Entering Link 1 = C:\G09W\l1.exe PID= 5048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\TS\Boat\boat_ts_QST2_redo.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=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; 1/5=1,18=20,27=202/3(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; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.87195 -3.01144 0.31237 C -0.90597 -2.1306 0.46471 C -0.47552 -1.13443 -0.5837 C -0.87097 0.18981 0.12413 C -1.48108 -0.07251 1.47903 C -2.72789 0.19376 1.80578 H -2.14885 -3.69013 1.09649 H -0.37395 -2.07898 1.39962 H -0.82537 -0.52616 2.20292 H -3.41159 0.64599 1.11087 H -3.11722 -0.02573 2.78169 H -2.42499 -3.09289 -0.60544 H 0.59098 -1.16963 -0.78314 H -0.99248 -1.26713 -1.52809 H -1.57188 0.73588 -0.49818 H 0.02071 0.7997 0.23079 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.76569 -0.69171 -0.5837 C -1.19614 -1.68788 0.46471 C -2.16212 -2.56872 0.31237 C -3.01807 0.63649 1.80578 C -1.77126 0.37022 1.47903 C -1.16115 0.63254 0.12413 H 0.30081 -0.7269 -0.78314 H -0.66413 -1.63625 1.39962 H -1.11554 -0.08343 2.20292 H -1.86205 1.17861 -0.49818 H -0.26946 1.24242 0.23079 H -1.28265 -0.82441 -1.52809 H -2.43903 -3.24741 1.09649 H -2.71516 -2.65017 -0.60544 H -3.70176 1.08872 1.11087 H -3.40739 0.41699 2.78169 Iteration 1 RMS(Cart)= 0.08350008 RMS(Int)= 1.15352580 Iteration 2 RMS(Cart)= 0.06320450 RMS(Int)= 1.13857952 Iteration 3 RMS(Cart)= 0.06136717 RMS(Int)= 1.12792683 Iteration 4 RMS(Cart)= 0.06001876 RMS(Int)= 1.12019110 Iteration 5 RMS(Cart)= 0.05053970 RMS(Int)= 1.11433447 Iteration 6 RMS(Cart)= 0.04525522 RMS(Int)= 1.11019564 Iteration 7 RMS(Cart)= 0.04234391 RMS(Int)= 1.10747151 Iteration 8 RMS(Cart)= 0.03884853 RMS(Int)= 1.10586610 Iteration 9 RMS(Cart)= 0.03581710 RMS(Int)= 1.10513539 Iteration 10 RMS(Cart)= 0.03308600 RMS(Int)= 1.10509401 Iteration 11 RMS(Cart)= 0.00784711 RMS(Int)= 1.10511797 Iteration 12 RMS(Cart)= 0.00255753 RMS(Int)= 1.10510071 Iteration 13 RMS(Cart)= 0.00132435 RMS(Int)= 1.10508298 Iteration 14 RMS(Cart)= 0.00076928 RMS(Int)= 1.10506832 Iteration 15 RMS(Cart)= 0.00047164 RMS(Int)= 1.10505654 Iteration 16 RMS(Cart)= 0.00030037 RMS(Int)= 1.10504707 Iteration 17 RMS(Cart)= 0.00019847 RMS(Int)= 1.10503937 Iteration 18 RMS(Cart)= 0.00013718 RMS(Int)= 1.10503300 Iteration 19 RMS(Cart)= 0.00010046 RMS(Int)= 1.10502758 Iteration 20 RMS(Cart)= 0.00007863 RMS(Int)= 1.10502285 Iteration 21 RMS(Cart)= 0.00006553 RMS(Int)= 1.10501860 Iteration 22 RMS(Cart)= 0.00005727 RMS(Int)= 1.10501468 Iteration 23 RMS(Cart)= 0.00005158 RMS(Int)= 1.10501101 Iteration 24 RMS(Cart)= 0.00004724 RMS(Int)= 1.10500752 Iteration 25 RMS(Cart)= 0.00004364 RMS(Int)= 1.10500417 Iteration 26 RMS(Cart)= 0.00004048 RMS(Int)= 1.10500093 Iteration 27 RMS(Cart)= 0.00003762 RMS(Int)= 1.10499780 Iteration 28 RMS(Cart)= 0.00003499 RMS(Int)= 1.10499475 Iteration 29 RMS(Cart)= 0.00003256 RMS(Int)= 1.10499180 Iteration 30 RMS(Cart)= 0.00003030 RMS(Int)= 1.10498893 Iteration 31 RMS(Cart)= 0.00002821 RMS(Int)= 1.10498616 Iteration 32 RMS(Cart)= 0.00002627 RMS(Int)= 1.10498347 Iteration 33 RMS(Cart)= 0.00002447 RMS(Int)= 1.10498087 Iteration 34 RMS(Cart)= 0.00002280 RMS(Int)= 1.10497836 Iteration 35 RMS(Cart)= 0.00002125 RMS(Int)= 1.10497594 Iteration 36 RMS(Cart)= 0.00001981 RMS(Int)= 1.10497361 Iteration 37 RMS(Cart)= 0.00001848 RMS(Int)= 1.10497137 Iteration 38 RMS(Cart)= 0.00001725 RMS(Int)= 1.10496922 Iteration 39 RMS(Cart)= 0.00001610 RMS(Int)= 1.10496715 Iteration 40 RMS(Cart)= 0.00001504 RMS(Int)= 1.10496518 Iteration 41 RMS(Cart)= 0.00001405 RMS(Int)= 1.10496328 Iteration 42 RMS(Cart)= 0.00001314 RMS(Int)= 1.10496147 Iteration 43 RMS(Cart)= 0.00001228 RMS(Int)= 1.10495974 Iteration 44 RMS(Cart)= 0.00001149 RMS(Int)= 1.10495809 Iteration 45 RMS(Cart)= 0.00001075 RMS(Int)= 1.10495652 Iteration 46 RMS(Cart)= 0.00001006 RMS(Int)= 1.10495502 Iteration 47 RMS(Cart)= 0.00000942 RMS(Int)= 1.10495359 Iteration 48 RMS(Cart)= 0.00000882 RMS(Int)= 1.10495223 Iteration 49 RMS(Cart)= 0.00000827 RMS(Int)= 1.10495093 Iteration 50 RMS(Cart)= 0.00000775 RMS(Int)= 1.10494970 Iteration 51 RMS(Cart)= 0.00000726 RMS(Int)= 1.10494853 Iteration 52 RMS(Cart)= 0.00000681 RMS(Int)= 1.10494742 Iteration 53 RMS(Cart)= 0.00000638 RMS(Int)= 1.10494637 Iteration 54 RMS(Cart)= 0.00000599 RMS(Int)= 1.10494537 Iteration 55 RMS(Cart)= 0.00000562 RMS(Int)= 1.10494442 Iteration 56 RMS(Cart)= 0.00000527 RMS(Int)= 1.10494352 Iteration 57 RMS(Cart)= 0.00000494 RMS(Int)= 1.10494267 Iteration 58 RMS(Cart)= 0.00000464 RMS(Int)= 1.10494186 Iteration 59 RMS(Cart)= 0.00000435 RMS(Int)= 1.10494110 Iteration 60 RMS(Cart)= 0.00000409 RMS(Int)= 1.10494037 Iteration 61 RMS(Cart)= 0.00000384 RMS(Int)= 1.10493969 Iteration 62 RMS(Cart)= 0.00000360 RMS(Int)= 1.10493904 Iteration 63 RMS(Cart)= 0.00000338 RMS(Int)= 1.10493842 Iteration 64 RMS(Cart)= 0.00000318 RMS(Int)= 1.10493784 Iteration 65 RMS(Cart)= 0.00000298 RMS(Int)= 1.10493730 Iteration 66 RMS(Cart)= 0.00000280 RMS(Int)= 1.10493678 Iteration 67 RMS(Cart)= 0.00000263 RMS(Int)= 1.10493629 Iteration 68 RMS(Cart)= 0.00000247 RMS(Int)= 1.10493583 Iteration 69 RMS(Cart)= 0.00000232 RMS(Int)= 1.10493539 Iteration 70 RMS(Cart)= 0.00000218 RMS(Int)= 1.10493498 Iteration 71 RMS(Cart)= 0.00000205 RMS(Int)= 1.10493459 Iteration 72 RMS(Cart)= 0.00000193 RMS(Int)= 1.10493422 Iteration 73 RMS(Cart)= 0.00000181 RMS(Int)= 1.10493387 Iteration 74 RMS(Cart)= 0.00000170 RMS(Int)= 1.10493354 Iteration 75 RMS(Cart)= 0.00000160 RMS(Int)= 1.10493324 Iteration 76 RMS(Cart)= 0.00000150 RMS(Int)= 1.10493294 Iteration 77 RMS(Cart)= 0.00000141 RMS(Int)= 1.10493267 Iteration 78 RMS(Cart)= 0.00000133 RMS(Int)= 1.10493241 Iteration 79 RMS(Cart)= 0.00000125 RMS(Int)= 1.10493217 Iteration 80 RMS(Cart)= 0.00000117 RMS(Int)= 1.10493194 Iteration 81 RMS(Cart)= 0.00000110 RMS(Int)= 1.10493172 Iteration 82 RMS(Cart)= 0.00000103 RMS(Int)= 1.10493151 Iteration 83 RMS(Cart)= 0.00000097 RMS(Int)= 1.10493132 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 1.10493114 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 1.10493097 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 1.10493081 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 1.10493065 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 1.10493051 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 1.10493038 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 1.10493025 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 1.10493013 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 1.10493002 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6753 0.1822 0.1881 1.0329 2 6.8751 4.9502 -1.9704 -1.9249 0.9769 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6781 -0.1822 -0.1733 0.9517 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.8592 1.9704 1.9249 0.9769 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6647 -0.1822 -0.1867 1.0249 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6573 0.1822 0.1702 0.9344 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.0878 1.4912 0.3288 0.4035 1.2271 18 2.1270 2.1682 -0.0797 0.0412 -0.5170 19 2.1262 2.0997 -0.0784 -0.0265 0.3386 20 1.7686 1.2093 0.0861 -0.5593 -6.4947 21 1.8716 1.9090 0.0444 0.0374 0.8419 22 2.0300 2.0054 -0.0750 -0.0246 0.3275 23 2.1783 2.1663 0.0000 -0.0119 24 2.0888 2.0591 -0.0364 -0.0297 0.8154 25 2.0160 2.0563 0.0364 0.0404 1.1082 26 1.7453 1.4894 -0.3288 -0.2559 0.7784 27 1.9676 2.0552 0.0797 0.0875 1.0988 28 1.9695 2.0485 0.0784 0.0790 1.0084 29 1.9408 1.8985 -0.0861 -0.0422 0.4906 30 1.9604 1.9387 -0.0444 -0.0217 0.4881 31 1.8800 1.9678 0.0750 0.0879 1.1714 32 1.9434 1.5559 -0.4498 -0.3875 0.8614 33 1.9096 1.8737 -0.0405 -0.0359 0.8864 34 1.8910 1.9411 -0.0190 0.0501 -2.6340 35 1.9192 2.0382 0.1035 0.1190 1.1498 36 1.9194 2.0449 0.1038 0.1256 1.2097 37 1.8800 1.9595 0.0750 0.0795 1.0602 38 2.1783 2.1673 0.0000 -0.0109 39 2.0160 2.0562 0.0364 0.0402 1.1048 40 2.0888 2.0588 -0.0364 -0.0301 0.8252 41 1.0437 1.5196 0.4498 0.4759 1.0580 42 1.8286 1.8587 0.0405 0.0300 0.7420 43 1.8529 1.2275 0.0190 -0.6255 -32.8739 44 2.1262 2.0905 -0.1035 -0.0357 0.3446 45 2.1270 2.1562 -0.1038 0.0292 -0.2812 46 2.0300 2.0273 -0.0750 -0.0027 0.0359 47 -1.6201 -1.7100 1.8107 -0.0900 -0.0497 48 1.5027 1.4901 -1.3124 -0.0126 0.0096 49 -3.1260 -2.7763 0.4533 0.3497 0.7715 50 -0.0033 0.4238 0.4718 0.4271 0.9052 51 0.0191 0.2065 -0.0519 0.1874 -3.6125 52 -3.1414 -2.8766 3.1082 0.2648 0.0852 53 -0.0398 -0.0183 0.0199 0.0216 1.0822 54 2.0287 2.0801 -2.0769 0.0514 -0.0247 55 -2.0969 -2.2399 2.1049 -0.1430 -0.0679 56 2.0579 2.2385 -2.0700 0.1805 -0.0872 57 -2.1567 -1.9463 2.1163 0.2104 0.0994 58 0.0009 0.0168 0.0150 0.0160 1.0671 59 -2.0894 -2.1225 2.0911 -0.0331 -0.0158 60 -0.0209 -0.0241 -0.0058 -0.0033 61 2.1367 1.9390 -2.1071 -0.1977 0.0938 62 2.0013 1.7248 -1.8107 -0.2766 0.1528 63 -2.2195 -2.6597 -0.4533 -0.4403 0.9713 64 -0.0847 -0.2187 0.0519 -0.1340 -2.5830 65 -1.1221 -1.4752 1.3124 -0.3532 -0.2691 66 0.9403 0.4234 -0.4718 -0.5169 1.0955 67 3.0750 2.8644 -3.1082 -0.2106 0.0678 68 0.0000 -0.0105 -0.0199 -0.0105 0.5256 69 -2.1251 -2.0677 2.0769 0.0574 0.0276 70 2.1129 2.0656 -2.1049 -0.0473 0.0225 71 -2.0821 -2.0658 2.0700 0.0164 0.0079 72 2.0759 2.1602 -2.1163 0.0843 -0.0398 73 0.0308 0.0103 -0.0150 -0.0205 1.3680 74 2.0927 2.0416 -2.0911 -0.0511 0.0244 75 -0.0324 -0.0156 0.0058 0.0168 76 -2.0776 -2.1655 2.1071 -0.0879 -0.0417 77 -2.0013 -1.6407 1.7696 0.3607 0.2038 78 1.1221 1.5476 -1.3535 0.4255 -0.3144 79 0.1182 0.2629 -0.0686 0.1447 -2.1084 80 -3.0416 -2.8320 3.0915 0.2096 0.0678 81 2.1856 2.6611 0.4702 0.4755 1.0112 82 -0.9742 -0.4338 0.4887 0.5404 1.1057 83 1.5378 1.6373 -1.7696 0.0995 -0.0562 84 -0.0191 -0.2364 0.0686 -0.2173 -3.1662 85 3.1260 2.7543 -0.4702 -0.3717 0.7905 86 -1.5849 -1.5511 1.3535 0.0339 0.0250 87 3.1414 2.8585 -3.0915 -0.2829 0.0915 88 0.0033 -0.4340 -0.4887 -0.4374 0.8949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4157 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.6195 3.6382 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4172 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.5714 1.5528 3.6382 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4101 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4062 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 85.4412 62.3252 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 124.2274 121.8675 112.7375 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.302 121.8227 112.8417 estimate D2E/DX2 ! ! A4 A(6,1,7) 69.2876 101.3315 111.1992 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.3761 107.2341 112.3225 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.9022 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.122 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.9782 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.8188 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 85.337 100.0 62.3252 estimate D2E/DX2 ! ! A11 A(2,3,13) 117.7537 112.7375 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 117.3698 112.8417 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7788 111.1992 101.3315 estimate D2E/DX2 ! ! A14 A(4,3,14) 111.0806 112.3225 107.2341 estimate D2E/DX2 ! ! A15 A(13,3,14) 112.7489 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 89.1479 111.3488 59.7999 estimate D2E/DX2 ! ! A17 A(3,4,15) 107.3558 109.4122 104.7724 estimate D2E/DX2 ! ! A18 A(3,4,16) 111.2158 108.3445 106.1643 estimate D2E/DX2 ! ! A19 A(5,4,15) 116.7804 109.9612 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 117.1669 109.9726 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 112.2709 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.1786 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.8118 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.9578 119.6796 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 87.0683 59.7999 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 106.4937 104.7724 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 70.3285 106.1643 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.7788 121.8227 109.9612 estimate D2E/DX2 ! ! A29 A(5,6,11) 123.5397 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.1554 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -97.9771 -92.8226 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 85.3748 86.0956 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.0718 -179.1081 -127.1654 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 24.2801 -0.1899 53.876 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 11.8322 1.0921 -4.854 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -164.8159 -179.9897 176.1873 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.0477 -2.283 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 119.183 116.2379 -121.7602 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -128.3367 -120.143 121.0626 