005 0.00050 0.00082 0.00132 3.09266 D67 -2.73613 0.00010 0.00069 0.00060 0.00131 -2.73482 D68 2.67650 0.00014 0.00033 0.00106 0.00139 2.67789 D69 -1.44876 0.00013 -0.00241 0.00005 -0.00236 -1.45112 D70 -2.02239 -0.00014 -0.00039 0.00082 0.00044 -2.02195 D71 -0.93865 0.00033 -0.00236 -0.00122 -0.00361 -0.94226 D72 2.02385 0.00011 0.00046 -0.00112 -0.00066 2.02319 D73 -2.55845 0.00016 -0.00259 0.00090 -0.00166 -2.56011 D74 -3.01406 0.00013 -0.00273 0.00106 -0.00165 -3.01571 D75 1.98062 0.00009 0.00113 0.00136 0.00253 1.98315 D76 -2.14468 0.00006 -0.00256 0.00095 -0.00158 -2.14626 D77 -3.09028 -0.00005 -0.00078 -0.00090 -0.00169 -3.09197 D78 2.73730 -0.00009 -0.00092 -0.00074 -0.00169 2.73561 D79 1.44879 -0.00013 0.00294 -0.00044 0.00249 1.45128 D80 -2.67651 -0.00015 -0.00075 -0.00086 -0.00162 -2.67812 D81 -2.07661 0.00011 -0.00015 -0.00087 -0.00104 -2.07765 D82 -2.53222 0.00008 -0.00029 -0.00071 -0.00103 -2.53325 D83 2.46246 0.00004 0.00358 -0.00042 0.00315 2.46561 D84 -1.66284 0.00001 -0.00012 -0.00083 -0.00096 -1.66380 D85 -2.02428 -0.00008 -0.00088 0.00146 0.00059 -2.02369 D86 0.39943 0.00019 0.00130 -0.00079 0.00052 0.39995 D87 0.05735 0.00006 0.00150 -0.00091 0.00058 0.05793 D88 -1.64446 0.00027 0.00912 0.00042 0.00954 -1.63492 D89 1.24140 -0.00040 0.00078 0.00012 0.00090 1.24231 D90 2.28931 0.00048 -0.00265 -0.00232 -0.00496 2.28435 D91 1.94723 0.00036 -0.00245 -0.00244 -0.00490 1.94233 D92 0.24541 0.00057 0.00517 -0.00111 0.00406 0.24947 D93 3.13128 -0.00011 -0.00317 -0.00141 -0.00458 3.12670 D94 -1.32604 -0.00036 -0.00042 0.00015 -0.00028 -1.32631 D95 -1.66811 -0.00049 -0.00022 0.00003 -0.00022 -1.66833 D96 2.91326 -0.00028 0.00740 0.00136 0.00874 2.92200 D97 -0.48406 -0.00096 -0.00094 0.00105 0.00011 -0.48396 D98 -0.39780 -0.00018 -0.00121 0.00046 -0.00077 -0.39857 D99 1.32781 0.00036 0.00116 -0.00058 0.00060 1.32841 D100 -2.29042 -0.00047 0.00145 0.00263 0.00407 -2.28635 D101 -0.05542 -0.00004 -0.00135 0.00048 -0.00088 -0.05630 D102 1.67019 0.00050 0.00102 -0.00057 0.00049 1.67068 D103 -1.94804 -0.00033 0.00131 0.00265 0.00397 -1.94407 D104 -1.24020 0.00041 -0.00078 -0.00032 -0.00113 -1.24132 D105 0.48541 0.00095 0.00159 -0.00136 0.00025 0.48566 D106 -3.13282 0.00012 0.00188 0.00185 0.00372 -3.12910 D107 1.64566 -0.00026 -0.00901 -0.00071 -0.00971 1.63596 D108 -2.91191 0.00028 -0.00663 -0.00175 -0.00834 -2.92025 D109 -0.24696 -0.00055 -0.00635 0.00146 -0.00486 -0.25182 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.030311 0.001800 NO RMS Displacement 0.003396 0.001200 NO Predicted change in Energy=-2.291676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001949 0.232742 0.024053 2 1 0 -0.005152 0.340118 1.094606 3 6 0 1.209875 0.027535 -0.606606 4 1 0 2.128843 0.215155 -0.082705 5 1 0 1.273281 0.109759 -1.674430 6 6 0 -1.204080 -0.012641 -0.609789 7 1 0 -1.267056 0.065697 -1.677824 8 1 0 -2.130447 0.141914 -0.088349 9 1 0 -2.087135 -2.403239 -1.138019 10 6 0 -1.167465 -2.212308 -0.616764 11 1 0 -1.230174 -2.284353 0.451764 12 6 0 0.043678 -2.422840 -1.246443 13 1 0 0.046840 -2.549813 -2.314763 14 6 0 1.246542 -2.172096 -0.614565 15 1 0 1.310100 -2.243619 0.454014 16 1 0 2.172656 -2.334705 -1.134303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075929 0.000000 3 C 1.381433 2.113793 0.000000 4 H 2.133537 2.440412 1.074325 0.000000 5 H 2.127482 3.058597 1.072860 1.810161 0.000000 6 C 1.380973 2.113487 2.414291 3.382024 2.699215 7 H 2.127154 3.058443 2.698917 3.754846 2.540721 8 H 2.133398 2.440399 3.382222 4.259923 3.755270 9 H 3.556235 4.104299 4.130537 5.073869 4.230283 10 C 2.783404 3.285519 3.266304 4.128370 3.530990 11 H 2.833238 2.966778 3.524033 4.220923 4.064451 12 C 2.944207 3.621716 2.788144 3.558260 2.847658 13 H 3.635250 4.469697 3.303509 4.118478 2.997917 14 C 2.783847 3.286217 2.199951 2.600058 2.516127 15 H 2.835260 2.969165 2.508605 2.646503 3.173329 16 H 3.558437 4.106769 2.604916 2.758544 2.660079 6 7 8 9 10 6 C 0.000000 7 H 1.072754 0.000000 8 H 1.074217 1.810437 0.000000 9 H 2.602647 2.656984 2.753450 0.000000 10 C 2.199982 2.514969 2.597868 1.074223 0.000000 11 H 2.507638 3.171630 2.643669 1.809952 1.072788 12 C 2.787703 2.845510 3.556116 2.133660 1.381191 13 H 3.302874 2.995480 4.116174 2.441323 2.114627 14 C 3.266316 3.529364 4.127421 3.382430 2.414343 15 H 3.525626 4.064406 4.221645 3.755163 2.699236 16 H 4.131518 4.229534 5.073889 4.260344 3.382194 11 12 13 14 15 11 H 0.000000 12 C 2.127389 0.000000 13 H 3.058579 1.075843 0.000000 14 C 2.698848 1.381674 2.114859 0.000000 15 H 2.540601 2.127792 3.058709 1.072854 0.000000 16 H 3.754649 2.133750 2.441076 1.074363 1.809709 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 -1.438415 -0.000252 0.307197 2 1 0 -1.793612 -0.000472 1.322805 3 6 0 -1.071268 1.207281 -0.254431 4 1 0 -1.361234 2.129831 0.213540 5 1 0 -0.900019 1.270859 -1.311625 6 6 0 -1.071211 -1.207011 -0.254925 7 1 0 -0.898214 -1.269862 -1.311770 8 1 0 -1.358839 -2.130092 0.213193 9 1 0 1.361740 -2.130372 -0.211001 10 6 0 1.069187 -1.207067 0.253624 11 1 0 0.887889 -1.269778 1.309121 12 6 0 1.441269 -0.000303 -0.305806 13 1 0 1.814991 -0.000448 -1.314653 14 6 0 1.069326 1.207275 0.253153 15 1 0 0.889587 1.270823 1.308933 16 1 0 1.364380 2.129971 -0.211424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656931 3.6633746 2.3316148 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 227.7541472000 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) = -231.615166600 A.U. after 11 cycles Convg = 0.3509D-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 0.000054891 0.000115789 -0.000123536 2 1 -0.000006684 0.000326688 -0.000004125 3 6 0.000364942 -0.011245875 -0.000146358 4 1 -0.000103599 -0.000316156 0.000179144 5 1 0.000035047 -0.000069256 -0.000089688 6 6 0.000044091 -0.011154569 -0.000098508 7 1 -0.000078140 0.000004680 -0.000135477 8 1 0.000065780 -0.000169343 0.000177142 9 1 0.000053819 0.000258274 -0.000250753 10 6 -0.000261310 0.011083101 0.000137404 11 1 -0.000042190 -0.000144814 0.000063561 12 6 0.000086010 -0.000502927 0.000405989 13 1 -0.000014929 0.000303339 -0.000050380 14 6 -0.000073768 0.011189513 0.000123239 15 1 -0.000002284 -0.000086225 0.000043857 16 1 -0.000121679 0.000407781 -0.000231511 ------------------------------------------------------------------- Cartesian Forces: Max 0.011245875 RMS 0.003229151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002349217 RMS 0.000484487 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 5 6 7 8 9 10 DE= -4.27D-05 DEPred=-2.29D-06 R= 1.86D+01 SS= 1.41D+00 RLast= 7.64D-02 DXNew= 2.4000D+00 2.2929D-01 Trust test= 1.86D+01 RLast= 7.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00576 0.01496 0.01547 0.01875 0.01902 Eigenvalues --- 0.02500 0.03260 0.03338 0.03962 0.04062 Eigenvalues --- 0.04159 0.04615 0.04670 0.04803 0.05470 Eigenvalues --- 0.05549 0.05804 0.06061 0.06226 0.06587 Eigenvalues --- 0.06624 0.07493 0.09143 0.09413 0.09712 Eigenvalues --- 0.10490 0.25578 0.26261 0.26396 0.26944 Eigenvalues --- 0.28114 0.28347 0.29679 0.30129 0.32465 Eigenvalues --- 0.33093 0.33622 0.35960 0.36544 0.36559 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.91210073D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00064 -1.62210 0.97990 -0.40475 0.04631 Iteration 1 RMS(Cart)= 0.00210398 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000775 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03321 0.00003 -0.00011 0.00017 0.00006 2.03327 R2 2.61053 0.00068 0.00049 -0.00027 0.00022 2.61075 R3 2.60966 0.00071 0.00032 -0.00004 0.00028 2.60994 R4 5.25987 -0.00113 0.00463 0.00054 0.00517 5.26504 R5 5.35404 -0.00041 0.00653 0.00369 0.01021 5.36425 R6 5.56374 -0.00056 0.00397 -0.00033 0.00365 5.56739 R7 5.26071 -0.00114 0.00456 0.00039 0.00495 5.26566 R8 5.35786 -0.00044 0.00547 0.00346 0.00893 5.36679 R9 2.03018 0.00055 -0.00016 -0.00001 -0.00017 2.03001 R10 2.02741 0.00047 -0.00055 0.00031 -0.00026 2.02716 R11 5.26883 -0.00120 0.00065 -0.00061 0.00004 5.26886 R12 4.15731 -0.00235 0.00005 0.00000 0.00004 4.15734 R13 4.74058 -0.00117 -0.00088 0.00224 0.00136 4.74194 R14 4.92258 -0.00152 -0.00511 -0.00145 -0.00655 4.91603 R15 4.91340 -0.00148 0.00027 -0.00032 -0.00005 4.91335 R16 5.38129 -0.00052 -0.00769 0.00112 -0.00657 5.37472 R17 4.75479 -0.00124 -0.00890 0.00066 -0.00824 4.74655 R18 2.02721 0.00049 -0.00035 0.00031 -0.00005 2.02716 R19 2.02998 0.00057 -0.00003 0.00009 0.00007 2.03005 R20 4.91829 -0.00144 -0.00450 -0.00095 -0.00546 4.91283 R21 4.15736 -0.00232 0.00004 0.00000 0.00003 4.15740 R22 4.73875 -0.00114 -0.00068 0.00237 0.00170 4.74045 R23 5.26799 -0.00117 0.00064 -0.00043 0.00021 5.26820 R24 4.75260 -0.00117 -0.00826 0.00083 -0.00742 4.74518 R25 5.37723 -0.00048 -0.00637 0.00139 -0.00498 5.37226 R26 4.90926 -0.00141 0.00112 0.00006 0.00119 4.91044 R27 2.02999 0.00061 -0.00005 0.00015 0.00010 2.03008 R28 2.02728 0.00044 -0.00043 0.00031 -0.00013 2.02715 R29 2.61007 0.00067 0.00046 -0.00041 0.00006 2.61013 R30 2.03305 0.00001 0.00012 0.00000 0.00013 2.03318 R31 2.61099 0.00064 0.00060 -0.00065 -0.00003 2.61095 R32 2.02740 0.00044 -0.00060 0.00039 -0.00023 2.02717 R33 2.03025 0.00056 -0.00013 -0.00007 -0.00020 2.03005 A1 2.06199 0.00006 0.00002 -0.00010 -0.00008 2.06191 A2 2.06216 0.00005 -0.00003 -0.00011 -0.00014 2.06202 A3 1.89178 0.00014 0.00497 0.00098 0.00595 1.89773 A4 1.50792 0.00000 0.00550 0.00111 0.00660 1.51452 A5 2.11698 0.00022 0.00527 0.00099 0.00626 2.12324 A6 1.89210 0.00014 0.00492 0.00094 0.00585 1.89795 A7 1.50841 0.00001 0.00543 0.00104 0.00646 1.51487 A8 2.12667 -0.00023 0.00049 0.00035 0.00082 2.12750 A9 1.70291 -0.00011 -0.00142 -0.00018 -0.00160 1.70131 A10 1.89360 -0.00010 -0.00162 -0.00036 -0.00198 1.89162 A11 1.70279 -0.00011 -0.00139 -0.00016 -0.00155 1.70124 A12 1.89361 -0.00010 -0.00182 -0.00030 -0.00212 1.89149 A13 0.89712 0.00040 -0.00040 -0.00014 -0.00054 0.89658 A14 1.00208 0.00038 -0.00033 -0.00014 -0.00047 1.00161 A15 0.75326 0.00024 -0.00048 -0.00022 -0.00070 0.75256 A16 1.00224 0.00038 -0.00015 -0.00023 -0.00037 1.00187 A17 0.92949 0.00028 0.00039 -0.00015 0.00024 0.92974 A18 0.75317 0.00024 -0.00057 -0.00018 -0.00074 0.75243 A19 2.09647 -0.00025 -0.00092 -0.00032 -0.00121 2.09526 A20 2.08845 -0.00003 -0.00002 0.00062 0.00060 2.08905 A21 2.15485 0.00049 0.00268 0.00045 0.00311 2.15796 A22 2.00582 -0.00009 0.00206 -0.00047 0.00157 2.00739 A23 2.24359 0.00045 0.00021 -0.00027 -0.00006 2.24354 A24 1.48846 0.00006 -0.00050 -0.00054 -0.00105 1.48742 A25 1.51177 0.00013 0.00125 0.00007 0.00134 1.51311 A26 2.08040 0.00057 -0.00500 0.00002 -0.00497 2.07544 A27 1.41621 0.00017 -0.00601 -0.00031 -0.00633 1.40988 A28 0.82040 0.00039 0.00010 -0.00006 0.00005 0.82044 A29 0.81086 0.00039 0.00001 0.00003 0.00004 0.81090 A30 0.72255 0.00039 0.00101 -0.00007 0.00094 0.72349 A31 2.08873 -0.00007 0.00049 0.00036 0.00086 2.08959 A32 2.09708 -0.00024 -0.00083 -0.00044 -0.00125 2.09583 A33 2.15522 0.00047 0.00271 0.00043 0.00312 2.15834 A34 2.00661 -0.00006 0.00107 -0.00022 0.00083 2.00744 A35 1.41526 0.00020 -0.00595 -0.00020 -0.00616 1.40910 A36 2.07946 0.00059 -0.00475 0.00010 -0.00464 2.07482 A37 1.50884 0.00014 0.00169 0.00035 0.00205 1.51089 A38 1.48657 0.00007 -0.00032 -0.00035 -0.00067 1.48590 A39 2.24112 0.00048 0.00063 -0.00005 0.00059 2.24171 A40 0.72316 0.00039 0.00080 -0.00005 0.00075 0.72390 A41 0.81120 0.00040 -0.00007 0.00005 -0.00002 0.81118 A42 0.82044 0.00039 0.00026 -0.00011 0.00015 0.82058 A43 0.82036 0.00041 0.00013 0.00003 0.00016 0.82052 A44 0.81253 0.00039 -0.00069 -0.00016 -0.00084 0.81169 A45 2.24765 0.00045 -0.00337 -0.00072 -0.00409 2.24356 A46 0.72320 0.00039 0.00065 -0.00004 0.00062 0.72382 A47 1.49309 0.00003 -0.00435 -0.00105 -0.00540 1.48769 A48 2.07001 0.00064 0.00045 0.00115 0.00160 2.07161 A49 1.51318 0.00012 -0.00102 -0.00015 -0.00115 1.51203 A50 1.40666 0.00024 -0.00110 0.00071 -0.00039 1.40626 A51 2.16025 0.00045 -0.00003 -0.00008 -0.00012 2.16013 A52 2.00571 -0.00005 0.00185 -0.00026 0.00159 2.00730 A53 2.09718 -0.00024 -0.00162 -0.00003 -0.00167 2.09551 A54 2.08875 -0.00008 0.00109 0.00005 0.00114 2.08990 A55 0.75155 0.00027 0.00016 0.00010 0.00026 0.75181 A56 0.75169 0.00026 0.00019 0.00006 0.00026 0.75195 A57 2.13531 0.00011 -0.00525 -0.00100 -0.00625 2.12906 A58 0.89562 0.00041 0.00016 0.00013 0.00029 0.89591 A59 0.99900 0.00041 0.00111 0.00030 0.00141 1.00041 A60 1.69934 -0.00008 0.00022 0.00033 0.00055 1.69989 A61 1.90750 0.00003 -0.00403 -0.00077 -0.00481 1.90269 A62 0.99877 0.00042 0.00100 0.00038 0.00139 1.00016 A63 0.92520 0.00033 0.00192 0.00059 0.00251 0.92771 A64 1.88766 -0.00005 0.00086 0.00051 0.00137 1.88903 A65 1.52523 -0.00011 -0.00431 -0.00081 -0.00512 1.52011 A66 1.90725 0.00003 -0.00397 -0.00076 -0.00474 1.90251 A67 1.69947 -0.00008 0.00015 0.00032 0.00048 1.69995 A68 1.52481 -0.00011 -0.00424 -0.00078 -0.00502 1.51979 A69 1.88771 -0.00006 0.00096 0.00047 0.00143 1.88914 A70 2.06380 0.00003 -0.00110 -0.00038 -0.00148 2.06233 A71 2.12615 -0.00020 0.00090 0.00053 0.00142 2.12757 A72 2.06348 0.00003 -0.00105 -0.00028 -0.00133 2.06215 A73 0.81222 0.00038 -0.00063 -0.00015 -0.00078 0.81144 A74 0.82027 0.00042 0.00005 0.00007 0.00012 0.82039 A75 2.25018 0.00043 -0.00365 -0.00097 -0.00463 2.24556 A76 0.72257 0.00038 0.00095 -0.00007 0.00087 0.72345 A77 2.15988 0.00046 0.00001 -0.00007 -0.00006 2.15982 A78 1.40743 0.00024 -0.00098 0.00061 -0.00036 1.40707 A79 1.51618 0.00011 -0.00134 -0.00046 -0.00179 1.51439 A80 2.07074 0.00063 0.00049 0.00105 0.00155 2.07230 A81 1.49505 0.00000 -0.00440 -0.00128 -0.00568 1.48937 A82 2.08861 -0.00011 0.00043 0.00029 0.00073 2.08934 A83 2.09642 -0.00023 -0.00153 0.00005 -0.00151 2.09491 A84 2.00499 -0.00003 0.00262 -0.00043 0.00220 2.00719 D1 -0.26149 -0.00042 0.00472 0.00145 0.00618 -0.25531 D2 -2.93186 0.00048 0.00148 0.00198 0.00345 -2.92841 D3 1.61578 -0.00006 0.00797 0.00163 0.00961 1.62539 D4 -3.12741 0.00005 0.00275 0.00091 0.00367 -3.12374 D5 0.48540 0.00095 -0.00049 0.00143 0.00095 0.48635 D6 -1.25014 0.00041 0.00600 0.00109 0.00710 -1.24304 D7 -2.27903 -0.00054 -0.00033 0.00042 0.00010 -2.27893 D8 1.33378 0.00036 -0.00357 0.00095 -0.00263 1.33115 D9 -0.40176 -0.00018 0.00291 0.00060 0.00353 -0.39824 D10 -1.93627 -0.00039 -0.00094 0.00037 -0.00057 -1.93684 D11 1.67654 0.00051 -0.00419 0.00089 -0.00330 1.67324 D12 -0.05900 -0.00003 0.00230 0.00055 0.00285 -0.05615 D13 2.93377 -0.00049 -0.00214 -0.00208 -0.00421 2.92956 D14 0.25913 0.00044 -0.00418 -0.00131 -0.00550 0.25363 D15 -1.61472 0.00006 -0.00814 -0.00179 -0.00993 -1.62464 D16 -0.48352 -0.00096 -0.00016 -0.00153 -0.00169 -0.48521 D17 3.12503 -0.00003 -0.00220 -0.00077 -0.00298 3.12205 D18 1.25118 -0.00041 -0.00616 -0.00124 -0.00741 1.24377 D19 -1.33150 -0.00036 0.00285 -0.00110 0.00176 -1.32974 D20 2.27705 0.00056 0.00081 -0.00034 0.00047 2.27752 D21 0.40320 0.00018 -0.00314 -0.00081 -0.00396 0.39924 D22 -1.67398 -0.00051 0.00332 -0.00105 0.00227 -1.67171 D23 1.93457 0.00041 0.00128 -0.00029 0.00098 1.93555 D24 0.06072 0.00003 -0.00268 -0.00076 -0.00345 0.05728 D25 2.47259 -0.00003 -0.00267 -0.00110 -0.00376 2.46883 D26 1.45884 -0.00018 -0.00391 -0.00110 -0.00500 1.45383 D27 1.98896 0.00002 0.00133 0.00020 0.00151 1.99048 D28 -1.66267 0.00003 -0.00148 -0.00092 -0.00239 -1.66506 D29 -2.67642 -0.00012 -0.00272 -0.00093 -0.00363 -2.68006 D30 -2.14630 0.00008 0.00252 0.00038 0.00289 -2.14341 D31 -2.07868 0.00013 -0.00013 -0.00065 -0.00078 -2.07945 D32 -3.09243 -0.00002 -0.00137 -0.00065 -0.00202 -3.09445 D33 -2.56231 0.00018 0.00387 0.00065 0.00450 -2.55781 D34 -2.53453 0.00008 0.00041 -0.00058 -0.00016 -2.53469 D35 2.73490 -0.00007 -0.00083 -0.00058 -0.00140 2.73350 D36 -3.01816 0.00013 0.00441 0.00072 0.00512 -3.01304 D37 -2.42929 0.00004 0.00139 0.00049 0.00187 -2.42742 D38 2.42931 -0.00003 -0.00161 -0.00039 -0.00200 2.42731 D39 3.14119 0.00000 0.00003 0.00004 0.00007 3.14127 D40 3.13989 0.00002 0.00039 0.00038 0.00076 3.14065 D41 1.71530 -0.00006 -0.00261 -0.00050 -0.00311 1.71220 D42 2.42719 -0.00003 -0.00097 -0.00007 -0.00104 2.42615 D43 -1.71421 0.00006 0.00203 0.00049 0.00252 -1.71170 D44 -3.13880 -0.00001 -0.00097 -0.00039 -0.00135 -3.14015 D45 -2.42691 0.00002 0.00067 0.00005 0.00072 -2.42619 D46 -1.45887 0.00018 0.00396 0.00105 0.00501 -1.45386 D47 -2.47191 0.00004 0.00228 0.00113 0.00340 -2.46852 D48 -1.99021 -0.00002 -0.00123 0.00000 -0.00121 -1.99142 D49 2.67614 0.00013 0.00283 0.00091 0.00372 2.67986 D50 1.66310 -0.00002 0.00114 0.00098 0.00211 1.66520 D51 2.14480 -0.00008 -0.00236 -0.00015 -0.00250 2.14230 D52 3.09305 0.00003 0.00131 0.00052 0.00182 3.09487 D53 2.08001 -0.00011 -0.00037 0.00059 0.00021 2.08022 D54 2.56171 -0.00017 -0.00388 -0.00054 -0.00440 2.55731 D55 -2.73414 0.00008 0.00065 0.00045 0.00110 -2.73304 D56 2.53600 -0.00007 -0.00103 0.00052 -0.00052 2.53549 D57 3.01770 -0.00012 -0.00454 -0.00061 -0.00512 3.01258 D58 2.55970 -0.00017 -0.00155 -0.00075 -0.00230 2.55740 D59 3.01540 -0.00011 -0.00182 -0.00087 -0.00269 3.01271 D60 2.14493 -0.00007 -0.00096 -0.00058 -0.00155 2.14339 D61 -1.98408 -0.00006 -0.00364 -0.00113 -0.00478 -1.98885 D62 2.07903 -0.00013 0.00074 0.00055 0.00128 2.08031 D63 2.53473 -0.00007 0.00047 0.00042 0.00089 2.53563 D64 1.66426 -0.00003 0.00132 0.00072 0.00204 1.66630 D65 -2.46475 -0.00002 -0.00135 0.00016 -0.00119 -2.46594 D66 3.09266 0.00005 0.00216 0.00046 0.00262 3.09528 D67 -2.73482 0.00010 0.00189 0.00033 0.00223 -2.73259 D68 2.67789 0.00014 0.00274 0.00063 0.00338 2.68127 D69 -1.45112 0.00015 0.00007 0.00007 0.00015 -1.45097 D70 -2.02195 -0.00013 0.00078 0.00078 0.00157 -2.02039 D71 -0.94226 0.00036 -0.00204 -0.00081 -0.00286 -0.94512 D72 2.02319 0.00011 -0.00155 -0.00075 -0.00231 2.02089 D73 -2.56011 0.00017 0.00125 0.00094 0.00219 -2.55792 D74 -3.01571 0.00012 0.00143 0.00108 0.00252 -3.01319 D75 1.98315 0.00006 0.00346 0.00134 0.00480 1.98795 D76 -2.14626 0.00007 0.00083 0.00089 0.00173 -2.14453 D77 -3.09197 -0.00004 -0.00235 -0.00057 -0.00293 -3.09490 D78 2.73561 -0.00009 -0.00216 -0.00043 -0.00260 2.73301 D79 1.45128 -0.00015 -0.00014 -0.00018 -0.00031 1.45097 D80 -2.67812 -0.00014 -0.00276 -0.00063 -0.00339 -2.68151 D81 -2.07765 0.00012 -0.00127 -0.00062 -0.00190 -2.07954 D82 -2.53325 0.00007 -0.00109 -0.00048 -0.00157 -2.53482 D83 2.46561 0.00001 0.00094 -0.00022 0.00072 2.46633 D84 -1.66380 0.00002 -0.00169 -0.00067 -0.00236 -1.66616 D85 -2.02369 -0.00009 0.00119 0.00107 0.00226 -2.02143 D86 0.39995 0.00018 -0.00123 -0.00066 -0.00189 