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 128.254 117.91 -119.2978 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -111.5154 -123.5691 118.942 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.965 0.05 1.7648 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -121.6121 -119.7161 119.9012 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -1.3815 -1.1952 -1.8591 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 111.0988 122.424 -119.0362 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 98.8214 114.6688 -92.8226 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -152.3915 -127.1654 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -12.5333 -4.854 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -84.5256 -64.2899 86.0956 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 24.2615 53.876 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 164.1198 176.1873 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.6 0.0 -2.283 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -118.4701 -121.7602 116.2379 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 118.3509 121.0626 -120.143 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -118.359 -119.2978 117.91 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 123.7709 118.942 -123.5691 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.5919 1.7648 0.05 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 116.9745 119.9012 -119.7161 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.8956 -1.8591 -1.1952 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -124.0746 -119.0362 122.424 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -94.0043 -114.6688 88.1074 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 88.6719 64.2899 -90.8108 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 15.0629 6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -162.261 -174.2691 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 152.4696 125.2258 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -24.8543 -55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 93.8091 88.1074 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -13.542 -1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 157.8106 179.1081 125.2258 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -88.8706 -90.8108 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 163.7782 179.9897 -174.2691 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -24.8691 0.1899 -55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121754 -2.639175 0.552859 2 6 0 -0.813786 -2.115012 0.416286 3 6 0 -0.306793 -1.544091 -0.777619 4 6 0 -0.873551 0.715737 0.310484 5 6 0 -1.363135 0.025864 1.438682 6 6 0 -2.712079 -0.323952 1.626769 7 1 0 -2.626238 -2.774058 1.497612 8 1 0 -0.144563 -2.201741 1.255561 9 1 0 -0.665799 -0.211173 2.224366 10 1 0 -3.473045 0.118780 1.001719 11 1 0 -3.036288 -1.120427 2.279281 12 1 0 -2.738949 -2.797532 -0.318784 13 1 0 0.758595 -1.591843 -0.944721 14 1 0 -0.878294 -1.694196 -1.681292 15 1 0 -1.604940 1.201400 -0.317984 16 1 0 0.012613 1.316930 0.446624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415690 0.000000 3 C 2.502691 1.417181 0.000000 4 C 3.587783 2.833356 2.571382 0.000000 5 C 2.909057 2.435247 2.914208 1.410123 0.000000 6 C 2.619546 2.876922 3.613201 2.488724 1.406200 7 H 1.079470 2.211015 3.474092 4.081649 3.072209 8 H 2.143460 1.076924 2.143045 3.152185 2.545717 9 H 3.287694 2.629764 3.304160 2.136649 1.076924 10 H 3.103832 3.521962 3.994538 2.755274 2.156684 11 H 2.474570 3.065855 4.119984 3.453273 2.195457 12 H 1.079708 2.170809 2.774351 4.027251 3.599044 13 H 3.411167 2.144394 1.079470 3.092631 3.577614 14 H 2.725915 2.140346 1.079708 3.126495 3.595541 15 H 3.971835 3.487644 3.071509 1.079708 2.127493 16 H 4.496396 3.530168 3.128296 1.079470 2.131599 6 7 8 9 10 6 C 0.000000 7 H 2.455009 0.000000 8 H 3.202502 2.558289 0.000000 9 H 2.134737 3.307547 2.274342 0.000000 10 H 1.079708 3.054751 4.065469 3.079669 0.000000 11 H 1.079470 1.874472 3.252586 2.539483 1.832636 12 H 3.147141 1.820041 3.092631 4.177896 3.284433 13 H 4.501743 4.338169 2.455384 3.738752 4.962019 14 H 4.022885 3.785082 3.069376 4.183142 4.149478 15 H 2.708232 4.488174 4.023693 3.056287 2.530514 16 H 3.392519 4.980392 3.613880 2.440433 3.727400 11 12 13 14 15 11 H 0.000000 12 H 3.106611 0.000000 13 H 5.001756 3.752106 0.000000 14 H 4.546679 2.556525 1.797892 0.000000 15 H 3.766354 4.156613 3.712317 3.281935 0.000000 16 H 4.312209 5.008568 3.309576 3.793234 1.792889 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 -1.281984 1.278933 -0.160827 2 6 0 -1.193657 0.011803 0.464281 3 6 0 -1.336108 -1.222536 -0.217272 4 6 0 1.234687 -1.277431 -0.220504 5 6 0 1.241073 -0.035336 0.447034 6 6 0 1.336328 1.209138 -0.200738 7 1 0 -0.869528 2.188331 0.249209 8 1 0 -1.061462 -0.016364 1.532689 9 1 0 1.212701 -0.043313 1.523554 10 1 0 1.628325 1.252112 -1.239323 11 1 0 1.004223 2.137369 0.238977 12 1 0 -1.653516 1.363295 -1.171082 13 1 0 -1.701039 -2.068314 0.345525 14 1 0 -1.725153 -1.191678 -1.223980 15 1 0 1.555549 -1.277326 -1.251433 16 1 0 1.607864 -2.131534 0.324017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2992487 3.2558263 2.1342732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.4326050106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.515329103 A.U. after 15 cycles Convg = 0.4455D-08 -V/T = 2.0037 ********************************************************************** 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 -- -11.18320 -11.18065 -11.17596 -11.17532 -11.17326 Alpha occ. eigenvalues -- -11.17013 -1.07431 -1.03342 -0.92303 -0.88582 Alpha occ. eigenvalues -- -0.77279 -0.73720 -0.65852 -0.62256 -0.59442 Alpha occ. eigenvalues -- -0.57631 -0.55551 -0.51375 -0.51205 -0.48621 Alpha occ. eigenvalues -- -0.45470 -0.29678 -0.25612 Alpha virt. eigenvalues -- 0.06906 0.15144 0.25875 0.29363 0.29454 Alpha virt. eigenvalues -- 0.31823 0.33034 0.34164 0.34773 0.36248 Alpha virt. eigenvalues -- 0.37090 0.41858 0.44928 0.50746 0.55732 Alpha virt. eigenvalues -- 0.57108 0.60782 0.84021 0.85616 0.95069 Alpha virt. eigenvalues -- 0.97190 1.00278 1.01207 1.01571 1.03618 Alpha virt. eigenvalues -- 1.04654 1.05910 1.10886 1.13330 1.18811 Alpha virt. eigenvalues -- 1.23133 1.23792 1.26232 1.30613 1.32313 Alpha virt. eigenvalues -- 1.34447 1.36134 1.37349 1.37716 1.39797 Alpha virt. eigenvalues -- 1.43679 1.45733 1.51600 1.58925 1.59688 Alpha virt. eigenvalues -- 1.76024 1.84852 1.96152 2.03841 2.32369 Alpha virt. eigenvalues -- 2.74467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278757 0.488732 -0.080235 -0.008410 -0.021722 0.007104 2 C 0.488732 5.370451 0.401366 -0.023692 -0.147879 -0.021431 3 C -0.080235 0.401366 5.233927 0.122219 -0.020467 -0.007903 4 C -0.008410 -0.023692 0.122219 5.242025 0.398242 -0.084077 5 C -0.021722 -0.147879 -0.020467 0.398242 5.397705 0.486054 6 C 0.007104 -0.021431 -0.007903 -0.084077 0.486054 5.273499 7 H 0.384796 -0.044133 0.002093 -0.000008 0.001468 -0.003137 8 H -0.039170 0.401349 -0.039536 -0.001023 -0.004757 0.000247 9 H 0.000333 -0.004734 -0.000497 -0.040165 0.401927 -0.040100 10 H 0.000340 0.000076 -0.000088 0.000225 -0.051131 0.392551 11 H -0.003128 0.001613 -0.000002 0.002225 -0.045818 0.384972 12 H 0.392007 -0.049639 0.000291 -0.000073 0.000194 0.000526 13 H 0.002673 -0.049626 0.383806 -0.003535 0.000047 0.000042 14 H 0.000412 -0.054526 0.390509 -0.001214 0.000293 0.000088 15 H 0.000107 0.000199 -0.001563 0.391322 -0.056499 0.000266 16 H 0.000043 0.000128 -0.003245 0.384296 -0.051451 0.002950 7 8 9 10 11 12 1 C 0.384796 -0.039170 0.000333 0.000340 -0.003128 0.392007 2 C -0.044133 0.401349 -0.004734 0.000076 0.001613 -0.049639 3 C 0.002093 -0.039536 -0.000497 -0.000088 -0.000002 0.000291 4 C -0.000008 -0.001023 -0.040165 0.000225 0.002225 -0.000073 5 C 0.001468 -0.004757 0.401927 -0.051131 -0.045818 0.000194 6 C -0.003137 0.000247 -0.040100 0.392551 0.384972 0.000526 7 H 0.476804 -0.000659 -0.000033 0.000052 0.000274 -0.025782 8 H -0.000659 0.452822 0.000898 0.000006 -0.000021 0.001810 9 H -0.000033 0.000898 0.455755 0.001904 -0.000747 0.000004 10 H 0.000052 0.000006 0.001904 0.468064 -0.024153 -0.000064 11 H 0.000274 -0.000021 -0.000747 -0.024153 0.473352 0.000054 12 H -0.025782 0.001810 0.000004 -0.000064 0.000054 0.472060 13 H -0.000047 -0.001627 0.000002 0.000000 0.000000 0.000027 14 H 0.000039 0.002191 0.000008 0.000005 -0.000002 0.001723 15 H -0.000001 0.000015 0.002364 0.001869 0.000041 0.000005 16 H 0.000000 0.000010 -0.001940 0.000024 -0.000051 0.000000 13 14 15 16 1 C 0.002673 0.000412 0.000107 0.000043 2 C -0.049626 -0.054526 0.000199 0.000128 3 C 0.383806 0.390509 -0.001563 -0.003245 4 C -0.003535 -0.001214 0.391322 0.384296 5 C 0.000047 0.000293 -0.056499 -0.051451 6 C 0.000042 0.000088 0.000266 0.002950 7 H -0.000047 0.000039 -0.000001 0.000000 8 H -0.001627 0.002191 0.000015 0.000010 9 H 0.000002 0.000008 0.002364 -0.001940 10 H 0.000000 0.000005 0.001869 0.000024 11 H 0.000000 -0.000002 0.000041 -0.000051 12 H 0.000027 0.001723 0.000005 0.000000 13 H 0.490478 -0.028401 -0.000007 0.000110 14 H -0.028401 0.483606 0.000051 -0.000006 15 H -0.000007 0.000051 0.487204 -0.028927 16 H 0.000110 -0.000006 -0.028927 0.494419 Mulliken atomic charges: 1 1 C -0.402639 2 C -0.268255 3 C -0.380678 4 C -0.378358 5 C -0.286206 6 C -0.391649 7 H 0.208274 8 H 0.227446 9 H 0.225021 10 H 0.210320 11 H 0.211391 12 H 0.206856 13 H 0.206058 14 H 0.205222 15 H 0.203555 16 H 0.203640 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012492 2 C -0.040808 3 C 0.030603 4 C 0.028837 5 C -0.061185 6 C 0.030062 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 641.3954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0292 Y= 0.1931 Z= 0.0279 Tot= 0.1973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0071 YY= -37.1432 ZZ= -36.5754 XY= 0.3084 XZ= 0.2562 YZ= -0.9307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0985 YY= 1.7654 ZZ= 2.3332 XY= 0.3084 XZ= 0.2562 YZ= -0.9307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0632 YYY= 3.8717 ZZZ= 0.2098 XYY= 0.5163 XXY= -8.0968 XXZ= -5.7963 XZZ= 0.3468 YZZ= -0.1399 YYZ= 0.9319 XYZ= 0.3516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -490.7955 YYYY= -330.2776 ZZZZ= -92.7104 XXXY= 1.7555 XXXZ= 2.1412 YYYX= 0.8117 YYYZ= -3.7146 ZZZX= 0.3653 ZZZY= -1.5203 XXYY= -128.1616 XXZZ= -83.4115 YYZZ= -73.4608 XXYZ= -4.6313 YYXZ= 0.5600 ZZXY= 0.2192 N-N= 2.204326050106D+02 E-N=-9.785439437630D+02 KE= 2.306721386212D+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 0.042537365 0.039920806 -0.009477541 2 6 -0.038045061 -0.066151752 -0.025988720 3 6 -0.008679696 -0.011345463 0.024739757 4 6 -0.010547392 -0.004943316 0.016616497 5 6 -0.058514524 0.035631439 0.023112954 6 6 0.048594976 0.000337290 -0.024371619 7 1 0.016735344 -0.019777695 -0.005196556 8 1 -0.005081579 0.009419618 0.000658112 9 1 0.000463211 -0.009331545 -0.006450857 10 1 0.003878911 -0.006366525 -0.002200293 11 1 0.003036663 0.022887215 0.013083782 12 1 0.002016489 0.007228917 0.001970242 13 1 -0.002224861 0.014405358 0.005129863 14 1 -0.003470693 0.011944359 0.003692494 15 1 0.002671006 -0.010541350 -0.007037359 16 1 0.006629840 -0.013317356 -0.008280756 ------------------------------------------------------------------- Cartesian Forces: Max 0.066151752 RMS 0.021425649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069642696 RMS 0.013147569 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00617 0.01714 0.01878 0.01988 0.03113 Eigenvalues --- 0.03324 0.03503 0.03555 0.04192 0.05393 Eigenvalues --- 0.05532 0.05840 0.05990 0.06039 0.06721 Eigenvalues --- 0.07168 0.07632 0.08116 0.08274 0.08752 Eigenvalues --- 0.08953 0.10529 0.11116 0.12345 0.15970 Eigenvalues --- 0.15979 0.17416 0.21996 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.39413 0.41462 Eigenvalues --- 0.43275 0.438591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D11 D15 D14 D10 1 0.26083 0.24853 0.24686 0.23456 0.22250 D9 D29 D26 D30 D13 1 0.21873 0.21724 0.21118 0.21068 0.20854 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05367 0.05367 -0.04685 0.06039 2 R2 -0.57038 -0.57038 0.00015 0.01714 3 R3 0.00349 0.00349 -0.00303 0.01878 4 R4 0.00290 0.00290 0.00357 0.01988 5 R5 -0.05400 -0.05400 0.00492 0.03113 6 R6 0.00000 0.00000 -0.01016 0.03324 7 R7 0.57041 0.57041 -0.00976 0.03503 8 R8 -0.00349 -0.00349 0.00136 0.03555 9 R9 -0.00290 -0.00290 0.00850 0.04192 10 R10 -0.05381 -0.05381 0.01018 0.05393 11 R11 -0.00290 -0.00290 -0.00296 0.05532 12 R12 -0.00349 -0.00349 0.00948 0.05840 13 R13 0.05319 0.05319 0.00183 0.05990 14 R14 0.00000 0.00000 0.00000 0.00617 15 R15 0.00290 0.00290 0.00129 0.06721 16 R16 0.00349 0.00349 0.00033 0.07168 17 A1 0.05838 0.05838 -0.00241 0.07632 18 A2 0.00471 0.00471 -0.00343 0.08116 19 A3 -0.01635 -0.01635 0.01251 0.08274 20 A4 -0.18968 -0.18968 -0.00138 