0.39807 D87 0.05793 0.00004 -0.00117 -0.00061 -0.00179 0.05615 D88 -1.63492 0.00018 0.00395 0.00021 0.00416 -1.63077 D89 1.24231 -0.00037 -0.00161 -0.00042 -0.00203 1.24027 D90 2.28435 0.00052 -0.00417 -0.00097 -0.00514 2.27920 D91 1.94233 0.00037 -0.00411 -0.00093 -0.00504 1.93728 D92 0.24947 0.00052 0.00101 -0.00010 0.00090 0.25037 D93 3.12670 -0.00004 -0.00455 -0.00074 -0.00529 3.12141 D94 -1.32631 -0.00040 -0.00052 -0.00162 -0.00214 -1.32845 D95 -1.66833 -0.00054 -0.00047 -0.00157 -0.00204 -1.67037 D96 2.92200 -0.00040 0.00465 -0.00075 0.00390 2.92590 D97 -0.48396 -0.00095 -0.00091 -0.00138 -0.00229 -0.48625 D98 -0.39857 -0.00017 0.00109 0.00043 0.00152 -0.39705 D99 1.32841 0.00039 0.00008 0.00145 0.00153 1.32994 D100 -2.28635 -0.00050 0.00440 0.00112 0.00552 -2.28082 D101 -0.05630 -0.00001 0.00091 0.00039 0.00130 -0.05500 D102 1.67068 0.00055 -0.00010 0.00141 0.00131 1.67199 D103 -1.94407 -0.00034 0.00423 0.00108 0.00531 -1.93877 D104 -1.24132 0.00038 0.00153 0.00025 0.00178 -1.23954 D105 0.48566 0.00095 0.00052 0.00128 0.00179 0.48745 D106 -3.12910 0.00006 0.00484 0.00094 0.00579 -3.12331 D107 1.63596 -0.00017 -0.00404 -0.00040 -0.00443 1.63152 D108 -2.92025 0.00039 -0.00505 0.00063 -0.00442 -2.92467 D109 -0.25182 -0.00050 -0.00072 0.00030 -0.00043 -0.25225 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.018458 0.001800 NO RMS Displacement 0.002104 0.001200 NO Predicted change in Energy=-6.764646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001862 0.234756 0.023324 2 1 0 -0.005127 0.349885 1.093101 3 6 0 1.210332 0.026528 -0.605883 4 1 0 2.128346 0.214049 -0.080463 5 1 0 1.274935 0.104073 -1.673849 6 6 0 -1.204407 -0.013705 -0.608857 7 1 0 -1.269069 0.060525 -1.677056 8 1 0 -2.129830 0.141393 -0.085829 9 1 0 -2.086242 -2.400596 -1.141649 10 6 0 -1.167861 -2.213388 -0.616677 11 1 0 -1.232987 -2.286919 0.451539 12 6 0 0.043833 -2.423808 -1.245404 13 1 0 0.046902 -2.545159 -2.314444 14 6 0 1.247110 -2.173120 -0.614329 15 1 0 1.312440 -2.245705 0.453951 16 1 0 2.171844 -2.331503 -1.137598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075959 0.000000 3 C 1.381547 2.113870 0.000000 4 H 2.132835 2.438732 1.074235 0.000000 5 H 2.127836 3.058594 1.072725 1.810879 0.000000 6 C 1.381123 2.113559 2.415076 3.382058 2.700966 7 H 2.127784 3.058603 2.701110 3.757008 2.544379 8 H 2.132810 2.438792 3.382356 4.258799 3.757077 9 H 3.556246 4.109781 4.128604 5.072005 4.225413 10 C 2.786138 3.293276 3.266977 4.128554 3.529234 11 H 2.838641 2.978587 3.527035 4.223319 4.064946 12 C 2.946137 3.628275 2.788162 3.558170 2.844180 13 H 3.632557 4.471617 3.299443 4.115375 2.989458 14 C 2.786467 3.293778 2.199971 2.600032 2.511766 15 H 2.839985 2.980199 2.509326 2.646071 3.170236 16 H 3.557867 4.111577 2.601449 2.756675 2.650291 6 7 8 9 10 6 C 0.000000 7 H 1.072726 0.000000 8 H 1.074254 1.810926 0.000000 9 H 2.599759 2.647932 2.752883 0.000000 10 C 2.200001 2.511041 2.598495 1.074275 0.000000 11 H 2.508537 3.169023 2.643821 1.810860 1.072722 12 C 2.787811 2.842876 3.556639 2.132727 1.381223 13 H 3.298949 2.987915 4.113691 2.438576 2.113797 14 C 3.266962 3.528415 4.127954 3.382461 2.415308 15 H 3.527875 4.064981 4.223602 3.757788 2.701700 16 H 4.129265 4.225245 5.072064 4.258649 3.382150 11 12 13 14 15 11 H 0.000000 12 C 2.128056 0.000000 13 H 3.058671 1.075910 0.000000 14 C 2.701833 1.381656 2.114072 0.000000 15 H 2.545761 2.128119 3.058638 1.072734 0.000000 16 H 3.757687 2.132738 2.438441 1.074257 1.810791 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 -1.440578 -0.000168 0.305206 2 1 0 -1.803475 -0.000326 1.318120 3 6 0 -1.070622 1.207684 -0.254166 4 1 0 -1.361010 2.129281 0.215210 5 1 0 -0.894411 1.272388 -1.310340 6 6 0 -1.070603 -1.207391 -0.254466 7 1 0 -0.893245 -1.271991 -1.310455 8 1 0 -1.359288 -2.129518 0.214965 9 1 0 1.359806 -2.129509 -0.215024 10 6 0 1.069834 -1.207552 0.253993 11 1 0 0.889654 -1.272710 1.309465 12 6 0 1.441800 -0.000234 -0.304400 13 1 0 1.810568 -0.000375 -1.315138 14 6 0 1.069932 1.207756 0.253677 15 1 0 0.890967 1.273051 1.309360 16 1 0 1.361854 2.129139 -0.215220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5646411 3.6619829 2.3300101 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 227.7262969259 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) = -231.615180409 A.U. after 10 cycles Convg = 0.7591D-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 0.000082817 -0.000042075 -0.000201735 2 1 -0.000000999 0.000098902 -0.000007881 3 6 0.000077052 -0.011335610 -0.000052231 4 1 0.000026579 -0.000192484 0.000032828 5 1 0.000099473 0.000114657 -0.000118616 6 6 0.000157035 -0.011208376 -0.000076981 7 1 -0.000081299 0.000147721 -0.000102174 8 1 0.000017739 -0.000105377 0.000032441 9 1 0.000007758 0.000108295 -0.000016905 10 6 -0.000204338 0.011168438 0.000047450 11 1 -0.000057189 -0.000204459 0.000082595 12 6 0.000088130 0.000049492 0.000303489 13 1 -0.000005660 0.000084617 -0.000029830 14 6 -0.000316772 0.011265724 0.000036031 15 1 0.000082120 -0.000158794 0.000092355 16 1 0.000027553 0.000209328 -0.000020838 ------------------------------------------------------------------- Cartesian Forces: Max 0.011335610 RMS 0.003248094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002356969 RMS 0.000484809 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 5 6 7 8 9 10 11 DE= -1.38D-05 DEPred=-6.76D-06 R= 2.04D+00 SS= 1.41D+00 RLast= 4.88D-02 DXNew= 2.4000D+00 1.4639D-01 Trust test= 2.04D+00 RLast= 4.88D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00546 0.00918 0.01526 0.01842 0.01895 Eigenvalues --- 0.02503 0.03321 0.03528 0.03959 0.04065 Eigenvalues --- 0.04161 0.04607 0.04657 0.04802 0.05464 Eigenvalues --- 0.05531 0.05713 0.05958 0.06062 0.06592 Eigenvalues --- 0.06608 0.07609 0.09126 0.09416 0.09708 Eigenvalues --- 0.10616 0.25582 0.26255 0.26408 0.26963 Eigenvalues --- 0.28141 0.28385 0.29706 0.30161 0.32457 Eigenvalues --- 0.33104 0.33608 0.35920 0.36544 0.36547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.32904755D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.42078 -2.41970 1.33075 -0.40489 0.07306 Iteration 1 RMS(Cart)= 0.00108533 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03327 0.00000 0.00019 -0.00017 0.00002 2.03329 R2 2.61075 0.00063 -0.00040 0.00012 -0.00028 2.61047 R3 2.60994 0.00068 -0.00010 0.00024 0.00013 2.61008 R4 5.26504 -0.00119 0.00062 0.00025 0.00087 5.26591 R5 5.36425 -0.00044 0.00555 0.00141 0.00697 5.37122 R6 5.56739 -0.00067 -0.00133 -0.00037 -0.00170 5.56569 R7 5.26566 -0.00121 0.00041 0.00018 0.00059 5.26625 R8 5.36679 -0.00045 0.00451 0.00122 0.00573 5.37252 R9 2.03001 0.00060 -0.00005 0.00009 0.00004 2.03005 R10 2.02716 0.00048 0.00028 -0.00005 0.00022 2.02738 R11 5.26886 -0.00126 -0.00108 -0.00025 -0.00133 5.26753 R12 4.15734 -0.00236 0.00003 0.00000 0.00002 4.15736 R13 4.74194 -0.00113 0.00252 0.00059 0.00312 4.74505 R14 4.91603 -0.00144 -0.00400 -0.00064 -0.00465 4.91138 R15 4.91335 -0.00145 -0.00235 -0.00046 -0.00282 4.91053 R16 5.37472 -0.00048 0.00096 0.00008 0.00104 5.37577 R17 4.74655 -0.00117 0.00032 0.00012 0.00044 4.74699 R18 2.02716 0.00045 0.00033 -0.00011 0.00022 2.02737 R19 2.03005 0.00057 0.00004 -0.00003 0.00001 2.03006 R20 4.91283 -0.00141 -0.00274 -0.00041 -0.00316 4.90967 R21 4.15740 -0.00233 0.00002 0.00000 0.00001 4.15741 R22 4.74045 -0.00111 0.00305 0.00078 0.00383 4.74428 R23 5.26820 -0.00121 -0.00076 -0.00020 -0.00095 5.26725 R24 4.74518 -0.00112 0.00097 0.00023 0.00119 4.74637 R25 5.37226 -0.00047 0.00218 0.00021 0.00239 5.37465 R26 4.91044 -0.00141 -0.00115 -0.00025 -0.00141 4.90903 R27 2.03008 0.00057 0.00009 -0.00014 -0.00005 2.03004 R28 2.02715 0.00043 0.00025 -0.00006 0.00020 2.02735 R29 2.61013 0.00067 -0.00045 0.00051 0.00005 2.61018 R30 2.03318 0.00002 0.00005 0.00011 0.00016 2.03333 R31 2.61095 0.00063 -0.00073 0.00036 -0.00038 2.61057 R32 2.02717 0.00046 0.00025 -0.00007 0.00019 2.02736 R33 2.03005 0.00059 -0.00007 0.00006 -0.00001 2.03004 A1 2.06191 0.00006 -0.00024 -0.00020 -0.00045 2.06146 A2 2.06202 0.00004 -0.00041 -0.00013 -0.00055 2.06147 A3 1.89773 0.00009 0.00161 0.00003 0.00164 1.89937 A4 1.51452 -0.00004 0.00183 0.00011 0.00195 1.51647 A5 2.12324 0.00018 0.00167 0.00013 0.00179 2.12504 A6 1.89795 0.00010 0.00156 -0.00001 0.00156 1.89951 A7 1.51487 -0.00004 0.00174 0.00006 0.00181 1.51667 A8 2.12750 -0.00021 0.00097 0.00032 0.00131 2.12881 A9 1.70131 -0.00009 0.00005 0.00014 0.00018 1.70149 A10 1.89162 -0.00008 -0.00011 0.00005 -0.00007 1.89156 A11 1.70124 -0.00008 0.00011 0.00013 0.00023 1.70147 A12 1.89149 -0.00007 -0.00008 0.00007 -0.00001 1.89148 A13 0.89658 0.00041 0.00002 0.00014 0.00015 0.89673 A14 1.00161 0.00039 0.00009 0.00014 0.00022 1.00184 A15 0.75256 0.00025 -0.00019 0.00007 -0.00012 0.75244 A16 1.00187 0.00039 0.00003 0.00010 0.00013 1.00200 A17 0.92974 0.00029 0.00030 0.00019 0.00048 0.93022 A18 0.75243 0.00025 -0.00015 0.00008 -0.00008 0.75235 A19 2.09526 -0.00022 -0.00088 0.00031 -0.00059 2.09467 A20 2.08905 -0.00001 0.00085 0.00015 0.00099 2.09004 A21 2.15796 0.00047 0.00079 0.00015 0.00094 2.15891 A22 2.00739 -0.00015 0.00050 -0.00039 0.00013 2.00752 A23 2.24354 0.00047 -0.00145 -0.00017 -0.00163 2.24191 A24 1.48742 0.00006 -0.00225 -0.00032 -0.00258 1.48484 A25 1.51311 0.00011 -0.00028 -0.00042 -0.00070 1.51241 A26 2.07544 0.00061 -0.00030 -0.00004 -0.00034 2.07509 A27 1.40988 0.00021 -0.00136 -0.00004 -0.00140 1.40848 A28 0.82044 0.00040 -0.00001 0.00013 0.00012 0.82056 A29 0.81090 0.00040 0.00008 0.00022 0.00030 0.81120 A30 0.72349 0.00038 0.00039 -0.00011 0.00028 0.72377 A31 2.08959 -0.00008 0.00070 0.00007 0.00077 2.09036 A32 2.09583 -0.00021 -0.00101 0.00018 -0.00084 2.09499 A33 2.15834 0.00044 0.00067 0.00007 0.00074 2.15908 A34 2.00744 -0.00009 0.00031 -0.00029 0.00003 2.00748 A35 1.40910 0.00026 -0.00107 0.00006 -0.00101 1.40810 A36 2.07482 0.00063 -0.00003 0.00002 -0.00001 2.07481 A37 1.51089 0.00014 0.00052 -0.00016 0.00037 1.51126 A38 1.48590 0.00009 -0.00169 -0.00018 -0.00187 1.48403 A39 2.24171 0.00049 -0.00075 0.00001 -0.00075 2.24096 A40 0.72390 0.00037 0.00022 -0.00015 0.00007 0.72397 A41 0.81118 0.00040 0.00000 0.00017 0.00017 0.81134 A42 0.82058 0.00039 -0.00004 0.00012 0.00007 0.82066 A43 0.82052 0.00040 0.00008 0.00000 0.00009 0.82061 A44 0.81169 0.00040 -0.00024 0.00008 -0.00017 0.81152 A45 2.24356 0.00049 -0.00184 -0.00018 -0.00202 2.24154 A46 0.72382 0.00037 0.00018 -0.00009 0.00009 0.72391 A47 1.48769 0.00008 -0.00284 -0.00024 -0.00307 1.48462 A48 2.07161 0.00064 0.00142 0.00037 0.00179 2.07340 A49 1.51203 0.00013 -0.00025 -0.00022 -0.00046 1.51157 A50 1.40626 0.00027 0.00028 0.00031 0.00059 1.40685 A51 2.16013 0.00043 -0.00012 -0.00023 -0.00034 2.15979 A52 2.00730 -0.00009 0.00051 -0.00041 0.00010 2.00741 A53 2.09551 -0.00021 -0.00079 0.00019 -0.00060 2.09491 A54 2.08990 -0.00009 0.00043 0.00022 0.00065 2.09055 A55 0.75181 0.00027 0.00021 0.00007 0.00028 0.75209 A56 0.75195 0.00026 0.00016 0.00006 0.00021 0.75217 A57 2.12906 0.00014 -0.00210 -0.00046 -0.00256 2.12650 A58 0.89591 0.00041 0.00033 0.00019 0.00053 0.89644 A59 1.00041 0.00040 0.00067 0.00025 0.00093 1.00134 A60 1.69989 -0.00007 0.00076 0.00025 0.00101 1.70089 A61 1.90269 0.00007 -0.00164 -0.00041 -0.00205 1.90064 A62 1.00016 0.00042 0.00075 0.00028 0.00104 1.00120 A63 0.92771 0.00032 0.00119 0.00040 0.00159 0.92930 A64 1.88903 -0.00003 0.00101 0.00037 0.00139 1.89042 A65 1.52011 -0.00008 -0.00170 -0.00041 -0.00210 1.51800 A66 1.90251 0.00006 -0.00170 -0.00033 -0.00203 1.90048 A67 1.69995 -0.00006 0.00074 0.00025 0.00099 1.70094 A68 1.51979 -0.00008 -0.00170 -0.00031 -0.00201 1.51778 A69 1.88914 -0.00005 0.00100 0.00035 0.00135 1.89049 A70 2.06233 0.00004 -0.00097 0.00004 -0.00092 2.06141 A71 2.12757 -0.00019 0.00123 0.00008 0.00131 2.12888 A72 2.06215 0.00004 -0.00059 -0.00012 -0.00069 2.06145 A73 0.81144 0.00039 -0.00018 0.00013 -0.00006 0.81138 A74 0.82039 0.00042 0.00011 0.00002 0.00014 0.82053 A75 2.24556 0.00047 -0.00257 -0.00039 -0.00296 2.24259 A76 0.72345 0.00037 0.00035 -0.00006 0.00030 0.72374 A77 2.15982 0.00045 -0.00004 -0.00015 -0.00019 2.15962 A78 1.40707 0.00025 0.00003 0.00020 0.00023 1.40730 A79 1.51439 0.00012 -0.00107 -0.00050 -0.00157 1.51282 A80 2.07230 0.00064 0.00120 0.00029 0.00149 2.07379 A81 1.48937 0.00004 -0.00341 -0.00042 -0.00383 1.48553 A82 2.08934 -0.00008 0.00052 0.00033 0.00084 2.09018 A83 2.09491 -0.00020 -0.00061 0.00030 -0.00030 2.09461 A84 2.00719 -0.00010 0.00072 -0.00051 0.00021 2.00740 D1 -0.25531 -0.00048 0.00408 0.00034 0.00441 -0.25090 D2 -2.92841 0.00048 0.00281 0.00029 0.00311 -2.92530 D3 1.62539 -0.00013 0.00353 0.00012 0.00364 1.62903 D4 -3.12374 0.00000 0.00281 0.00040 0.00320 -3.12054 D5 0.48635 0.00095 0.00155 0.00035 0.00190 0.48825 D6 -1.24304 0.00035 0.00226 0.00019 0.00244 -1.24061 D7 -2.27893 -0.00055 0.00221 0.00029 0.00249 -2.27644 D8 1.33115 0.00040 0.00094 0.00025 0.00119 1.33235 D9 -0.39824 -0.00020 0.00165 0.00008 0.00173 -0.39651 D10 -1.93684 -0.00040 0.00204 0.00025 0.00228 -1.93456 D11 1.67324 0.00055 0.00077 0.00021 0.00098 1.67423 D12 -0.05615 -0.00005 0.00148 0.00004 0.00151 -0.05463 D13 2.92956 -0.00048 -0.00337 -0.00034 -0.00372 2.92584 D14 0.25363 0.00048 -0.00345 -0.00018 -0.00362 0.25001 D15 -1.62464 0.00011 -0.00387 -0.00016 -0.00402 -1.62866 D16 -0.48521 -0.00095 -0.00208 -0.00042 -0.00250 -0.48771 D17 3.12205 0.00001 -0.00216 -0.00025 -0.00240 3.11964 D18 1.24377 -0.00035 -0.00258 -0.00024 -0.00280 1.24097 D19 -1.32974 -0.00039 -0.00158 -0.00032 -0.00191 -1.33165 D20 2.27752 0.00057 -0.00166 -0.00016 -0.00182 2.27570 D21 0.39924 0.00020 -0.00208 -0.00014 -0.00221 0.39703 D22 -1.67171 -0.00055 -0.00150 -0.00028 -0.00178 -1.67348 D23 1.93555 0.00041 -0.00158 -0.00011 -0.00168 1.93387 D24 0.05728 0.00004 -0.00199 -0.00009 -0.00207 0.05520 D25 2.46883 -0.00002 -0.00212 -0.00030 -0.00242 2.46641 D26 1.45383 -0.00015 -0.00247 -0.00012 -0.00260 1.45123 D27 1.99048 -0.00001 0.00175 -0.00005 0.00171 1.99219 D28 -1.66506 0.00003 -0.00177 -0.00044 -0.00222 -1.66728 D29 -2.68006 -0.00010 -0.00211 -0.00027 -0.00239 -2.68245 D30 -2.14341 0.00005 0.00211 -0.00020 0.00191 -2.14150 D31 -2.07945 0.00012 -0.00130 -0.00030 -0.00161 -2.08106 D32 -3.09445 0.00000 -0.00165 -0.00013 -0.00178 -3.09623 D33 -2.55781 0.00014 0.00257 -0.00005 0.00253 -2.55528 D34 -2.53469 0.00007 -0.00104 -0.00016 -0.00121 -2.53590 D35 2.73350 -0.00006 -0.00139 0.00001 -0.00138 2.73212 D36 -3.01304 0.00009 0.00283 0.00009 0.00293 -3.01011 D37 -2.42742 0.00004 0.00081 0.00034 0.00115 -2.42627 D38 2.42731 -0.00003 -0.00092 -0.00023 -0.00116 2.42615 D39 3.14127 0.00000 -0.00011 0.00017 0.00005 3.14132 D40 3.14065 0.00002 0.00029 0.00019 0.00049 3.14114 D41 1.71220 -0.00005 -0.00143 -0.00038 -0.00181 1.71038 D42 2.42615 -0.00002 -0.00063 0.00002 -0.00061 2.42555 D43 -1.71170 0.00006 0.00113 0.00038 0.00152 -1.71018 D44 -3.14015 -0.00001 -0.00059 -0.00019 -0.00079 -3.14094 D45 -2.42619 0.00002 0.00021 0.00021 0.00042 -2.42578 D46 -1.45386 0.00016 0.00239 0.00020 0.00259 -1.45127 D47 -2.46852 0.00003 0.00183 0.00036 0.00220 -2.46631 D48 -1.99142 0.00001 -0.00153 0.00027 -0.00128 -1.99270 D49 2.67986 0.00011 0.00220 0.00029 0.00250 2.68236 D50 1.66520 -0.00001 0.00165 0.00045 0.00211 1.66731 D51 2.14230 -0.00004 -0.00172 0.00035 -0.00137 2.14093 D52 3.09487 0.00002 0.00147 0.00013 0.00160 3.09647 D53 2.08022 -0.00010 0.00092 0.00029 0.00121 2.08143 D54 2.55731 -0.00012 -0.00245 0.00019 -0.00227 2.55504 D55 -2.73304 0.00007 0.00117 0.00000 0.00117 -2.73187 D56 2.53549 -0.00005 0.00062 0.00016 0.00078 2.53627 D57 3.01258 -0.00008 -0.00275 0.00006 -0.00270 3.00988 D58 2.55740 -0.00013 -0.00243 0.00009 -0.00233 2.55507 D59 3.01271 -0.00008 -0.00274 -0.00004 -0.00277 3.00995 D60 2.14339 -0.00004 -0.00201 0.00000 -0.00199 2.14139 D61 -1.98885 -0.00001 -0.00333 0.00001 -0.00331 -1.99216 D62 2.08031 -0.00011 0.00098 0.00024 0.00121 2.08152 D63 2.53563 -0.00006 0.00067 0.00011 0.00077 2.53640 D64 1.66630 -0.00003 0.00140 0.00015 0.00155 1.66785 D65 -2.46594 0.00001 0.00008 0.00016 0.00023 -2.46571 D66 3.09528 0.00002 0.00151 -0.00011 0.00140 3.09668 D67 -2.73259 0.00007 0.00121 -0.00024 0.00096 -2.73163 D68 2.68127 0.00011 0.00194 -0.00020 0.00174 2.68301 D69 -1.45097 0.00014 0.00062 -0.00019 0.00042 -1.45055 D70 -2.02039 -0.00011 0.00150 0.00044 0.00194 -2.01845 D71 -0.94512 0.00035 -0.00151 -0.00026 -0.00177 -0.94689 D72 2.02089 0.00010 -0.00185 -0.00040 -0.00226 2.01863 D73 -2.55792 0.00014 0.00251 0.00007 0.00257 -2.55535 D74 -3.01319 0.00009 0.00279 0.00018 0.00297 -3.01022 D75 1.98795 0.00002 0.00329 0.00031 0.00359 1.99154 D76 -2.14453 0.00005 0.00236 0.00017 0.00252 -2.14201 D77 -3.09490 -0.00001 -0.00171 0.00013 -0.00157 -3.09647 D78 2.73301 -0.00006 -0.00143 0.00025 -0.00118 2.73184 D79 1.45097 -0.00014 -0.00094 0.00037 -0.00056 1.45041 D80 -2.68151 -0.00010 -0.00186 0.00024 -0.00162 -2.68313 D81 -2.07954 0.00012 -0.00136 -0.00024 -0.00160 -2.08114 D82 -2.53482 0.00007 -0.00108 -0.00012 -0.00120 -2.53602 D83 2.46633 -0.00001 -0.00059 0.00000 -0.00058 2.46574 D84 -1.66616 0.00002 -0.00151 -0.00013 -0.00164 -1.66780 D85 -2.02143 -0.00009 0.00216 0.00036 0.00253 -2.01891 D86 0.39807 0.00019 -0.00166 0.00012 -0.00155 0.39652 D87 0.05615 0.00004 -0.00163 0.00017 -0.00146 0.05469 D88 -1.63077 0.00015 0.00020 0.00043 0.00063 -1.63014 D89 1.24027 -0.00034 -0.00119 0.00040 -0.00079 1.23948 D90 2.27920 0.00056 -0.00282 -0.00022 -0.00304 2.27617 D91 1.93728 0.00041 -0.00278 -0.00016 -0.00295 1.93434 D92 0.25037 0.00051 -0.00096 0.00010 -0.00086 0.24951 D93 3.12141 0.00003 -0.00234 0.00007 -0.00228 3.11913 D94 -1.32845 -0.00040 -0.00231 -0.00033 -0.00263 -1.33109 D95 -1.67037 -0.00055 -0.00227 -0.00027 -0.00254 -1.67292 D96 2.92590 -0.00045 -0.00044 -0.00001 -0.00045 2.92545 D97 -0.48625 -0.00094 -0.00183 -0.00004 -0.00187 -0.48812 D98 -0.39705 -0.00019 0.00127 -0.00019 0.00108 -0.39597 D99 1.32994 0.00041 0.00169 0.00023 0.00192 1.33186 D100 -2.28082 -0.00054 0.00340 0.00039 0.00379 -2.27703 D101 -0.05500 -0.00003 0.00117 -0.00026 0.00092 -0.05408 D102 1.67199 0.00056 0.00158 0.00017 0.00175 1.67375 D103 -1.93877 -0.00039 0.00330 0.00033 0.00363 -1.93514 D104 -1.23954 0.00034 0.00092 -0.00047 0.00046 -1.23908 D105 0.48745 0.00094 0.00134 -0.00004 0.00129 0.48875 D106 -3.12331 -0.00001 0.00305 0.00012 0.00317 -3.12014 D107 1.63152 -0.00014 -0.00052 -0.00047 -0.00099 1.63053 D108 -2.92467 0.00045 -0.00010 -0.00005 -0.00016 -2.92483 D109 -0.25225 -0.00050 0.00161 0.00011 0.00172 -0.25053 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006188 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-2.185931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001773 0.235166 0.021852 2 1 0 -0.005027 0.353160 1.091327 3 6 0 1.210675 0.026151 -0.606279 4 1 0 2.128072 0.212100 -0.079176 5 1 0 1.277262 0.103431 -1.674263 6 6 0 -1.204876 -0.014081 -0.609113 7 1 0 -1.271623 0.060411 -1.677281 8 1 0 -2.129391 0.140283 -0.084250 9 1 0 -2.085890 -2.399192 -1.143082 10 6 0 -1.168273 -2.213773 -0.616194 11 1 0 -1.235198 -2.289228 0.451881 12 6 0 0.043940 -2.423705 -1.244140 13 1 0 0.046968 -2.543270 -2.313466 14 6 0 1.247421 -2.173512 -0.613701 15 1 0 1.314463 -2.247393 0.454484 16 1 0 2.171607 -2.329240 -1.138719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075970 0.000000 3 C 1.381400 2.113465 0.000000 4 H 2.132365 2.437230 1.074259 0.000000 5 H 2.128401 3.058614 1.072844 1.811073 0.000000 6 C 1.381194 2.113292 2.415888 3.382386 2.703583 7 H 2.128405 3.058620 2.703705 3.759637 2.549249 8 H 2.132374 2.437257 3.382541 4.258072 3.759625 9 H 3.555341 4.110719 4.127685 5.070327 4.225644 10 C 2.786597 3.295135 3.267529 4.127849 3.531229 11 H 2.842328 2.984029 3.530294 4.224956 4.069122 12 C 2.945237 3.628744 2.787459 3.556433 2.844733 13 H 3.629848 4.470417 3.297063 4.112798 2.987847 14 C 2.786780 3.295424 2.199982 2.598540 2.512001 15 H 2.843017 2.984879 2.510974 2.644969 3.171643 16 H 3.556218 4.111705 2.598990 2.753713 2.646610 6 7 8 9 10 6 C 0.000000 7 H 1.072840 0.000000 8 H 1.074261 1.811048 0.000000 9 H 2.598088 2.645382 2.751717 0.000000 10 C 2.200008 2.511673 2.597747 1.074250 0.000000 11 H 2.510563 3.171035 2.643775 1.810987 1.072826 12 C 2.787309 2.844143 3.555664 2.132367 1.381249 13 H 3.296776 2.987067 4.111861 2.437139 2.113318 14 C 3.267556 3.530891 4.127569 3.382623 2.416030 15 H 3.530721 4.069179 4.225087 3.760008 2.703970 16 H 4.128085 4.225673 5.070408 4.258075 3.382479 11 12 13 14 15 11 H 0.000000 12 C 2.128559 0.000000 13 H 3.058698 1.075994 0.000000 14 C 2.704117 1.381454 2.113530 0.000000 15 H 2.550005 2.128529 3.058698 1.072834 0.000000 16 H 3.760044 2.132371 2.437197 1.074251 1.810992 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 -1.440533 0.000005 0.304564 2 1 0 -1.805485 -0.000072 1.316750 3 6 0 -1.070361 1.208080 -0.253822 4 1 0 -1.359273 2.129051 0.217743 5 1 0 -0.894540 1.274749 -1.310059 6 6 0 -1.070514 -1.207808 -0.253980 7 1 0 -0.894142 -1.274500 -1.310120 8 1 0 -1.358640 -2.129021 0.217600 9 1 0 1.358432 -2.129200 -0.217674 10 6 0 1.070091 -1.208017 0.253807 11 1 0 0.892469 -1.274995 1.309705 12 6 0 1.441106 -0.000193 -0.304185 13 1 0 1.807547 -0.000368 -1.315859 14 6 0 1.070297 1.208013 0.253627 15 1 0 0.893333 1.275010 1.309641 16 1 0 1.359780 2.128874 -0.217786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624964 3.6629738 2.3296317 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 227.7163781017 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) = -231.615184567 A.U. after 10 cycles Convg = 0.2864D-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 0.000029185 0.000094856 -0.000070265 2 1 0.000003605 -0.000058725 0.000016398 3 6 0.000119346 -0.011330676 -0.000049128 4 1 0.000025330 -0.000057173 -0.000035395 5 1 0.000044518 0.000037467 -0.000031600 6 6 0.000191047 -0.011269533 -0.000061013 7 1 -0.000027224 0.000052576 -0.000027964 8 1 -0.000005734 -0.000010821 -0.000026938 9 1 -0.000016483 0.000004723 0.000022896 10 6 -0.000165025 0.011265230 0.000058580 11 1 -0.000012854 -0.000097182 0.000027891 12 6 0.000024261 -0.000007036 0.000063793 13 1 0.000005471 0.000080199 0.000001710 14 6 -0.000279860 0.011306937 0.000051816 15 1 0.000033938 -0.000072114 0.000031483 16 1 0.000030479 0.000061273 0.000027734 ------------------------------------------------------------------- Cartesian Forces: Max 0.011330676 RMS 0.003260802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002344635 RMS 0.000483954 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 5 6 7 8 9 10 11 12 DE= -4.16D-06 DEPred=-2.19D-07 R= 1.90D+01 SS= 1.41D+00 RLast= 2.77D-02 DXNew= 2.4000D+00 8.2980D-02 Trust test= 1.90D+01 RLast= 2.77D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00545 0.00750 0.01548 0.01805 0.01899 Eigenvalues --- 0.02507 0.02707 0.03337 0.03960 0.04049 Eigenvalues --- 0.04163 0.04615 0.04646 0.04803 0.05306 Eigenvalues --- 0.05469 0.05573 0.05731 0.06058 0.06555 Eigenvalues --- 0.06606 0.07109 0.09088 0.09373 0.09699 Eigenvalues --- 0.10375 0.25569 0.26123 0.26406 0.26888 Eigenvalues --- 0.27967 0.28345 0.29667 0.30037 0.32451 Eigenvalues --- 0.33087 0.33412 0.35382 0.36532 0.36551 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.79089397D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48782 -0.71414 0.29204 -0.06663 0.00090 Iteration 1 RMS(Cart)= 0.00031359 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03329 0.00001 -0.00002 0.00006 0.00004 2.03333 R2 2.61047 0.00064 -0.00015 0.00004 -0.00011 2.61036 R3 2.61008 0.00067 0.00002 0.00006 0.00007 2.61015 R4 5.26591 -0.00120 -0.00016 0.00016 0.00000 5.26590 R5 5.37122 -0.00048 0.00183 0.00057 0.00240 5.37362 R6 5.56569 -0.00064 -0.00114 0.00021 -0.00094 5.56475 R7 5.26625 -0.00120 -0.00026 0.00012 -0.00014 5.26611 R8 5.37252 -0.00048 0.00154 0.00041 0.00195 5.37447 R9 2.03005 0.00059 0.00006 -0.00005 0.00001 2.03007 R10 2.02738 0.00043 0.00013 -0.00003 0.00010 2.02748 R11 5.26753 -0.00123 -0.00068 -0.00005 -0.00074 5.26679 R12 4.15736 -0.00234 0.00000 0.00000 0.00000 4.15736 R13 4.74505 -0.00116 0.00124 0.00037 0.00161 4.74666 R14 4.91138 -0.00140 -0.00111 -0.00021 -0.00133 4.91005 R15 4.91053 -0.00141 -0.00088 -0.00013 -0.00102 4.90951 R16 5.37577 -0.00050 0.00081 -0.00012 0.00069 5.37645 R17 4.74699 -0.00120 0.00090 0.00002 0.00092 4.74792 R18 2.02737 0.00042 0.00008 0.00000 0.00009 2.02746 R19 2.03006 0.00057 0.00000 0.00000 0.00000 2.03006 R20 4.90967 -0.00139 -0.00070 0.00006 -0.00065 4.90903 R21 4.15741 -0.00234 0.00000 0.00000 -0.00001 4.15741 R22 4.74428 -0.00115 0.00146 0.00048 0.00194 4.74622 R23 5.26725 -0.00121 -0.00055 -0.00006 -0.00060 5.26665 R24 4.74637 -0.00116 0.00107 0.00012 0.00119 4.74756 R25 5.37465 -0.00050 0.00110 -0.00001 0.00109 5.37574 R26 4.90903 -0.00139 -0.00052 0.00008 -0.00044 4.90859 R27 2.03004 0.00058 -0.00004 0.00005 0.00001 2.03005 R28 2.02735 0.00041 0.00008 0.00002 0.00011 2.02746 R29 2.61018 0.00066 0.00001 -0.00001 0.00000 2.61018 R30 2.03333 -0.00001 0.00006 -0.00007 -0.00001 2.03332 R31 2.61057 0.00064 -0.00015 -0.00002 -0.00018 2.61039 R32 2.02736 0.00043 0.00010 0.00001 0.00011 2.02747 R33 2.03004 0.00058 0.00004 -0.00002 0.00002 2.03006 A1 2.06146 0.00006 -0.00015 0.00001 -0.00014 2.06132 A2 2.06147 0.00005 -0.00017 0.00003 -0.00015 2.06133 A3 1.89937 0.00008 0.00018 -0.00015 0.00003 1.89940 A4 1.51647 -0.00005 0.00024 -0.00012 0.00012 1.51659 A5 2.12504 0.00016 0.00025 -0.00016 0.00009 2.12513 A6 1.89951 0.00008 0.00015 -0.00016 -0.00002 1.89949 A7 1.51667 -0.00005 0.00019 -0.00014 0.00005 1.51672 A8 2.12881 -0.00022 0.00042 -0.00012 0.00030 2.12910 A9 1.70149 -0.00009 0.00022 -0.00011 0.00010 1.70160 A10 1.89156 -0.00008 0.00014 -0.00017 -0.00003 1.89152 A11 1.70147 -0.00009 0.00023 -0.00012 0.00012 1.70158 A12 1.89148 -0.00008 0.00018 -0.00016 0.00002 1.89150 A13 0.89673 0.00040 0.00010 -0.00007 0.00004 0.89677 A14 1.00184 0.00039 0.00012 -0.00011 0.00001 1.00184 A15 0.75244 0.00025 0.00002 -0.00006 -0.00003 0.75241 A16 1.00200 0.00038 0.00005 -0.00013 -0.00007 1.00193 A17 0.93022 0.00029 0.00013 -0.00017 -0.00004 0.93019 A18 0.75235 0.00025 0.00005 -0.00005 0.00001 0.75236 A19 2.09467 -0.00022 -0.00003 0.00004 0.00001 2.09468 A20 2.09004 -0.00002 0.00039 0.00001 0.00040 2.09043 A21 2.15891 0.00046 0.00007 0.00007 0.00015 2.15905 A22 2.00752 -0.00014 -0.00029 -0.00006 -0.00034 2.00718 A23 2.24191 0.00049 -0.00049 -0.00005 -0.00054 2.24137 A24 1.48484 0.00009 -0.00075 0.00002 -0.00073 1.48411 A25 1.51241 0.00013 -0.00039 -0.00010 -0.00049 1.51192 A26 2.07509 0.00060 0.00028 -0.00001 0.00027 2.07536 A27 1.40848 0.00022 0.00006 0.00002 0.00009 1.40857 A28 0.82056 0.00039 0.00007 -0.00002 0.00005 0.82061 A29 0.81120 0.00040 0.00016 0.00000 0.00016 0.81136 A30 0.72377 0.00037 -0.00004 -0.00001 -0.00005 0.72372 A31 2.09036 -0.00008 0.00024 -0.00001 0.00023 2.09058 A32 2.09499 -0.00022 -0.00013 -0.00001 -0.00014 2.09484 A33 2.15908 0.00044 -0.00001 0.00007 0.00006 2.15913 A34 2.00748 -0.00009 -0.00018 -0.00007 -0.00024 2.00724 A35 1.40810 0.00026 0.00019 0.00007 0.00026 1.40836 A36 2.07481 0.00062 0.00037 0.00002 0.00039 2.07520 A37 1.51126 0.00014 -0.00006 0.00003 -0.00003 1.51122 A38 1.48403 0.00011 -0.00053 0.00011 -0.00041 1.48362 A39 2.24096 0.00050 -0.00023 0.00006 -0.00017 2.24079 A40 0.72397 0.00037 -0.00009 -0.00003 -0.00012 0.72385 A41 0.81134 0.00039 0.00011 -0.00001 0.00010 0.81144 A42 0.82066 0.00039 0.00002 -0.00003 -0.00001 0.82065 A43 0.82061 0.00039 0.00003 -0.00002 0.00001 0.82062 A44 0.81152 0.00039 0.00002 -0.00001 0.00001 0.81153 A45 2.24154 0.00050 -0.00039 0.00001 -0.00037 2.24116 A46 0.72391 0.00037 -0.00005 -0.00003 -0.00009 0.72382 A47 1.48462 0.00011 -0.00063 0.00003 -0.00060 1.48402 A48 2.07340 0.00063 0.00064 0.00026 0.00089 2.07429 A49 1.51157 0.00014 -0.00014 0.00001 -0.00014 1.51143 A50 1.40685 0.00026 0.00040 0.00029 0.00069 1.40754 A51 2.15979 0.00044 -0.00022 -0.00003 -0.00025 2.15955 A52 2.00741 -0.00009 -0.00024 -0.00002 -0.00026 2.00715 A53 2.09491 -0.00022 0.00005 -0.00007 -0.00002 2.09489 A54 2.09055 -0.00009 0.00015 -0.00003 0.00012 2.09067 A55 0.75209 0.00026 0.00012 -0.00001 0.00012 0.75221 A56 0.75217 0.00025 0.00009 -0.00001 0.00008 0.75225 A57 2.12650 0.00016 -0.00045 -0.00028 -0.00073 2.12577 A58 0.89644 0.00040 0.00020 0.00000 0.00020 0.89663 A59 1.00134 0.00039 0.00027 -0.00002 0.00025 1.00159 A60 1.70089 -0.00008 0.00039 -0.00001 0.00038 1.70127 A61 1.90064 0.00008 -0.00039 -0.00027 -0.00066 1.89998 A62 1.00120 0.00041 0.00033 -0.00001 0.00032 1.00152 A63 0.92930 0.00031 0.00044 -0.00002 0.00042 0.92972 A64 1.89042 -0.00005 0.00051 0.00001 0.00052 1.89094 A65 1.51800 -0.00006 -0.00040 -0.00027 -0.00067 1.51733 A66 1.90048 0.00007 -0.00038 -0.00023 -0.00061 1.89987 A67 1.70094 -0.00008 0.00039 -0.00002 0.00037 1.70131 A68 1.51778 -0.00006 -0.00036 -0.00023 -0.00059 1.51718 A69 1.89049 -0.00007 0.00048 -0.00001 0.00048 1.89097 A70 2.06141 0.00005 -0.00018 0.00007 -0.00011 2.06129 A71 2.12888 -0.00021 0.00034 -0.00013 0.00022 2.12909 A72 2.06145 0.00004 -0.00013 0.00000 -0.00013 2.06133 A73 0.81138 0.00039 0.00006 0.00000 0.00007 0.81145 A74 0.82053 0.00041 0.00006 -0.00001 0.00005 0.82058 A75 2.24259 0.00049 -0.00068 -0.00012 -0.00080 2.24179 A76 0.72374 0.00036 -0.00002 -0.00002 -0.00004 0.72371 A77 2.15962 0.00044 -0.00016 -0.00001 -0.00017 2.15945 A78 1.40730 0.00025 0.00026 0.00024 0.00049 1.40780 A79 1.51282 0.00014 -0.00050 -0.00015 -0.00064 1.51218 A80 2.07379 0.00062 0.00053 0.00020 0.00073 2.07452 A81 1.48553 0.00008 -0.00089 -0.00009 -0.00098 1.48456 A82 2.09018 -0.00009 0.00032 0.00000 0.00032 2.09051 A83 2.09461 -0.00021 0.00015 -0.00003 0.00011 2.09472 A84 2.00740 -0.00009 -0.00033 0.00000 -0.00033 2.00707 D1 -0.25090 -0.00052 0.00108 -0.00023 0.00085 -0.25005 D2 -2.92530 0.00044 0.00098 -0.00020 0.00078 -2.92452 D3 1.62903 -0.00015 0.00055 -0.00029 0.00026 1.62929 D4 -3.12054 -0.00003 0.00072 0.00011 0.00084 -3.11970 D5 0.48825 0.00094 0.00062 0.00015 0.00077 0.48902 D6 -1.24061 0.00034 0.00019 0.00006 0.00025 -1.24036 D7 -2.27644 -0.00058 0.00079 0.00001 0.00080 -2.27564 D8 1.33235 0.00039 0.00069 0.00005 0.00074 1.33308 D9 -0.39651 -0.00021 0.00025 -0.00004 0.00021 -0.39630 D10 -1.93456 -0.00043 0.00078 0.00000 0.00078 -1.93378 D11 1.67423 0.00053 0.00067 0.00004 0.00071 1.67494 D12 -0.05463 -0.00006 0.00024 -0.00005 0.00019 -0.05444 D13 2.92584 -0.00045 -0.00110 0.00013 -0.00097 2.92487 D14 0.25001 0.00052 -0.00088 0.00035 -0.00053 0.24948 D15 -1.62866 0.00014 -0.00066 0.00027 -0.00040 -1.62906 D16 -0.48771 -0.00094 -0.00074 -0.00022 -0.00096 -0.48867 D17 3.11964 0.00003 -0.00052 0.00000 -0.00052 3.11913 D18 1.24097 -0.00035 -0.00030 -0.00008 -0.00039 1.24058 D19 -1.33165 -0.00039 -0.00085 -0.00013 -0.00098 -1.33263 D20 2.27570 0.00059 -0.00062 0.00009 -0.00053 2.27517 D21 0.39703 0.00021 -0.00041 0.00000 -0.00040 0.39663 D22 -1.67348 -0.00054 -0.00084 -0.00012 -0.00096 -1.67444 D23 1.93387 0.00044 -0.00061 0.00010 -0.00052 1.93336 D24 0.05520 0.00006 -0.00040 0.00001 -0.00039 0.05482 D25 2.46641 -0.00001 -0.00062 0.00013 -0.00049 2.46591 D26 1.45123 -0.00013 -0.00051 0.00016 -0.00036 1.45088 D27 1.99219 -0.00001 0.00029 0.00010 0.00039 1.99258 D28 -1.66728 0.00004 -0.00062 0.00003 -0.00059 -1.66787 D29 -2.68245 -0.00008 -0.00051 0.00006 -0.00045 -2.68290 D30 -2.14150 0.00004 0.00029 0.00001 0.00029 -2.14120 D31 -2.08106 0.00013 -0.00054 0.00001 -0.00053 -2.08159 D32 -3.09623 0.00000 -0.00043 0.00004 -0.00039 -3.09662 D33 -2.55528 0.00013 0.00037 -0.00001 0.00036 -2.55492 D34 -2.53590 0.00008 -0.00044 -0.00001 -0.00045 -2.53634 D35 2.73212 -0.00005 -0.00033 0.00002 -0.00031 2.73181 D36 -3.01011 0.00008 0.00047 -0.00003 0.00044 -3.00968 D37 -2.42627 0.00004 0.00030 0.00000 0.00030 -2.42597 D38 2.42615 -0.00003 -0.00027 0.00003 -0.00024 2.42591 D39 3.14132 0.00000 0.00003 0.00006 0.00010 3.14141 D40 3.14114 0.00002 0.00019 0.00008 0.00028 3.14142 D41 1.71038 -0.00004 -0.00037 0.00011 -0.00027 1.71012 D42 2.42555 -0.00002 -0.00007 0.00015 0.00007 2.42562 D43 -1.71018 0.00006 0.00035 -0.00011 0.00024 -1.70994 D44 -3.14094 0.00000 -0.00022 -0.00008 -0.00031 -3.14125 D45 -2.42578 0.00002 0.00008 -0.00004 0.00003 -2.42574 D46 -1.45127 0.00013 0.00051 -0.00015 0.00036 -1.45091 D47 -2.46631 0.00002 0.00060 -0.00012 0.00048 -2.46584 D48 -1.99270 0.00001 -0.00013 -0.00005 -0.00018 -1.99288 D49 2.68236 0.00009 0.00053 -0.00006 0.00048 2.68283 D50 1.66731 -0.00002 0.00062 -0.00003 0.00059 1.66791 D51 2.14093 -0.00003 -0.00010 0.00004 -0.00006 2.14086 D52 3.09647 0.00001 0.00037 -0.00006 0.00030 3.09678 D53 2.08143 -0.00011 0.00046 -0.00004 0.00042 2.08185 D54 2.55504 -0.00012 -0.00027 0.00003 -0.00024 2.55480 D55 -2.73187 0.00006 0.00028 -0.00004 0.00023 -2.73164 D56 2.53627 -0.00006 0.00037 -0.00002 0.00035 2.53662 D57 3.00988 -0.00007 -0.00036 0.00005 -0.00031 3.00957 D58 2.55507 -0.00012 -0.00052 0.00012 -0.00040 2.55467 D59 3.00995 -0.00008 -0.00064 0.00013 -0.00052 3.00943 D60 2.14139 -0.00004 -0.00052 0.00006 -0.00046 2.14093 D61 -1.99216 0.00000 -0.00067 0.00002 -0.00065 -1.99281 D62 2.08152 -0.00012 0.00035 -0.00005 0.00030 2.08183 D63 2.53640 -0.00007 0.00023 -0.00004 0.00019 2.53659 D64 1.66785 -0.00004 0.00035 -0.00011 0.00024 1.66809 D65 -2.46571 0.00000 0.00020 -0.00014 0.00006 -2.46565 D66 3.09668 0.00001 0.00018 -0.00006 0.00012 3.09680 D67 -2.73163 0.00006 0.00005 -0.00005 0.00001 -2.73162 D68 2.68301 0.00009 0.00018 -0.00012 0.00006 2.68307 D69 -1.45055 0.00013 0.00002 -0.00015 -0.00012 -1.45067 D70 -2.01845 -0.00012 0.00062 -0.00010 0.00052 -2.01793 D71 -0.94689 0.00037 -0.00045 0.00009 -0.00036 -0.94725 D72 2.01863 0.00012 -0.00063 0.00009 -0.00053 2.01809 D73 -2.55535 0.00013 0.00066 -0.00009 0.00057 -2.55478 D74 -3.01022 0.00009 0.00078 -0.00009 0.00069 -3.00954 D75 1.99154 0.00000 0.00083 0.00009 0.00092 1.99246 D76 -2.14201 0.00004 0.00074 -0.00001 0.00074 -2.14127 D77 -3.09647 0.00000 -0.00022 0.00004 -0.00018 -3.09666 D78 2.73184 -0.00005 -0.00010 0.00004 -0.00006 2.73177 D79 1.45041 -0.00013 -0.00004 0.00022 0.00018 1.45059 D80 -2.68313 -0.00009 -0.00013 0.00012 -0.00001 -2.68315 D81 -2.08114 0.00012 -0.00042 0.00002 -0.00040 -2.08155 D82 -2.53602 0.00008 -0.00030 0.00001 -0.00028 -2.53630 D83 2.46574 0.00000 -0.00024 0.00020 -0.00005 2.46570 D84 -1.66780 0.00004 -0.00033 0.00010 -0.00023 -1.66804 D85 -2.01891 -0.00011 0.00076 -0.00007 0.00069 -2.01821 D86 0.39652 0.00020 -0.00030 0.00012 -0.00018 0.39633 D87 0.05469 0.00006 -0.00028 0.00013 -0.00015 0.05454 D88 -1.63014 0.00015 -0.00002 0.00043 0.00041 -1.62973 D89 1.23948 -0.00034 0.00012 0.00018 0.00030 1.23978 D90 2.27617 0.00058 -0.00064 0.00004 -0.00061 2.27556 D91 1.93434 0.00044 -0.00062 0.00005 -0.00057 1.93377 D92 0.24951 0.00053 -0.00036 0.00035 -0.00001 0.24950 D93 3.11913 0.00004 -0.00022 0.00010 -0.00012 3.11901 D94 -1.33109 -0.00039 -0.00082 -0.00024 -0.00106 -1.33215 D95 -1.67292 -0.00054 -0.00079 -0.00023 -0.00103 -1.67394 D96 2.92545 -0.00045 -0.00054 0.00007 -0.00047 2.92497 D97 -0.48812 -0.00093 -0.00039 -0.00018 -0.00058 -0.48870 D98 -0.39597 -0.00020 0.00014 -0.00016 -0.00002 -0.39599 D99 1.33186 0.00039 0.00063 0.00016 0.00079 1.33265 D100 -2.27703 -0.00058 0.00087 0.00009 0.00096 -2.27607 D101 -0.05408 -0.00005 0.00010 -0.00017 -0.00007 -0.05415 D102 1.67375 0.00054 0.00059 0.00015 0.00074 1.67448 D103 -1.93514 -0.00043 0.00083 0.00008 0.00091 -1.93423 D104 -1.23908 0.00034 -0.00024 -0.00022 -0.00046 -1.23954 D105 0.48875 0.00093 0.00025 0.00011 0.00035 0.48910 D106 -3.12014 -0.00004 0.00049 0.00004 0.00052 -3.11962 D107 1.63053 -0.00014 -0.00011 -0.00046 -0.00056 1.62997 D108 -2.92483 0.00045 0.00038 -0.00013 0.00025 -2.92458 D109 -0.25053 -0.00052 0.00062 -0.00020 0.00042 -0.25011 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001901 0.001800 NO RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-4.696568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001749 0.235233 0.021373 2 1 0 -0.004972 0.353562 1.090834 3 6 0 1.210726 0.026075 -0.606537 4 1 0 2.128074 0.211491 -0.079147 5 1 0 1.277995 0.103631 -1.674508 6 6 0 -1.205009 -0.014149 -0.609325 7 1 0 -1.272388 0.060811 -1.677467 8 1 0 -2.129333 0.140030 -0.084074 9 1 0 -2.085884 -2.398981 -1.143108 10 6 0 -1.168354 -2.213839 -0.615958 11 1 0 -1.235667 -2.290234 0.452083 12 6 0 0.043953 -2.423467 -1.243823 13 1 0 0.047025 -2.542482 -2.313203 14 6 0 1.247402 -2.173588 -0.613407 15 1 0 1.314930 -2.248142 0.454759 16 1 0 2.171607 -2.328642 -1.138614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381344 2.113347 0.000000 4 H 2.132325 2.436991 1.074265 0.000000 5 H 2.128632 3.058690 1.072895 1.810924 0.000000 6 C 1.381234 2.113253 2.416072 3.382520 2.704403 7 H 2.128616 3.058682 2.704432 3.760382 2.550745 8 H 2.132322 2.436988 3.382595 4.258009 3.760411 9 H 3.555097 4.110618 4.127522 5.069913 4.226244 10 C 2.786595 3.295169 3.267617 4.127569 3.532113 11 H 2.843598 2.985342 3.531402 4.225587 4.070808 12 C 2.944740 3.628347 2.787068 3.555704 2.845096 13 H 3.628818 4.469590 3.296118 4.111707 2.987496 14 C 2.786708 3.295355 2.199979 2.598002 2.512489 15 H 2.844049 2.985899 2.511826 2.645005 3.172693 16 H 3.555629 4.111223 2.598286 2.752570 2.646069 6 7 8 9 10 6 C 0.000000 7 H 1.072887 0.000000 8 H 1.074260 1.810948 0.000000 9 H 2.597746 2.645353 2.751367 0.000000 10 C 2.200005 2.512301 2.597515 1.074256 0.000000 11 H 2.511591 3.172340 2.644294 1.810892 1.072883 12 C 2.786989 2.844721 3.555237 2.132358 1.381248 13 H 3.295945 2.986996 4.111134 2.437010 2.113243 14 C 3.267646 3.531870 4.127392 3.382630 2.416093 15 H 3.531727 4.070856 4.225714 3.760514 2.704498 16 H 4.127779 4.226222 5.069959 4.258075 3.382557 11 12 13 14 15 11 H 0.000000 12 C 2.128680 0.000000 13 H 3.058715 1.075987 0.000000 14 C 2.704535 1.381360 2.113361 0.000000 15 H 2.550946 2.128686 3.058731 1.072891 0.000000 16 H 3.760494 2.132363 2.437055 1.074262 1.810860 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 1.440386 0.000024 -0.304565 2 1 0 1.805329 -0.000021 -1.316778 3 6 0 1.070328 1.208128 0.253695 4 1 0 1.358648 2.129038 -0.218367 5 1 0 0.895113 1.275486 1.310041 6 6 0 1.070465 -1.207943 0.253808 7 1 0 0.894910 -1.275258 1.310091 8 1 0 1.358332 -2.128971 -0.218289 9 1 0 -1.358194 -2.129155 0.218178 10 6 0 -1.070199 -1.208067 -0.253715 11 1 0 -0.893838 -1.275450 -1.309856 12 6 0 -1.440701 -0.000139 0.304393 13 1 0 -1.806289 -0.000256 1.316367 14 6 0 -1.070366 1.208025 -0.253591 15 1 0 -0.894413 1.275496 -1.309803 16 1 0 -1.359071 2.128920 0.218259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618684 3.6634531 2.3297073 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 227.7156735056 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) = -231.615185219 A.U. after 13 cycles Convg = 0.2215D-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 0.000008237 0.000130448 -0.000022250 2 1 0.000003096 -0.000090917 0.000006529 3 6 0.000176885 -0.011307563 -0.000049264 4 1 0.000011596 -0.000019388 -0.000021036 5 1 -0.000003141 -0.000012788 -0.000005468 6 6 0.000182296 -0.011277046 -0.000045527 7 1 0.000006571 -0.000001440 -0.000005853 8 1 -0.000006524 0.000011209 -0.000020157 9 1 -0.000006229 -0.000008698 0.000010962 10 6 -0.000201394 0.011281655 0.000060525 11 1 0.000015248 -0.000031804 0.000002594 12 6 0.000007586 -0.000076069 0.000019852 13 1 0.000002964 0.000086930 -0.000008422 14 6 -0.000195972 0.011306177 0.000063770 15 1 -0.000011362 -0.000017039 0.000003037 16 1 0.000010145 0.000026333 0.000010709 ------------------------------------------------------------------- Cartesian Forces: Max 0.011307563 RMS 0.003260682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002339992 RMS 0.000483516 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -6.52D-07 DEPred=-4.70D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 7.97D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00526 0.00866 0.01477 0.01684 0.01897 Eigenvalues --- 0.02092 0.02509 0.03318 0.03958 0.04055 Eigenvalues --- 0.04131 0.04255 0.04639 0.04748 0.04805 Eigenvalues --- 0.05466 0.05562 0.05900 0.06057 0.06428 Eigenvalues --- 0.06608 0.06756 0.09037 0.09350 0.09694 Eigenvalues --- 0.10268 0.25551 0.26133 0.26402 0.26875 Eigenvalues --- 0.27913 0.28340 0.29606 0.29966 0.32455 Eigenvalues --- 0.33082 0.33385 0.35224 0.36537 0.36551 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.70726052D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03451 -1.41079 0.52344 -0.18443 0.03727 Iteration 1 RMS(Cart)= 0.00014910 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03333 0.00000 0.00005 -0.00006 -0.00001 2.03332 R2 2.61036 0.00065 0.00001 -0.00003 -0.00003 2.61033 R3 2.61015 0.00066 0.00006 0.00000 0.00006 2.61022 R4 5.26590 -0.00119 0.00010 -0.00002 0.00008 5.26598 R5 5.37362 -0.00050 0.00094 0.00003 0.00096 5.37459 R6 5.56475 -0.00062 -0.00009 -0.00015 -0.00023 5.56452 R7 5.26611 -0.00118 0.00004 -0.00005 -0.00002 5.26610 R8 5.37447 -0.00050 0.00073 -0.00011 0.00062 5.37510 R9 2.03007 0.00058 -0.00003 0.00003 0.00000 2.03007 R10 2.02748 0.00041 0.00000 0.00002 0.00002 2.02750 R11 5.26679 -0.00121 -0.00024 -0.00012 -0.00036 5.26643 R12 4.15736 -0.00234 -0.00001 0.00000 -0.00001 4.15735 R13 4.74666 -0.00117 0.00067 0.00002 0.00069 4.74735 R14 4.91005 -0.00139 -0.00040 -0.00025 -0.00065 4.90940 R15 4.90951 -0.00140 -0.00028 -0.00025 -0.00053 4.90899 R16 5.37645 -0.00051 0.00004 -0.00027 -0.00023 5.37622 R17 4.74792 -0.00121 0.00025 -0.00007 0.00019 4.74810 R18 2.02746 0.00041 0.00002 0.00000 0.00002 2.02748 R19 2.03006 0.00058 0.00000 0.00001 0.00000 2.03006 R20 4.90903 -0.00138 -0.00005 -0.00007 -0.00013 4.90890 R21 4.15741 -0.00234 -0.00001 0.00000 -0.00001 4.15740 R22 4.74622 -0.00117 0.00083 0.00009 0.00092 4.74714 R23 5.26665 -0.00120 -0.00021 -0.00009 -0.00030 5.26634 R24 4.74756 -0.00118 0.00038 -0.00001 0.00036 4.74792 R25 5.37574 -0.00051 0.00019 -0.00015 0.00004 5.37578 R26 4.90859 -0.00138 -0.00001 -0.00008 -0.00008 4.90851 R27 2.03005 0.00058 0.00004 -0.00003 0.00001 2.03006 R28 2.02746 0.00040 0.00004 -0.00001 0.00003 2.02749 R29 2.61018 0.00067 -0.00001 0.00006 0.00005 2.61023 R30 2.03332 0.00000 -0.00006 0.00006 0.00000 2.03332 R31 2.61039 0.00066 -0.00006 0.00002 -0.00004 2.61035 R32 2.02747 0.00042 0.00003 -0.00001 0.00003 2.02750 R33 2.03006 0.00057 -0.00001 0.00001 0.00000 2.03007 A1 2.06132 0.00006 -0.00001 -0.00003 -0.00004 2.06127 A2 2.06133 0.00005 0.00000 -0.00003 -0.00004 2.06129 A3 1.89940 0.00008 -0.00013 -0.00021 -0.00034 1.89906 A4 1.51659 -0.00005 -0.00009 -0.00021 -0.00030 1.51629 A5 2.12513 0.00016 -0.00012 -0.00022 -0.00034 2.12479 A6 1.89949 0.00008 -0.00015 -0.00022 -0.00038 1.89912 A7 1.51672 -0.00005 -0.00012 -0.00023 -0.00035 1.51637 A8 2.12910 -0.00022 -0.00005 0.00001 -0.00003 2.12907 A9 1.70160 -0.00009 -0.00006 0.00003 -0.00004 1.70156 A10 1.89152 -0.00008 -0.00014 0.00000 -0.00014 1.89139 A11 1.70158 -0.00009 -0.00006 0.00003 -0.00003 1.70155 A12 1.89150 -0.00008 -0.00012 0.00001 -0.00011 1.89139 A13 0.89677 0.00040 -0.00004 0.00002 -0.00002 0.89675 A14 1.00184 0.00038 -0.00009 0.00000 -0.00009 1.00176 A15 0.75241 0.00024 -0.00005 0.00000 -0.00005 0.75237 A16 1.00193 0.00038 -0.00012 -0.00001 -0.00013 1.00179 A17 0.93019 0.00028 -0.00015 -0.00004 -0.00019 0.93000 A18 0.75236 0.00024 -0.00003 0.00001 -0.00002 0.75234 A19 2.09468 -0.00023 0.00006 0.00007 0.00014 2.09481 A20 2.09043 -0.00004 0.00010 -0.00003 0.00007 2.09050 A21 2.15905 0.00046 0.00007 0.00002 0.00009 2.15915 A22 2.00718 -0.00012 -0.00017 0.00005 -0.00012 2.00705 A23 2.24137 0.00050 -0.00012 -0.00013 -0.00025 2.24112 A24 1.48411 0.00011 -0.00010 -0.00010 -0.00020 1.48390 A25 1.51192 0.00014 -0.00020 -0.00019 -0.00039 1.51153 A26 2.07536 0.00059 0.00007 -0.00004 0.00003 2.07539 A27 1.40857 0.00022 0.00008 -0.00002 0.00006 1.40863 A28 0.82061 0.00039 0.00000 0.00000 0.00000 0.82061 A29 0.81136 0.00039 0.00005 0.00005 0.00010 0.81146 A30 0.72372 0.00037 -0.00004 0.00003 0.00000 0.72372 A31 2.09058 -0.00009 0.00004 -0.00005 -0.00001 2.09057 A32 2.09484 -0.00022 -0.00001 0.00006 0.00005 2.09489 A33 2.15913 0.00045 0.00005 -0.00001 0.00004 2.15918 A34 2.00724 -0.00008 -0.00013 0.00002 -0.00012 2.00712 A35 1.40836 0.00025 0.00015 0.00002 0.00017 1.40853 A36 2.07520 0.00061 0.00012 -0.00001 0.00010 2.07530 A37 1.51122 0.00015 0.00000 -0.00007 -0.00007 1.51115 A38 1.48362 0.00012 0.00004 0.00000 0.00004 1.48366 A39 2.24079 0.00051 0.00003 -0.00002 0.00001 2.24080 A40 0.72385 0.00037 -0.00006 0.00000 -0.00007 0.72379 A41 0.81144 0.00039 0.00002 0.00004 0.00006 0.81150 A42 0.82065 0.00039 -0.00002 0.00000 -0.00003 0.82062 A43 0.82062 0.00039 -0.00001 -0.00001 -0.00002 0.82060 A44 0.81153 0.00039 0.00000 0.00002 0.00002 0.81156 A45 2.24116 0.00050 -0.00004 -0.00003 -0.00007 2.24109 A46 0.72382 0.00037 -0.00006 0.00001 -0.00004 0.72378 A47 1.48402 0.00011 -0.00006 0.00000 -0.00006 1.48397 A48 2.07429 0.00062 0.00041 0.00006 0.00048 2.07477 A49 1.51143 0.00015 -0.00003 -0.00006 -0.00009 1.51134 A50 1.40754 0.00026 0.00042 0.00008 0.00050 1.40804 A51 2.15955 0.00044 -0.00010 -0.00005 -0.00015 2.15940 A52 2.00715 -0.00008 -0.00011 0.00002 -0.00009 2.00706 A53 2.09489 -0.00022 -0.00003 0.00006 0.00004 2.09493 A54 2.09067 -0.00010 0.00000 -0.00007 -0.00007 2.09060 A55 0.75221 0.00026 0.00003 0.00002 0.00005 0.75226 A56 0.75225 0.00025 0.00002 0.00001 0.00003 0.75228 A57 2.12577 0.00016 -0.00036 -0.00023 -0.00059 2.12518 A58 0.89663 0.00040 0.00004 0.00002 0.00006 0.89669 A59 1.00159 0.00038 0.00004 0.00000 0.00005 1.00164 A60 1.70127 -0.00009 0.00008 0.00005 0.00013 1.70140 A61 1.89998 0.00008 -0.00035 -0.00021 -0.00056 1.89943 A62 1.00152 0.00040 0.00007 0.00002 0.00008 1.00160 A63 0.92972 0.00030 0.00007 -0.00001 0.00006 0.92979 A64 1.89094 -0.00006 0.00013 0.00005 0.00018 1.89112 A65 1.51733 -0.00006 -0.00035 -0.00023 -0.00058 1.51675 A66 1.89987 0.00008 -0.00030 -0.00020 -0.00050 1.89937 A67 1.70131 -0.00008 0.00007 0.00004 0.00011 1.70142 A68 1.51718 -0.00005 -0.00030 -0.00021 -0.00051 1.51667 A69 1.89097 -0.00008 0.00011 0.00004 0.00015 1.89112 A70 2.06129 0.00005 0.00005 -0.00003 0.00002 2.06131 A71 2.12909 -0.00021 -0.00007 0.00001 -0.00006 2.12903 A72 2.06133 0.00004 -0.00001 -0.00002 -0.00003 2.06129 A73 0.81145 0.00039 0.00003 0.00004 0.00007 0.81152 A74 0.82058 0.00040 0.00001 0.00000 0.00001 0.82059 A75 2.24179 0.00050 -0.00024 -0.00015 -0.00038 2.24141 A76 0.72371 0.00036 -0.00004 0.00005 0.00001 0.72371 A77 2.15945 0.00044 -0.00007 -0.00002 -0.00009 2.15936 A78 1.40780 0.00025 0.00033 0.00003 0.00036 1.40816 A79 1.51218 0.00015 -0.00026 -0.00019 -0.00045 1.51173 A80 2.07452 0.00062 0.00033 0.00003 0.00037 2.07488 A81 1.48456 0.00009 -0.00023 -0.00011 -0.00034 1.48422 A82 2.09051 -0.00010 0.00008 -0.00005 0.00003 2.09054 A83 2.09472 -0.00021 0.00003 0.00008 0.00012 2.09484 A84 2.00707 -0.00007 -0.00013 0.00005 -0.00008 2.00700 D1 -0.25005 -0.00053 -0.00006 -0.00011 -0.00017 -0.25022 D2 -2.92452 0.00043 0.00001 -0.00034 -0.00034 -2.92485 D3 1.62929 -0.00015 -0.00023 -0.00030 -0.00054 1.62875 D4 -3.11970 -0.00003 0.00021 0.00012 0.00033 -3.11937 D5 0.48902 0.00093 0.00028 -0.00012 0.00016 0.48918 D6 -1.24036 0.00035 0.00004 -0.00008 -0.00004 -1.24040 D7 -2.27564 -0.00059 0.00014 0.00014 0.00028 -2.27535 D8 1.33308 0.00037 0.00021 -0.00010 0.00012 1.33320 D9 -0.39630 -0.00021 -0.00003 -0.00006 -0.00008 -0.39638 D10 -1.93378 -0.00044 0.00014 0.00015 0.00029 -1.93349 D11 1.67494 0.00052 0.00020 -0.00009 0.00012 1.67506 D12 -0.05444 -0.00006 -0.00004 -0.00005 -0.00008 -0.05452 D13 2.92487 -0.00044 -0.00009 0.00029 0.00020 2.92507 D14 0.24948 0.00053 0.00021 0.00022 0.00043 0.24991 D15 -1.62906 0.00015 0.00019 0.00027 0.00046 -1.62860 D16 -0.48867 -0.00093 -0.00036 0.00006 -0.00030 -0.48897 D17 3.11913 0.00004 -0.00006 -0.00001 -0.00007 3.11906 D18 1.24058 -0.00035 -0.00009 0.00005 -0.00004 1.24054 D19 -1.33263 -0.00038 -0.00031 0.00003 -0.00029 -1.33292 D20 2.27517 0.00059 -0.00002 -0.00004 -0.00006 2.27511 D21 0.39663 0.00021 -0.00004 0.00001 -0.00003 0.39660 D22 -1.67444 -0.00053 -0.00031 0.00001 -0.00030 -1.67474 D23 1.93336 0.00044 -0.00001 -0.00006 -0.00007 1.93329 D24 0.05482 0.00006 -0.00003 -0.00001 -0.00004 0.05477 D25 2.46591 0.00000 0.00001 0.00014 0.00015 2.46606 D26 1.45088 -0.00013 0.00009 0.00012 0.00021 1.45109 D27 1.99258 0.00000 0.00011 0.00008 0.00018 1.99276 D28 -1.66787 0.00005 -0.00008 0.00004 -0.00005 -1.66791 D29 -2.68290 -0.00009 -0.00001 0.00002 0.00002 -2.68289 D30 -2.14120 0.00004 0.00001 -0.00002 -0.00002 -2.14122 D31 -2.08159 0.00013 -0.00010 0.00001 -0.00009 -2.08167 D32 -3.09662 0.00000 -0.00002 0.00000 -0.00002 -3.09664 D33 -2.55492 0.00013 0.00000 -0.00005 -0.00005 -2.55498 D34 -2.53634 0.00008 -0.00010 0.00000 -0.00010 -2.53644 D35 2.73181 -0.00005 -0.00002 -0.00001 -0.00003 2.73177 D36 -3.00968 0.00008 0.00000 -0.00006 -0.00006 -3.00974 D37 -2.42597 0.00004 0.00006 -0.00002 0.00004 -2.42593 D38 2.42591 -0.00002 -0.00002 0.00002 0.00000 2.42591 D39 3.14141 0.00000 0.00008 0.00002 0.00009 3.14151 D40 3.14142 0.00002 0.00014 0.00000 0.00014 3.14156 D41 1.71012 -0.00004 0.00006 0.00004 0.00010 1.71022 D42 2.42562 -0.00002 0.00016 0.00004 0.00019 2.42581 D43 -1.70994 0.00006 -0.00005 -0.00008 -0.00013 -1.71007 D44 -3.14125 0.00000 -0.00014 -0.00003 -0.00017 -3.14142 D45 -2.42574 0.00002 -0.00004 -0.00004 -0.00008 -2.42582 D46 -1.45091 0.00013 -0.00008 -0.00011 -0.00019 -1.45110 D47 -2.46584 0.00001 0.00000 -0.00016 -0.00016 -2.46600 D48 -1.99288 0.00000 -0.00002 -0.00005 -0.00006 -1.99294 D49 2.68283 0.00009 0.00001 0.00000 0.00001 2.68285 D50 1.66791 -0.00003 0.00009 -0.00005 0.00004 1.66795 D51 2.14086 -0.00004 0.00008 0.00006 0.00014 2.14100 D52 3.09678 0.00001 -0.00002 -0.00001 -0.00002 3.09675 D53 2.08185 -0.00011 0.00006 -0.00006 0.00000 2.08185 D54 2.55480 -0.00012 0.00005 0.00005 0.00010 2.55490 D55 -2.73164 0.00005 -0.00001 0.00000 -0.00001 -2.73165 D56 2.53662 -0.00007 0.00007 -0.00005 0.00001 2.53663 D57 3.00957 -0.00008 0.00005 0.00006 0.00011 3.00968 D58 2.55467 -0.00013 0.00006 0.00005 0.00011 2.55478 D59 3.00943 -0.00008 0.00005 0.00006 0.00011 3.00954 D60 2.14093 -0.00004 -0.00002 0.00004 0.00002 2.14096 D61 -1.99281 0.00000 -0.00005 -0.00005 -0.00010 -1.99291 D62 2.08183 -0.00013 0.00002 -0.00005 -0.00003 2.08179 D63 2.53659 -0.00008 0.00000 -0.00004 -0.00003 2.53656 D64 1.66809 -0.00004 -0.00006 -0.00006 -0.00012 1.66798 D65 -2.46565 0.00000 -0.00010 -0.00015 -0.00025 -2.46590 D66 3.09680 0.00001 -0.00006 -0.00003 -0.00009 3.09671 D67 -2.73162 0.00005 -0.00008 -0.00001 -0.00009 -2.73171 D68 2.68307 0.00009 -0.00014 -0.00004 -0.00018 2.68290 D69 -1.45067 0.00013 -0.00018 -0.00013 -0.00030 -1.45098 D70 -2.01793 -0.00014 0.00002 -0.00008 -0.00006 -2.01798 D71 -0.94725 0.00038 0.00000 0.00003 0.00004 -0.94722 D72 2.01809 0.00013 -0.00002 0.00005 0.00003 2.01813 D73 -2.55478 0.00013 0.00000 -0.00005 -0.00005 -2.55483 D74 -3.00954 0.00009 0.00002 -0.00007 -0.00005 -3.00958 D75 1.99246 0.00000 0.00022 0.00007 0.00029 1.99275 D76 -2.14127 0.00004 0.00012 -0.00001 0.00012 -2.14116 D77 -3.09666 0.00000 0.00004 0.00002 0.00006 -3.09660 D78 2.73177 -0.00005 0.00006 0.00000 0.00006 2.73183 D79 1.45059 -0.00013 0.00025 0.00014 0.00039 1.45098 D80 -2.68315 -0.00009 0.00016 0.00006 0.00022 -2.68293 D81 -2.08155 0.00013 -0.00006 0.00000 -0.00005 -2.08160 D82 -2.53630 0.00009 -0.00003 -0.00002 -0.00005 -2.53636 D83 2.46570 0.00000 0.00016 0.00012 0.00028 2.46598 D84 -1.66804 0.00004 0.00006 0.00004 0.00011 -1.66793 D85 -2.01821 -0.00012 0.00007 -0.00001 0.00006 -2.01815 D86 0.39633 0.00020 0.00010 0.00002 0.00012 0.39645 D87 0.05454 0.00006 0.00011 -0.00001 0.00011 0.05464 D88 -1.62973 0.00015 0.00044 0.00025 0.00070 -1.62903 D89 1.23978 -0.00034 0.00028 0.00010 0.00037 1.24016 D90 2.27556 0.00059 -0.00005 -0.00005 -0.00010 2.27546 D91 1.93377 0.00045 -0.00004 -0.00008 -0.00011 1.93365 D92 0.24950 0.00053 0.00029 0.00019 0.00047 0.24997 D93 3.11901 0.00004 0.00012 0.00003 0.00015 3.11917 D94 -1.33215 -0.00039 -0.00041 -0.00001 -0.00042 -1.33257 D95 -1.67394 -0.00053 -0.00040 -0.00003 -0.00043 -1.67437 D96 2.92497 -0.00044 -0.00007 0.00023 0.00016 2.92513 D97 -0.48870 -0.00093 -0.00024 0.00007 -0.00016 -0.48886 D98 -0.39599 -0.00019 -0.00018 -0.00006 -0.00024 -0.39623 D99 1.33265 0.00038 0.00030 -0.00007 0.00023 1.33287 D100 -2.27607 -0.00058 0.00022 0.00016 0.00038 -2.27569 D101 -0.05415 -0.00005 -0.00020 -0.00005 -0.00025 -0.05440 D102 1.67448 0.00053 0.00028 -0.00006 0.00022 1.67471 D103 -1.93423 -0.00043 0.00021 0.00017 0.00038 -1.93385 D104 -1.23954 0.00035 -0.00034 -0.00013 -0.00047 -1.24001 D105 0.48910 0.00093 0.00013 -0.00014 0.00000 0.48910 D106 -3.11962 -0.00003 0.00006 0.00009 0.00015 -3.11947 D107 1.62997 -0.00014 -0.00050 -0.00029 -0.00079 1.62919 D108 -2.92458 0.00044 -0.00002 -0.00030 -0.00032 -2.92489 D109 -0.25011 -0.00052 -0.00009 -0.00007 -0.00016 -0.25027 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-2.937987D-07 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 = 0.0006 ! ! R3 R(1,6) 1.3812 -DE/DX = 0.0007 ! ! R4 R(1,10) 2.7866 -DE/DX = -0.0012 ! ! R5 R(1,11) 2.8436 -DE/DX = -0.0005 ! ! R6 R(1,12) 2.9447 -DE/DX = -0.0006 ! ! R7 R(1,14) 2.7867 -DE/DX = -0.0012 ! ! R8 R(1,15) 2.844 -DE/DX = -0.0005 ! ! R9 R(3,4) 1.0743 -DE/DX = 0.0006 ! ! R10 R(3,5) 1.0729 -DE/DX = 0.0004 ! ! R11 R(3,12) 2.7871 -DE/DX = -0.0012 ! ! R12 R(3,14) 2.2 -DE/DX = -0.0023 ! ! R13 R(3,15) 2.5118 -DE/DX = -0.0012 ! ! R14 R(3,16) 2.5983 -DE/DX = -0.0014 ! ! R15 R(4,14) 2.598 -DE/DX = -0.0014 ! ! R16 R(5,12) 2.8451 -DE/DX = -0.0005 ! ! R17 R(5,14) 2.5125 -DE/DX = -0.0012 ! ! R18 R(6,7) 1.0729 -DE/DX = 0.0004 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0006 ! ! R20 R(6,9) 2.5977 -DE/DX = -0.0014 ! ! R21 R(6,10) 2.2 -DE/DX = -0.0023 ! ! R22 R(6,11) 2.5116 -DE/DX = -0.0012 ! ! R23 R(6,12) 2.787 -DE/DX = -0.0012 ! ! R24 R(7,10) 2.5123 -DE/DX = -0.0012 ! ! R25 R(7,12) 2.8447 -DE/DX = -0.0005 ! ! R26 R(8,10) 2.5975 -DE/DX = -0.0014 ! ! R27 R(9,10) 1.0743 -DE/DX = 0.0006 ! ! R28 R(10,11) 1.0729 -DE/DX = 0.0004 ! ! R29 R(10,12) 1.3812 -DE/DX = 0.0007 ! ! R30 R(12,13) 1.076 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3814 -DE/DX = 0.0007 ! ! R32 R(14,15) 1.0729 -DE/DX = 0.0004 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0006 ! ! A1 A(2,1,3) 118.1048 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 118.1053 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.8277 -DE/DX = 0.0001 ! ! A4 A(2,1,11) 86.8943 -DE/DX = -0.0001 ! ! A5 A(2,1,12) 121.7608 -DE/DX = 0.0002 ! ! A6 A(2,1,14) 108.8328 -DE/DX = 0.0001 ! ! A7 A(2,1,15) 86.9019 -DE/DX = 0.0 ! ! A8 A(3,1,6) 121.9886 -DE/DX = -0.0002 ! ! A9 A(3,1,10) 97.4943 -DE/DX = -0.0001 ! ! A10 A(3,1,11) 108.3763 -DE/DX = -0.0001 ! ! A11 A(6,1,14) 97.4936 -DE/DX = -0.0001 ! ! A12 A(6,1,15) 108.375 -DE/DX = -0.0001 ! ! A13 A(10,1,14) 51.3813 -DE/DX = 0.0004 ! ! A14 A(10,1,15) 57.4014 -DE/DX = 0.0004 ! ! A15 A(11,1,12) 43.11 -DE/DX = 0.0002 ! ! A16 A(11,1,14) 57.4062 -DE/DX = 0.0004 ! ! A17 A(11,1,15) 53.2958 -DE/DX = 0.0003 ! ! A18 A(12,1,15) 43.107 -DE/DX = 0.0002 ! ! A19 A(1,3,4) 120.0161 -DE/DX = -0.0002 ! ! A20 A(1,3,5) 119.7731 -DE/DX = 0.0 ! ! A21 A(1,3,16) 123.7046 -DE/DX = 0.0005 ! ! A22 A(4,3,5) 115.0027 -DE/DX = -0.0001 ! ! A23 A(4,3,12) 128.4213 -DE/DX = 0.0005 ! ! A24 A(4,3,15) 85.033 -DE/DX = 0.0001 ! ! A25 