0.08752 21 A5 0.07761 0.07761 -0.00248 0.08953 22 A6 0.00192 0.00192 -0.01341 0.10529 23 A7 -0.00015 -0.00015 0.00035 0.11116 24 A8 -0.00993 -0.00993 -0.00217 0.12345 25 A9 0.00971 0.00971 -0.00001 0.15970 26 A10 -0.12933 -0.12933 0.00039 0.15979 27 A11 0.03578 0.03578 0.00234 0.17416 28 A12 0.03503 0.03503 0.00319 0.21996 29 A13 -0.06530 -0.06530 0.00069 0.36029 30 A14 0.06246 0.06246 -0.00203 0.36030 31 A15 0.01699 0.01699 -0.00126 0.36030 32 A16 -0.16007 -0.16007 -0.00230 0.36030 33 A17 0.06154 0.06154 -0.00316 0.36057 34 A18 -0.04560 -0.04560 -0.00469 0.36058 35 A19 0.04059 0.04059 -0.00186 0.36058 36 A20 0.04878 0.04878 -0.00427 0.36058 37 A21 0.01306 0.01306 -0.00170 0.36369 38 A22 0.00313 0.00313 -0.00118 0.36369 39 A23 0.00830 0.00830 -0.01043 0.39413 40 A24 -0.01170 -0.01170 -0.00820 0.41462 41 A25 0.08495 0.08495 -0.00376 0.43275 42 A26 0.07579 0.07579 -0.04567 0.43859 43 A27 -0.21813 -0.21813 0.000001000.00000 44 A28 -0.02280 -0.02280 0.000001000.00000 45 A29 0.00893 0.00893 0.000001000.00000 46 A30 0.00422 0.00422 0.000001000.00000 47 D1 -0.12229 -0.12229 0.000001000.00000 48 D2 -0.11477 -0.11477 0.000001000.00000 49 D3 0.07787 0.07787 0.000001000.00000 50 D4 0.08540 0.08540 0.000001000.00000 51 D5 0.00066 0.00066 0.000001000.00000 52 D6 0.00819 0.00819 0.000001000.00000 53 D7 0.00038 0.00038 0.000001000.00000 54 D8 0.01162 0.01162 0.000001000.00000 55 D9 -0.04151 -0.04151 0.000001000.00000 56 D10 0.05169 0.05169 0.000001000.00000 57 D11 0.06294 0.06294 0.000001000.00000 58 D12 0.00981 0.00981 0.000001000.00000 59 D13 -0.01221 -0.01221 0.000001000.00000 60 D14 -0.00097 -0.00097 0.000001000.00000 61 D15 -0.05410 -0.05410 0.000001000.00000 62 D16 0.01941 0.01941 0.000001000.00000 63 D17 -0.11961 -0.11961 0.000001000.00000 64 D18 0.01245 0.01245 0.000001000.00000 65 D19 0.01128 0.01128 0.000001000.00000 66 D20 -0.12773 -0.12773 0.000001000.00000 67 D21 0.00433 0.00433 0.000001000.00000 68 D22 0.00413 0.00413 0.000001000.00000 69 D23 0.00738 0.00738 0.000001000.00000 70 D24 -0.02137 -0.02137 0.000001000.00000 71 D25 0.01602 0.01602 0.000001000.00000 72 D26 0.01927 0.01927 0.000001000.00000 73 D27 -0.00948 -0.00948 0.000001000.00000 74 D28 -0.00205 -0.00205 0.000001000.00000 75 D29 0.00120 0.00120 0.000001000.00000 76 D30 -0.02755 -0.02755 0.000001000.00000 77 D31 -0.00616 -0.00616 0.000001000.00000 78 D32 0.00099 0.00099 0.000001000.00000 79 D33 -0.01476 -0.01476 0.000001000.00000 80 D34 -0.00761 -0.00761 0.000001000.00000 81 D35 0.12441 0.12441 0.000001000.00000 82 D36 0.13156 0.13156 0.000001000.00000 83 D37 0.13135 0.13135 0.000001000.00000 84 D38 -0.00320 -0.00320 0.000001000.00000 85 D39 -0.08181 -0.08181 0.000001000.00000 86 D40 0.12468 0.12468 0.000001000.00000 87 D41 -0.00986 -0.00986 0.000001000.00000 88 D42 -0.08847 -0.08847 0.000001000.00000 RFO step: Lambda0=8.593224057D-02 Lambda=-1.75884695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.176 Iteration 1 RMS(Cart)= 0.04312295 RMS(Int)= 0.00092231 Iteration 2 RMS(Cart)= 0.00133559 RMS(Int)= 0.00031552 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00031552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67527 -0.06964 0.00000 0.00399 0.00389 2.67916 R2 4.95022 0.02717 0.00000 -0.17666 -0.17651 4.77371 R3 2.03990 -0.00990 0.00000 -0.00115 -0.00115 2.03876 R4 2.04035 -0.00380 0.00000 0.00007 0.00007 2.04043 R5 2.67808 -0.02498 0.00000 -0.02272 -0.02282 2.65526 R6 2.03509 -0.00340 0.00000 -0.00078 -0.00078 2.03431 R7 4.85921 -0.01182 0.00000 0.20405 0.20391 5.06312 R8 2.03990 -0.00363 0.00000 -0.00200 -0.00200 2.03791 R9 2.04035 -0.00291 0.00000 -0.00164 -0.00164 2.03872 R10 2.66475 -0.01682 0.00000 -0.02101 -0.02087 2.64387 R11 2.04035 -0.00245 0.00000 -0.00153 -0.00153 2.03882 R12 2.03990 -0.00302 0.00000 -0.00186 -0.00186 2.03805 R13 2.65733 -0.06115 0.00000 0.00605 0.00613 2.66346 R14 2.03509 -0.00235 0.00000 -0.00054 -0.00054 2.03455 R15 2.04035 -0.00407 0.00000 0.00001 0.00001 2.04036 R16 2.03990 -0.00989 0.00000 -0.00115 -0.00115 2.03876 A1 1.49123 0.00407 0.00000 0.02705 0.02702 1.51825 A2 2.16818 0.00116 0.00000 0.00006 0.00019 2.16837 A3 2.09967 0.00032 0.00000 -0.00455 -0.00501 2.09465 A4 1.20930 0.01620 0.00000 -0.05184 -0.05178 1.15752 A5 1.90897 -0.01221 0.00000 0.01872 0.01869 1.92766 A6 2.00542 0.00002 0.00000 0.00347 0.00377 2.00919 A7 2.16634 0.00356 0.00000 0.00088 0.00077 2.16711 A8 2.05911 -0.00124 0.00000 -0.00333 -0.00332 2.05579 A9 2.05633 -0.00181 0.00000 0.00317 0.00318 2.05950 A10 1.48941 0.01497 0.00000 -0.03381 -0.03416 1.45525 A11 2.05519 0.00015 0.00000 0.01478 0.01366 2.06885 A12 2.04849 -0.00199 0.00000 0.01366 0.01349 2.06198 A13 1.89855 -0.00785 0.00000 -0.03298 -0.03253 1.86602 A14 1.93872 -0.01561 0.00000 0.01049 0.01072 1.94944 A15 1.96784 0.00751 0.00000 0.00963 0.00917 1.97701 A16 1.55592 0.00921 0.00000 -0.04690 -0.04684 1.50909 A17 1.87371 -0.01390 0.00000 0.01105 0.01131 1.88502 A18 1.94108 -0.00766 0.00000 -0.02717 -0.02682 1.91427 A19 2.03820 0.00123 0.00000 0.01667 0.01632 2.05452 A20 2.04495 0.00097 0.00000 0.01963 0.01814 2.06309 A21 1.95950 0.00653 0.00000 0.00884 0.00835 1.96785 A22 2.16733 0.00193 0.00000 0.00134 0.00139 2.16872 A23 2.05620 -0.00081 0.00000 0.00306 0.00298 2.05918 A24 2.05875 -0.00071 0.00000 -0.00382 -0.00389 2.05486 A25 1.51963 0.00313 0.00000 0.03623 0.03643 1.55606 A26 1.85867 -0.01176 0.00000 0.01820 0.01822 1.87689 A27 1.22746 0.01739 0.00000 -0.06116 -0.06127 1.16619 A28 2.09053 0.00102 0.00000 -0.00614 -0.00685 2.08369 A29 2.15617 0.00147 0.00000 0.00210 0.00252 2.15869 A30 2.02729 -0.00100 0.00000 0.00295 0.00319 2.03048 D1 -1.71002 0.01715 0.00000 -0.02526 -0.02522 -1.73524 D2 1.49007 0.00674 0.00000 -0.04026 -0.04024 1.44984 D3 -2.77633 -0.00665 0.00000 0.01977 0.01980 -2.75653 D4 0.42377 -0.01706 0.00000 0.00477 0.00478 0.42855 D5 0.20651 0.00537 0.00000 0.01200 0.01195 0.21846 D6 -2.87658 -0.00503 0.00000 -0.00301 -0.00307 -2.87965 D7 -0.01828 0.00058 0.00000 0.00104 0.00093 -0.01735 D8 2.08014 0.00131 0.00000 0.00800 0.00851 2.08865 D9 -2.23990 0.00633 0.00000 -0.00419 -0.00394 -2.24383 D10 2.23846 -0.00702 0.00000 0.00752 0.00724 2.24570 D11 -1.94631 -0.00630 0.00000 0.01448 0.01482 -1.93149 D12 0.01684 -0.00127 0.00000 0.00229 0.00237 0.01922 D13 -2.12253 0.00017 0.00000 -0.00604 -0.00661 -2.12914 D14 -0.02411 0.00089 0.00000 0.00092 0.00097 -0.02314 D15 1.93904 0.00592 0.00000 -0.01127 -0.01148 1.92756 D16 1.72476 -0.01243 0.00000 -0.00882 -0.00885 1.71591 D17 -2.65973 -0.01341 0.00000 -0.06269 -0.06305 -2.72278 D18 -0.21875 -0.00238 0.00000 -0.00454 -0.00436 -0.22311 D19 -1.47525 -0.00202 0.00000 0.00597 0.00600 -1.46925 D20 0.42344 -0.00300 0.00000 -0.04791 -0.04820 0.37524 D21 2.86443 0.00803 0.00000 0.01024 0.01049 2.87492 D22 -0.01047 0.00086 0.00000 0.00156 0.00155 -0.00892 D23 -2.06769 -0.00156 0.00000 -0.00150 -0.00118 -2.06887 D24 2.06561 0.00442 0.00000 -0.00282 -0.00214 2.06347 D25 -2.06575 -0.00372 0.00000 0.00030 -0.00029 -2.06604 D26 2.16021 -0.00614 0.00000 -0.00277 -0.00301 2.15720 D27 0.01033 -0.00017 0.00000 -0.00409 -0.00398 0.00635 D28 2.04159 0.00289 0.00000 0.00416 0.00375 2.04534 D29 -0.01563 0.00046 0.00000 0.00109 0.00103 -0.01460 D30 -2.16551 0.00644 0.00000 -0.00023 0.00006 -2.16545 D31 -1.64068 0.01220 0.00000 0.01217 0.01211 -1.62857 D32 1.54762 0.00166 0.00000 -0.00256 -0.00259 1.54502 D33 0.26290 0.00154 0.00000 0.00251 0.00225 0.26515 D34 -2.83199 -0.00900 0.00000 -0.01222 -0.01245 -2.84444 D35 2.66110 0.01566 0.00000 0.06511 0.06544 2.72654 D36 -0.43379 0.00511 0.00000 0.05038 0.05074 -0.38305 D37 1.63728 -0.01643 0.00000 0.02962 0.02979 1.66707 D38 -0.23635 -0.00476 0.00000 -0.01185 -0.01171 -0.24807 D39 2.75431 0.00729 0.00000 -0.02053 -0.02048 2.73384 D40 -1.55108 -0.00587 0.00000 0.04455 0.04463 -1.50646 D41 2.85847 0.00579 0.00000 0.00308 0.00312 2.86159 D42 -0.43405 0.01785 0.00000 -0.00560 -0.00564 -0.43969 Item Value Threshold Converged? Maximum Force 0.069643 0.000450 NO RMS Force 0.013148 0.000300 NO Maximum Displacement 0.178779 0.001800 NO RMS Displacement 0.043457 0.001200 NO Predicted change in Energy= 1.198619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135526 -2.602202 0.571526 2 6 0 -0.814767 -2.111627 0.413575 3 6 0 -0.303596 -1.594470 -0.788741 4 6 0 -0.889547 0.764746 0.337908 5 6 0 -1.358029 0.028251 1.431305 6 6 0 -2.699590 -0.367338 1.605256 7 1 0 -2.645066 -2.679453 1.519338 8 1 0 -0.151195 -2.175605 1.258826 9 1 0 -0.655212 -0.229821 2.204993 10 1 0 -3.468778 0.086829 0.998737 11 1 0 -3.002246 -1.205238 2.213755 12 1 0 -2.752036 -2.782734 -0.296332 13 1 0 0.763378 -1.611430 -0.944476 14 1 0 -0.869038 -1.755871 -1.693244 15 1 0 -1.619569 1.259105 -0.283942 16 1 0 0.012811 1.342369 0.461358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417750 0.000000 3 C 2.494357 1.405102 0.000000 4 C 3.597691 2.878340 2.679287 0.000000 5 C 2.874544 2.431046 2.945107 1.399077 0.000000 6 C 2.526140 2.831114 3.602480 2.482749 1.409445 7 H 1.078863 2.212494 3.462210 4.042292 2.999312 8 H 2.142881 1.076508 2.133887 3.168425 2.518567 9 H 3.238477 2.603042 3.308828 2.128399 1.076637 10 H 3.031659 3.495625 4.005024 2.747490 2.155413 11 H 2.323710 2.974433 4.055761 3.444290 2.199357 12 H 1.079747 2.169646 2.765736 4.056568 3.581846 13 H 3.418119 2.141272 1.078413 3.165894 3.582354 14 H 2.729368 2.137334 1.078842 3.237207 3.631116 15 H 3.988450 3.534978 3.182687 1.078898 2.127317 16 H 4.493009 3.552078 3.207473 1.078488 2.132348 6 7 8 9 10 6 C 0.000000 7 H 2.314353 0.000000 8 H 3.143909 2.557562 0.000000 9 H 2.134965 3.229603 2.221563 0.000000 10 H 1.079714 2.932889 4.024004 3.077576 0.000000 11 H 1.078864 1.668263 3.159430 2.541669 1.833945 12 H 3.074561 1.821748 3.090549 4.143750 3.228826 13 H 4.476723 4.339187 2.451383 3.720269 4.956945 14 H 4.019832 3.785229 3.066951 4.191754 4.171445 15 H 2.716769 4.451483 4.041471 3.056417 2.537532 16 H 3.404221 4.935451 3.610954 2.440963 3.739868 11 12 13 14 15 11 H 0.000000 12 H 2.975170 0.000000 13 H 4.931464 3.761673 0.000000 14 H 4.485355 2.559589 1.801749 0.000000 15 H 3.771375 4.197511 3.788762 3.411672 0.000000 16 H 4.318768 5.023440 3.356285 3.875442 1.796404 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 -1.268224 1.252352 -0.155887 2 6 0 -1.191781 -0.021781 0.461168 3 6 0 -1.357143 -1.239598 -0.219928 4 6 0 1.322133 -1.243333 -0.226500 5 6 0 1.239206 -0.018540 0.444635 6 6 0 1.257606 1.238349 -0.192880 7 1 0 -0.824014 2.149357 0.246610 8 1 0 -1.035241 -0.055278 1.525707 9 1 0 1.186214 -0.034258 1.519852 10 1 0 1.568255 1.304504 -1.224822 11 1 0 0.844182 2.135446 0.240991 12 1 0 -1.659630 1.344564 -1.157961 13 1 0 -1.670740 -2.105360 0.341400 14 1 0 -1.758368 -1.212342 -1.221015 15 1 0 1.653098 -1.231450 -1.253311 16 1 0 1.685466 -2.099874 0.318904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3286906 3.2533084 2.1371594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.9283374303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.506919846 A.U. after 13 cycles Convg = 0.6645D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028558046 0.042129165 -0.008776989 2 6 -0.023059805 -0.056875105 -0.031886336 3 6 -0.008244742 -0.024744401 0.026516911 4 6 -0.015359577 -0.000054937 0.029279056 5 6 -0.043286400 0.040947613 0.015824865 6 6 0.037387019 -0.006429826 -0.028610251 7 1 0.018653876 -0.028296245 -0.007400792 8 1 -0.004118899 0.008006696 -0.000302360 9 1 0.000697097 -0.007335705 -0.006210106 10 1 0.003348768 -0.005613864 -0.001094264 11 1 0.001100837 0.030029009 0.018187924 12 1 0.002104589 0.006130277 0.002138970 13 1 -0.002400145 0.014153131 0.004863891 14 1 -0.003811389 0.012056143 0.003106037 15 1 0.002312152 -0.010930930 -0.007788712 16 1 0.006118571 -0.013171023 -0.007847843 ------------------------------------------------------------------- Cartesian Forces: Max 0.056875105 RMS 0.020178789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055309698 RMS 0.012745190 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00611 0.00626 0.01432 0.01716 0.01886 Eigenvalues --- 0.01993 0.03321 0.03452 0.03490 0.03985 Eigenvalues --- 0.05234 0.05452 0.05633 0.05897 0.06576 Eigenvalues --- 0.07322 0.07796 0.08109 0.08312 0.08704 Eigenvalues --- 0.09076 0.10247 0.11157 0.12282 0.15982 Eigenvalues --- 0.15989 0.17391 0.21973 0.35891 0.36029 Eigenvalues --- 0.36030 0.36030 0.36030 0.36058 0.36058 Eigenvalues --- 0.36058 0.36368 0.36369 0.39410 0.40231 Eigenvalues --- 0.41908 0.439011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D11 D15 D14 D10 1 0.27013 0.25620 0.25396 0.24002 0.23033 D9 D13 D29 D8 D26 1 0.22490 0.21416 0.21110 0.21097 0.20564 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05115 0.05115 -0.04644 0.00626 2 R2 -0.55823 -0.55823 -0.00014 0.00611 3 R3 0.00311 0.00311 0.02250 0.01432 4 R4 0.00274 0.00274 0.00086 0.01716 5 R5 -0.05361 -0.05361 -0.00599 0.01886 6 R6 -0.00011 -0.00011 0.00651 0.01993 7 