A(4,3,16) 86.6265 -DE/DX = 0.0001 ! ! A26 A(5,3,15) 118.9096 -DE/DX = 0.0006 ! ! A27 A(5,3,16) 80.7051 -DE/DX = 0.0002 ! ! A28 A(12,3,15) 47.0175 -DE/DX = 0.0004 ! ! A29 A(12,3,16) 46.4875 -DE/DX = 0.0004 ! ! A30 A(15,3,16) 41.4661 -DE/DX = 0.0004 ! ! A31 A(1,6,7) 119.7816 -DE/DX = -0.0001 ! ! A32 A(1,6,8) 120.0257 -DE/DX = -0.0002 ! ! A33 A(1,6,9) 123.7092 -DE/DX = 0.0004 ! ! A34 A(7,6,8) 115.0062 -DE/DX = -0.0001 ! ! A35 A(7,6,9) 80.693 -DE/DX = 0.0003 ! ! A36 A(7,6,11) 118.9002 -DE/DX = 0.0006 ! ! A37 A(8,6,9) 86.5867 -DE/DX = 0.0001 ! ! A38 A(8,6,11) 85.0051 -DE/DX = 0.0001 ! ! A39 A(8,6,12) 128.3878 -DE/DX = 0.0005 ! ! A40 A(9,6,11) 41.4738 -DE/DX = 0.0004 ! ! A41 A(9,6,12) 46.4923 -DE/DX = 0.0004 ! ! A42 A(11,6,12) 47.0199 -DE/DX = 0.0004 ! ! A43 A(1,10,7) 47.0182 -DE/DX = 0.0004 ! ! A44 A(1,10,8) 46.4974 -DE/DX = 0.0004 ! ! A45 A(1,10,9) 128.4091 -DE/DX = 0.0005 ! ! A46 A(7,10,8) 41.472 -DE/DX = 0.0004 ! ! A47 A(7,10,9) 85.0282 -DE/DX = 0.0001 ! ! A48 A(7,10,11) 118.8481 -DE/DX = 0.0006 ! ! A49 A(8,10,9) 86.5988 -DE/DX = 0.0001 ! ! A50 A(8,10,11) 80.6464 -DE/DX = 0.0003 ! ! A51 A(8,10,12) 123.7329 -DE/DX = 0.0004 ! ! A52 A(9,10,11) 115.0012 -DE/DX = -0.0001 ! ! A53 A(9,10,12) 120.0281 -DE/DX = -0.0002 ! ! A54 A(11,10,12) 119.7867 -DE/DX = -0.0001 ! ! A55 A(1,12,5) 43.0985 -DE/DX = 0.0003 ! ! A56 A(1,12,7) 43.1008 -DE/DX = 0.0002 ! ! A57 A(1,12,13) 121.7975 -DE/DX = 0.0002 ! ! A58 A(3,12,6) 51.3733 -DE/DX = 0.0004 ! ! A59 A(3,12,7) 57.3871 -DE/DX = 0.0004 ! ! A60 A(3,12,10) 97.4758 -DE/DX = -0.0001 ! ! A61 A(3,12,13) 108.861 -DE/DX = 0.0001 ! ! A62 A(5,12,6) 57.3829 -DE/DX = 0.0004 ! ! A63 A(5,12,7) 53.2693 -DE/DX = 0.0003 ! ! A64 A(5,12,10) 108.3426 -DE/DX = -0.0001 ! ! A65 A(5,12,13) 86.9367 -DE/DX = -0.0001 ! ! A66 A(6,12,13) 108.8546 -DE/DX = 0.0001 ! ! A67 A(6,12,14) 97.4778 -DE/DX = -0.0001 ! ! A68 A(7,12,13) 86.9283 -DE/DX = -0.0001 ! ! A69 A(7,12,14) 108.3445 -DE/DX = -0.0001 ! ! A70 A(10,12,13) 118.1035 -DE/DX = 0.0 ! ! A71 A(10,12,14) 121.9881 -DE/DX = -0.0002 ! ! A72 A(13,12,14) 118.1053 -DE/DX = 0.0 ! ! A73 A(1,14,4) 46.4927 -DE/DX = 0.0004 ! ! A74 A(1,14,5) 47.016 -DE/DX = 0.0004 ! ! A75 A(1,14,16) 128.4454 -DE/DX = 0.0005 ! ! A76 A(4,14,5) 41.4654 -DE/DX = 0.0004 ! ! A77 A(4,14,12) 123.7272 -DE/DX = 0.0004 ! ! A78 A(4,14,15) 80.6608 -DE/DX = 0.0003 ! ! A79 A(4,14,16) 86.6414 -DE/DX = 0.0001 ! ! A80 A(5,14,15) 118.861 -DE/DX = 0.0006 ! ! A81 A(5,14,16) 85.0588 -DE/DX = 0.0001 ! ! A82 A(12,14,15) 119.7771 -DE/DX = -0.0001 ! ! A83 A(12,14,16) 120.0187 -DE/DX = -0.0002 ! ! A84 A(15,14,16) 114.9969 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) -14.3271 -DE/DX = -0.0005 ! ! D2 D(2,1,3,5) -167.5625 -DE/DX = 0.0004 ! ! D3 D(2,1,3,16) 93.3513 -DE/DX = -0.0002 ! ! D4 D(6,1,3,4) -178.7456 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 28.019 -DE/DX = 0.0009 ! ! D6 D(6,1,3,16) -71.0673 -DE/DX = 0.0003 ! ! D7 D(10,1,3,4) -130.3844 -DE/DX = -0.0006 ! ! D8 D(10,1,3,5) 76.3801 -DE/DX = 0.0004 ! ! D9 D(10,1,3,16) -22.7061 -DE/DX = -0.0002 ! ! D10 D(11,1,3,4) -110.7975 -DE/DX = -0.0004 ! ! D11 D(11,1,3,5) 95.967 -DE/DX = 0.0005 ! ! D12 D(11,1,3,16) -3.1192 -DE/DX = -0.0001 ! ! D13 D(2,1,6,7) 167.5826 -DE/DX = -0.0004 ! ! D14 D(2,1,6,8) 14.2942 -DE/DX = 0.0005 ! ! D15 D(2,1,6,9) -93.3383 -DE/DX = 0.0001 ! ! D16 D(3,1,6,7) -27.9989 -DE/DX = -0.0009 ! ! D17 D(3,1,6,8) 178.7127 -DE/DX = 0.0 ! ! D18 D(3,1,6,9) 71.0802 -DE/DX = -0.0003 ! ! D19 D(14,1,6,7) -76.3541 -DE/DX = -0.0004 ! ! D20 D(14,1,6,8) 130.3576 -DE/DX = 0.0006 ! ! D21 D(14,1,6,9) 22.725 -DE/DX = 0.0002 ! ! D22 D(15,1,6,7) -95.9384 -DE/DX = -0.0005 ! ! D23 D(15,1,6,8) 110.7733 -DE/DX = 0.0004 ! ! D24 D(15,1,6,9) 3.1407 -DE/DX = 0.0001 ! ! D25 D(2,1,10,7) 141.2863 -DE/DX = 0.0 ! ! D26 D(2,1,10,8) 83.1292 -DE/DX = -0.0001 ! ! D27 D(2,1,10,9) 114.1663 -DE/DX = 0.0 ! ! D28 D(3,1,10,7) -95.5618 -DE/DX = 0.0 ! ! D29 D(3,1,10,8) -153.7189 -DE/DX = -0.0001 ! ! D30 D(3,1,10,9) -122.6818 -DE/DX = 0.0 ! ! D31 D(14,1,10,7) -119.2662 -DE/DX = 0.0001 ! ! D32 D(14,1,10,8) -177.4234 -DE/DX = 0.0 ! ! D33 D(14,1,10,9) -146.3862 -DE/DX = 0.0001 ! ! D34 D(15,1,10,7) -145.3218 -DE/DX = 0.0001 ! ! D35 D(15,1,10,8) 156.5211 -DE/DX = 0.0 ! ! D36 D(15,1,10,9) -172.4418 -DE/DX = 0.0001 ! ! D37 D(2,1,12,5) -138.9978 -DE/DX = 0.0 ! ! D38 D(2,1,12,7) 138.9945 -DE/DX = 0.0 ! ! D39 D(2,1,12,13) 179.9898 -DE/DX = 0.0 ! ! D40 D(11,1,12,5) 179.9902 -DE/DX = 0.0 ! ! D41 D(11,1,12,7) 97.9825 -DE/DX = 0.0 ! ! D42 D(11,1,12,13) 138.9779 -DE/DX = 0.0 ! ! D43 D(15,1,12,5) -97.9725 -DE/DX = 0.0001 ! ! D44 D(15,1,12,7) -179.9802 -DE/DX = 0.0 ! ! D45 D(15,1,12,13) -138.9849 -DE/DX = 0.0 ! ! D46 D(2,1,14,4) -83.1309 -DE/DX = 0.0001 ! ! D47 D(2,1,14,5) -141.282 -DE/DX = 0.0 ! ! D48 D(2,1,14,16) -114.1836 -DE/DX = 0.0 ! ! D49 D(6,1,14,4) 153.7151 -DE/DX = 0.0001 ! ! D50 D(6,1,14,5) 95.564 -DE/DX = 0.0 ! ! D51 D(6,1,14,16) 122.6624 -DE/DX = 0.0 ! ! D52 D(10,1,14,4) 177.4323 -DE/DX = 0.0 ! ! D53 D(10,1,14,5) 119.2812 -DE/DX = -0.0001 ! ! D54 D(10,1,14,16) 146.3795 -DE/DX = -0.0001 ! ! D55 D(11,1,14,4) -156.5115 -DE/DX = 0.0001 ! ! D56 D(11,1,14,5) 145.3374 -DE/DX = -0.0001 ! ! D57 D(11,1,14,16) 172.4358 -DE/DX = -0.0001 ! ! D58 D(4,3,12,6) 146.3716 -DE/DX = -0.0001 ! ! D59 D(4,3,12,7) 172.4275 -DE/DX = -0.0001 ! ! D60 D(4,3,12,10) 122.6665 -DE/DX = 0.0 ! ! D61 D(4,3,12,13) -114.1796 -DE/DX = 0.0 ! ! D62 D(15,3,12,6) 119.2798 -DE/DX = -0.0001 ! ! D63 D(15,3,12,7) 145.3358 -DE/DX = -0.0001 ! ! D64 D(15,3,12,10) 95.5748 -DE/DX = 0.0 ! ! D65 D(15,3,12,13) -141.2713 -DE/DX = 0.0 ! ! D66 D(16,3,12,6) 177.4338 -DE/DX = 0.0 ! ! D67 D(16,3,12,7) -156.5102 -DE/DX = 0.0001 ! ! D68 D(16,3,12,10) 153.7288 -DE/DX = 0.0001 ! ! D69 D(16,3,12,13) -83.1174 -DE/DX = 0.0001 ! ! D70 D(14,3,15,1) -115.6187 -DE/DX = -0.0001 ! ! D71 D(3,5,12,14) -54.2735 -DE/DX = 0.0004 ! ! D72 D(10,6,11,1) 115.6283 -DE/DX = 0.0001 ! ! D73 D(8,6,12,3) -146.3783 -DE/DX = 0.0001 ! ! D74 D(8,6,12,5) -172.4338 -DE/DX = 0.0001 ! ! D75 D(8,6,12,13) 114.1596 -DE/DX = 0.0 ! ! D76 D(8,6,12,14) -122.6859 -DE/DX = 0.0 ! ! D77 D(9,6,12,3) -177.4254 -DE/DX = 0.0 ! ! D78 D(9,6,12,5) 156.5191 -DE/DX = 0.0 ! ! D79 D(9,6,12,13) 83.1125 -DE/DX = -0.0001 ! ! D80 D(9,6,12,14) -153.733 -DE/DX = -0.0001 ! ! D81 D(11,6,12,3) -119.2639 -DE/DX = 0.0001 ! ! D82 D(11,6,12,5) -145.3194 -DE/DX = 0.0001 ! ! D83 D(11,6,12,13) 141.274 -DE/DX = 0.0 ! ! D84 D(11,6,12,14) -95.5715 -DE/DX = 0.0 ! ! D85 D(6,7,10,12) -115.6352 -DE/DX = -0.0001 ! ! D86 D(8,10,12,3) 22.7082 -DE/DX = 0.0002 ! ! D87 D(8,10,12,5) 3.1248 -DE/DX = 0.0001 ! ! D88 D(8,10,12,13) -93.3766 -DE/DX = 0.0001 ! ! D89 D(8,10,12,14) 71.0344 -DE/DX = -0.0003 ! ! D90 D(9,10,12,3) 130.38 -DE/DX = 0.0006 ! ! D91 D(9,10,12,5) 110.7966 -DE/DX = 0.0004 ! ! D92 D(9,10,12,13) 14.2952 -DE/DX = 0.0005 ! ! D93 D(9,10,12,14) 178.7062 -DE/DX = 0.0 ! ! D94 D(11,10,12,3) -76.3266 -DE/DX = -0.0004 ! ! D95 D(11,10,12,5) -95.9099 -DE/DX = -0.0005 ! ! D96 D(11,10,12,13) 167.5886 -DE/DX = -0.0004 ! ! D97 D(11,10,12,14) -28.0004 -DE/DX = -0.0009 ! ! D98 D(6,12,14,4) -22.6886 -DE/DX = -0.0002 ! ! D99 D(6,12,14,15) 76.355 -DE/DX = 0.0004 ! ! D100 D(6,12,14,16) -130.4093 -DE/DX = -0.0006 ! ! D101 D(7,12,14,4) -3.1027 -DE/DX = 0.0 ! ! D102 D(7,12,14,15) 95.9409 -DE/DX = 0.0005 ! ! D103 D(7,12,14,16) -110.8233 -DE/DX = -0.0004 ! ! D104 D(10,12,14,4) -71.0203 -DE/DX = 0.0004 ! ! D105 D(10,12,14,15) 28.0233 -DE/DX = 0.0009 ! ! D106 D(10,12,14,16) -178.7409 -DE/DX = 0.0 ! ! D107 D(13,12,14,4) 93.3905 -DE/DX = -0.0001 ! ! D108 D(13,12,14,15) -167.5659 -DE/DX = 0.0004 ! ! D109 D(13,12,14,16) -14.3301 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001749 0.235233 0.021373 2 1 0 -0.004972 0.353562 1.090834 3 6 0 1.210726 0.026075 -0.606537 4 1 0 2.128074 0.211491 -0.079147 5 1 0 1.277995 0.103631 -1.674508 6 6 0 -1.205009 -0.014149 -0.609325 7 1 0 -1.272388 0.060811 -1.677467 8 1 0 -2.129333 0.140030 -0.084074 9 1 0 -2.085884 -2.398981 -1.143108 10 6 0 -1.168354 -2.213839 -0.615958 11 1 0 -1.235667 -2.290234 0.452083 12 6 0 0.043953 -2.423467 -1.243823 13 1 0 0.047025 -2.542482 -2.313203 14 6 0 1.247402 -2.173588 -0.613407 15 1 0 1.314930 -2.248142 0.454759 16 1 0 2.171607 -2.328642 -1.138614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381344 2.113347 0.000000 4 H 2.132325 2.436991 1.074265 0.000000 5 H 2.128632 3.058690 1.072895 1.810924 0.000000 6 C 1.381234 2.113253 2.416072 3.382520 2.704403 7 H 2.128616 3.058682 2.704432 3.760382 2.550745 8 H 2.132322 2.436988 3.382595 4.258009 3.760411 9 H 3.555097 4.110618 4.127522 5.069913 4.226244 10 C 2.786595 3.295169 3.267617 4.127569 3.532113 11 H 2.843598 2.985342 3.531402 4.225587 4.070808 12 C 2.944740 3.628347 2.787068 3.555704 2.845096 13 H 3.628818 4.469590 3.296118 4.111707 2.987496 14 C 2.786708 3.295355 2.199979 2.598002 2.512489 15 H 2.844049 2.985899 2.511826 2.645005 3.172693 16 H 3.555629 4.111223 2.598286 2.752570 2.646069 6 7 8 9 10 6 C 0.000000 7 H 1.072887 0.000000 8 H 1.074260 1.810948 0.000000 9 H 2.597746 2.645353 2.751367 0.000000 10 C 2.200005 2.512301 2.597515 1.074256 0.000000 11 H 2.511591 3.172340 2.644294 1.810892 1.072883 12 C 2.786989 2.844721 3.555237 2.132358 1.381248 13 H 3.295945 2.986996 4.111134 2.437010 2.113243 14 C 3.267646 3.531870 4.127392 3.382630 2.416093 15 H 3.531727 4.070856 4.225714 3.760514 2.704498 16 H 4.127779 4.226222 5.069959 4.258075 3.382557 11 12 13 14 15 11 H 0.000000 12 C 2.128680 0.000000 13 H 3.058715 1.075987 0.000000 14 C 2.704535 1.381360 2.113361 0.000000 15 H 2.550946 2.128686 3.058731 1.072891 0.000000 16 H 3.760494 2.132363 2.437055 1.074262 1.810860 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 1.440386 0.000024 -0.304565 2 1 0 1.805329 -0.000021 -1.316778 3 6 0 1.070328 1.208128 0.253695 4 1 0 1.358648 2.129038 -0.218367 5 1 0 0.895113 1.275486 1.310041 6 6 0 1.070465 -1.207943 0.253808 7 1 0 0.894910 -1.275258 1.310091 8 1 0 1.358332 -2.128971 -0.218289 9 1 0 -1.358194 -2.129155 0.218178 10 6 0 -1.070199 -1.208067 -0.253715 11 1 0 -0.893838 -1.275450 -1.309856 12 6 0 -1.440701 -0.000139 0.304393 13 1 0 -1.806289 -0.000256 1.316367 14 6 0 -1.070366 1.208025 -0.253591 15 1 0 -0.894413 1.275496 -1.309803 16 1 0 -1.359071 2.128920 0.218259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618684 3.6634531 2.3297073 ********************************************************************** 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 -- -11.17051 -11.16985 -11.16960 -11.16936 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08954 -1.03945 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74715 -0.65313 -0.63690 -0.60336 Alpha occ. eigenvalues -- -0.57888 -0.52959 -0.51244 -0.50429 -0.49623 Alpha occ. eigenvalues -- -0.47961 -0.30271 -0.30055 Alpha virt. eigenvalues -- 0.15805 0.16892 0.28174 0.28803 0.31314 Alpha virt. eigenvalues -- 0.31988 0.32731 0.32983 0.37696 0.38184 Alpha virt. eigenvalues -- 0.38746 0.38749 0.41746 0.53952 0.54002 Alpha virt. eigenvalues -- 0.58231 0.58638 0.87525 0.88094 0.88589 Alpha virt. eigenvalues -- 0.93202 0.98209 0.99656 1.06220 1.07156 Alpha virt. eigenvalues -- 1.07211 1.08354 1.11639 1.13276 1.18316 Alpha virt. eigenvalues -- 1.24287 1.30023 1.30349 1.31623 1.33881 Alpha virt. eigenvalues -- 1.34748 1.38114 1.40386 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46194 1.51033 1.60804 1.64802 1.65603 Alpha virt. eigenvalues -- 1.75861 1.86369 1.97220 2.23376 2.26221 Alpha virt. eigenvalues -- 2.66204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272940 0.405904 0.441176 -0.046146 -0.051652 0.441315 2 H 0.405904 0.464131 -0.040879 -0.002141 0.002193 -0.040891 3 C 0.441176 -0.040879 5.304022 0.389707 0.397119 -0.105968 4 H -0.046146 -0.002141 0.389707 0.471022 -0.023617 0.003065 5 H -0.051652 0.002193 0.397119 -0.023617 0.469635 0.000592 6 C 0.441315 -0.040891 -0.105968 0.003065 0.000592 5.304169 7 H -0.051643 0.002193 0.000591 -0.000016 0.001808 0.397131 8 H -0.046143 -0.002140 0.003064 -0.000058 -0.000016 0.389710 9 H 0.000515 -0.000007 0.000123 0.000000 -0.000005 -0.006558 10 C -0.036292 0.000131 -0.016840 0.000124 0.000322 0.096249 11 H -0.003766 0.000264 0.000323 -0.000005 0.000002 -0.011891 12 C -0.038416 0.000025 -0.036243 0.000513 -0.003747 -0.036247 13 H 0.000024 0.000003 0.000132 -0.000007 0.000262 0.000131 14 C -0.036283 0.000132 0.096501 -0.006568 -0.011857 -0.016838 15 H -0.003761 0.000264 -0.011889 -0.000245 0.000524 0.000322 16 H 0.000514 -0.000007 -0.006555 -0.000046 -0.000245 0.000123 7 8 9 10 11 12 1 C -0.051643 -0.046143 0.000515 -0.036292 -0.003766 -0.038416 2 H 0.002193 -0.002140 -0.000007 0.000131 0.000264 0.000025 3 C 0.000591 0.003064 0.000123 -0.016840 0.000323 -0.036243 4 H -0.000016 -0.000058 0.000000 0.000124 -0.000005 0.000513 5 H 0.001808 -0.000016 -0.000005 0.000322 0.000002 -0.003747 6 C 0.397131 0.389710 -0.006558 0.096249 -0.011891 -0.036247 7 H 0.469589 -0.023612 -0.000246 -0.011858 0.000524 -0.003751 8 H -0.023612 0.470984 -0.000047 -0.006569 -0.000246 0.000514 9 H -0.000246 -0.000047 0.470975 0.389711 -0.023619 -0.046132 10 C -0.011858 -0.006569 0.389711 5.304142 0.397134 0.441329 11 H 0.000524 -0.000246 -0.023619 0.397134 0.469619 -0.051636 12 C -0.003751 0.000514 -0.046132 0.441329 -0.051636 5.272809 13 H 0.000263 -0.000007 -0.002140 -0.040893 0.002193 0.405906 14 C 0.000322 0.000124 0.003063 -0.105951 0.000594 0.441188 15 H 0.000002 -0.000005 -0.000016 0.000594 0.001807 -0.051647 16 H -0.000005 0.000000 -0.000058 0.003064 -0.000016 -0.046135 13 14 15 16 1 C 0.000024 -0.036283 -0.003761 0.000514 2 H 0.000003 0.000132 0.000264 -0.000007 3 C 0.000132 0.096501 -0.011889 -0.006555 4 H -0.000007 -0.006568 -0.000245 -0.000046 5 H 0.000262 -0.011857 0.000524 -0.000245 6 C 0.000131 -0.016838 0.000322 0.000123 7 H 0.000263 0.000322 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 H -0.002140 0.003063 -0.000016 -0.000058 10 C -0.040893 -0.105951 0.000594 0.003064 11 H 0.002193 0.000594 0.001807 -0.000016 12 C 0.405906 0.441188 -0.051647 -0.046135 13 H 0.464128 -0.040877 0.002193 -0.002141 14 C -0.040877 5.303989 0.397122 0.389707 15 H 0.002193 0.397122 0.469668 -0.023626 16 H -0.002141 0.389707 -0.023626 0.471015 Mulliken atomic charges: 1 1 C -0.248286 2 H 0.210823 3 C -0.414384 4 H 0.214420 5 H 0.218682 6 C -0.414416 7 H 0.218708 8 H 0.214450 9 H 0.214443 10 C -0.414398 11 H 0.218720 12 C -0.248330 13 H 0.210828 14 C -0.414367 15 H 0.218694 16 H 0.214411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037462 3 C 0.018719 6 C 0.018742 10 C 0.018765 12 C -0.037501 14 C 0.018739 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.7092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0007 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9630 YY= -35.6234 ZZ= -36.6126 XY= -0.0006 XZ= -1.9142 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2300 YY= 3.1096 ZZ= 2.1204 XY= -0.0006 XZ= -1.9142 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0036 YYY= -0.0061 ZZZ= 0.0007 XYY= 0.0000 XXY= 0.0071 XXZ= 0.0071 XZZ= 0.0046 YZZ= -0.0008 YYZ= -0.0012 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8924 YYYY= -307.8163 ZZZZ= -87.0639 XXXY= -0.0045 XXXZ= -13.6405 YYYX= -0.0017 YYYZ= -0.0010 ZZZX= -2.6036 ZZZY= -0.0003 XXYY= -116.4245 XXZZ= -78.7524 YYZZ= -68.7533 XXYZ= -0.0006 YYXZ= -4.1366 ZZXY= -0.0002 N-N= 2.277156735056D+02 E-N=-9.937045929625D+02 KE= 2.311159886093D+02 1|1|UNPC-CHWS-LAP03|FOpt|RHF|3-21G|C6H10|MR308|11-Feb-2011|0||# opt=mo dredundant freq hf/3-21g geom=connectivity||chair_ts_guess_opt_frozen1 _mr308||0,1|C,-0.0017486464,0.2352326028,0.0213729658|H,-0.0049719567, 0.3535616428,1.090833657|C,1.21072605,0.0260746616,-0.6065366928|H,2.1 280737395,0.2114906279,-0.0791470717|H,1.2779950357,0.1036311756,-1.67 45081854|C,-1.2050089881,-0.0141493842,-0.6093249054|H,-1.2723883361,0 .0608109767,-1.6774667289|H,-2.1293329823,0.1400304298,-0.0840737963|H ,-2.0858841662,-2.3989809063,-1.1431077008|C,-1.1683537675,-2.21383895 02,-0.6159578861|H,-1.2356672873,-2.2902341639,0.4520830229|C,0.043953 2064,-2.4234668968,-1.2438234327|H,0.0470251356,-2.5424818534,-2.31320 32691|C,1.2474021485,-2.173588237,-0.6134065843|H,1.3149302091,-2.2481 422513,0.4547590467|H,2.1716074458,-2.3286420241,-1.138613979||Version =IA32W-G09RevB.01|State=1-A|HF=-231.6151852|RMSD=2.215e-009|RMSF=3.261 e-003|Dipole=-0.000268,0.0002223,0.0000797|Quadrupole=2.3100951,-4.234 8637,1.9247686,0.108929,0.000021,0.0264169|PG=C01 [X(C6H10)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 16:36:57 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------------- chair_ts_guess_opt_frozen1_mr308 -------------------------------- Redundant internal coordinates taken from checkpoint file: Z:\Module 3\Chair_TS_Guess_opt_frozen1_mr308.chk Charge = 0 Multiplicity = 1 C,0,-0.0017486464,0.2352326028,0.0213729658 H,0,-0.0049719567,0.3535616428,1.090833657 C,0,1.21072605,0.0260746616,-0.6065366928 H,0,2.1280737395,0.2114906279,-0.0791470717 H,0,1.2779950357,0.1036311756,-1.6745081854 C,0,-1.2050089881,-0.0141493842,-0.6093249054 H,0,-1.2723883361,0.0608109767,-1.6774667289 H,0,-2.1293329823,0.1400304298,-0.0840737963 H,0,-2.0858841662,-2.3989809063,-1.1431077008 C,0,-1.1683537675,-2.2138389502,-0.6159578861 H,0,-1.2356672873,-2.2902341639,0.4520830229 C,0,0.0439532064,-2.4234668968,-1.2438234327 H,0,0.0470251356,-2.5424818534,-2.3132032691 C,0,1.2474021485,-2.173588237,-0.6134065843 H,0,1.3149302091,-2.2481422513,0.4547590467 H,0,2.1716074458,-2.3286420241,-1.138613979 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3813 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3812 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.7866 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.8436 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.9447 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.7867 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.844 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0729 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.7871 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(3,15) 2.5118 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5983 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.598 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.8451 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.5125 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0729 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.5977 calculate D2E/DX2 analytically ! ! R21 R(6,10) 2.2 frozen, calculate D2E/DX2 analyt! ! R22 R(6,11) 2.5116 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.787 calculate D2E/DX2 analytically ! ! R24 R(7,10) 2.5123 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.8447 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.5975 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(10,11) 1.0729 calculate D2E/DX2 analytically ! ! R29 R(10,12) 1.3812 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3814 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0729 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1048 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1053 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 108.8277 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 86.8943 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 121.7608 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 108.8328 calculate D2E/DX2 analytically ! ! A7 A(2,1,15) 86.9019 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 121.9886 calculate D2E/DX2 analytically ! ! A9 A(3,1,10) 97.4943 calculate D2E/DX2 analytically ! ! A10 A(3,1,11) 108.3763 calculate D2E/DX2 analytically ! ! A11 A(6,1,14) 97.4936 calculate D2E/DX2 analytically ! ! A12 A(6,1,15) 108.375 calculate D2E/DX2 analytically ! ! A13 A(10,1,14) 51.3813 calculate D2E/DX2 analytically ! ! A14 A(10,1,15) 57.4014 calculate D2E/DX2 analytically ! ! A15 A(11,1,12) 43.11 calculate D2E/DX2 analytically ! ! A16 A(11,1,14) 57.4062 calculate D2E/DX2 analytically ! ! A17 A(11,1,15) 53.2958 calculate D2E/DX2 analytically ! ! A18 A(12,1,15) 43.107 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 120.0161 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 119.7731 calculate D2E/DX2 analytically ! ! A21 A(1,3,16) 123.7046 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 115.0027 calculate D2E/DX2 analytically ! ! A23 A(4,3,12) 128.4213 calculate D2E/DX2 analytically ! ! A24 A(4,3,15) 85.033 calculate D2E/DX2 analytically ! ! A25 A(4,3,16) 86.6265 calculate D2E/DX2 analytically ! ! A26 A(5,3,15) 118.9096 calculate D2E/DX2 analytically ! ! A27 A(5,3,16) 80.7051 calculate D2E/DX2 analytically ! ! A28 A(12,3,15) 47.0175 calculate D2E/DX2 analytically ! ! A29 A(12,3,16) 46.4875 calculate D2E/DX2 analytically ! ! A30 A(15,3,16) 41.4661 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 119.7816 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 120.0257 calculate D2E/DX2 analytically ! ! A33 A(1,6,9) 123.7092 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 115.0062 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 80.693 calculate D2E/DX2 analytically ! ! A36 A(7,6,11) 118.9002 calculate D2E/DX2 analytically ! ! A37 A(8,6,9) 86.5867 calculate D2E/DX2 analytically ! ! A38 A(8,6,11) 85.0051 calculate D2E/DX2 analytically ! ! A39 A(8,6,12) 128.3878 calculate D2E/DX2 analytically ! ! A40 A(9,6,11) 41.4738 calculate D2E/DX2 analytically ! ! A41 A(9,6,12) 46.4923 calculate D2E/DX2 analytically ! ! A42 A(11,6,12) 47.0199 calculate D2E/DX2 analytically ! ! A43 A(1,10,7) 47.0182 calculate D2E/DX2 analytically ! ! A44 A(1,10,8) 46.4974 calculate D2E/DX2 analytically ! ! A45 A(1,10,9) 128.4091 calculate D2E/DX2 analytically ! ! A46 A(7,10,8) 41.472 calculate D2E/DX2 analytically ! ! A47 A(7,10,9) 85.0282 calculate D2E/DX2 analytically ! ! A48 A(7,10,11) 118.8481 calculate D2E/DX2 analytically ! ! A49 A(8,10,9) 86.5988 calculate D2E/DX2 analytically ! ! A50 A(8,10,11) 80.6464 calculate D2E/DX2 analytically ! ! A51 A(8,10,12) 123.7329 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 115.0012 calculate D2E/DX2 analytically ! ! A53 A(9,10,12) 120.0281 calculate D2E/DX2 analytically ! ! A54 A(11,10,12) 119.7867 calculate D2E/DX2 analytically ! ! A55 A(1,12,5) 43.0985 calculate D2E/DX2 analytically ! ! A56 A(1,12,7) 43.1008 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 121.7975 calculate D2E/DX2 analytically ! ! A58 A(3,12,6) 51.3733 calculate D2E/DX2 analytically ! ! A59 A(3,12,7) 57.3871 calculate D2E/DX2 analytically ! ! A60 A(3,12,10) 97.4758 calculate D2E/DX2 analytically ! ! A61 A(3,12,13) 108.861 calculate D2E/DX2 analytically ! ! A62 A(5,12,6) 57.3829 calculate D2E/DX2 analytically ! ! A63 A(5,12,7) 53.2693 calculate D2E/DX2 analytically ! ! A64 A(5,12,10) 108.3426 calculate D2E/DX2 analytically ! ! A65 A(5,12,13) 86.9367 calculate D2E/DX2 analytically ! ! A66 A(6,12,13) 108.8546 calculate D2E/DX2 analytically ! ! A67 A(6,12,14) 97.4778 calculate D2E/DX2 analytically ! ! A68 A(7,12,13) 86.9283 calculate D2E/DX2 analytically ! ! A69 A(7,12,14) 108.3445 calculate D2E/DX2 analytically ! ! A70 A(10,12,13) 118.1035 calculate D2E/DX2 analytically ! ! A71 A(10,12,14) 121.9881 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 118.1053 calculate D2E/DX2 analytically ! ! A73 A(1,14,4) 46.4927 calculate D2E/DX2 analytically ! ! A74 A(1,14,5) 47.016 calculate D2E/DX2 analytically ! ! A75 A(1,14,16) 128.4454 calculate D2E/DX2 analytically ! ! A76 A(4,14,5) 41.4654 calculate D2E/DX2 analytically ! ! A77 A(4,14,12) 123.7272 calculate D2E/DX2 analytically ! ! A78 A(4,14,15) 80.6608 calculate D2E/DX2 analytically ! ! A79 A(4,14,16) 86.6414 calculate D2E/DX2 analytically ! ! A80 A(5,14,15) 118.861 calculate D2E/DX2 analytically ! ! A81 A(5,14,16) 85.0588 calculate D2E/DX2 analytically ! ! A82 A(12,14,15) 119.7771 calculate D2E/DX2 analytically ! ! A83 A(12,14,16) 120.0187 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 114.9969 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -14.3271 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -167.5625 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) 93.3513 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -178.7456 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 28.019 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) -71.0673 calculate D2E/DX2 analytically ! ! D7 D(10,1,3,4) -130.3844 calculate D2E/DX2 analytically ! ! D8 D(10,1,3,5) 76.3801 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,16) -22.7061 calculate D2E/DX2 analytically ! ! D10 D(11,1,3,4) -110.7975 calculate D2E/DX2 analytically ! ! D11 D(11,1,3,5) 95.967 calculate D2E/DX2 analytically ! ! D12 D(11,1,3,16) -3.1192 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 167.5826 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 14.2942 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,9) -93.3383 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -27.9989 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 178.7127 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,9) 71.0802 calculate D2E/DX2 analytically ! ! D19 D(14,1,6,7) -76.3541 calculate D2E/DX2 analytically ! ! D20 D(14,1,6,8) 130.3576 calculate D2E/DX2 analytically ! ! D21 D(14,1,6,9) 22.725 calculate D2E/DX2 analytically ! ! D22 D(15,1,6,7) -95.9384 calculate D2E/DX2 analytically ! ! D23 D(15,1,6,8) 110.7733 calculate D2E/DX2 analytically ! ! D24 D(15,1,6,9) 3.1407 calculate D2E/DX2 analytically ! ! D25 D(2,1,10,7) 141.2863 calculate D2E/DX2 analytically ! ! D26 D(2,1,10,8) 83.1292 calculate D2E/DX2 analytically ! ! D27 D(2,1,10,9) 114.1663 calculate D2E/DX2 analytically ! ! D28 D(3,1,10,7) -95.5618 calculate D2E/DX2 analytically ! ! D29 D(3,1,10,8) -153.7189 calculate D2E/DX2 analytically ! ! D30 D(3,1,10,9) -122.6818 calculate D2E/DX2 analytically ! ! D31 D(14,1,10,7) -119.2662 calculate D2E/DX2 analytically ! ! D32 D(14,1,10,8) -177.4234 calculate D2E/DX2 analytically ! ! D33 D(14,1,10,9) -146.3862 calculate D2E/DX2 analytically ! ! D34 D(15,1,10,7) -145.3218 calculate D2E/DX2 analytically ! ! D35 D(15,1,10,8) 156.5211 calculate D2E/DX2 analytically ! ! D36 D(15,1,10,9) -172.4418 calculate D2E/DX2 analytically ! ! D37 D(2,1,12,5) -138.9978 calculate D2E/DX2 analytically ! ! D38 D(2,1,12,7) 138.9945 calculate D2E/DX2 analytically ! ! D39 D(2,1,12,13) 179.9898 calculate D2E/DX2 analytically ! ! D40 D(11,1,12,5) 179.9902 calculate D2E/DX2 analytically ! ! D41 D(11,1,12,7) 97.9825 calculate D2E/DX2 analytically ! ! D42 D(11,1,12,13) 138.9779 calculate D2E/DX2 analytically ! ! D43 D(15,1,12,5) -97.9725 calculate D2E/DX2 analytically ! ! D44 D(15,1,12,7) -179.9802 calculate D2E/DX2 analytically ! ! D45 D(15,1,12,13) -138.9849 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,4) -83.1309 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,5) -141.282 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,16) -114.1836 calculate D2E/DX2 analytically ! ! D49 D(6,1,14,4) 153.7151 calculate D2E/DX2 analytically ! ! D50 D(6,1,14,5) 95.564 calculate D2E/DX2 analytically ! ! D51 D(6,1,14,16) 122.6624 calculate D2E/DX2 analytically ! ! D52 D(10,1,14,4) 177.4323 calculate D2E/DX2 analytically ! ! D53 D(10,1,14,5) 119.2812 calculate D2E/DX2 analytically ! ! D54 D(10,1,14,16) 146.3795 calculate D2E/DX2 analytically ! ! D55 D(11,1,14,4) -156.5115 calculate D2E/DX2 analytically ! ! D56 D(11,1,14,5) 145.3374 calculate D2E/DX2 analytically ! ! D57 D(11,1,14,16) 172.4358 calculate D2E/DX2 analytically ! ! D58 D(4,3,12,6) 146.3716 calculate D2E/DX2 analytically ! ! D59 D(4,3,12,7) 172.4275 calculate D2E/DX2 analytically ! ! D60 D(4,3,12,10) 122.6665 calculate D2E/DX2 analytically ! ! D61 D(4,3,12,13) -114.1796 calculate D2E/DX2 analytically ! ! D62 D(15,3,12,6) 119.2798 calculate D2E/DX2 analytically ! ! D63 D(15,3,12,7) 145.3358 calculate D2E/DX2 analytically ! ! D64 D(15,3,12,10) 95.5748 calculate D2E/DX2 analytically ! ! D65 D(15,3,12,13) -141.2713 calculate D2E/DX2 analytically ! ! D66 D(16,3,12,6) 177.4338 calculate D2E/DX2 analytically ! ! D67 D(16,3,12,7) -156.5102 calculate D2E/DX2 analytically ! ! D68 D(16,3,12,10) 153.7288 calculate D2E/DX2 analytically ! ! D69 D(16,3,12,13) -83.1174 calculate D2E/DX2 analytically ! ! D70 D(14,3,15,1) -115.6187 calculate D2E/DX2 analytically ! ! D71 D(3,5,12,14) -54.2735 calculate D2E/DX2 analytically ! ! D72 D(10,6,11,1) 115.6283 calculate D2E/DX2 analytically ! ! D73 D(8,6,12,3) -146.3783 calculate D2E/DX2 analytically ! ! D74 D(8,6,12,5) -172.4338 calculate D2E/DX2 analytically ! ! D75 D(8,6,12,13) 114.1596 calculate D2E/DX2 analytically ! ! D76 D(8,6,12,14) -122.6859 calculate D2E/DX2 analytically ! ! D77 D(9,6,12,3) -177.4254 calculate D2E/DX2 analytically ! ! D78 D(9,6,12,5) 156.5191 calculate D2E/DX2 analytically ! ! D79 D(9,6,12,13) 83.1125 calculate D2E/DX2 analytically ! ! D80 D(9,6,12,14) -153.733 calculate D2E/DX2 analytically ! ! D81 D(11,6,12,3) -119.2639 calculate D2E/DX2 analytically ! ! D82 D(11,6,12,5) -145.3194 calculate D2E/DX2 analytically ! ! D83 D(11,6,12,13) 141.274 calculate D2E/DX2 analytically ! ! D84 D(11,6,12,14) -95.5715 calculate D2E/DX2 analytically ! ! D85 D(6,7,10,12) -115.6352 calculate D2E/DX2 analytically ! ! D86 D(8,10,12,3) 22.7082 calculate D2E/DX2 analytically ! ! D87 D(8,10,12,5) 3.1248 calculate D2E/DX2 analytically ! ! D88 D(8,10,12,13) -93.3766 calculate D2E/DX2 analytically ! ! D89 D(8,10,12,14) 71.0344 calculate D2E/DX2 analytically ! ! D90 D(9,10,12,3) 130.38 calculate D2E/DX2 analytically ! ! D91 D(9,10,12,5) 110.7966 calculate D2E/DX2 analytically ! ! D92 D(9,10,12,13) 14.2952 calculate D2E/DX2 analytically ! ! D93 D(9,10,12,14) 178.7062 calculate D2E/DX2 analytically ! ! D94 D(11,10,12,3) -76.3266 calculate D2E/DX2 analytically ! ! D95 D(11,10,12,5) -95.9099 calculate D2E/DX2 analytically ! ! D96 D(11,10,12,13) 167.5886 calculate D2E/DX2 analytically ! ! D97 D(11,10,12,14) -28.0004 calculate D2E/DX2 analytically ! ! D98 D(6,12,14,4) -22.6886 calculate D2E/DX2 analytically ! ! D99 D(6,12,14,15) 76.355 calculate D2E/DX2 analytically ! ! D100 D(6,12,14,16) -130.4093 calculate D2E/DX2 analytically ! ! D101 D(7,12,14,4) -3.1027 calculate D2E/DX2 analytically ! ! D102 D(7,12,14,15) 95.9409 calculate D2E/DX2 analytically ! ! D103 D(7,12,14,16) -110.8233 calculate D2E/DX2 analytically ! ! D104 D(10,12,14,4) -71.0203 calculate D2E/DX2 analytically ! ! D105 D(10,12,14,15) 28.0233 calculate D2E/DX2 analytically ! ! D106 D(10,12,14,16) -178.7409 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,4) 93.3905 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) -167.5659 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) -14.3301 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001749 0.235233 0.021373 2 1 0 -0.004972 0.353562 1.090834 3 6 0 1.210726 0.026075 -0.606537 4 1 0 2.128074 0.211491 -0.079147 5 1 0 1.277995 0.103631 -1.674508 6 6 0 -1.205009 -0.014149 -0.609325 7 1 0 -1.272388 0.060811 -1.677467 8 1 0 -2.129333 0.140030 -0.084074 9 1 0 -2.085884 -2.398981 -1.143108 10 6 0 -1.168354 -2.213839 -0.615958 11 1 0 -1.235667 -2.290234 0.452083 12 6 0 0.043953 -2.423467 -1.243823 13 1 0 0.047025 -2.542482 -2.313203 14 6 0 1.247402 -2.173588 -0.613407 15 1 0 1.314930 -2.248142 0.454759 16 1 0 2.171607 -2.328642 -1.138614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.381344 2.113347 0.000000 4 H 2.132325 2.436991 1.074265 0.000000 5 H 2.128632 3.058690 1.072895 1.810924 0.000000 6 C 1.381234 2.113253 2.416072 3.382520 2.704403 7 H 2.128616 3.058682 2.704432 3.760382 2.550745 8 H 2.132322 2.436988 3.382595 4.258009 3.760411 9 H 3.555097 4.110618 4.127522 5.069913 4.226244 10 C 2.786595 3.295169 3.267617 4.127569 3.532113 11 H 2.843598 2.985342 3.531402 4.225587 4.070808 12 C 2.944740 3.628347 2.787068 3.555704 2.845096 13 H 3.628818 4.469590 3.296118 4.111707 2.987496 14 C 2.786708 3.295355 2.199979 2.598002 2.512489 15 H 2.844049 2.985899 2.511826 2.645005 3.172693 16 H 3.555629 4.111223 2.598286 2.752570 2.646069 6 7 8 9 10 6 C 0.000000 7 H 1.072887 0.000000 8 H 1.074260 1.810948 0.000000 9 H 2.597746 2.645353 2.751367 0.000000 10 C 2.200005 2.512301 2.597515 1.074256 0.000000 11 H 2.511591 3.172340 2.644294 1.810892 1.072883 12 C 2.786989 2.844721 3.555237 2.132358 1.381248 13 H 3.295945 2.986996 4.111134 2.437010 2.113243 14 C 3.267646 3.531870 4.127392 3.382630 2.416093 15 H 3.531727 4.070856 4.225714 3.760514 2.704498 16 H 4.127779 4.226222 5.069959 4.258075 3.382557 11 12 13 14 15 11 H 0.000000 12 C 2.128680 0.000000 13 H 3.058715 1.075987 0.000000 14 C 2.704535 1.381360 2.113361 0.000000 15 H 2.550946 2.128686 3.058731 1.072891 0.000000 16 H 3.760494 2.132363 2.437055 1.074262 1.810860 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 1.440386 0.000024 -0.304565 2 1 0 1.805329 -0.000021 -1.316778 3 6 0 1.070328 1.208128 0.253695 4 1 0 1.358648 2.129038 -0.218367 5 1 0 0.895113 1.275486 1.310041 6 6 0 1.070465 -1.207943 0.253808 7 1 0 0.894910 -1.275258 1.310091 8 1 0 1.358332 -2.128971 -0.218289 9 1 0 -1.358194 -2.129155 0.218178 10 6 0 -1.070199 -1.208067 -0.253715 11 1 0 -0.893838 -1.275450 -1.309856 12 6 0 -1.440701 -0.000139 0.304393 13 1 0 -1.806289 -0.000256 1.316367 14 6 0 -1.070366 1.208025 -0.253591 15 1 0 -0.894413 1.275496 -1.309803 16 1 0 -1.359071 2.128920 0.218259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618684 3.6634531 2.3297073 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 227.7156735056 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 checkpoint file: Z:\Module 3\Chair_TS_Guess_opt_frozen1_mr308.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -231.615185219 A.U. after 1 cycles Convg = 0.6045D-09 -V/T = 2.0022 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D+01 4.31D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.10D+00 5.73D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-01 1.91D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.17D-03 2.28D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.99D-05 3.40D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.51D-06 6.72D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.84D-08 1.02D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-10 6.94D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.18D-11 2.71D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.69D-12 3.96D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.97D-14 8.16D-08. Inverted reduced A of dimension 31 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-02 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-03 2.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-07 1.32D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 7.