R7 0.56220 0.56220 -0.00373 0.03321 8 R8 -0.00356 -0.00356 -0.00263 0.03452 9 R9 -0.00296 -0.00296 0.00478 0.03490 10 R10 -0.05195 -0.05195 0.00590 0.03985 11 R11 -0.00294 -0.00294 -0.00764 0.05234 12 R12 -0.00354 -0.00354 0.00232 0.05452 13 R13 0.05170 0.05170 0.00968 0.05633 14 R14 -0.00008 -0.00008 0.00098 0.05897 15 R15 0.00273 0.00273 0.00056 0.06576 16 R16 0.00311 0.00311 -0.00046 0.07322 17 A1 0.04976 0.04976 0.00203 0.07796 18 A2 0.00007 0.00007 0.00432 0.08109 19 A3 -0.01801 -0.01801 0.00980 0.08312 20 A4 -0.18990 -0.18990 -0.00211 0.08704 21 A5 0.08625 0.08625 -0.00126 0.09076 22 A6 0.00748 0.00748 -0.01438 0.10247 23 A7 0.00300 0.00300 0.00042 0.11157 24 A8 -0.01134 -0.01134 -0.00223 0.12282 25 A9 0.00825 0.00825 -0.00015 0.15982 26 A10 -0.13710 -0.13710 -0.00009 0.15989 27 A11 0.03285 0.03285 0.00124 0.17391 28 A12 0.03636 0.03636 0.00342 0.21973 29 A13 -0.07340 -0.07340 -0.00901 0.35891 30 A14 0.07338 0.07338 0.00048 0.36029 31 A15 0.01477 0.01477 0.00000 0.36030 32 A16 -0.16557 -0.16557 0.00023 0.36030 33 A17 0.07346 0.07346 -0.00213 0.36030 34 A18 -0.05593 -0.05593 -0.00097 0.36058 35 A19 0.04106 0.04106 0.00000 0.36058 36 A20 0.04500 0.04500 -0.00027 0.36058 37 A21 0.01070 0.01070 -0.00173 0.36368 38 A22 0.00727 0.00727 0.00001 0.36369 39 A23 0.00637 0.00637 -0.00911 0.39410 40 A24 -0.01369 -0.01369 0.00380 0.40231 41 A25 0.07567 0.07567 -0.00426 0.41908 42 A26 0.08510 0.08510 -0.04069 0.43901 43 A27 -0.21921 -0.21921 0.000001000.00000 44 A28 -0.02521 -0.02521 0.000001000.00000 45 A29 0.00538 0.00538 0.000001000.00000 46 A30 0.00916 0.00916 0.000001000.00000 47 D1 -0.13588 -0.13588 0.000001000.00000 48 D2 -0.13370 -0.13370 0.000001000.00000 49 D3 0.06987 0.06987 0.000001000.00000 50 D4 0.07205 0.07205 0.000001000.00000 51 D5 -0.00835 -0.00835 0.000001000.00000 52 D6 -0.00617 -0.00617 0.000001000.00000 53 D7 -0.00056 -0.00056 0.000001000.00000 54 D8 0.01428 0.01428 0.000001000.00000 55 D9 -0.04125 -0.04125 0.000001000.00000 56 D10 0.05102 0.05102 0.000001000.00000 57 D11 0.06586 0.06586 0.000001000.00000 58 D12 0.01033 0.01033 0.000001000.00000 59 D13 -0.01521 -0.01521 0.000001000.00000 60 D14 -0.00037 -0.00037 0.000001000.00000 61 D15 -0.05590 -0.05590 0.000001000.00000 62 D16 0.03467 0.03467 0.000001000.00000 63 D17 -0.12082 -0.12082 0.000001000.00000 64 D18 0.02072 0.02072 0.000001000.00000 65 D19 0.03204 0.03204 0.000001000.00000 66 D20 -0.12346 -0.12346 0.000001000.00000 67 D21 0.01808 0.01808 0.000001000.00000 68 D22 0.00473 0.00473 0.000001000.00000 69 D23 0.00930 0.00930 0.000001000.00000 70 D24 -0.01609 -0.01609 0.000001000.00000 71 D25 0.01129 0.01129 0.000001000.00000 72 D26 0.01586 0.01586 0.000001000.00000 73 D27 -0.00953 -0.00953 0.000001000.00000 74 D28 -0.00357 -0.00357 0.000001000.00000 75 D29 0.00099 0.00099 0.000001000.00000 76 D30 -0.02440 -0.02440 0.000001000.00000 77 D31 -0.02372 -0.02372 0.000001000.00000 78 D32 -0.02154 -0.02154 0.000001000.00000 79 D33 -0.02409 -0.02409 0.000001000.00000 80 D34 -0.02192 -0.02192 0.000001000.00000 81 D35 0.12512 0.12512 0.000001000.00000 82 D36 0.12729 0.12729 0.000001000.00000 83 D37 0.14675 0.14675 0.000001000.00000 84 D38 0.00763 0.00763 0.000001000.00000 85 D39 -0.07370 -0.07370 0.000001000.00000 86 D40 0.14492 0.14492 0.000001000.00000 87 D41 0.00580 0.00580 0.000001000.00000 88 D42 -0.07553 -0.07553 0.000001000.00000 RFO step: Lambda0=4.967129675D-02 Lambda=-2.49084067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03139380 RMS(Int)= 0.00523091 Iteration 2 RMS(Cart)= 0.00738460 RMS(Int)= 0.00034236 Iteration 3 RMS(Cart)= 0.00001068 RMS(Int)= 0.00034231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67916 -0.05531 0.00000 0.00452 0.00444 2.68360 R2 4.77371 0.03266 0.00000 -0.11562 -0.11543 4.65829 R3 2.03876 -0.01329 0.00000 -0.00560 -0.00560 2.03316 R4 2.04043 -0.00395 0.00000 -0.00067 -0.00067 2.03976 R5 2.65526 -0.03322 0.00000 -0.03320 -0.03327 2.62198 R6 2.03431 -0.00325 0.00000 -0.00126 -0.00126 2.03305 R7 5.06312 -0.00188 0.00000 0.25056 0.25037 5.31349 R8 2.03791 -0.00330 0.00000 -0.00242 -0.00242 2.03548 R9 2.03872 -0.00241 0.00000 -0.00178 -0.00178 2.03693 R10 2.64387 -0.02637 0.00000 -0.03039 -0.03026 2.61361 R11 2.03882 -0.00208 0.00000 -0.00170 -0.00170 2.03712 R12 2.03805 -0.00283 0.00000 -0.00229 -0.00229 2.03576 R13 2.66346 -0.04760 0.00000 0.00740 0.00748 2.67095 R14 2.03455 -0.00225 0.00000 -0.00087 -0.00087 2.03368 R15 2.04036 -0.00413 0.00000 -0.00071 -0.00071 2.03965 R16 2.03876 -0.01337 0.00000 -0.00567 -0.00567 2.03309 A1 1.51825 0.00621 0.00000 0.03200 0.03203 1.55028 A2 2.16837 0.00413 0.00000 -0.00010 0.00004 2.16841 A3 2.09465 -0.00019 0.00000 -0.00365 -0.00424 2.09041 A4 1.15752 0.02018 0.00000 -0.02496 -0.02489 1.13263 A5 1.92766 -0.01268 0.00000 0.01614 0.01607 1.94372 A6 2.00919 -0.00149 0.00000 0.00786 0.00792 2.01711 A7 2.16711 0.00359 0.00000 0.00220 0.00208 2.16919 A8 2.05579 -0.00103 0.00000 -0.00348 -0.00353 2.05226 A9 2.05950 -0.00222 0.00000 0.00211 0.00205 2.06156 A10 1.45525 0.01334 0.00000 -0.02865 -0.02902 1.42623 A11 2.06885 0.00021 0.00000 0.01464 0.01344 2.08230 A12 2.06198 -0.00159 0.00000 0.01491 0.01458 2.07656 A13 1.86602 -0.00580 0.00000 -0.03815 -0.03766 1.82836 A14 1.94944 -0.01668 0.00000 0.00365 0.00388 1.95332 A15 1.97701 0.00696 0.00000 0.01012 0.00938 1.98639 A16 1.50909 0.00968 0.00000 -0.04001 -0.04002 1.46907 A17 1.88502 -0.01566 0.00000 0.00364 0.00393 1.88895 A18 1.91427 -0.00609 0.00000 -0.03355 -0.03311 1.88116 A19 2.05452 0.00082 0.00000 0.01780 0.01725 2.07177 A20 2.06309 0.00031 0.00000 0.01870 0.01714 2.08024 A21 1.96785 0.00661 0.00000 0.00972 0.00896 1.97681 A22 2.16872 0.00192 0.00000 0.00261 0.00261 2.17133 A23 2.05918 -0.00133 0.00000 0.00180 0.00169 2.06087 A24 2.05486 -0.00033 0.00000 -0.00380 -0.00391 2.05095 A25 1.55606 0.00431 0.00000 0.03961 0.03980 1.59586 A26 1.87689 -0.01215 0.00000 0.01641 0.01633 1.89322 A27 1.16619 0.02205 0.00000 -0.03365 -0.03371 1.13248 A28 2.08369 0.00123 0.00000 -0.00448 -0.00528 2.07841 A29 2.15869 0.00343 0.00000 0.00174 0.00211 2.16080 A30 2.03048 -0.00223 0.00000 0.00645 0.00655 2.03703 D1 -1.73524 0.01729 0.00000 -0.01521 -0.01523 -1.75047 D2 1.44984 0.00792 0.00000 -0.03824 -0.03827 1.41157 D3 -2.75653 -0.01214 0.00000 -0.00936 -0.00931 -2.76584 D4 0.42855 -0.02151 0.00000 -0.03239 -0.03234 0.39620 D5 0.21846 0.00618 0.00000 0.02226 0.02223 0.24069 D6 -2.87965 -0.00320 0.00000 -0.00077 -0.00080 -2.88046 D7 -0.01735 0.00034 0.00000 0.00125 0.00116 -0.01619 D8 2.08865 0.00112 0.00000 0.01348 0.01402 2.10267 D9 -2.24383 0.00647 0.00000 0.00939 0.00972 -2.23411 D10 2.24570 -0.00734 0.00000 -0.00772 -0.00810 2.23760 D11 -1.93149 -0.00656 0.00000 0.00452 0.00476 -1.92673 D12 0.01922 -0.00121 0.00000 0.00043 0.00046 0.01968 D13 -2.12914 0.00010 0.00000 -0.01034 -0.01089 -2.14003 D14 -0.02314 0.00088 0.00000 0.00189 0.00197 -0.02117 D15 1.92756 0.00623 0.00000 -0.00220 -0.00233 1.92524 D16 1.71591 -0.01414 0.00000 -0.01883 -0.01888 1.69703 D17 -2.72278 -0.01364 0.00000 -0.07704 -0.07745 -2.80023 D18 -0.22311 -0.00210 0.00000 -0.00906 -0.00883 -0.23194 D19 -1.46925 -0.00472 0.00000 0.00412 0.00414 -1.46511 D20 0.37524 -0.00422 0.00000 -0.05409 -0.05443 0.32081 D21 2.87492 0.00732 0.00000 0.01389 0.01419 2.88911 D22 -0.00892 0.00059 0.00000 0.00137 0.00136 -0.00757 D23 -2.06887 -0.00191 0.00000 -0.00440 -0.00408 -2.07295 D24 2.06347 0.00378 0.00000 0.00219 0.00278 2.06625 D25 -2.06604 -0.00322 0.00000 -0.00472 -0.00521 -2.07125 D26 2.15720 -0.00572 0.00000 -0.01048 -0.01065 2.14655 D27 0.00635 -0.00004 0.00000 -0.00390 -0.00378 0.00257 D28 2.04534 0.00276 0.00000 0.00662 0.00621 2.05156 D29 -0.01460 0.00026 0.00000 0.00085 0.00078 -0.01383 D30 -2.16545 0.00595 0.00000 0.00744 0.00764 -2.15781 D31 -1.62857 0.01369 0.00000 0.02017 0.02015 -1.60842 D32 1.54502 0.00407 0.00000 -0.00285 -0.00287 1.54215 D33 0.26515 0.00117 0.00000 0.00494 0.00464 0.26979 D34 -2.84444 -0.00845 0.00000 -0.01808 -0.01838 -2.86282 D35 2.72654 0.01528 0.00000 0.07798 0.07837 2.80491 D36 -0.38305 0.00567 0.00000 0.05495 0.05535 -0.32770 D37 1.66707 -0.01723 0.00000 0.01941 0.01960 1.68666 D38 -0.24807 -0.00589 0.00000 -0.02233 -0.02224 -0.27030 D39 2.73384 0.01258 0.00000 0.00675 0.00678 2.74062 D40 -1.50646 -0.00766 0.00000 0.04248 0.04259 -1.46387 D41 2.86159 0.00368 0.00000 0.00074 0.00076 2.86235 D42 -0.43969 0.02216 0.00000 0.02982 0.02977 -0.40991 Item Value Threshold Converged? Maximum Force 0.055310 0.000450 NO RMS Force 0.012745 0.000300 NO Maximum Displacement 0.125917 0.001800 NO RMS Displacement 0.036455 0.001200 NO Predicted change in Energy=-2.003599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146365 -2.576533 0.578339 2 6 0 -0.811005 -2.127454 0.399936 3 6 0 -0.298036 -1.658197 -0.800814 4 6 0 -0.909742 0.821581 0.375025 5 6 0 -1.359167 0.050480 1.431568 6 6 0 -2.691996 -0.393918 1.585806 7 1 0 -2.646732 -2.625135 1.529566 8 1 0 -0.152474 -2.172704 1.249482 9 1 0 -0.651723 -0.225589 2.194107 10 1 0 -3.470572 0.068730 0.998655 11 1 0 -2.973171 -1.250742 2.172554 12 1 0 -2.764059 -2.777156 -0.283808 13 1 0 0.769063 -1.637234 -0.945987 14 1 0 -0.857422 -1.822503 -1.707432 15 1 0 -1.635074 1.320147 -0.247392 16 1 0 0.010468 1.371736 0.480240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420101 0.000000 3 C 2.482283 1.387494 0.000000 4 C 3.621845 2.950793 2.811776 0.000000 5 C 2.872086 2.471465 3.004847 1.383063 0.000000 6 C 2.465059 2.819497 3.609072 2.473834 1.413404 7 H 1.075901 2.212159 3.447030 4.028642 2.970916 8 H 2.142222 1.075844 2.118872 3.209965 2.536101 9 H 3.220497 2.619448 3.338714 2.114757 1.076176 10 H 2.987910 3.500712 4.035512 2.741086 2.155407 11 H 2.232230 2.930146 4.020359 3.432692 2.201647 12 H 1.079394 2.168879 2.756925 4.101641 3.593294 13 H 3.421341 2.132707 1.077132 3.257181 3.609779 14 H 2.730327 2.129824 1.077898 3.366088 3.689598 15 H 4.015890 3.603342 3.311266 1.077997 2.122990 16 H 4.500043 3.595219 3.304054 1.077277 2.127591 6 7 8 9 10 6 C 0.000000 7 H 2.232385 0.000000 8 H 3.118712 2.550386 0.000000 9 H 2.135668 3.190533 2.220996 0.000000 10 H 1.079338 2.866616 4.012071 3.075977 0.000000 11 H 1.075863 1.552080 3.107798 2.537818 1.834790 12 H 3.029930 1.823513 3.088157 4.136728 3.200459 13 H 4.464833 4.332663 2.440500 3.724455 4.966533 14 H 4.031369 3.784707 3.059891 4.220717 4.210490 15 H 2.723181 4.443679 4.079061 3.052408 2.547102 16 H 3.412202 4.912920 3.630612 2.434602 3.752894 11 12 13 14 15 11 H 0.000000 12 H 2.899548 0.000000 13 H 4.886613 3.771054 0.000000 14 H 4.456186 2.563851 1.805429 0.000000 15 H 3.775727 4.250156 3.874792 3.551438 0.000000 16 H 4.317803 5.049265 3.415185 3.967657 1.799976 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 -1.261551 1.231609 -0.152815 2 6 0 -1.212082 -0.050088 0.456687 3 6 0 -1.398636 -1.245926 -0.221775 4 6 0 1.412890 -1.209510 -0.230652 5 6 0 1.259017 -0.010452 0.441244 6 6 0 1.203176 1.255011 -0.185811 7 1 0 -0.807881 2.115856 0.259318 8 1 0 -1.036095 -0.090949 1.517252 9 1 0 1.184248 -0.037159 1.514487 10 1 0 1.530633 1.347914 -1.210072 11 1 0 0.744182 2.122101 0.255733 12 1 0 -1.669181 1.337087 -1.146698 13 1 0 -1.659807 -2.131588 0.332846 14 1 0 -1.804475 -1.222140 -1.220070 15 1 0 1.746638 -1.189606 -1.255490 16 1 0 1.754848 -2.075383 0.311432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762634 3.1728003 2.1098407 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.7224018096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.507874273 A.U. after 13 cycles Convg = 0.7915D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013944949 0.045187968 -0.006901478 2 6 -0.010392324 -0.043415891 -0.030927499 3 6 -0.006237779 -0.032415035 0.024024525 4 6 -0.017075230 0.005260388 0.034933946 5 6 -0.027272263 0.037964886 0.009176545 6 6 0.026065905 -0.014820283 -0.032998418 7 1 0.019031772 -0.035465728 -0.008260057 8 1 -0.003057604 0.006397832 -0.000480588 9 1 0.000878454 -0.005583644 -0.005280666 10 1 0.002649980 -0.005077987 -0.000110657 11 1 -0.001305575 0.034842642 0.023105691 12 1 0.001826058 0.005166444 0.002381749 13 1 -0.002428591 0.013243469 0.004322750 14 1 -0.003991194 0.011968966 0.002447868 15 1 0.001991615 -0.010922515 -0.008291362 16 1 0.005371825 -0.012331511 -0.007142350 ------------------------------------------------------------------- Cartesian Forces: Max 0.045187968 RMS 0.018876257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038584807 RMS 0.011750557 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00598 0.01350 0.01721 0.01771 0.01942 Eigenvalues --- 0.02664 0.03369 0.03431 0.03498 0.04398 Eigenvalues --- 0.05089 0.05344 0.05526 0.05716 0.06578 Eigenvalues --- 0.07571 0.07896 0.08012 0.08478 0.08642 Eigenvalues --- 0.09145 0.10308 0.11128 0.12243 0.15997 Eigenvalues --- 0.16000 0.17394 0.21892 0.35913 0.36029 Eigenvalues --- 0.36030 0.36030 0.36030 0.36058 0.36058 Eigenvalues --- 0.36059 0.36369 