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-12 5.12D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-14 2.88D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17051 -11.16985 -11.16960 -11.16936 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08954 -1.03945 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74715 -0.65313 -0.63690 -0.60336 Alpha occ. eigenvalues -- -0.57888 -0.52959 -0.51244 -0.50429 -0.49623 Alpha occ. eigenvalues -- -0.47961 -0.30271 -0.30055 Alpha virt. eigenvalues -- 0.15805 0.16892 0.28174 0.28803 0.31314 Alpha virt. eigenvalues -- 0.31988 0.32731 0.32983 0.37696 0.38184 Alpha virt. eigenvalues -- 0.38746 0.38749 0.41746 0.53952 0.54002 Alpha virt. eigenvalues -- 0.58231 0.58638 0.87525 0.88094 0.88589 Alpha virt. eigenvalues -- 0.93202 0.98209 0.99656 1.06220 1.07156 Alpha virt. eigenvalues -- 1.07211 1.08354 1.11639 1.13276 1.18316 Alpha virt. eigenvalues -- 1.24287 1.30023 1.30349 1.31623 1.33881 Alpha virt. eigenvalues -- 1.34748 1.38114 1.40386 1.41092 1.43298 Alpha virt. eigenvalues -- 1.46194 1.51033 1.60804 1.64802 1.65603 Alpha virt. eigenvalues -- 1.75861 1.86369 1.97220 2.23376 2.26221 Alpha virt. eigenvalues -- 2.66204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272940 0.405904 0.441176 -0.046146 -0.051652 0.441315 2 H 0.405904 0.464131 -0.040879 -0.002141 0.002193 -0.040891 3 C 0.441176 -0.040879 5.304022 0.389707 0.397119 -0.105968 4 H -0.046146 -0.002141 0.389707 0.471022 -0.023617 0.003065 5 H -0.051652 0.002193 0.397119 -0.023617 0.469635 0.000592 6 C 0.441315 -0.040891 -0.105968 0.003065 0.000592 5.304169 7 H -0.051643 0.002193 0.000591 -0.000016 0.001808 0.397131 8 H -0.046143 -0.002140 0.003064 -0.000058 -0.000016 0.389710 9 H 0.000515 -0.000007 0.000123 0.000000 -0.000005 -0.006558 10 C -0.036292 0.000131 -0.016840 0.000124 0.000322 0.096249 11 H -0.003766 0.000264 0.000323 -0.000005 0.000002 -0.011891 12 C -0.038416 0.000025 -0.036243 0.000513 -0.003747 -0.036247 13 H 0.000024 0.000003 0.000132 -0.000007 0.000262 0.000131 14 C -0.036283 0.000132 0.096501 -0.006568 -0.011857 -0.016838 15 H -0.003761 0.000264 -0.011889 -0.000245 0.000524 0.000322 16 H 0.000514 -0.000007 -0.006555 -0.000046 -0.000245 0.000123 7 8 9 10 11 12 1 C -0.051643 -0.046143 0.000515 -0.036292 -0.003766 -0.038416 2 H 0.002193 -0.002140 -0.000007 0.000131 0.000264 0.000025 3 C 0.000591 0.003064 0.000123 -0.016840 0.000323 -0.036243 4 H -0.000016 -0.000058 0.000000 0.000124 -0.000005 0.000513 5 H 0.001808 -0.000016 -0.000005 0.000322 0.000002 -0.003747 6 C 0.397131 0.389710 -0.006558 0.096249 -0.011891 -0.036247 7 H 0.469589 -0.023612 -0.000246 -0.011858 0.000524 -0.003751 8 H -0.023612 0.470984 -0.000047 -0.006569 -0.000246 0.000514 9 H -0.000246 -0.000047 0.470975 0.389711 -0.023619 -0.046132 10 C -0.011858 -0.006569 0.389711 5.304142 0.397134 0.441329 11 H 0.000524 -0.000246 -0.023619 0.397134 0.469619 -0.051636 12 C -0.003751 0.000514 -0.046132 0.441329 -0.051636 5.272809 13 H 0.000263 -0.000007 -0.002140 -0.040893 0.002193 0.405906 14 C 0.000322 0.000124 0.003063 -0.105951 0.000594 0.441188 15 H 0.000002 -0.000005 -0.000016 0.000594 0.001807 -0.051647 16 H -0.000005 0.000000 -0.000058 0.003064 -0.000016 -0.046135 13 14 15 16 1 C 0.000024 -0.036283 -0.003761 0.000514 2 H 0.000003 0.000132 0.000264 -0.000007 3 C 0.000132 0.096501 -0.011889 -0.006555 4 H -0.000007 -0.006568 -0.000245 -0.000046 5 H 0.000262 -0.011857 0.000524 -0.000245 6 C 0.000131 -0.016838 0.000322 0.000123 7 H 0.000263 0.000322 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 H -0.002140 0.003063 -0.000016 -0.000058 10 C -0.040893 -0.105951 0.000594 0.003064 11 H 0.002193 0.000594 0.001807 -0.000016 12 C 0.405906 0.441188 -0.051647 -0.046135 13 H 0.464128 -0.040877 0.002193 -0.002141 14 C -0.040877 5.303989 0.397122 0.389707 15 H 0.002193 0.397122 0.469668 -0.023626 16 H -0.002141 0.389707 -0.023626 0.471015 Mulliken atomic charges: 1 1 C -0.248286 2 H 0.210823 3 C -0.414384 4 H 0.214420 5 H 0.218682 6 C -0.414416 7 H 0.218708 8 H 0.214450 9 H 0.214443 10 C -0.414398 11 H 0.218720 12 C -0.248330 13 H 0.210828 14 C -0.414367 15 H 0.218694 16 H 0.214411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037463 3 C 0.018719 6 C 0.018742 10 C 0.018765 12 C -0.037501 14 C 0.018739 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.164884 2 H 0.022958 3 C 0.068031 4 H 0.009083 5 H -0.006166 6 C 0.067853 7 H -0.006097 8 H 0.009188 9 H 0.009186 10 C 0.067903 11 H -0.006100 12 C -0.164920 13 H 0.022957 14 C 0.068114 15 H -0.006177 16 H 0.009072 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.141926 2 H 0.000000 3 C 0.070948 4 H 0.000000 5 H 0.000000 6 C 0.070944 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.070988 11 H 0.000000 12 C -0.141963 13 H 0.000000 14 C 0.071009 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.7092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0007 Z= -0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9630 YY= -35.6234 ZZ= -36.6126 XY= -0.0006 XZ= -1.9142 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2300 YY= 3.1096 ZZ= 2.1204 XY= -0.0006 XZ= -1.9142 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0036 YYY= -0.0061 ZZZ= 0.0007 XYY= 0.0000 XXY= 0.0071 XXZ= 0.0071 XZZ= 0.0046 YZZ= -0.0008 YYZ= -0.0012 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8925 YYYY= -307.8163 ZZZZ= -87.0639 XXXY= -0.0045 XXXZ= -13.6405 YYYX= -0.0017 YYYZ= -0.0010 ZZZX= -2.6036 ZZZY= -0.0003 XXYY= -116.4245 XXZZ= -78.7524 YYZZ= -68.7533 XXYZ= -0.0006 YYXZ= -4.1366 ZZXY= -0.0002 N-N= 2.277156735056D+02 E-N=-9.937045929835D+02 KE= 2.311159886218D+02 Exact polarizability: 68.611 -0.001 74.382 -1.954 0.000 51.028 Approx polarizability: 64.197 -0.001 74.061 -4.862 0.000 46.292 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -765.3332 -1.2483 -0.0003 0.0005 0.0007 57.0040 Low frequencies --- 70.5683 201.9266 304.9202 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -765.3332 201.9266 304.9104 Red. masses -- 10.1147 2.3033 6.3212 Frc consts -- 3.4906 0.0553 0.3463 IR Inten -- 0.2652 1.4009 0.0000 Raman Activ -- 0.0002 0.0000 73.8285 Depolar (P) -- 0.2468 0.6248 0.2385 Depolar (U) -- 0.3959 0.7691 0.3852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.19 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.22 0.00 0.22 0.00 0.02 3 6 0.44 -0.06 0.06 -0.04 -0.03 0.16 0.32 0.01 0.04 4 1 0.04 0.01 -0.03 -0.02 0.05 0.33 0.27 0.01 0.01 5 1 -0.18 -0.04 -0.06 -0.15 -0.20 0.15 0.18 0.00 0.01 6 6 -0.44 -0.06 -0.06 0.04 -0.03 -0.16 0.32 -0.01 0.04 7 1 0.18 -0.04 0.06 0.15 -0.20 -0.15 0.18 0.00 0.01 8 1 -0.04 0.01 0.03 0.02 0.05 -0.33 0.27 -0.01 0.01 9 1 0.04 0.01 -0.03 -0.02 0.05 0.33 -0.27 -0.01 -0.01 10 6 0.44 -0.06 0.06 -0.04 -0.03 0.16 -0.32 -0.01 -0.04 11 1 -0.18 -0.04 -0.06 -0.15 -0.20 0.15 -0.18 0.00 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.19 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.22 0.00 -0.22 0.00 -0.02 14 6 -0.44 -0.06 -0.06 0.04 -0.03 -0.16 -0.32 0.01 -0.04 15 1 0.18 -0.04 0.06 0.15 -0.20 -0.15 -0.18 0.00 -0.01 16 1 -0.04 0.01 0.03 0.02 0.05 -0.33 -0.27 0.01 -0.01 4 5 6 A A A Frequencies -- 378.0538 408.3592 496.2993 Red. masses -- 4.3111 1.9208 1.8448 Frc consts -- 0.3630 0.1887 0.2677 IR Inten -- 0.0000 5.1589 0.0001 Raman Activ -- 25.3167 0.0000 7.5812 Depolar (P) -- 0.7500 0.2473 0.7422 Depolar (U) -- 0.8571 0.3966 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.12 0.00 0.11 -0.02 0.00 -0.12 2 1 0.00 0.10 0.00 0.45 0.00 0.23 -0.13 0.00 -0.15 3 6 0.20 0.16 0.03 -0.06 0.03 -0.05 0.01 -0.09 0.07 4 1 0.20 0.13 -0.03 0.03 -0.01 -0.08 -0.04 0.03 0.28 5 1 0.26 0.21 0.04 -0.25 0.14 -0.09 0.01 -0.35 0.08 6 6 -0.20 0.16 -0.03 -0.06 -0.03 -0.05 0.01 0.09 0.07 7 1 -0.26 0.21 -0.04 -0.25 -0.14 -0.09 0.01 0.35 0.08 8 1 -0.20 0.13 0.03 0.03 0.01 -0.08 -0.04 -0.03 0.28 9 1 -0.20 -0.13 0.03 0.03 -0.01 -0.08 0.04 -0.03 -0.28 10 6 -0.20 -0.16 -0.03 -0.06 0.03 -0.05 -0.01 0.09 -0.07 11 1 -0.26 -0.21 -0.04 -0.25 0.14 -0.09 -0.01 0.35 -0.08 12 6 0.00 -0.12 0.00 0.12 0.00 0.11 0.02 0.00 0.12 13 1 0.00 -0.10 0.00 0.45 0.00 0.23 0.13 0.00 0.15 14 6 0.20 -0.16 0.03 -0.06 -0.03 -0.05 -0.01 -0.09 -0.07 15 1 0.26 -0.21 0.04 -0.25 -0.14 -0.09 -0.01 -0.35 -0.08 16 1 0.20 -0.13 -0.03 0.03 0.01 -0.08 0.04 0.03 -0.28 7 8 9 A A A Frequencies -- 502.7960 521.4869 843.0214 Red. masses -- 1.6702 2.4464 1.1456 Frc consts -- 0.2488 0.3920 0.4797 IR Inten -- 3.7643 0.0000 21.0735 Raman Activ -- 0.0002 34.1076 0.0005 Depolar (P) -- 0.5327 0.5560 0.7476 Depolar (U) -- 0.6951 0.7147 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.09 0.21 0.00 -0.03 0.00 0.05 0.00 2 1 -0.24 0.00 0.02 0.55 0.00 0.09 0.00 0.08 0.00 3 6 0.04 0.08 -0.02 -0.06 -0.05 -0.07 -0.02 -0.03 -0.02 4 1 0.01 -0.04 -0.27 -0.03 0.01 0.06 -0.42 0.03 -0.14 5 1 0.15 0.33 -0.02 -0.17 -0.14 -0.09 -0.21 0.00 -0.06 6 6 0.04 -0.08 -0.02 -0.06 0.05 -0.07 0.02 -0.03 0.02 7 1 0.15 -0.33 -0.02 -0.17 0.14 -0.09 0.22 0.00 0.06 8 1 0.01 0.04 -0.27 -0.03 -0.01 0.06 0.41 0.02 0.14 9 1 0.01 -0.04 -0.27 0.03 -0.01 -0.06 -0.42 0.02 -0.14 10 6 0.04 0.08 -0.02 0.06 0.05 0.07 -0.02 -0.03 -0.02 11 1 0.15 0.33 -0.02 0.17 0.14 0.09 -0.22 0.00 -0.06 12 6 -0.08 0.00 0.08 -0.21 0.00 0.03 0.00 0.05 0.00 13 1 -0.24 0.00 0.02 -0.55 0.00 -0.09 0.00 0.08 0.00 14 6 0.04 -0.08 -0.02 0.06 -0.05 0.07 0.02 -0.03 0.02 15 1 0.15 -0.33 -0.02 0.17 -0.14 0.09 0.22 0.00 0.06 16 1 0.01 0.04 -0.27 0.03 0.01 -0.06 0.41 0.02 0.14 10 11 12 A A A Frequencies -- 843.1050 846.2521 870.3315 Red. masses -- 1.4537 1.3498 1.0879 Frc consts -- 0.6088 0.5695 0.4855 IR Inten -- 63.8285 0.0307 0.0003 Raman Activ -- 0.0060 12.6625 0.5215 Depolar (P) -- 0.7234 0.7179 0.7500 Depolar (U) -- 0.8395 0.8358 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.01 0.11 0.00 0.04 0.00 0.01 0.00 2 1 0.23 0.00 0.12 -0.32 0.00 -0.12 0.00 -0.03 0.00 3 6 0.03 0.02 -0.01 -0.01 -0.03 0.02 0.01 0.02 -0.03 4 1 0.38 -0.02 0.12 -0.36 -0.01 -0.15 0.26 0.07 0.22 5 1 -0.16 -0.03 -0.04 0.18 0.04 0.05 -0.32 -0.14 -0.08 6 6 0.03 -0.02 -0.01 -0.01 0.03 0.02 -0.01 0.02 0.03 7 1 -0.16 0.03 -0.04 0.18 -0.04 0.05 0.32 -0.14 0.08 8 1 0.40 0.02 0.13 -0.37 0.01 -0.15 -0.26 0.07 -0.22 9 1 0.40 -0.02 0.13 0.35 0.01 0.15 -0.26 -0.07 -0.22 10 6 0.03 0.02 -0.01 0.01 0.03 -0.02 -0.01 -0.02 0.03 11 1 -0.17 -0.03 -0.04 -0.17 -0.04 -0.05 0.32 0.14 0.08 12 6 -0.13 0.00 -0.01 -0.10 0.00 -0.04 0.00 -0.01 0.00 13 1 0.24 0.00 0.12 0.31 0.00 0.11 0.00 0.03 0.00 14 6 0.04 -0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.02 -0.03 15 1 -0.16 0.03 -0.04 -0.17 0.04 -0.05 -0.32 0.14 -0.08 16 1 0.41 0.02 0.14 0.35 -0.01 0.14 0.25 -0.07 0.22 13 14 15 A A A Frequencies -- 968.4121 1082.9510 1085.5449 Red. masses -- 1.1946 1.0934 1.0645 Frc consts -- 0.6601 0.7555 0.7390 IR Inten -- 10.2527 0.0001 0.4077 Raman Activ -- 0.0000 2.3708 0.0000 Depolar (P) -- 0.4471 0.7500 0.4997 Depolar (U) -- 0.6180 0.8571 0.6664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.11 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 3 6 0.01 -0.01 0.06 0.01 0.01 -0.04 -0.01 -0.02 0.03 4 1 -0.17 -0.08 -0.18 -0.22 0.18 0.15 0.19 -0.17 -0.15 5 1 0.36 0.17 0.12 0.17 -0.29 0.01 -0.24 0.28 -0.03 6 6 -0.01 -0.01 -0.06 -0.02 0.02 0.04 0.01 -0.02 -0.03 7 1 -0.36 0.17 -0.12 -0.17 -0.29 -0.01 0.24 0.28 0.03 8 1 0.17 -0.08 0.18 0.22 0.18 -0.15 -0.19 -0.17 0.15 9 1 -0.17 -0.08 -0.18 0.21 -0.18 -0.15 0.20 -0.17 -0.15 10 6 0.01 -0.01 0.06 -0.02 -0.01 0.04 -0.01 -0.02 0.03 11 1 0.36 0.17 0.12 -0.17 0.29 -0.01 -0.24 0.28 -0.03 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.12 0.00 0.00 0.25 0.00 0.00 0.21 0.00 14 6 -0.01 -0.01 -0.06 0.01 -0.01 -0.04 0.01 -0.02 -0.03 15 1 -0.36 0.17 -0.12 0.17 0.29 0.01 0.24 0.28 0.03 16 1 0.17 -0.08 0.18 -0.21 -0.18 0.15 -0.20 -0.17 0.15 16 17 18 A A A Frequencies -- 1098.3437 1107.4534 1127.1587 Red. masses -- 1.5768 1.2899 1.3790 Frc consts -- 1.1208 0.9321 1.0323 IR Inten -- 0.0015 62.9222 0.0002 Raman Activ -- 19.6160 0.0003 33.8120 Depolar (P) -- 0.7499 0.5909 0.1646 Depolar (U) -- 0.8571 0.7429 0.2826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.01 -0.05 0.00 -0.02 0.00 0.00 0.03 2 1 0.32 0.00 0.15 0.45 0.00 0.17 0.07 0.00 0.06 3 6 0.05 -0.08 0.02 -0.01 -0.07 0.01 -0.03 -0.08 0.00 4 1 -0.26 -0.12 -0.23 -0.04 -0.16 -0.18 0.27 -0.23 -0.10 5 1 -0.19 0.07 -0.04 0.25 0.07 0.05 0.31 0.04 0.05 6 6 0.05 0.08 0.02 -0.01 0.07 0.01 -0.03 0.08 0.00 7 1 -0.19 -0.07 -0.04 0.25 -0.07 0.05 0.31 -0.04 0.05 8 1 -0.26 0.12 -0.23 -0.04 0.16 -0.18 0.27 0.23 -0.10 9 1 0.26 0.12 0.23 -0.04 -0.16 -0.18 -0.27 0.23 0.10 10 6 -0.05 0.08 -0.02 -0.01 -0.07 0.01 0.03 0.08 0.00 11 1 0.19 -0.07 0.04 0.25 0.07 0.05 -0.31 -0.04 -0.05 12 6 0.09 0.00 0.01 -0.05 0.00 -0.02 0.00 0.00 -0.03 13 1 -0.33 0.00 -0.15 0.45 0.00 0.17 -0.07 0.00 -0.06 14 6 -0.05 -0.08 -0.02 -0.01 0.07 0.01 0.03 -0.08 0.00 15 1 0.19 0.07 0.04 0.25 -0.07 0.05 -0.31 0.04 -0.05 16 1 0.26 -0.12 0.23 -0.04 0.16 -0.18 -0.27 -0.23 0.10 19 20 21 A A A Frequencies -- 1139.7248 1173.4966 1184.1791 Red. masses -- 1.5600 1.2463 1.2045 Frc consts -- 1.1939 1.0112 0.9952 IR Inten -- 4.1269 0.0001 0.0000 Raman Activ -- 0.0000 9.8031 9.7599 Depolar (P) -- 0.4242 0.7500 0.3798 Depolar (U) -- 0.5957 0.8571 0.5505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.06 0.00 0.01 0.00 -0.03 0.00 -0.04 2 1 0.38 0.00 0.09 0.00 -0.02 0.00 0.42 0.00 0.12 3 6 0.03 0.09 0.02 -0.07 0.01 -0.02 -0.01 0.05 0.02 4 1 -0.32 0.23 0.07 0.34 -0.05 0.10 -0.16 0.11 0.04 5 1 -0.01 -0.02 0.03 0.33 -0.03 0.06 0.33 -0.01 0.09 6 6 0.03 -0.09 0.02 0.07 0.01 0.02 -0.01 -0.05 0.02 7 1 -0.01 0.02 0.03 -0.33 -0.03 -0.06 0.33 0.01 0.09 8 1 -0.32 -0.23 0.07 -0.34 -0.05 -0.10 -0.16 -0.11 0.04 9 1 -0.32 0.23 0.07 -0.34 0.05 -0.10 0.16 -0.11 -0.04 10 6 0.03 0.09 0.02 0.07 -0.01 0.02 0.01 -0.05 -0.02 11 1 -0.01 -0.02 0.03 -0.33 0.03 -0.06 -0.32 0.01 -0.09 12 6 -0.04 0.00 -0.06 0.00 -0.01 0.00 0.03 0.00 0.04 13 1 0.38 0.00 0.09 0.00 0.02 0.00 -0.41 0.00 -0.12 14 6 0.03 -0.09 0.02 -0.07 -0.01 -0.02 0.01 0.05 -0.03 15 1 -0.01 0.02 0.03 0.33 0.03 0.06 -0.32 -0.01 -0.09 16 1 -0.32 -0.23 0.07 0.34 0.05 0.10 0.16 0.11 -0.04 22 23 24 A A A Frequencies -- 1194.2102 1370.5030 1397.6046 Red. masses -- 1.4361 1.5249 2.0613 Frc consts -- 1.2067 1.6875 2.3722 IR Inten -- 2.5480 2.7281 0.0000 Raman Activ -- 0.0002 0.0001 16.3892 Depolar (P) -- 0.5294 0.3336 0.1039 Depolar (U) -- 0.6923 0.5003 0.1882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.10 0.00 -0.07 0.00 0.16 2 1 -0.04 0.00 0.00 0.00 0.54 0.00 -0.04 0.00 0.18 3 6 0.07 -0.06 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.09 4 1 -0.20 -0.09 -0.17 0.13 -0.09 -0.02 -0.09 0.08 0.06 5 1 -0.39 0.07 -0.08 0.17 -0.19 -0.03 0.13 -0.41 -0.05 6 6 0.07 0.06 0.02 0.01 -0.05 0.06 0.03 0.02 -0.09 7 1 -0.39 -0.07 -0.08 -0.17 -0.19 0.03 0.13 0.41 -0.05 8 1 -0.20 0.09 -0.17 -0.13 -0.09 0.02 -0.09 -0.08 0.06 9 1 -0.20 -0.09 -0.17 0.13 -0.09 -0.02 0.09 -0.08 -0.06 10 6 0.07 -0.06 0.02 -0.01 -0.05 -0.06 -0.03 0.02 0.09 11 1 -0.39 0.07 -0.08 0.17 -0.19 -0.03 -0.13 0.42 0.05 12 6 -0.04 0.00 0.00 0.00 0.10 0.00 0.07 0.00 -0.16 13 1 -0.05 0.00 0.00 0.00 0.54 0.00 0.04 0.00 -0.18 14 6 0.07 0.06 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.09 15 1 -0.39 -0.07 -0.08 -0.17 -0.19 0.03 -0.13 -0.41 0.05 16 1 -0.20 0.09 -0.17 -0.13 -0.09 0.02 0.10 0.08 -0.06 25 26 27 A A A Frequencies -- 1410.9568 1419.2216 1580.6137 Red. masses -- 2.0779 1.3334 1.3708 Frc consts -- 2.4373 1.5824 2.0177 IR Inten -- 2.4797 0.0002 8.3566 Raman Activ -- 0.0029 39.8998 0.0000 Depolar (P) -- 0.7342 0.7500 0.1089 Depolar (U) -- 0.8467 0.8571 0.1963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.16 0.00 0.07 0.00 0.00 0.12 0.00 2 1 -0.03 0.01 0.18 0.00 0.63 0.00 0.00 -0.48 0.00 3 6 0.04 -0.03 -0.09 0.02 -0.04 -0.05 -0.02 -0.01 0.02 4 1 -0.16 0.07 0.02 -0.02 -0.04 -0.05 0.11 -0.19 -0.23 5 1 0.11 -0.41 -0.05 0.06 -0.19 -0.04 0.00 -0.16 0.03 6 6 0.04 0.03 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.02 7 1 0.10 0.40 -0.05 -0.07 -0.19 0.04 0.00 -0.16 -0.03 8 1 -0.16 -0.07 0.03 0.02 -0.04 0.05 -0.11 -0.19 0.23 9 1 -0.16 0.07 0.03 0.02 0.04 0.05 0.11 -0.19 -0.23 10 6 0.04 -0.03 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.02 11 1 0.10 -0.40 -0.05 -0.07 0.19 0.04 0.00 -0.16 0.03 12 6 -0.07 0.00 0.16 0.00 -0.07 0.00 0.00 0.12 0.00 13 1 -0.03 -0.01 0.18 0.00 -0.63 0.00 0.00 -0.48 0.00 14 6 0.04 0.03 -0.09 0.02 0.04 -0.05 0.02 -0.01 -0.02 15 1 0.10 0.41 -0.05 0.06 0.19 -0.04 0.00 -0.16 -0.03 16 1 -0.16 -0.07 0.02 -0.02 0.04 -0.05 -0.11 -0.19 0.23 28 29 30 A A A Frequencies -- 1604.6090 1677.8741 1680.0787 Red. masses -- 1.2127 1.4857 1.2453 Frc consts -- 1.8396 2.4643 2.0710 IR Inten -- 0.0000 0.0006 9.5200 Raman Activ -- 28.1452 0.0017 0.0028 Depolar (P) -- 0.7500 0.7429 0.7471 Depolar (U) -- 0.8571 0.8525 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 -0.10 0.00 -0.02 0.00 0.02 2 1 0.00 0.28 0.00 0.00 0.24 0.00 -0.01 0.00 0.03 3 6 0.00 -0.01 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.04 4 1 -0.08 0.19 0.30 -0.01 -0.08 -0.28 -0.07 0.15 0.33 5 1 0.06 0.27 -0.02 -0.10 -0.35 0.03 0.06 0.33 -0.05 6 6 0.00 -0.01 0.02 -0.01 0.07 -0.02 0.01 0.06 -0.04 7 1 -0.06 0.27 0.02 0.10 -0.34 -0.03 0.06 -0.33 -0.05 8 1 0.08 0.19 -0.30 0.01 -0.08 0.27 -0.07 -0.15 0.33 9 1 0.08 -0.19 -0.30 -0.01 -0.08 -0.27 -0.07 0.15 0.32 10 6 0.00 0.01 0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 11 1 -0.06 -0.27 0.02 -0.10 -0.34 0.03 0.06 0.32 -0.05 12 6 0.00 0.09 0.00 0.00 -0.10 0.00 -0.02 0.00 0.02 13 1 0.00 -0.28 0.00 0.00 0.24 0.00 -0.01 0.00 0.03 14 6 0.00 0.01 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.06 -0.27 -0.02 0.10 -0.34 -0.03 0.06 -0.32 -0.05 16 1 -0.08 -0.19 0.30 0.01 -0.08 0.28 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1681.0760 1750.1029 3308.3008 Red. masses -- 1.2447 2.7708 1.0752 Frc consts -- 2.0724 5.0002 6.9334 IR Inten -- 0.0020 0.0000 22.3079 Raman Activ -- 14.5261 39.2709 0.0463 Depolar (P) -- 0.7478 0.7500 0.7484 Depolar (U) -- 0.8557 0.8571 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.22 0.00 0.02 0.00 -0.05 2 1 0.01 0.00 -0.03 0.00 -0.36 0.00 -0.21 0.00 0.56 3 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 4 1 0.06 -0.15 -0.32 -0.02 0.00 0.21 0.07 0.22 -0.12 5 1 -0.06 -0.32 0.05 0.03 0.31 -0.07 -0.02 0.00 0.12 6 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 0.02 0.00 7 1 -0.06 0.32 0.05 -0.03 0.31 0.07 -0.02 0.00 0.12 8 1 0.06 0.15 -0.32 0.02 0.00 -0.21 0.07 -0.22 -0.12 9 1 -0.06 0.16 0.33 0.02 0.00 -0.21 0.06 0.21 -0.11 10 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 -0.02 0.00 11 1 0.06 0.33 -0.05 -0.03 -0.31 0.07 -0.02 0.00 0.11 12 6 -0.02 0.00 0.02 0.00 -0.22 0.00 0.02 0.00 -0.04 13 1 -0.01 0.00 0.03 0.00 0.36 0.00 -0.20 0.00 0.54 14 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 0.02 0.00 15 1 0.06 -0.32 -0.05 0.03 -0.31 -0.07 -0.02 0.00 0.11 16 1 -0.06 -0.15 0.33 -0.02 0.00 0.21 0.06 -0.21 -0.11 34 35 36 A A A Frequencies -- 3309.4832 3315.8671 3319.8162 Red. masses -- 1.0778 1.0588 1.0559 Frc consts -- 6.9552 6.8587 6.8566 IR Inten -- 0.0111 0.0019 34.0048 Raman Activ -- 93.0703 37.2665 0.0099 Depolar (P) -- 0.7487 0.7500 0.1340 Depolar (U) -- 0.8563 0.8571 0.2363 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.21 0.00 0.57 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.03 0.01 0.00 -0.03 -0.01 4 1 0.06 0.18 -0.10 -0.10 -0.32 0.17 0.10 0.31 -0.17 5 1 -0.02 0.00 0.09 0.06 -0.01 -0.33 -0.06 0.01 0.33 6 6 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 -0.03 0.01 7 1 -0.02 0.00 0.09 -0.06 -0.01 0.33 0.06 0.01 -0.33 8 1 0.06 -0.18 -0.10 0.10 -0.32 -0.17 -0.10 0.31 0.17 9 1 -0.06 -0.19 0.10 0.09 0.31 -0.17 0.10 0.31 -0.17 10 6 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 11 1 0.02 0.00 -0.10 -0.06 0.01 0.32 -0.06 0.01 0.33 12 6 -0.02 0.00 0.05 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.22 0.00 -0.59 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.02 0.00 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.02 0.00 -0.10 0.06 0.01 -0.33 0.06 0.01 -0.34 16 1 -0.06 0.19 0.10 -0.10 0.32 0.17 -0.10 0.31 0.17 37 38 39 A A A Frequencies -- 3322.8434 3327.2825 3394.2890 Red. masses -- 1.0722 1.0687 1.1159 Frc consts -- 6.9749 6.9705 7.5749 IR Inten -- 32.0338 0.0015 6.1201 Raman Activ -- 0.0091 371.0515 0.0087 Depolar (P) -- 0.1057 0.0782 0.6609 Depolar (U) -- 0.1912 0.1451 0.7959 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 -0.12 0.00 0.34 0.11 0.00 -0.29 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.02 0.04 4 1 -0.07 -0.24 0.13 0.08 0.25 -0.13 0.09 0.29 -0.15 5 1 0.06 -0.01 -0.31 -0.06 0.02 0.32 0.07 -0.03 -0.36 6 6 0.00 -0.03 0.02 0.00 0.03 -0.02 0.01 -0.02 -0.04 7 1 0.06 0.01 -0.31 -0.06 -0.02 0.33 -0.06 -0.03 0.36 8 1 -0.07 0.25 0.13 0.08 -0.26 -0.14 -0.09 0.29 0.14 9 1 -0.07 -0.25 0.13 -0.08 -0.26 0.14 0.09 0.29 -0.14 10 6 0.00 0.03 0.02 0.00 0.03 0.02 -0.01 -0.02 0.04 11 1 0.06 -0.01 -0.31 0.06 -0.02 -0.33 0.06 -0.03 -0.36 12 6 0.01 0.00 -0.03 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 -0.12 0.00 0.34 -0.11 0.00 0.29 0.00 0.00 0.00 14 6 0.00 -0.03 0.02 0.00 -0.03 0.02 0.01 -0.02 -0.04 15 1 0.06 0.01 -0.31 0.06 0.02 -0.33 -0.07 -0.03 0.36 16 1 -0.07 0.24 0.13 -0.08 0.26 0.14 -0.09 0.29 0.15 40 41 42 A A A Frequencies -- 3398.3572 3399.1349 3402.5470 Red. masses -- 1.1148 1.1158 1.1138 Frc consts -- 7.5852 7.5960 7.5972 IR Inten -- 0.0034 0.0004 39.0928 Raman Activ -- 102.5011 130.9263 0.0080 Depolar (P) -- 0.7500 0.6727 0.7456 Depolar (U) -- 0.8571 0.8044 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.04 0.00 -0.12 -0.05 0.00 0.12 3 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 -0.09 -0.29 0.14 0.08 0.28 -0.14 -0.08 -0.27 0.14 5 1 -0.06 0.03 0.37 0.06 -0.03 -0.35 -0.06 0.03 0.36 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.06 0.02 -0.36 0.07 0.03 -0.36 -0.06 -0.03 0.37 8 1 0.09 -0.28 -0.14 0.09 -0.29 -0.14 -0.08 0.28 0.14 9 1 0.08 0.28 -0.14 -0.09 -0.29 0.14 -0.08 -0.28 0.14 10 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 11 1 0.06 -0.02 -0.36 -0.07 0.03 0.36 -0.06 0.03 0.37 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 -0.04 0.00 0.12 -0.05 0.00 0.12 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.37 -0.06 -0.03 0.35 -0.06 -0.03 0.36 16 1 -0.09 0.29 0.14 -0.08 0.28 0.14 -0.08 0.27 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.61448 492.63390 774.66436 X 0.99993 -0.00002 -0.01172 Y 0.00002 1.00000 0.00000 Z 0.01172 0.00000 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21893 0.17582 0.11181 Rotational constants (GHZ): 4.56187 3.66345 2.32971 1 imaginary frequencies ignored. Zero-point vibrational energy 397450.8 (Joules/Mol) 94.99301 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.53 438.70 543.93 587.54 714.06 (Kelvin) 723.41 750.30 1212.92 1213.04 1217.57 1252.21 1393.33 1558.12 1561.85 1580.27 1593.38 1621.73 1639.81 1688.40 1703.77 1718.20 1971.85 2010.84 2030.05 2041.94 2274.15 2308.67 2414.08 2417.26 2418.69 2518.00 4759.90 4761.60 4770.79 4776.47 4780.82 4787.21 4883.62 4889.47 4890.59 4895.50 Zero-point correction= 0.151381 (Hartree/Particle) Thermal correction to Energy= 0.157022 Thermal correction to Enthalpy= 0.157966 Thermal correction to Gibbs Free Energy= 0.122595 Sum of electronic and zero-point Energies= -231.463804 Sum of electronic and thermal Energies= -231.458163 Sum of electronic and thermal Enthalpies= -231.457219 Sum of electronic and thermal Free Energies= -231.492591 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.533 21.810 74.446 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.515 Vibrational 96.755 15.849 8.802 Vibration 1 0.639 1.837 2.115 Vibration 2 0.696 1.664 1.390 Vibration 3 0.748 1.517 1.047 Vibration 4 0.773 1.452 0.932 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.651 Vibration 7 0.876 1.202 0.607 Q Log10(Q) Ln(Q) Total Bot 0.407904D-56 -56.389442 -129.841488 Total V=0 0.174115D+14 13.240836 30.488151 Vib (Bot) 0.100337D-68 -68.998541 -158.875011 Vib (Bot) 1 0.986734D+00 -0.005800 -0.013354 Vib (Bot) 2 0.621979D+00 -0.206224 -0.474849 Vib (Bot) 3 0.478903D+00 -0.319752 -0.736257 Vib (Bot) 4 0.433783D+00 -0.362728 -0.835212 Vib (Bot) 5 0.332243D+00 -0.478544 -1.101887 Vib (Bot) 6 0.326066D+00 -0.486694 -1.120655 Vib (Bot) 7 0.309104D+00 -0.509895 -1.174077 Vib (V=0) 0.428289D+01 0.631737 1.454629 Vib (V=0) 1 0.160618D+01 0.205796 0.473862 Vib (V=0) 2 0.129803D+01 0.113286 0.260851 Vib (V=0) 3 0.119235D+01 0.076404 0.175926 Vib (V=0) 4 0.116194D+01 0.065185 0.150093 Vib (V=0) 5 0.110032D+01 0.041520 0.095602 Vib (V=0) 6 0.109692D+01 0.040177 0.092511 Vib (V=0) 7 0.108783D+01 0.036561 0.084186 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139092D+06 5.143301 11.842889 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008235 0.000130449 -0.000022252 2 1 0.000003096 -0.000090916 0.000006531 3 6 0.000176888 -0.011307567 -0.000049265 4 1 0.000011595 -0.000019387 -0.000021036 5 1 -0.000003142 -0.000012787 -0.000005469 6 6 0.000182295 -0.011277047 -0.000045527 7 1 0.000006571 -0.000001440 -0.000005854 8 1 -0.000006523 0.000011210 -0.000020156 9 1 -0.000006227 -0.000008698 0.000010964 10 6 -0.000201395 0.011281653 0.000060523 11 1 0.000015247 -0.000031803 0.000002594 12 6 0.000007584 -0.000076064 0.000019852 13 1 0.000002964 0.000086929 -0.000008421 14 6 -0.000195969 0.011306178 0.000063768 15 1 -0.000011362 -0.000017039 0.000003038 16 1 0.000010144 0.000026332 0.000010710 ------------------------------------------------------------------- Cartesian Forces: Max 0.011307567 RMS 0.003260682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002339992 RMS 0.000483516 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00141 0.00510 0.00655 0.00686 0.00765 Eigenvalues --- 0.00826 0.00961 0.01230 0.01295 0.01306 Eigenvalues --- 0.01423 0.01443 0.01470 0.01796 0.01883 Eigenvalues --- 0.01925 0.01999 0.02112 0.03081 0.03450 Eigenvalues --- 0.03859 0.04623 0.06453 0.06563 0.06794 Eigenvalues --- 0.08579 0.21006 0.24611 0.25089 0.26112 Eigenvalues --- 0.26237 0.28317 0.29005 0.29101 0.30603 Eigenvalues --- 0.32670 0.33113 0.33712 0.38899 0.39025 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 20.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044165 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.61036 0.00065 0.00000 -0.00007 -0.00007 2.61029 R3 2.61015 0.00066 0.00000 0.00012 0.00012 2.61027 R4 5.26590 -0.00119 0.00000 0.00008 0.00008 5.26598 R5 5.37362 -0.00050 0.00000 0.00153 0.00153 5.37515 R6 5.56475 -0.00062 0.00000 -0.00047 -0.00047 5.56428 R7 5.26611 -0.00118 0.00000 -0.00015 -0.00015 5.26596 R8 5.37447 -0.00050 0.00000 0.00070 0.00070 5.37517 R9 2.03007 0.00058 0.00000 -0.00002 -0.00002 2.03004 R10 2.02748 0.00041 0.00000 0.00002 0.00002 2.02750 R11 5.26679 -0.00121 0.00000 -0.00082 -0.00082 5.26597 R12 4.15736 -0.00234 0.00000 0.00000 0.00000 4.15736 R13 4.74666 -0.00117 0.00000 0.00140 0.00140 4.74806 R14 4.91005 -0.00139 0.00000 -0.00144 -0.00144 4.90861 R15 4.90951 -0.00140 0.00000 -0.00091 -0.00091 4.90860 R16 5.37645 -0.00051 0.00000 -0.00125 -0.00125 5.37520 R17 4.74792 -0.00121 0.00000 0.00016 0.00016 4.74807 R18 2.02746 0.00041 0.00000 0.00004 0.00004 2.02750 R19 2.03006 0.00058 0.00000 -0.00001 -0.00001 2.03005 R20 4.90903 -0.00138 0.00000 -0.00040 -0.00040 4.90863 R21 4.15741 -0.00234 0.00000 0.00000 0.00000 4.15741 R22 4.74622 -0.00117 0.00000 0.00184 0.00184 4.74806 R23 5.26665 -0.00120 0.00000 -0.00066 -0.00066 5.26599 R24 4.74756 -0.00118 0.00000 0.00051 0.00051 4.74808 R25 5.37574 -0.00051 0.00000 -0.00056 -0.00056 5.37518 R26 4.90859 -0.00138 0.00000 0.00003 0.00003 4.90862 R27 2.03005 0.00058 0.00000 -0.00001 -0.00001 2.03005 R28 2.02746 0.00040 0.00000 0.00005 0.00005 2.02750 R29 2.61018 0.00067 0.00000 0.00009 0.00009 2.61027 R30 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R31 2.61039 0.00066 0.00000 -0.00010 -0.00010 2.61029 R32 2.02747 0.00042 0.00000 0.00003 0.00003 2.02750 R33 2.03006 0.00057 0.00000 -0.00002 -0.00002 2.03004 A1 2.06132 0.00006 0.00000 -0.00006 -0.00006 2.06125 A2 2.06133 0.00005 0.00000 -0.00007 -0.00007 2.06126 A3 1.89940 0.00008 0.00000 -0.00131 -0.00131 1.89809 A4 1.51659 -0.00005 0.00000 -0.00125 -0.00125 1.51534 A5 2.12513 0.00016 0.00000 -0.00137 -0.00137 2.12376 A6 1.89949 0.00008 0.00000 -0.00140 -0.00140 1.89809 A7 1.51672 -0.00005 0.00000 -0.00138 -0.00138 1.51534 A8 2.12910 -0.00022 0.00000 -0.00026 -0.00026 2.12884 A9 1.70160 -0.00009 0.00000 -0.00011 -0.00011 1.70149 A10 1.89152 -0.00008 0.00000 -0.00032 -0.00032 1.89120 A11 1.70158 -0.00009 0.00000 -0.00008 -0.00008 1.70150 A12 1.89150 -0.00008 0.00000 -0.00029 -0.00029 1.89121 A13 0.89677 0.00040 0.00000 -0.00006 -0.00006 0.89671 A14 1.00184 0.00038 0.00000 -0.00027 -0.00027 1.00157 A15 0.75241 0.00024 0.00000 -0.00011 -0.00011 0.75230 A16 1.00193 0.00038 0.00000 -0.00035 -0.00035 1.00158 A17 0.93019 0.00028 0.00000 -0.00057 -0.00057 0.92962 A18 0.75236 0.00024 0.00000 -0.00005 -0.00005 0.75230 A19 2.09468 -0.00023 0.00000 0.00035 0.00035 2.09503 A20 2.09043 -0.00004 0.00000 -0.00008 -0.00008 2.09035 A21 2.15905 0.00046 0.00000 0.00015 0.00015 2.15920 A22 2.00718 -0.00012 0.00000 -0.00005 -0.00005 2.00713 A23 2.24137 0.00050 0.00000 -0.00041 -0.00041 2.24096 A24 1.48411 0.00011 0.00000 -0.00013 -0.00013 1.48398 A25 1.51192 0.00014 0.00000 -0.00084 -0.00084 1.51108 A26 2.07536 0.00059 0.00000 -0.00003 -0.00003 2.07533 A27 1.40857 0.00022 0.00000 0.00018 0.00018 1.40875 A28 0.82061 0.00039 0.00000 -0.00005 -0.00005 0.82056 A29 0.81136 0.00039 0.00000 0.00023 0.00023 0.81160 A30 0.72372 0.00037 0.00000 0.00004 0.00004 0.72376 A31 2.09058 -0.00009 0.00000 -0.00022 -0.00022 2.09036 A32 2.09484 -0.00022 0.00000 0.00019 0.00019 2.09503 A33 2.15913 0.00045 0.00000 0.00006 0.00006 2.15919 A34 2.00724 -0.00008 0.00000 -0.00010 -0.00010 2.00713 A35 1.40836 0.00025 0.00000 0.00037 0.00037 1.40873 A36 2.07520 0.00061 0.00000 0.00011 0.00011 2.07531 A37 1.51122 0.00015 0.00000 -0.00016 -0.00016 1.51106 A38 1.48362 0.00012 0.00000 0.00034 0.00034 1.48396 A39 2.24079 0.00051 0.00000 0.00015 0.00015 2.24094 A40 0.72385 0.00037 0.00000 -0.00009 -0.00009 0.72376 A41 0.81144 0.00039 0.00000 0.00015 0.00015 0.81159 A42 0.82065 0.00039 0.00000 -0.00010 -0.00010 0.82056 A43 0.82062 0.00039 0.00000 -0.00007 -0.00007 0.82056 A44 0.81153 0.00039 0.00000 0.00006 0.00006 0.81159 A45 2.24116 0.00050 0.00000 -0.00021 -0.00021 2.24095 A46 0.72382 0.00037 0.00000 -0.00006 -0.00006 0.72376 A47 1.48402 0.00011 0.00000 -0.00005 -0.00005 1.48397 A48 2.07429 0.00062 0.00000 0.00101 0.00101 2.07530 A49 1.51143 0.00015 0.00000 -0.00037 -0.00037 1.51107 A50 1.40754 0.00026 0.00000 0.00117 0.00117 1.40872 A51 2.15955 0.00044 0.00000 -0.00035 -0.00035 2.15920 A52 2.00715 -0.00008 0.00000 -0.00002 -0.00002 2.00713 A53 2.09489 -0.00022 0.00000 0.00015 0.00015 2.09504 A54 2.09067 -0.00010 0.00000 -0.00032 -0.00032 2.09036 A55 0.75221 0.00026 0.00000 0.00009 0.00009 0.75230 A56 0.75225 0.00025 0.00000 0.00005 0.00005 0.75230 A57 2.12577 0.00016 0.00000 -0.00200 -0.00200 2.12377 A58 0.89663 0.00040 0.00000 0.00007 0.00007 0.89671 A59 1.00159 0.00038 0.00000 -0.00002 -0.00002 1.00157 A60 1.70127 -0.00009 0.00000 0.00023 0.00023 1.70150 A61 1.89998 0.00008 0.00000 -0.00189 -0.00189 1.89809 A62 1.00152 0.00040 0.00000 0.00005 0.00005 1.00157 A63 0.92972 0.00030 0.00000 -0.00012 -0.00012 0.92961 A64 1.89094 -0.00006 0.00000 0.00027 0.00027 1.89121 A65 1.51733 -0.00006 0.00000 -0.00198 -0.00198 1.51535 A66 1.89987 0.00008 0.00000 -0.00177 -0.00177 1.89810 A67 1.70131 -0.00008 0.00000 0.00018 0.00018 1.70149 A68 1.51718 -0.00005 0.00000 -0.00183 -0.00183 1.51535 A69 1.89097 -0.00008 0.00000 0.00023 0.00023 1.89120 A70 2.06129 0.00005 0.00000 -0.00004 -0.00004 2.06126 A71 2.12909 -0.00021 0.00000 -0.00025 -0.00025 2.12884 A72 2.06133 0.00004 0.00000 -0.00007 -0.00007 2.06125 A73 0.81145 0.00039 0.00000 0.00015 0.00015 0.81160 A74 0.82058 0.00040 0.00000 -0.00002 -0.00002 0.82056 A75 2.24179 0.00050 0.00000 -0.00082 -0.00082 2.24097 A76 0.72371 0.00036 0.00000 0.00006 0.00006 0.72376 A77 2.15945 0.00044 0.00000 -0.00024 -0.00024 2.15920 A78 1.40780 0.00025 0.00000 0.00094 0.00094 1.40874 A79 1.51218 0.00015 0.00000 -0.00110 -0.00110 1.51108 A80 2.07452 0.00062 0.00000 0.00081 0.00081 2.07532 A81 1.48456 0.00009 0.00000 -0.00057 -0.00057 1.48399 A82 2.09051 -0.00010 0.00000 -0.00016 -0.00016 2.09035 A83 2.09472 -0.00021 0.00000 0.00031 0.00031 2.09503 A84 2.00707 -0.00007 0.00000 0.00005 0.00005 2.00712 D1 -0.25005 -0.00053 0.00000 -0.00131 -0.00131 -0.25137 D2 -2.92452 0.00043 0.00000 -0.00182 -0.00182 -2.92634 D3 1.62929 -0.00015 0.00000 -0.00211 -0.00211 1.62718 D4 -3.11970 -0.00003 0.00000 0.00036 0.00036 -3.11934 D5 0.48902 0.00093 0.00000 -0.00015 -0.00015 0.48888 D6 -1.24036 0.00035 0.00000 -0.00043 -0.00043 -1.24079 D7 -2.27564 -0.00059 0.00000 0.00036 0.00036 -2.27528 D8 1.33308 0.00037 0.00000 -0.00015 -0.00015 1.33294 D9 -0.39630 -0.00021 0.00000 -0.00043 -0.00043 -0.39673 D10 -1.93378 -0.00044 0.00000 0.00039 0.00039 -1.93339 D11 1.67494 0.00052 0.00000 -0.00012 -0.00012 1.67482 D12 -0.05444 -0.00006 0.00000 -0.00040 -0.00040 -0.05484 D13 2.92487 -0.00044 0.00000 0.00149 0.00149 2.92636 D14 0.24948 0.00053 0.00000 0.00186 0.00186 0.25134 D15 -1.62906 0.00015 0.00000 0.00187 0.00187 -1.62719 D16 -0.48867 -0.00093 0.00000 -0.00018 -0.00018 -0.48886 D17 3.11913 0.00004 0.00000 0.00018 0.00018 3.11931 D18 1.24058 -0.00035 0.00000 0.00020 0.00020 1.24078 D19 -1.33263 -0.00038 0.00000 -0.00028 -0.00028 -1.33291 D20 2.27517 0.00059 0.00000 0.00008 0.00008 2.27525 D21 0.39663 0.00021 0.00000 0.00010 0.00010 0.39673 D22 -1.67444 -0.00053 0.00000 -0.00036 -0.00036 -1.67480 D23 1.93336 0.00044 0.00000 0.00001 0.00001 1.93337 D24 0.05482 0.00006 0.00000 0.00002 0.00002 0.05484 D25 2.46591 0.00000 0.00000 0.00090 0.00090 2.46681 D26 1.45088 -0.00013 0.00000 0.00098 0.00098 1.45186 D27 1.99258 0.00000 0.00000 0.00058 0.00058 1.99316 D28 -1.66787 0.00005 0.00000 0.00028 0.00028 -1.66759 D29 -2.68290 -0.00009 0.00000 0.00036 0.00036 -2.68254 D30 -2.14120 0.00004 0.00000 -0.00004 -0.00004 -2.14124 D31 -2.08159 0.00013 0.00000 0.00006 0.00006 -2.08153 D32 -3.09662 0.00000 0.00000 0.00013 0.00013 -3.09649 D33 -2.55492 0.00013 0.00000 -0.00027 -0.00027 -2.55519 D34 -2.53634 0.00008 0.00000 -0.00004 -0.00004 -2.53639 D35 2.73181 -0.00005 0.00000 0.00004 0.00004 2.73184 D36 -3.00968 0.00008 0.00000 -0.00036 -0.00036 -3.01004 D37 -2.42597 0.00004 0.00000 -0.00013 -0.00013 -2.42610 D38 2.42591 -0.00002 0.00000 0.00020 0.00020 2.42611 D39 3.14141 0.00000 0.00000 0.00018 0.00018 -3.14159 D40 3.14142 0.00002 0.00000 0.00017 0.00017 3.14159 D41 1.71012 -0.00004 0.00000 0.00050 0.00050 1.71062 D42 2.42562 -0.00002 0.00000 0.00048 0.00048 2.42610 D43 -1.70994 0.00006 0.00000 -0.00067 -0.00067 -1.71062 D44 -3.14125 0.00000 0.00000 -0.00034 -0.00034 -3.14159 D45 -2.42574 0.00002 0.00000 -0.00036 -0.00036 -2.42610 D46 -1.45091 0.00013 0.00000 -0.00095 -0.00095 -1.45186 D47 -2.46584 0.00001 0.00000 -0.00097 -0.00097 -2.46681 D48 -1.99288 0.00000 0.00000 -0.00027 -0.00027 -1.99315 D49 2.68283 0.00009 0.00000 -0.00030 -0.00030 2.68253 D50 1.66791 -0.00003 0.00000 -0.00032 -0.00032 1.66758 D51 2.14086 -0.00004 0.00000 0.00038 0.00038 2.14124 D52 3.09678 0.00001 0.00000 -0.00029 -0.00029 3.09648 D53 2.08185 -0.00011 0.00000 -0.00032 -0.00032 2.08153 D54 2.55480 -0.00012 0.00000 0.00038 0.00038 2.55519 D55 -2.73164 0.00005 0.00000 -0.00021 -0.00021 -2.73185 D56 2.53662 -0.00007 0.00000 -0.00023 -0.00023 2.53639 D57 3.00957 -0.00008 0.00000 0.00047 0.00047 3.01004 D58 2.55467 -0.00013 0.00000 0.00052 0.00052 2.55518 D59 3.00943 -0.00008 0.00000 0.00061 0.00061 3.01004 D60 2.14093 -0.00004 0.00000 0.00030 0.00030 2.14124 D61 -1.99281 0.00000 0.00000 -0.00034 -0.00034 -1.99315 D62 2.08183 -0.00013 0.00000 -0.00029 -0.00029 2.08153 D63 2.53659 -0.00008 0.00000 -0.00020 -0.00020 2.53638 D64 1.66809 -0.00004 0.00000 -0.00051 -0.00051 1.66759 D65 -2.46565 0.00000 0.00000 -0.00116 -0.00116 -2.46681 D66 3.09680 0.00001 0.00000 -0.00032 -0.00032 3.09648 D67 -2.73162 0.00005 0.00000 -0.00023 -0.00023 -2.73185 D68 2.68307 0.00009 0.00000 -0.00054 -0.00054 2.68254 D69 -1.45067 0.00013 0.00000 -0.00118 -0.00118 -1.45185 D70 -2.01793 -0.00014 0.00000 -0.00053 -0.00053 -2.01846 D71 -0.94725 0.00038 0.00000 0.00040 0.00040 -0.94685 D72 2.01809 0.00013 0.00000 0.00036 0.00036 2.01845 D73 -2.55478 0.00013 0.00000 -0.00040 -0.00040 -2.55518 D74 -3.00954 0.00009 0.00000 -0.00050 -0.00050 -3.01004 D75 1.99246 0.00000 0.00000 0.00070 0.00070 1.99316 D76 -2.14127 0.00004 0.00000 0.00003 0.00003 -2.14124 D77 -3.09666 0.00000 0.00000 0.00017 0.00017 -3.09649 D78 2.73177 -0.00005 0.00000 0.00007 0.00007 2.73184 D79 1.45059 -0.00013 0.00000 0.00127 0.00127 1.45186 D80 -2.68315 -0.00009 0.00000 0.00060 0.00060 -2.68255 D81 -2.08155 0.00013 0.00000 0.00002 0.00002 -2.08153 D82 -2.53630 0.00009 0.00000 -0.00008 -0.00008 -2.53639 D83 2.46570 0.00000 0.00000 0.00111 0.00111 2.46681 D84 -1.66804 0.00004 0.00000 0.00045 0.00045 -1.66759 D85 -2.01821 -0.00012 0.00000 -0.00024 -0.00024 -2.01845 D86 0.39633 0.00020 0.00000 0.00039 0.00039 0.39672 D87 0.05454 0.00006 0.00000 0.00029 0.00029 0.05483 D88 -1.62973 0.00015 0.00000 0.00253 0.00253 -1.62720 D89 1.23978 -0.00034 0.00000 0.00098 0.00098 1.24077 D90 2.27556 0.00059 0.00000 -0.00030 -0.00030 2.27526 D91 1.93377 0.00045 0.00000 -0.00039 -0.00039 1.93337 D92 0.24950 0.00053 0.00000 0.00184 0.00184 0.25134 D93 3.11901 0.00004 0.00000 0.00029 0.00029 3.11931 D94 -1.33215 -0.00039 0.00000 -0.00075 -0.00075 -1.33291 D95 -1.67394 -0.00053 0.00000 -0.00085 -0.00085 -1.67479 D96 2.92497 -0.00044 0.00000 0.00139 0.00139 2.92636 D97 -0.48870 -0.00093 0.00000 -0.00016 -0.00016 -0.48886 D98 -0.39599 -0.00019 0.00000 -0.00073 -0.00073 -0.39672 D99 1.33265 0.00038 0.00000 0.00029 0.00029 1.33293 D100 -2.27607 -0.00058 0.00000 0.00079 0.00079 -2.27528 D101 -0.05415 -0.00005 0.00000 -0.00068 -0.00068 -0.05484 D102 1.67448 0.00053 0.00000 0.00033 0.00033 1.67482 D103 -1.93423 -0.00043 0.00000 0.00084 0.00084 -1.93340 D104 -1.23954 0.00035 0.00000 -0.00124 -0.00124 -1.24077 D105 0.48910 0.00093 0.00000 -0.00022 -0.00022 0.48888 D106 -3.11962 -0.00003 0.00000 0.00028 0.00028 -3.11933 D107 1.62997 -0.00014 0.00000 -0.00278 -0.00278 1.62719 D108 -2.92458 0.00044 0.00000 -0.00176 -0.00176 -2.92634 D109 -0.25011 -0.00052 0.00000 -0.00126 -0.00126 -0.25137 Item Value Threshold Converged? 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.00001160,0.00001939,0.00002104,0.00000314,0.00001279,0.00000547,-0.00 018229,0.01127705,0.00004553,-0.00000657,0.00000144,0.00000585,0.00000 652,-0.00001121,0.00002016,0.00000623,0.00000870,-0.00001096,0.0002014 0,-0.01128165,-0.00006052,-0.00001525,0.00003180,-0.00000259,-0.000007 58,0.00007606,-0.00001985,-0.00000296,-0.00008693,0.00000842,0.0001959 7,-0.01130618,-0.00006377,0.00001136,0.00001704,-0.00000304,-0.0000101 4,-0.00002633,-0.00001071|||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 16:37:47 2011.