0.36372 0.39503 0.40246 Eigenvalues --- 0.41968 0.444631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D11 D15 D14 D10 1 0.27436 0.25989 0.25842 0.24395 0.23509 D9 D13 D8 D29 D26 1 0.23062 0.21915 0.21615 0.20687 0.20189 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04995 0.04995 -0.04299 0.01350 2 R2 -0.54002 -0.54002 -0.00004 0.00598 3 R3 0.00234 0.00234 0.00129 0.01721 4 R4 0.00254 0.00254 -0.00426 0.01771 5 R5 -0.05396 -0.05396 -0.00194 0.01942 6 R6 -0.00024 -0.00024 -0.02678 0.02664 7 R7 0.55909 0.55909 0.00578 0.03369 8 R8 -0.00365 -0.00365 0.00071 0.03431 9 R9 -0.00301 -0.00301 0.00519 0.03498 10 R10 -0.05106 -0.05106 -0.00302 0.04398 11 R11 -0.00298 -0.00298 -0.00684 0.05089 12 R12 -0.00362 -0.00362 -0.00356 0.05344 13 R13 0.05123 0.05123 0.00856 0.05526 14 R14 -0.00017 -0.00017 0.00139 0.05716 15 R15 0.00252 0.00252 -0.00018 0.06578 16 R16 0.00233 0.00233 -0.00048 0.07571 17 A1 0.04302 0.04302 0.00449 0.07896 18 A2 -0.00263 -0.00263 0.00029 0.08012 19 A3 -0.01861 -0.01861 0.00932 0.08478 20 A4 -0.18840 -0.18840 0.00070 0.08642 21 A5 0.09312 0.09312 0.00041 0.09145 22 A6 0.01303 0.01303 -0.01528 0.10308 23 A7 0.00639 0.00639 0.00031 0.11128 24 A8 -0.01319 -0.01319 0.00268 0.12243 25 A9 0.00684 0.00684 0.00012 0.15997 26 A10 -0.14365 -0.14365 0.00017 0.16000 27 A11 0.02847 0.02847 0.00030 0.17394 28 A12 0.03670 0.03670 0.00331 0.21892 29 A13 -0.07970 -0.07970 -0.01038 0.35913 30 A14 0.08278 0.08278 0.00059 0.36029 31 A15 0.01237 0.01237 -0.00001 0.36030 32 A16 -0.16990 -0.16990 -0.00026 0.36030 33 A17 0.08364 0.08364 -0.00169 0.36030 34 A18 -0.06412 -0.06412 -0.00052 0.36058 35 A19 0.04040 0.04040 -0.00018 0.36058 36 A20 0.03962 0.03962 -0.00017 0.36059 37 A21 0.00826 0.00826 0.00003 0.36369 38 A22 0.01159 0.01159 -0.00135 0.36372 39 A23 0.00451 0.00451 -0.00741 0.39503 40 A24 -0.01608 -0.01608 -0.00243 0.40246 41 A25 0.06809 0.06809 -0.00421 0.41968 42 A26 0.09229 0.09229 -0.03285 0.44463 43 A27 -0.21787 -0.21787 0.000001000.00000 44 A28 -0.02641 -0.02641 0.000001000.00000 45 A29 0.00328 0.00328 0.000001000.00000 46 A30 0.01451 0.01451 0.000001000.00000 47 D1 -0.14697 -0.14697 0.000001000.00000 48 D2 -0.14962 -0.14962 0.000001000.00000 49 D3 0.05977 0.05977 0.000001000.00000 50 D4 0.05712 0.05712 0.000001000.00000 51 D5 -0.01529 -0.01529 0.000001000.00000 52 D6 -0.01795 -0.01795 0.000001000.00000 53 D7 -0.00124 -0.00124 0.000001000.00000 54 D8 0.01947 0.01947 0.000001000.00000 55 D9 -0.03662 -0.03662 0.000001000.00000 56 D10 0.04576 0.04576 0.000001000.00000 57 D11 0.06647 0.06647 0.000001000.00000 58 D12 0.01038 0.01038 0.000001000.00000 59 D13 -0.02033 -0.02033 0.000001000.00000 60 D14 0.00038 0.00038 0.000001000.00000 61 D15 -0.05571 -0.05571 0.000001000.00000 62 D16 0.04719 0.04719 0.000001000.00000 63 D17 -0.12295 -0.12295 0.000001000.00000 64 D18 0.02768 0.02768 0.000001000.00000 65 D19 0.04964 0.04964 0.000001000.00000 66 D20 -0.12050 -0.12050 0.000001000.00000 67 D21 0.03013 0.03013 0.000001000.00000 68 D22 0.00504 0.00504 0.000001000.00000 69 D23 0.01149 0.01149 0.000001000.00000 70 D24 -0.00979 -0.00979 0.000001000.00000 71 D25 0.00541 0.00541 0.000001000.00000 72 D26 0.01187 0.01187 0.000001000.00000 73 D27 -0.00941 -0.00941 0.000001000.00000 74 D28 -0.00565 -0.00565 0.000001000.00000 75 D29 0.00081 0.00081 0.000001000.00000 76 D30 -0.02047 -0.02047 0.000001000.00000 77 D31 -0.03825 -0.03825 0.000001000.00000 78 D32 -0.04081 -0.04081 0.000001000.00000 79 D33 -0.03213 -0.03213 0.000001000.00000 80 D34 -0.03469 -0.03469 0.000001000.00000 81 D35 0.12670 0.12670 0.000001000.00000 82 D36 0.12415 0.12415 0.000001000.00000 83 D37 0.15916 0.15916 0.000001000.00000 84 D38 0.01611 0.01611 0.000001000.00000 85 D39 -0.06368 -0.06368 0.000001000.00000 86 D40 0.16180 0.16180 0.000001000.00000 87 D41 0.01875 0.01875 0.000001000.00000 88 D42 -0.06104 -0.06104 0.000001000.00000 RFO step: Lambda0=5.026473534D-02 Lambda=-2.35278207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.03447847 RMS(Int)= 0.00349626 Iteration 2 RMS(Cart)= 0.00505439 RMS(Int)= 0.00039811 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00039810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68360 -0.03858 0.00000 0.01064 0.01057 2.69418 R2 4.65829 0.03086 0.00000 -0.14522 -0.14500 4.51329 R3 2.03316 -0.01455 0.00000 -0.00535 -0.00535 2.02781 R4 2.03976 -0.00391 0.00000 -0.00066 -0.00066 2.03910 R5 2.62198 -0.03382 0.00000 -0.03072 -0.03078 2.59121 R6 2.03305 -0.00252 0.00000 -0.00073 -0.00073 2.03232 R7 5.31349 0.00250 0.00000 0.23320 0.23297 5.54645 R8 2.03548 -0.00273 0.00000 -0.00216 -0.00216 2.03332 R9 2.03693 -0.00181 0.00000 -0.00156 -0.00156 2.03537 R10 2.61361 -0.02864 0.00000 -0.02821 -0.02808 2.58553 R11 2.03712 -0.00160 0.00000 -0.00152 -0.00152 2.03560 R12 2.03576 -0.00241 0.00000 -0.00208 -0.00208 2.03368 R13 2.67095 -0.03195 0.00000 0.01304 0.01313 2.68407 R14 2.03368 -0.00173 0.00000 -0.00049 -0.00049 2.03319 R15 2.03965 -0.00403 0.00000 -0.00069 -0.00069 2.03896 R16 2.03309 -0.01481 0.00000 -0.00554 -0.00554 2.02755 A1 1.55028 0.00712 0.00000 0.02692 0.02704 1.57732 A2 2.16841 0.00556 0.00000 -0.00112 -0.00101 2.16740 A3 2.09041 -0.00036 0.00000 -0.00376 -0.00442 2.08599 A4 1.13263 0.02314 0.00000 -0.02151 -0.02149 1.11114 A5 1.94372 -0.01209 0.00000 0.02126 0.02114 1.96487 A6 2.01711 -0.00266 0.00000 0.00864 0.00871 2.02582 A7 2.16919 0.00312 0.00000 0.00283 0.00277 2.17196 A8 2.05226 -0.00101 0.00000 -0.00474 -0.00475 2.04751 A9 2.06156 -0.00199 0.00000 0.00214 0.00213 2.06369 A10 1.42623 0.01078 0.00000 -0.03812 -0.03848 1.38775 A11 2.08230 0.00027 0.00000 0.01292 0.01131 2.09361 A12 2.07656 -0.00091 0.00000 0.01596 0.01562 2.09218 A13 1.82836 -0.00407 0.00000 -0.03819 -0.03762 1.79074 A14 1.95332 -0.01648 0.00000 0.00915 0.00944 1.96277 A15 1.98639 0.00594 0.00000 0.00875 0.00807 1.99445 A16 1.46907 0.00892 0.00000 -0.04818 -0.04820 1.42086 A17 1.88895 -0.01594 0.00000 0.00948 0.00981 1.89876 A18 1.88116 -0.00479 0.00000 -0.03412 -0.03361 1.84754 A19 2.07177 0.00060 0.00000 0.01813 0.01759 2.08936 A20 2.08024 0.00003 0.00000 0.01661 0.01468 2.09492 A21 1.97681 0.00608 0.00000 0.00826 0.00754 1.98435 A22 2.17133 0.00169 0.00000 0.00415 0.00419 2.17552 A23 2.06087 -0.00136 0.00000 0.00134 0.00128 2.06215 A24 2.05095 -0.00028 0.00000 -0.00539 -0.00545 2.04550 A25 1.59586 0.00431 0.00000 0.03340 0.03366 1.62953 A26 1.89322 -0.01132 0.00000 0.02223 0.02209 1.91531 A27 1.13248 0.02550 0.00000 -0.03004 -0.03012 1.10237 A28 2.07841 0.00154 0.00000 -0.00468 -0.00555 2.07285 A29 2.16080 0.00409 0.00000 0.00050 0.00081 2.16161 A30 2.03703 -0.00309 0.00000 0.00761 0.00776 2.04479 D1 -1.75047 0.01553 0.00000 -0.02952 -0.02954 -1.78001 D2 1.41157 0.00844 0.00000 -0.04302 -0.04304 1.36852 D3 -2.76584 -0.01761 0.00000 -0.02419 -0.02417 -2.79001 D4 0.39620 -0.02471 0.00000 -0.03770 -0.03768 0.35853 D5 0.24069 0.00563 0.00000 0.01122 0.01119 0.25188 D6 -2.88046 -0.00146 0.00000 -0.00229 -0.00232 -2.88278 D7 -0.01619 0.00021 0.00000 0.00095 0.00088 -0.01531 D8 2.10267 0.00099 0.00000 0.01467 0.01525 2.11792 D9 -2.23411 0.00619 0.00000 0.00967 0.00997 -2.22414 D10 2.23760 -0.00710 0.00000 -0.00831 -0.00866 2.22893 D11 -1.92673 -0.00632 0.00000 0.00541 0.00571 -1.92102 D12 0.01968 -0.00112 0.00000 0.00041 0.00043 0.02011 D13 -2.14003 0.00005 0.00000 -0.01159 -0.01215 -2.15218 D14 -0.02117 0.00083 0.00000 0.00214 0.00222 -0.01895 D15 1.92524 0.00604 0.00000 -0.00287 -0.00306 1.92218 D16 1.69703 -0.01381 0.00000 -0.00630 -0.00634 1.69069 D17 -2.80023 -0.01263 0.00000 -0.07113 -0.07151 -2.87174 D18 -0.23194 -0.00069 0.00000 0.00287 0.00311 -0.22883 D19 -1.46511 -0.00667 0.00000 0.00721 0.00721 -1.45790 D20 0.32081 -0.00549 0.00000 -0.05763 -0.05796 0.26286 D21 2.88911 0.00645 0.00000 0.01637 0.01666 2.90576 D22 -0.00757 0.00029 0.00000 0.00153 0.00151 -0.00606 D23 -2.07295 -0.00221 0.00000 -0.00280 -0.00237 -2.07532 D24 2.06625 0.00279 0.00000 0.00202 0.00283 2.06909 D25 -2.07125 -0.00247 0.00000 -0.00433 -0.00507 -2.07632 D26 2.14655 -0.00496 0.00000 -0.00866 -0.00895 2.13760 D27 0.00257 0.00003 0.00000 -0.00384 -0.00374 -0.00117 D28 2.05156 0.00258 0.00000 0.00478 0.00427 2.05583 D29 -0.01383 0.00009 0.00000 0.00045 0.00039 -0.01343 D30 -2.15781 0.00509 0.00000 0.00527 0.00560 -2.15221 D31 -1.60842 0.01299 0.00000 0.00626 0.00623 -1.60219 D32 1.54215 0.00578 0.00000 -0.00657 -0.00657 1.53558 D33 0.26979 -0.00034 0.00000 -0.00783 -0.00813 0.26166 D34 -2.86282 -0.00755 0.00000 -0.02065 -0.02093 -2.88376 D35 2.80491 0.01356 0.00000 0.07096 0.07131 2.87622 D36 -0.32770 0.00634 0.00000 0.05813 0.05850 -0.26920 D37 1.68666 -0.01580 0.00000 0.03438 0.03454 1.72120 D38 -0.27030 -0.00556 0.00000 -0.01089 -0.01079 -0.28109 D39 2.74062 0.01800 0.00000 0.02179 0.02184 2.76245 D40 -1.46387 -0.00863 0.00000 0.04718 0.04726 -1.41660 D41 2.86235 0.00162 0.00000 0.00191 0.00194 2.86429 D42 -0.40991 0.02518 0.00000 0.03459 0.03456 -0.37535 Item Value Threshold Converged? Maximum Force 0.038585 0.000450 NO RMS Force 0.011751 0.000300 NO Maximum Displacement 0.129509 0.001800 NO RMS Displacement 0.037304 0.001200 NO Predicted change in Energy=-2.933411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159783 -2.543444 0.587685 2 6 0 -0.810006 -2.128853 0.390640 3 6 0 -0.292372 -1.718133 -0.810849 4 6 0 -0.928619 0.873669 0.410755 5 6 0 -1.356895 0.059680 1.423663 6 6 0 -2.684067 -0.426953 1.562220 7 1 0 -2.650021 -2.567060 1.541932 8 1 0 -0.158027 -2.148084 1.245723 9 1 0 -0.642679 -0.240205 2.170363 10 1 0 -3.472665 0.048032 0.999475 11 1 0 -2.944526 -1.299434 2.129776 12 1 0 -2.776768 -2.769720 -0.268155 13 1 0 0.773644 -1.659238 -0.944602 14 1 0 -0.843784 -1.891037 -1.719766 15 1 0 -1.650027 1.381018 -0.207722 16 1 0 0.008588 1.395271 0.498704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425697 0.000000 3 C 2.474724 1.371208 0.000000 4 C 3.636444 3.004931 2.935057 0.000000 5 C 2.849516 2.481109 3.047437 1.368203 0.000000 6 C 2.388331 2.789475 3.608158 2.469632 1.420350 7 H 1.073070 2.214307 3.437261 4.010162 2.930175 8 H 2.143910 1.075459 2.105325 3.228308 2.518565 9 H 3.179840 2.600462 3.345835 2.102069 1.075917 10 H 2.934105 3.492744 4.063357 2.738692 2.157905 11 H 2.131062 2.875536 3.982022 3.426556 2.205982 12 H 1.079043 2.170916 2.751831 4.141359 3.589400 13 H 3.425598 2.123995 1.075988 3.339208 3.619745 14 H 2.735292 2.124031 1.077070 3.491405 3.734933 15 H 4.036573 3.658260 3.436819 1.077194 2.119735 16 H 4.497024 3.619561 3.390986 1.076179 2.122239 6 7 8 9 10 6 C 0.000000 7 H 2.140474 0.000000 8 H 3.073001 2.544271 0.000000 9 H 2.138218 3.136655 2.174822 0.000000 10 H 1.078972 2.794586 3.983765 3.076179 0.000000 11 H 1.072931 1.427995 3.044065 2.534189 1.836349 12 H 2.974462 1.825802 3.088052 4.110858 3.167157 13 H 4.445047 4.327641 2.429919 3.704407 4.972459 14 H 4.037525 3.789218 3.054580 4.230696 4.250326 15 H 2.733256 4.432674 4.097942 3.049328 2.560504 16 H 3.420812 4.884322 3.625075 2.427628 3.766290 11 12 13 14 15 11 H 0.000000 12 H 2.817793 0.000000 13 H 4.837980 3.781029 0.000000 14 H 4.425165 2.572098 1.808503 0.000000 15 H 3.784765 4.301374 3.957313 3.693595 0.000000 16 H 4.317721 5.068869 3.463881 4.055609 1.802843 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 -1.240418 1.218333 -0.148926 2 6 0 -1.216926 -0.074855 0.450845 3 6 0 -1.442056 -1.247017 -0.224109 4 6 0 1.492203 -1.179400 -0.234876 5 6 0 1.263288 -0.009668 0.436917 6 6 0 1.147271 1.265366 -0.178081 7 1 0 -0.776187 2.088003 0.274916 8 1 0 -1.014243 -0.125947 1.505796 9 1 0 1.159280 -0.050811 1.507004 10 1 0 1.497015 1.386761 -1.191551 11 1 0 0.651723 2.103475 0.272682 12 1 0 -1.669241 1.340964 -1.131477 13 1 0 -1.654069 -2.149397 0.322252 14 1 0 -1.857823 -1.222771 -1.217402 15 1 0 1.834867 -1.150545 -1.255707 16 1 0 1.808506 -2.056291 0.302873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4258947 3.1267130 2.0960881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 220.9698145550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.507166787 A.U. after 13 cycles Convg = 0.5168D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003110026 0.048172733 -0.006520530 2 6 -0.000875096 -0.036840201 -0.028554734 3 6 -0.004216524 -0.034936232 0.020965724 4 6 -0.016935976 0.008282833 0.036138991 5 6 -0.016330467 0.036495715 0.007469304 6 6 0.017710664 -0.020562355 -0.037563986 7 1 0.020211056 -0.045079766 -0.010123591 8 1 -0.002240893 0.004458052 -0.001178110 9 1 0.000639049 -0.003500490 -0.004425573 10 1 0.001957747 -0.004655390 0.000828141 11 1 -0.004062986 0.042183451 0.029373245 12 1 0.001536960 0.004291434 0.002613845 13 1 -0.002374661 0.011891427 0.003633103 14 1 -0.004144762 0.011451440 0.001932111 15 1 0.001506950 -0.010562564 -0.008334149 16 1 0.004508912 -0.011090086 -0.006253790 ------------------------------------------------------------------- Cartesian Forces: Max 0.048172733 RMS 0.019191836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036038250 RMS 0.012103937 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00514 0.01097 0.01736 0.01924 0.02435 Eigenvalues --- 0.03314 0.03344 0.03829 0.04339 0.04643 Eigenvalues --- 0.04903 0.05127 0.05310 0.05536 0.06592 Eigenvalues --- 0.07593 0.07799 0.08174 0.08546 0.08736 Eigenvalues --- 0.09389 0.10555 0.11129 0.12196 0.16000 Eigenvalues --- 0.16002 0.17317 0.21746 0.35928 0.36029 Eigenvalues --- 0.36030 0.36030 0.36031 0.36058 0.36058 Eigenvalues --- 0.36061 0.36369 0.36375 0.39489 0.40559 Eigenvalues --- 0.42129 0.445071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D15 D12 D8 D14 1 0.25108 0.24736 0.24053 0.22588 0.22216 D11 D7 D29 D13 D30 1 0.21533 0.19578 0.19536 0.19206 0.19015 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01766 0.01766 -0.04316 0.04643 2 R2 -0.52892 -0.52892 0.01613 0.01097 3 R3 0.00221 0.00221 0.00009 0.01736 4 R4 0.00240 0.00240 -0.00217 0.01924 5 R5 -0.05685 -0.05685 -0.02100 0.02435 6 R6 -0.00018 -0.00018 -0.00206 0.03314 7 R7 0.54487 0.54487 0.00477 0.03344 8 R8 -0.00341 -0.00341 0.01964 0.03829 9 R9 -0.00280 -0.00280 -0.00393 0.04339 10 R10 -0.04524 -0.04524 0.00733 0.00514 11 R11 -0.00279 -0.00279 -0.00509 0.04903 12 R12 -0.00339 -0.00339 -0.00395 0.05127 13 R13 0.08018 0.08018 0.00818 0.05310 14 R14 -0.00012 -0.00012 0.00204 0.05536 15 R15 0.00239 0.00239 -0.00150 0.06592 16 R16 0.00219 0.00219 -0.00232 0.07593 17 A1 0.00614 0.00614 -0.00221 0.07799 18 A2 -0.00213 -0.00213 -0.00095 0.08174 19 A3 -0.02395 -0.02395 -0.00840 0.08546 20 A4 -0.16508 -0.16508 0.00427 0.08736 21 A5 0.10223 0.10223 0.00564 0.09389 22 A6 0.01901 0.01901 -0.01682 0.10555 23 A7 -0.00962 -0.00962 -0.00919 0.11129 24 A8 -0.00510 -0.00510 0.00465 0.12196 25 A9 0.01475 0.01475 0.00001 0.16000 26 A10 -0.13725 -0.13725 -0.00026 0.16002 27 A11 0.00941 0.00941 -0.00225 0.17317 28 A12 0.04458 0.04458 0.00321 0.21746 29 A13 -0.11507 -0.11507 -0.01299 0.35928 30 A14 0.11600 0.11600 0.00077 0.36029 31 A15 0.01133 0.01133 0.00004 0.36030 32 A16 -0.14522 -0.14522 -0.00033 0.36030 33 A17 0.02398 0.02398 -0.00074 0.36031 34 A18 -0.01843 -0.01843 -0.00005 0.36058 35 A19 0.02388 0.02388 0.00020 0.36058 36 A20 0.03972 0.03972 0.00070 0.36061 37 A21 0.00812 0.00812 0.00004 0.36369 38 A22 0.01055 0.01055 -0.00156 0.36375 39 A23 0.00479 0.00479 -0.00645 0.39489 40 A24 -0.01563 -0.01563 -0.00545 0.40559 41 A25 0.12989 0.12989 -0.00629 0.42129 42 A26 0.04692 0.04692 -0.02519 0.44507 43 A27 -0.22298 -0.22298 0.000001000.00000 44 A28 -0.02981 -0.02981 0.000001000.00000 45 A29 0.01018 0.01018 0.000001000.00000 46 A30 0.01500 0.01500 0.000001000.00000 47 D1 -0.15241 -0.15241 0.000001000.00000 48 D2 -0.15888 -0.15888 0.000001000.00000 49 D3 0.05299 0.05299 0.000001000.00000 50 D4 0.04652 0.04652 0.000001000.00000 51 D5 -0.03428 -0.03428 0.000001000.00000 52 D6 -0.04076 -0.04076 0.000001000.00000 53 D7 -0.03526 -0.03526 0.000001000.00000 54 D8 0.00564 0.00564 0.000001000.00000 55 D9 -0.03827 -0.03827 0.000001000.00000 56 D10 0.02219 0.02219 0.000001000.00000 57 D11 0.06309 0.06309 0.000001000.00000 58 D12 0.01919 0.01919 0.000001000.00000 59 D13 -0.03937 -0.03937 0.000001000.00000 60 D14 0.00153 0.00153 0.000001000.00000 61 D15 -0.04237 -0.04237 0.000001000.00000 62 D16 0.11065 0.11065 0.000001000.00000 63 D17 -0.09976 -0.09976 0.000001000.00000 64 D18 0.05099 0.05099 0.000001000.00000 65 D19 0.11710 0.11710 0.000001000.00000 66 D20 -0.09331 -0.09331 0.000001000.00000 67 D21 0.05744 0.05744 0.000001000.00000 68 D22 -0.01691 -0.01691 0.000001000.00000 69 D23 0.00187 0.00187 0.000001000.00000 70 D24 -0.01033 -0.01033 0.000001000.00000 71 D25 -0.01573 -0.01573 0.000001000.00000 72 D26 0.00305 0.00305 0.000001000.00000 73 D27 -0.00915 -0.00915 0.000001000.00000 74 D28 -0.01813 -0.01813 0.000001000.00000 75 D29 0.00065 0.00065 0.000001000.00000 76 D30 -0.01155 -0.01155 0.000001000.00000 77 D31 0.08007 0.08007 0.000001000.00000 78 D32 -0.01365 -0.01365 0.000001000.00000 79 D33 0.02808 0.02808 0.000001000.00000 80 D34 -0.06564 -0.06564 0.000001000.00000 81 D35 0.18312 0.18312 0.000001000.00000 82 D36 0.08940 0.08940 0.000001000.00000 83 D37 0.09654 0.09654 0.000001000.00000 84 D38 -0.03156 -0.03156 0.000001000.00000 85 D39 -0.08836 -0.08836 0.000001000.00000 86 D40 0.18941 0.18941 0.000001000.00000 87 D41 0.06130 0.06130 0.000001000.00000 88 D42 0.00451 0.00451 0.000001000.00000 RFO step: Lambda0=7.222264979D-02 Lambda=-2.98874983D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.190 Iteration 1 RMS(Cart)= 0.03795984 RMS(Int)= 0.00317295 Iteration 2 RMS(Cart)= 0.00462832 RMS(Int)= 0.00039291 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00039290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69418 -0.02604 0.00000 0.00548 0.00519 2.69937 R2 4.51329 0.03604 0.00000 -0.14726 -0.14705 4.36624 R3 2.02781 -0.01724 0.00000 -0.00469 -0.00469 2.02312 R4 2.03910 -0.00385 0.00000 -0.00027 -0.00027 2.03883 R5 2.59121 -0.03185 0.00000 -0.02771 -0.02781 2.56339 R6 2.03232 -0.00237 0.00000 -0.00056 -0.00056 2.03177 R7 5.54645 0.00583 0.00000 0.23031 0.23010 5.77656 R8 2.03332 -0.00215 0.00000 -0.00170 -0.00170 2.03162 R9 2.03537 -0.00135 0.00000 -0.00127 -0.00127 2.03410 R10 2.58553 -0.02817 0.00000 -0.02356 -0.02336 2.56217 R11 2.03560 -0.00120 0.00000 -0.00124 -0.00124 2.03436 R12 2.03368 -0.00196 0.00000 -0.00168 -0.00168 2.03201 R13 2.68407 -0.02034 0.00000 0.02571 0.02602 2.71010 R14 2.03319 -0.00167 0.00000 -0.00039 -0.00039 2.03279 R15 2.03896 -0.00391 0.00000 -0.00028 -0.00028 2.03868 R16 2.02755 -0.01778 0.00000 -0.00493 -0.00493 2.02262 A1 1.57732 0.00777 0.00000 0.01353 0.01326 1.59058 A2 2.16740 0.00735 0.00000 -0.00025 -0.00019 2.16720 A3 2.08599 -0.00058 0.00000 -0.00626 -0.00675 2.07924 A4 1.11114 0.02851 0.00000 -0.02021 -0.02009 1.09105 A5 1.96487 -0.01244 0.00000 0.02773 0.02788 1.99275 A6 2.02582 -0.00438 0.00000 0.00845 0.00864 2.03446 A7 2.17196 0.00332 0.00000 -0.00200 -0.00231 2.16966 A8 2.04751 -0.00112 0.00000 -0.00244 -0.00230 2.04521 A9 2.06369 -0.00217 0.00000 0.00449 0.00463 2.06832 A10 1.38775 0.01021 0.00000 -0.03988 -0.04039 1.34736 A11 2.09361 0.00003 0.00000 0.00567 0.00379 2.09740 A12 2.09218 -0.00101 0.00000 0.01697 0.01697 2.10915 A13 1.79074 -0.00232 0.00000 -0.04525 -0.04456 1.74618 A14 1.96277 -0.01702 0.00000 0.02442 0.02454 1.98731 A15 1.99445 0.00524 0.00000 0.00681 0.00650 2.00095 A16 1.42086 0.00967 0.00000 -0.04513 -0.04496 1.37591 A17 1.89876 -0.01672 0.00000 -0.00284 -0.00257 1.89618 A18 1.84754 -0.00345 0.00000 -0.01626 -0.01602 1.83153 A19 2.08936 -0.00016 0.00000 0.01190 0.01114 2.10050 A20 2.09492 -0.00051 0.00000 0.01469 0.01352 2.10843 A21 1.98435 0.00576 0.00000 0.00643 0.00586 1.99021 A22 2.17552 0.00195 0.00000 0.00390 0.00417 2.17969 A23 2.06215 -0.00165 0.00000 0.00140 0.00106 2.06322 A24 2.04550 -0.00032 0.00000 -0.00539 -0.00572 2.03978 A25 1.62953 0.00411 0.00000 0.04892 0.04936 1.67889 A26 1.91531 -0.01139 0.00000 0.01207 0.01177 1.92708 A27 1.10237 0.03134 0.00000 -0.03759 -0.03767 1.06470 A28 2.07285 0.00180 0.00000 -0.00725 -0.00810 2.06475 A29 2.16161 0.00504 0.00000 0.00336 0.00385 2.16546 A30 2.04479 -0.00439 0.00000 0.00638 0.00635 2.05114 D1 -1.78001 0.01576 0.00000 -0.03737 -0.03738 -1.81739 D2 1.36852 0.01045 0.00000 -0.04533 -0.04543 1.32309 D3 -2.79001 -0.02384 0.00000 -0.02241 -0.02233 -2.81234 D4 0.35853 -0.02915 0.00000 -0.03038 -0.03038 0.32814 D5 0.25188 0.00580 0.00000 0.00227 0.00215 0.25403 D6 -2.88278 0.00049 0.00000 -0.00569 -0.00590 -2.88868 D7 -0.01531 0.00015 0.00000 -0.00833 -0.00893 -0.02424 D8 2.11792 0.00066 0.00000 0.00980 0.01008 2.12800 D9 -2.22414 0.00617 0.00000 0.00509 0.00528 -2.21886 D10 2.22893 -0.00708 0.00000 -0.00931 -0.00983 2.21910 D11 -1.92102 -0.00657 0.00000 0.00883 0.00918 -1.91184 D12 0.02011 -0.00105 0.00000 0.00412 0.00438 0.02449 D13 -2.15218 0.00031 0.00000 -0.01561 -0.01639 -2.16857 D14 -0.01895 0.00082 0.00000 0.00253 0.00262 -0.01633 D15 1.92218 0.00634 0.00000 -0.00218 -0.00218 1.92000 D16 1.69069 -0.01436 0.00000 0.01741 0.01701 1.70770 D17 -2.87174 -0.01139 0.00000 -0.05771 -0.05801 -2.92975 D18 -0.22883 -0.00028 0.00000 0.01074 0.01079 -0.21804 D19 -1.45790 -0.00900 0.00000 0.02542 0.02514 -1.43277 D20 0.26286 -0.00603 0.00000 -0.04970 -0.04989 0.21297 D21 2.90576 0.00508 0.00000 0.01875 0.01891 2.92468 D22 -0.00606 0.00004 0.00000 -0.00413 -0.00366 -0.00972 D23 -2.07532 -0.00252 0.00000 -0.00289 -0.00237 -2.07769 D24 2.06909 0.00189 0.00000 0.00052 0.00131 2.07039 D25 -2.07632 -0.00177 0.00000 -0.00786 -0.00847 -2.08480 D26 2.13760 -0.00433 0.00000 -0.00662 -0.00719 2.13041 D27 -0.00117 0.00008 0.00000 -0.00321 -0.00351 -0.00468 D28 2.05583 0.00254 0.00000 -0.00024 -0.00045 2.05538 D29 -0.01343 -0.00002 0.00000 0.00100 0.00084 -0.01259 D30 -2.15221 0.00439 0.00000 0.00441 0.00452 -2.14769 D31 -1.60219 0.01309 0.00000 0.03439 0.03415 -1.56804 D32 1.53558 0.00782 0.00000 0.00303 0.00285 1.53843 D33 0.26166 -0.00084 0.00000 0.00645 0.00621 0.26787 D34 -2.88376 -0.00611 0.00000 -0.02491 -0.02509 -2.90885 D35 2.87622 0.01167 0.00000 0.07862 0.07877 2.95499 D36 -0.26920 0.00640 0.00000 0.04726 0.04748 -0.22172 D37 1.72120 -0.01620 0.00000 0.02277 0.02299 1.74419 D38 -0.28109 -0.00587 0.00000 -0.02010 -0.02003 -0.30112 D39 2.76245 0.02430 0.00000 0.01113 0.01120 2.77365 D40 -1.41660 -0.01097 0.00000 0.05385 0.05389 -1.36271 D41 2.86429 -0.00064 0.00000 0.01097 0.01088 2.87517 D42 -0.37535 0.02953 0.00000 0.04221 0.04211 -0.33324 Item Value Threshold Converged? Maximum Force 0.036038 0.000450 NO RMS Force 0.012104 0.000300 NO Maximum Displacement 0.145357 0.001800 NO RMS Displacement 0.040475 0.001200 NO Predicted change in Energy= 2.770141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172790 -2.518663 0.597103 2 6 0 -0.816287 -2.124807 0.384439 3 6 0 -0.301284 -1.776233 -0.821104 4 6 0 -0.935400 0.929343 0.452441 5 6 0 -1.347940 0.078579 1.424200 6 6 0 -2.670760 -0.464921 1.531262 7 1 0 -2.657575 -2.514463 1.551633 8 1 0 -0.169902 -2.105948 1.243398 9 1 0 -0.629295 -0.243239 2.157091 10 1 0 -3.466689 0.014696 0.983239 11 1 0 -2.911263 -1.354557 2.075591 12 1 0 -2.784170 -2.777127 -0.253447 13 1 0 0.762039 -1.679717 -0.946947 14 1 0 -0.845275 -1.967956 -1.729924 15 1 0 -1.654599 1.440085 -0.164670 16 1 0 0.013184 1.430440 0.525540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428443 0.000000 3 C 2.462731 1.356490 0.000000 4 C 3.666170 3.057228 3.056822 0.000000 5 C 2.847829 2.493725 3.094706 1.355840 0.000000 6 C 2.310516 2.740346 3.587141 2.473721 1.434122 7 H 1.070590 2.214615 3.424467 4.004236 2.907791 8 H 2.144666 1.075165 2.094789 3.228713 2.488497 9 H 3.161249 2.591825 3.365607 2.091526 1.075708 10 H 2.870746 3.458419 4.059909 2.743310 2.165092 11 H 2.021488 2.800394 3.921816 3.428534 2.218596 12 H 1.078900 2.169098 2.736557 4.201684 3.610029 13 H 3.420693 2.112298 1.075086 3.412738 3.628492 14 H 2.735073 2.120370 1.076400 3.628385 3.793346 15 H 4.064542 3.703072 3.550643 1.076537 2.114769 16 H 4.514312 3.653451 3.492147 1.075292 2.118437 6 7 8 9 10 6 C 0.000000 7 H 2.049686 0.000000 8 H 3.005017 2.539766 0.000000 9 H 2.146715 3.104667 2.124985 0.000000 10 H 1.078825 2.715581 3.928564 3.081439 0.000000 11 H 1.070322 1.297795 2.961789 2.539498 1.837548 12 H 2.923072 1.828479 3.086329 4.107891 3.128818 13 H 4.404697 4.316650 2.418222 3.692469 4.947605 14 H 4.028255 3.788366 3.052181 4.257955 4.261921 15 H 2.745508 4.426071 4.094060 3.045555 2.575480 16 H 3.436193 4.873200 3.613153 2.424034 3.784618 11 12 13 14 15 11 H 0.000000 12 H 2.732083 0.000000 13 H 4.768083 3.776354 0.000000 14 H 4.373386 2.567889 1.810965 0.000000 15 H 3.795787 4.366771 4.023091 3.836635 0.000000 16 H 4.325651 5.112302 3.521658 4.168112 1.804989 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 -1.258685 1.177434 -0.135473 2 6 0 -1.209288 -0.125198 0.448615 3 6 0 -1.452294 -1.275960 -0.227225 4 6 0 1.600278 -1.115254 -0.238968 5 6 0 1.280219 0.018804 0.431687 6 6 0 1.048402 1.295383 -0.179305 7 1 0 -0.800087 2.045593 0.291319 8 1 0 -0.961263 -0.186084 1.493008 9 1 0 1.158594 -0.038670 1.498951 10 1 0 1.398142 1.450731 -1.187974 11 1 0 0.496937 2.089030 0.280694 12 1 0 -1.725955 1.303293 -1.099757 13 1 0 -1.589525 -2.198224 0.307944 14 1 0 -1.893167 -1.256817 -1.209009 15 1 0 1.938403 -1.066420 -1.259859 16 1 0 1.926135 -1.993687 0.288692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4865836 3.0736398 2.0812447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.2207506241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.503501785 A.U. after 13 cycles Convg = 0.5208D-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 -0.006297721 0.050319673 -0.007667377 2 6 0.006151146 -0.033551717 -0.023988377 3 6 0.000436973 -0.032896000 0.016584289 4 6 -0.017170182 0.009984764 0.033868555 5 6 -0.011848654 0.028944640 0.006959789 6 6 0.014659090 -0.019952634 -0.041009317 7 1 0.022182774 -0.058277546 -0.012783917 8 1 -0.001611388 0.002606227 -0.002134945 9 1 0.000109609 -0.001308223 -0.003208079 10 1 0.001377535 -0.004265855 0.001798829 11 1 -0.007455887 0.053332359 0.037862903 12 1 0.001001853 0.003778982 0.002946593 13 1 -0.002210050 0.010512895 0.002436072 14 1 -0.004362221 0.010473639 0.001666887 15 1 0.001333525 -0.010011742 -0.008409589 16 1 0.003703598 -0.009689461 -0.004922315 ------------------------------------------------------------------- Cartesian Forces: Max 0.058277546 RMS 0.020210270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048239534 RMS 0.013691717 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02554 0.00585 0.01712 0.01806 0.01954 Eigenvalues --- 0.03139 0.03293 0.03367 0.04283 0.04695 Eigenvalues --- 0.04905 0.05108 0.05335 0.06442 0.07023 Eigenvalues --- 0.07500 0.08222 0.08617 0.08911 0.09269 Eigenvalues --- 0.10432 0.11195 0.12008 0.12968 0.15997 Eigenvalues --- 0.16003 0.17450 0.21555 0.36026 0.36030 Eigenvalues --- 0.36030 0.36030 0.36050 0.36058 0.36060 Eigenvalues --- 0.36244 0.36369 0.36380 0.39582 0.40966 Eigenvalues --- 0.42244 0.446581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D3 D39 D4 D42 1 0.73973 -0.25508 0.23949 -0.21733 0.20200 D20 D36 D17 D35 R2 1 -0.18634 0.15879 -0.14813 0.12122 -0.11450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01157 0.07597 0.03908 -0.02554 2 R2 -0.51156 -0.11450 -0.00112 0.00585 3 R3 0.00231 -0.03437 0.00025 0.01712 4 R4 0.00238 -0.00041 -0.00844 0.01806 5 R5 -0.05526 -0.03849 0.00494 0.01954 6 R6 -0.00012 -0.00217 -0.00923 0.03139 7 R7 0.52350 0.73973 0.01173 0.03293 8 R8 -0.00324 -0.00061 -0.00864 0.03367 9 R9 -0.00267 -0.00136 -0.00659 0.04283 10 R10 -0.04053 -0.04449 -0.01010 0.04695 11 R11 -0.00266 -0.00081 -0.01215 0.04905 12 R12 -0.00322 -0.00190 0.02379 0.05108 13 R13 0.08540 0.07817 0.00202 0.05335 14 R14 -0.00009 -0.00083 0.01794 0.06442 15 R15 0.00238 -0.00026 0.01950 0.07023 16 R16 0.00229 -0.04130 -0.01008 0.07500 17 A1 -0.00917 0.04887 0.00347 0.08222 18 A2 -0.00584 0.02585 -0.00019 0.08617 19 A3 -0.02468 -0.00996 0.02150 0.08911 20 A4 -0.16169 0.10964 0.01082 0.09269 21 A5 0.11136 0.06432 -0.00261 0.10432 22 A6 0.02479 0.00074 0.00401 0.11195 23 A7 -0.01104 0.00838 -0.03531 0.12008 24 A8 -0.00420 -0.01013 0.08789 0.12968 25 A9 0.01524 0.00179 0.00204 0.15997 26 A10 -0.14461 -0.10216 -0.00227 0.16003 27 A11 0.00123 0.01149 0.00642 0.17450 28 A12 0.04555 0.03095 0.01188 0.21555 29 A13 -0.12051 -0.07998 -0.00857 0.36026 30 A14 0.12973 0.04528 -0.00169 0.36030 31 A15 0.00911 0.01478 -0.00065 0.36030 32 A16 -0.14445 -0.09914 -0.00457 0.36030 33 A17 0.02751 -0.00023 -0.00939 0.36050 34 A18 -0.01930 -0.03520 -0.00021 0.36058 35 A19 0.02038 0.03289 -0.00173 0.36060 36 A20 0.03520 0.01126 -0.03805 0.36244 37 A21 0.00525 0.01506 0.00058 0.36369 38 A22 0.01114 0.00932 -0.01083 0.36380 39 A23 0.00481 0.00619 -0.00003 0.39582 40 A24 -0.01896 -0.01443 -0.01375 0.40966 41 A25 0.12783 0.08338 -0.01200 0.42244 42 A26 0.04717 0.04481 -0.03231 0.44658 43 A27 -0.22454 0.09151 0.000001000.00000 44 A28 -0.03035 -0.00733 0.000001000.00000 45 A29 0.00842 0.01082 0.000001000.00000 46 A30 0.01866 0.01172 0.000001000.00000 47 D1 -0.16555 -0.08675 0.000001000.00000 48 D2 -0.17461 -0.04900 0.000001000.00000 49 D3 0.04607 -0.25508 0.000001000.00000 50 D4 0.03701 -0.21733 0.000001000.00000 51 D5 -0.04695 0.01815 0.000001000.00000 52 D6 -0.05601 0.05590 0.000001000.00000 53 D7 -0.04574 -0.00549 0.000001000.00000 54 D8 0.00364 0.04609 0.000001000.00000 55 D9 -0.03786 0.05651 0.000001000.00000 56 D10 0.01616 -0.04905 0.000001000.00000 57 D11 0.06554 0.00253 0.000001000.00000 58 D12 0.02404 0.01295 0.000001000.00000 59 D13 -0.04751 -0.04104 0.000001000.00000 60 D14 0.00188 0.01053 0.000001000.00000 61 D15 -0.03962 0.02096 0.000001000.00000 62 D16 0.13137 0.00548 0.000001000.00000 63 D17 -0.09186 -0.14813 0.000001000.00000 64 D18 0.06111 0.00984 0.000001000.00000 65 D19 0.14055 -0.03273 0.000001000.00000 66 D20 -0.08267 -0.18634 0.000001000.00000 67 D21 0.07030 -0.02837 0.000001000.00000 68 D22 -0.01273 0.00744 0.000001000.00000 69 D23 0.00686 0.00013 0.000001000.00000 70 D24 -0.00293 0.00247 0.000001000.00000 71 D25 -0.02236 -0.00945 0.000001000.00000 72 D26 -0.00277 -0.01676 0.000001000.00000 73 D27 -0.01256 -0.01442 0.000001000.00000 74 D28 -0.02044 0.00157 0.000001000.00000 75 D29 -0.00084 -0.00574 0.000001000.00000 76 D30 -0.01063 -0.00340 0.000001000.00000 77 D31 0.07555 0.02271 0.000001000.00000 78 D32 -0.03047 0.06029 0.000001000.00000 79 D33 0.02663 -0.03390 0.000001000.00000 80 D34 -0.07939 0.00368 0.000001000.00000 81 D35 0.18336 0.12122 0.000001000.00000 82 D36 0.07734 0.15879 0.000001000.00000 83 D37 0.10306 0.06875 0.000001000.00000 84 D38 -0.02612 -0.03740 0.000001000.00000 85 D39 -0.08502 0.23949 0.000001000.00000 86 D40 0.20737 0.03126 0.000001000.00000 87 D41 0.07818 -0.07489 0.000001000.00000 88 D42 0.01929 0.20200 0.000001000.00000 RFO step: Lambda0=2.834717086D-02 Lambda=-7.25236572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.04474282 RMS(Int)= 0.00348296 Iteration 2 RMS(Cart)= 0.00475033 RMS(Int)= 0.00031608 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00031607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69937 -0.01468 0.00000 -0.03882 -0.03892 2.66044 R2 4.36624 0.04824 0.00000 0.12211 0.12217 4.48841 R3 2.02312 -0.02167 0.00000 -0.00291 -0.00291 2.02021 R4 2.03883 -0.00380 0.00000 -0.00294 -0.00294 2.03589 R5 2.56339 -0.02592 0.00000 -0.00457 -0.00462 2.55878 R6 2.03177 -0.00263 0.00000 -0.00097 -0.00097 2.03080 R7 5.77656 0.00612 0.00000 -0.23277 -0.23283 5.54373 R8 2.03162 -0.00153 0.00000 -0.00113 -0.00113 2.03048 R9 2.03410 -0.00107 0.00000 -0.00039 -0.00039 2.03371 R10 2.56217 -0.02488 0.00000 -0.00083 -0.00076 2.56141 R11 2.03436 -0.00082 0.00000 -0.00043 -0.00043 2.03393 R12 2.03201 -0.00158 0.00000 -0.00063 -0.00063 2.03138 R13 2.71010 -0.01567 0.00000 -0.04039 -0.04029 2.66981 R14 2.03279 -0.00172 0.00000 -0.00086 -0.00086 2.03193 R15 2.03868 -0.00383 0.00000 -0.00303 -0.00303 2.03566 R16 2.02262 -0.02340 0.00000 -0.00141 -0.00141 2.02120 A1 1.59058 0.00769 0.00000 -0.00126 -0.00121 1.58937 A2 2.16720 0.01021 0.00000 -0.00132 -0.00156 2.16565 A3 2.07924 -0.00090 0.00000 0.00413 0.00365 2.08289 A4 1.09105 0.03640 0.00000 0.03134 0.03149 1.12253 A5 1.99275 -0.01304 0.00000 -0.04471 -0.04484 1.94791 A6 2.03446 -0.00700 0.00000 -0.00360 -0.00296 2.03150 A7 2.16966 0.00475 0.00000 0.00003 -0.00022 2.16944 A8 2.04521 -0.00158 0.00000 0.00281 0.00273 2.04794 A9 2.06832 -0.00317 0.00000 -0.00287 -0.00294 2.06539 A10 1.34736 0.01023 0.00000 0.05766 0.05762 1.40499 A11 2.09740 0.00015 0.00000 -0.00145 -0.00267 2.09473 A12 2.10915 -0.00148 0.00000 -0.01019 -0.00928 2.09987 A13 1.74618 -0.00025 0.00000 0.01841 0.01856 1.76474 A14 1.98731 -0.01796 0.00000 -0.05127 -0.05138 1.93593 A15 2.00095 0.00454 0.00000 0.00157 0.00149 2.00244 A16 1.37591 0.01261 0.00000 0.05721 0.05741 1.43332 A17 1.89618 -0.01735 0.00000 -0.03127 -0.03129 1.86490 A18 1.83153 -0.00361 0.00000 -0.00465 -0.00487 1.82666 A19 2.10050 -0.00112 0.00000 -0.00973 -0.00933 2.09117 A20 2.10843 -0.00132 0.00000 -0.00266 -0.00303 2.10540 A21 1.99021 0.00579 0.00000 0.00301 0.00270 1.99291 A22 2.17969 0.00190 0.00000 -0.00318 -0.00319 2.17651 A23 2.06322 -0.00149 0.00000 -0.00324 -0.00340 2.05981 A24 2.03978 -0.00047 0.00000 0.00562 0.00545 2.04523 A25 1.67889 0.00258 0.00000 -0.02116 -0.02095 1.65794 A26 1.92708 -0.01179 0.00000 -0.03405 -0.03429 1.89279 A27 1.06470 0.04033 0.00000 0.04382 0.04383 1.10853 A28 2.06475 0.00259 0.00000 0.00726 0.00649 2.07124 A29 2.16546 0.00519 0.00000 -0.00037 -0.00023 2.16523 A30 2.05114 -0.00563 0.00000 -0.00759 -0.00703 2.04411 D1 -1.81739 0.01675 0.00000 0.06649 0.06661 -1.75078 D2 1.32309 0.01311 0.00000 0.03590 0.03596 1.35905 D3 -2.81234 -0.03166 0.00000 0.02688 0.02688 -2.78546 D4 0.32814 -0.03530 0.00000 -0.00371 -0.00377 0.32438 D5 0.25403 0.00589 0.00000 0.01379 0.01374 0.26777 D6 -2.88868 0.00226 0.00000 -0.01680 -0.01691 -2.90559 D7 -0.02424 -0.00008 0.00000 0.00383 0.00352 -0.02072 D8 2.12800 -0.00023 0.00000 -0.01164 -0.01119 2.11682 D9 -2.21886 0.00609 0.00000 0.00309 0.00300 -2.21585 D10 2.21910 -0.00706 0.00000 -0.00912 -0.00918 2.20992 D11 -1.91184 -0.00721 0.00000 -0.02459 -0.02389 -1.93573 D12 0.02449 -0.00090 0.00000 -0.00986 -0.00970 0.01479 D13 -2.16857 0.00084 0.00000 0.01383 0.01316 -2.15542 D14 -0.01633 0.00068 0.00000 -0.00164 -0.00155 -0.01788 D15 1.92000 0.00700 0.00000 0.01309 0.01264 1.93263 D16 1.70770 -0.01564 0.00000 -0.03672 -0.03669 1.67101 D17 -2.92975 -0.01017 0.00000 0.01774 0.01772 -2.91203 D18 -0.21804 -0.00040 0.00000 -0.00907 -0.00909 -0.22713 D19 -1.43277 -0.01196 0.00000 -0.00576 -0.00576 -1.43852 D20 0.21297 -0.00649 0.00000 0.04871 0.04865 0.26162 D21 2.92468 0.00328 0.00000 0.02190 0.02184 2.94652 D22 -0.00972 -0.00018 0.00000 -0.00368 -0.00325 -0.01297 D23 -2.07769 -0.00320 0.00000 -0.01054 -0.00964 -2.08734 D24 2.07039 0.00120 0.00000 0.00509 0.00580 2.07620 D25 -2.08480 -0.00116 0.00000 -0.00365 -0.00427 -2.08907 D26 2.13041 -0.00419 0.00000 -0.01051 -0.01066 2.11975 D27 -0.00468 0.00021 0.00000 0.00513 0.00479 0.00010 D28 2.05538 0.00244 0.00000 0.00810 0.00754 2.06292 D29 -0.01259 -0.00058 0.00000 0.00124 0.00115 -0.01144 D30 -2.14769 0.00382 0.00000 0.01687 0.01660 -2.13109 D31 -1.56804 0.01142 0.00000 0.01742 0.01729 -1.55075 D32 1.53843 0.00906 0.00000 -0.01087 -0.01088 1.52756 D33 0.26787 -0.00167 0.00000 0.01325 0.01313 0.28100 D34 -2.90885 -0.00403 0.00000 -0.01505 -0.01503 -2.92388 D35 2.95499 0.00834 0.00000 -0.00995 -0.01005 2.94494 D36 -0.22172 0.00597 0.00000 -0.03824 -0.03821 -0.25994 D37 1.74419 -0.01751 0.00000 -0.05825 -0.05831 1.68587 D38 -0.30112 -0.00605 0.00000 -0.00616 -0.00608 -0.30720 D39 2.77365 0.03288 0.00000 -0.01915 -0.01914 2.75452 D40 -1.36271 -0.01515 0.00000 -0.03013 -0.03020 -1.39291 D41 2.87517 -0.00369 0.00000 0.02195 0.02203 2.89720 D42 -0.33324 0.03524 0.00000 0.00896 0.00897 -0.32427 Item Value Threshold Converged? Maximum Force 0.048240 0.000450 NO RMS Force 0.013692 0.000300 NO Maximum Displacement 0.199717 0.001800 NO RMS Displacement 0.047523 0.001200 NO Predicted change in Energy=-1.348362D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150643 -2.539830 0.586200 2 6 0 -0.813668 -2.146245 0.387154 3 6 0 -0.311213 -1.722338 -0.796604 4 6 0 -0.928864 0.872634 0.424348 5 6 0 -1.363521 0.082917 1.436590 6 6 0 -2.674154 -0.432512 1.548777 7 1 0 -2.629531 -2.572900 1.541416 8 1 0 -0.162821 -2.159362 1.242200 9 1 0 -0.650372 -0.221950 2.181332 10 1 0 -3.459657 0.021756 0.968230 11 1 0 -2.930702 -1.296772 2.124301 12 1 0 -2.771657 -2.750844 -0.268487 13 1 0 0.751677 -1.640250 -0.930939 14 1 0 -0.870413 -1.862271 -1.705396 15 1 0 -1.641697 1.358506 -0.219266 16 1 0 0.019231 1.374971 0.489985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407846 0.000000 3 C 2.442118 1.354046 0.000000 4 C 3.628202 3.021305 2.933615 0.000000 5 C 2.867321 2.524444 3.058342 1.355439 0.000000 6 C 2.375165 2.783462 3.570428 2.452302 1.412803 7 H 1.069048 2.193562 3.400645 4.001477 2.944000 8 H 2.127564 1.074653 2.090390 3.232446 2.550938 9 H 3.188703 2.636029 3.351760 2.088700 1.075252 10 H 2.901928 3.469746 4.008641 2.724833 2.148695 11 H 2.125898 2.867249 3.946456 3.406394 2.198304 12 H 1.077347 2.151541 2.718551 4.123773 3.594488 13 H 3.396236 2.108010 1.074486 3.312946 3.612280 14 H 2.710994 2.112493 1.076192 3.466833 3.728135 15 H 4.013082 3.651939 3.405159 1.076309 2.108641 16 H 4.476971 3.619841 3.370137 1.074958 2.116003 6 7 8 9 10 6 C 0.000000 7 H 2.140866 0.000000 8 H 3.063135 2.518968 0.000000 9 H 2.130765 3.139033 2.207542 0.000000 10 H 1.077223 2.783863 3.962508 3.069706 0.000000 11 H 1.069575 1.434909 3.030401 2.521587 1.831614 12 H 2.947308 1.824175 3.072142 4.110569 3.112896 13 H 4.398175 4.291264 2.414191 3.696423 4.909628 14 H 3.985892 3.760489 3.045862 4.224420 4.171572 15 H 2.720236 4.419476 4.086362 3.040302 2.549907 16 H 3.412089 4.868996 3.618077 2.420574 3.763319 11 12 13 14 15 11 H 0.000000 12 H 2.804471 0.000000 13 H 4.797123 3.753152 0.000000 14 H 4.385335 2.543423 1.811148 0.000000 15 H 3.768864 4.262158 3.902212 3.629995 0.000000 16 H 4.302476 5.038520 3.412779 4.011346 1.806098 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 -1.266641 1.180041 -0.143982 2 6 0 -1.231505 -0.095416 0.451002 3 6 0 -1.411161 -1.256549 -0.222002 4 6 0 1.520196 -1.141647 -0.228579 5 6 0 1.290318 0.018326 0.433865 6 6 0 1.106271 1.275072 -0.184785 7 1 0 -0.830479 2.055042 0.288454 8 1 0 -1.019874 -0.143355 1.503519 9 1 0 1.184388 -0.023061 1.503086 10 1 0 1.424924 1.399990 -1.206188 11 1 0 0.603633 2.100466 0.273550 12 1 0 -1.685143 1.291016 -1.130500 13 1 0 -1.581389 -2.169910 0.317733 14 1 0 -1.798319 -1.248089 -1.226107 15 1 0 1.829161 -1.117111 -1.259297 16 1 0 1.828234 -2.023950 0.302635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4986018 3.1187013 2.1083474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 221.8978147999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.516944494 A.U. after 13 cycles Convg = 0.3645D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008902671 0.045977275 -0.004136181 2 6 0.003954788 -0.031224834 -0.014742700 3 6 0.004015505 -0.027137247 0.006307646 4 6 -0.013008481 0.013937801 0.024401984 5 6 -0.010932625 0.023205358 0.011069210 6 6 0.012094202 -0.021980514 -0.036151962 7 1 0.017764399 -0.045697620 -0.008055555 8 1 -0.001057987 0.003268638 -0.000566726 9 1 0.000702636 -0.002565772 -0.002603250 10 1 0.000573998 -0.003886683 0.000714958 11 1 -0.005551271 0.040638617 0.030509706 12 1 0.000056821 0.003320292 0.002256071 13 1 -0.001595090 0.010879204 0.002424413 14 1 -0.003631653 0.010209502 0.001581270 15 1 0.001661891 -0.009392298 -0.008009928 16 1 0.003855538 -0.009551718 -0.004998956 ------------------------------------------------------------------- Cartesian Forces: Max 0.045977275 RMS 0.016807311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032084885 RMS 0.010428322 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03370 -0.00380 0.00613 0.01726 0.01913 Eigenvalues --- 0.02362 0.03349 0.03409 0.04111 0.04909 Eigenvalues --- 0.05110 0.05497 0.06013 0.06759 0.07181 Eigenvalues --- 0.07711 0.08000 0.08197 0.08464 0.08973 Eigenvalues --- 0.09692 0.10950 0.12184 0.12994 0.15986 Eigenvalues --- 0.15999 0.17411 0.21754 0.36028 0.36030 Eigenvalues --- 0.36030 0.36033 0.36053 0.36059 0.36064 Eigenvalues --- 0.36335 0.36369 0.36518 0.39708 0.41038 Eigenvalues --- 0.42363 0.469241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D3 D39 D20 D1 1 0.79492 -0.20776 0.19689 -0.14543 -0.14491 D41 D37 D21 A16 A10 1 -0.13628 0.13050 -0.12884 -0.12397 -0.11985 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01447 0.06531 0.01237 -0.03370 2 R2 -0.52737 0.10683 -0.03719 -0.00380 3 R3 0.00177 -0.03628 0.00393 0.00613 4 R4 0.00220 -0.00089 0.00038 0.01726 5 R5 -0.05877 -0.06030 -0.00164 0.01913 6 R6 -0.00026 -0.00650 -0.00865 0.02362 7 R7 0.54064 0.79492 -0.00281 0.03349 8 R8 -0.00356 0.00002 0.00066 0.03409 9 R9 -0.00289 -0.00047 0.00757 0.04111 10 R10 -0.04581 -0.05658 0.00297 0.04909 11 R11 -0.00287 -0.00043 -0.00159 0.05110 12 R12 -0.00351 0.00099 -0.00078 0.05497 13 R13 0.08049 0.06859 0.00153 0.06013 14 R14 -0.00019 -0.00469 0.00745 0.06759 15 R15 0.00219 -0.00113 0.01923 0.07181 16 R16 0.00183 -0.04112 -0.00475 0.07711 17 A1 0.00407 0.00940 0.00582 0.08000 18 A2 -0.00168 0.03821 0.00243 0.08197 19 A3 -0.02287 -0.01813 0.00951 0.08464 20 A4 -0.16530 0.05537 -0.00903 0.08973 21 A5 0.10306 0.10392 0.00095 0.09692 22 A6 0.01824 -0.00673 -0.00115 0.10950 23 A7 -0.01084 -0.00155 -0.01965 0.12184 24 A8 -0.00492 0.00057 0.07231 0.12994 25 A9 0.01551 0.00435 0.00113 0.15986 26 A10 -0.13787 -0.11985 0.00178 0.15999 27 A11 0.00710 -0.00665 0.00574 0.17411 28 A12 0.04298 0.00773 0.00770 0.21754 29 A13 -0.11599 -0.01489 -0.00074 0.36028 30 A14 0.11638 0.11591 -0.00020 0.36030 31 A15 0.01041 0.00505 -0.00004 0.36030 32 A16 -0.14473 -0.12397 -0.00039 0.36033 33 A17 0.02337 0.08015 -0.00229 0.36053 34 A18 -0.01865 0.02911 0.00007 0.36059 35 A19 0.02026 0.01469 -0.00024 0.36064 36 A20 0.03821 -0.00990 0.01288 0.36335 37 A21 0.00713 0.00088 0.00047 0.36369 38 A22 0.00914 0.00673 -0.02317 0.36518 39 A23 0.00633 0.00335 0.00173 0.39708 40 A24 -0.02052 -0.00245 -0.00560 0.41038 41 A25 0.13158 0.02128 0.00530 0.42363 42 A26 0.04547 0.09440 -0.02676 0.46924 43 A27 -0.22356 0.04512 0.000001000.00000 44 A28 -0.02827 -0.01644 0.000001000.00000 45 A29 0.01130 0.01779 0.000001000.00000 46 A30 0.01328 0.01083 0.000001000.00000 47 D1 -0.15243 -0.14491 0.000001000.00000 48 D2 -0.16163 -0.01733 0.000001000.00000 49 D3 0.05303 -0.20776 0.000001000.00000 50 D4 0.04383 -0.08019 0.000001000.00000 51 D5 -0.03453 -0.02126 0.000001000.00000 52 D6 -0.04373 0.10631 0.000001000.00000 53 D7 -0.03663 0.00574 0.000001000.00000 54 D8 0.00596 0.02707 0.000001000.00000 55 D9 -0.03323 0.00844 0.000001000.00000 56 D10 0.01679 0.02525 0.000001000.00000 57 D11 0.05938 0.04657 0.000001000.00000 58 D12 0.02019 0.02795 0.000001000.00000 59 D13 -0.04129 -0.00696 0.000001000.00000 60 D14 0.00130 0.01436 0.000001000.00000 61 D15 -0.03789 -0.00427 0.000001000.00000 62 D16 0.11035 0.06712 0.000001000.00000 63 D17 -0.10204 -0.01673 0.000001000.00000 64 D18 0.05187 -0.00015 0.000001000.00000 65 D19 0.11999 -0.06157 0.000001000.00000 66 D20 -0.09240 -0.14543 0.000001000.00000 67 D21 0.06151 -0.12884 0.000001000.00000 68 D22 -0.01782 0.01068 0.000001000.00000 69 D23 -0.00018 0.02804 0.000001000.00000 70 D24 -0.01030 -0.02740 0.000001000.00000 71 D25 -0.01648 0.03206 0.000001000.00000 72 D26 0.00117 0.04942 0.000001000.00000 73 D27 -0.00895 -0.00602 0.000001000.00000 74 D28 -0.01692 -0.01997 0.000001000.00000 75 D29 0.00072 -0.00261 0.000001000.00000 76 D30 -0.00940 -0.05805 0.000001000.00000 77 D31 0.08193 -0.06570 0.000001000.00000 78 D32 -0.01652 0.08171 0.000001000.00000 79 D33 0.02858 -0.04212 0.000001000.00000 80 D34 -0.06988 0.10529 0.000001000.00000 81 D35 0.18738 -0.02826 0.000001000.00000 82 D36 0.08893 0.11915 0.000001000.00000 83 D37 0.09584 0.13050 0.000001000.00000 84 D38 -0.03266 0.01020 0.000001000.00000 85 D39 -0.08865 0.19689 0.000001000.00000 86 D40 0.19267 -0.01597 0.000001000.00000 87 D41 0.06417 -0.13628 0.000001000.00000 88 D42 0.00818 0.05041 0.000001000.00000 RFO step: Lambda0=4.054775297D-03 Lambda=-6.28179565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.06451880 RMS(Int)= 0.00369684 Iteration 2 RMS(Cart)= 0.00301968 RMS(Int)= 0.00205641 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00205640 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00205640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66044 -0.00902 0.00000 -0.00494 -0.00511 2.65534 R2 4.48841 0.03208 0.00000 -0.11378 -0.11415 4.37427 R3 2.02021 -0.01374 0.00000 -0.00491 -0.00491 2.01530 R4 2.03589 -0.00247 0.00000 -0.00162 -0.00162 2.03427 R5 2.55878 -0.01266 0.00000 0.01611 0.01599 2.57476 R6 2.03080 -0.00113 0.00000 0.00344 0.00344 2.03424 R7 5.54373 0.00326 0.00000 -0.10539 -0.10503 5.43870 R8 2.03048 -0.00105 0.00000 -0.00127 -0.00127 2.02922 R9 2.03371 -0.00078 0.00000 -0.00117 -0.00117 2.03254 R10 2.56141 -0.01349 0.00000 0.00702 0.00707 2.56848 R11 2.03393 -0.00055 0.00000 -0.00061 -0.00061 2.03332 R12 2.03138 -0.00137 0.00000 -0.00339 -0.00339 2.02798 R13 2.66981 -0.01084 0.00000 -0.01067 -0.01057 2.65924 R14 2.03193 -0.00061 0.00000 0.00320 0.00320 2.03513 R15 2.03566 -0.00244 0.00000 -0.00125 -0.00125 2.03440 R16 2.02120 -0.01509 0.00000 -0.00695 -0.00695 2.01425 A1 1.58937 0.00627 0.00000 0.04188 0.04200 1.63137 A2 2.16565 0.00650 0.00000 -0.00712 -0.01499 2.15065 A3 2.08289 0.00014 0.00000 0.01410 0.01395 2.09684 A4 1.12253 0.02907 0.00000 0.10408 0.10699 1.22952 A5 1.94791 -0.01143 0.00000 -0.06001 -0.06048 1.88742 A6 2.03150 -0.00450 0.00000 0.00204 0.00362 2.03512 A7 2.16944 0.00434 0.00000 0.01345 0.01249 2.18193 A8 2.04794 -0.00184 0.00000 -0.00981 -0.01065 2.03729 A9 2.06539 -0.00261 0.00000 -0.00577 -0.00665 2.05873 A10 1.40499 0.00839 0.00000 0.04062 0.04013 1.44512 A11 2.09473 0.00055 0.00000 0.02048 0.02017 2.11490 A12 2.09987 -0.00058 0.00000 0.01413 0.01427 2.11414 A13 1.76474 -0.00129 0.00000 -0.05039 -0.05106 1.71368 A14 1.93593 -0.01577 0.00000 -0.09421 -0.09483 1.84110 A15 2.00244 0.00381 0.00000 0.01343 0.00709 2.00952 A16 1.43332 0.01075 0.00000 0.04883 0.04864 1.48196 A17 1.86490 -0.01545 0.00000 -0.09548 -0.09628 1.76862 A18 1.82666 -0.00420 0.00000 -0.05749 -0.05831 1.76835 A19 2.09117 -0.00010 0.00000 0.01527 0.01570 2.10687 A20 2.10540 -0.00090 0.00000 0.01509 0.01515 2.12055 A21 1.99291 0.00485 0.00000 0.01842 0.01186 2.00477 A22 2.17651 0.00192 0.00000 0.00227 0.00123 2.17774 A23 2.05981 -0.00100 0.00000 0.00200 0.00084 2.06066 A24 2.04523 -0.00107 0.00000 -0.00883 -0.00986 2.03538 A25 1.65794 0.00301 0.00000 0.04536 0.04588 1.70382 A26 1.89279 -0.01068 0.00000 -0.06225 -0.06291 1.82988 A27 1.10853 0.03169 0.00000 0.10514 0.10731 1.21583 A28 2.07124 0.00253 0.00000 0.01733 0.01724 2.08848 A29 2.16523 0.00339 0.00000 -0.00587 -0.01365 2.15157 A30 2.04411 -0.00391 0.00000 -0.00326 -0.00180 2.04231 D1 -1.75078 0.01446 0.00000 0.08431 0.08477 -1.66601 D2 1.35905 0.01041 0.00000 0.00398 0.00409 1.36314 D3 -2.78546 -0.02473 0.00000 -0.08266 -0.08190 -2.86735 D4 0.32438 -0.02878 0.00000 -0.16299 -0.16258 0.16179 D5 0.26777 0.00494 0.00000 0.04388 0.04408 0.31185 D6 -2.90559 0.00089 0.00000 -0.03645 -0.03660 -2.94219 D7 -0.02072 -0.00015 0.00000 -0.00607 -0.00614 -0.02686 D8 2.11682 0.00061 0.00000 0.01379 0.01186 2.12868 D9 -2.21585 0.00559 0.00000 0.05208 0.04685 -2.16901 D10 2.20992 -0.00648 0.00000 -0.07564 -0.07044 2.13949 D11 -1.93573 -0.00572 0.00000 -0.05577 -0.05243 -1.98816 D12 0.01479 -0.00074 0.00000 -0.01748 -0.01744 -0.00266 D13 -2.15542 -0.00020 0.00000 -0.02549 -0.02368 -2.17909 D14 -0.01788 0.00056 0.00000 -0.00562 -0.00567 -0.02355 D15 1.93263 0.00554 0.00000 0.03266 0.02931 1.96195 D16 1.67101 -0.01351 0.00000 -0.08086 -0.08143 1.58958 D17 -2.91203 -0.01036 0.00000 -0.11838 -0.11934 -3.03137 D18 -0.22713 0.00006 0.00000 0.00521 0.00549 -0.22164 D19 -1.43852 -0.00944 0.00000 0.00027 0.00022 -1.43831 D20 0.26162 -0.00629 0.00000 -0.03725 -0.03769 0.22393 D21 2.94652 0.00413 0.00000 0.08635 0.08714 3.03365 D22 -0.01297 0.00023 0.00000 -0.00252 -0.00255 -0.01552 D23 -2.08734 -0.00243 0.00000 -0.03079 -0.02851 -2.11585 D24 2.07620 0.00173 0.00000 0.02451 0.02256 2.09876 D25 -2.08907 -0.00154 0.00000 -0.03298 -0.03123 -2.12030 D26 2.11975 -0.00420 0.00000 -0.06125 -0.05719 2.06256 D27 0.00010 -0.00004 0.00000 -0.00595 -0.00612 -0.00601 D28 2.06292 0.00218 0.00000 0.02470 0.02259 2.08551 D29 -0.01144 -0.00048 0.00000 -0.00356 -0.00338 -0.01482 D30 -2.13109 0.00368 0.00000 0.05173 0.04770 -2.08339 D31 -1.55075 0.00995 0.00000 0.08526 0.08568 -1.46507 D32 1.52756 0.00708 0.00000 -0.00328 -0.00341 1.52414 D33 0.28100 -0.00188 0.00000 0.00251 0.00225 0.28325 D34 -2.92388 -0.00475 0.00000 -0.08602 -0.08684 -3.01072 D35 2.94494 0.00863 0.00000 0.12412 0.12492 3.06987 D36 -0.25994 0.00576 0.00000 0.03558 0.03583 -0.22411 D37 1.68587 -0.01474 0.00000 -0.08315 -0.08343 1.60244 D38 -0.30720 -0.00482 0.00000 -0.04397 -0.04411 -0.35132 D39 2.75452 0.02572 0.00000 0.08134 0.08071 2.83523 D40 -1.39291 -0.01189 0.00000 0.00437 0.00415 -1.38877 D41 2.89720 -0.00197 0.00000 0.04354 0.04347 2.94066 D42 -0.32427 0.02857 0.00000 0.16885 0.16829 -0.15598 Item Value Threshold Converged? Maximum Force 0.032085 0.000450 NO RMS Force 0.010428 0.000300 NO Maximum Displacement 0.257539 0.001800 NO RMS Displacement 0.064760 0.001200 NO Predicted change in Energy=-3.032545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.164525 -2.512623 0.595697 2 6 0 -0.816872 -2.177816 0.380827 3 6 0 -0.307834 -1.695340 -0.787300 4 6 0 -0.917153 0.846257 0.417729 5 6 0 -1.384345 0.105053 1.456822 6 6 0 -2.673138 -0.455557 1.527318 7 1 0 -2.583919 -2.654091 1.565959 8 1 0 -0.166168 -2.215261 1.237549 9 1 0 -0.686723 -0.191318 2.221872 10 1 0 -3.460742 -0.059955 0.909125 11 1 0 -2.933269 -1.241048 2.199234 12 1 0 -2.821751 -2.673071 -0.241644 13 1 0 0.748707 -1.553800 -0.916786 14 1 0 -0.879671 -1.725987 -1.697754 15 1 0 -1.593841 1.266460 -0.305647 16 1 0 0.053239 1.303607 0.446843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405145 0.000000 3 C 2.455185 1.362506 0.000000 4 C 3.587434 3.025961 2.878035 0.000000 5 C 2.863990 2.586751 3.071869 1.359179 0.000000 6 C 2.314762 2.779630 3.534004 2.451406 1.407210 7 H 1.066449 2.180328 3.411392 4.043387 3.010608 8 H 2.119865 1.076471 2.095328 3.257143 2.629809 9 H 3.196373 2.711561 3.385374 2.093942 1.076946 10 H 2.791772 3.428481 3.936136 2.744546 2.153746 11 H 2.186138 2.943344 4.002333 3.405191 2.182275 12 H 1.076490 2.156916 2.751995 4.055606 3.559339 13 H 3.419630 2.127025 1.073816 3.211899 3.596626 14 H 2.744005 2.128049 1.075575 3.330633 3.682221 15 H 3.926776 3.596939 3.264670 1.075988 2.121098 16 H 4.416361 3.589117 3.263000 1.073162 2.126791 6 7 8 9 10 6 C 0.000000 7 H 2.200683 0.000000 8 H 3.076593 2.479101 0.000000 9 H 2.120866 3.177236 2.310026 0.000000 10 H 1.076560 2.815988 3.950623 3.071765 0.000000 11 H 1.065896 1.587380 3.087196 2.479801 1.826906 12 H 2.840542 1.823281 3.074040 4.097116 2.925910 13 H 4.346126 4.298961 2.432218 3.710524 4.825452 14 H 3.902769 3.797059 3.060143 4.213776 4.029070 15 H 2.736784 4.455771 4.067197 3.055542 2.592367 16 H 3.419827 4.885734 3.613280 2.435790 3.797508 11 12 13 14 15 11 H 0.000000 12 H 2.832139 0.000000 13 H 4.833667 3.802204 0.000000 14 H 4.431584 2.605551 1.814160 0.000000 15 H 3.788943 4.126956 3.716839 3.376795 0.000000 16 H 4.297135 4.955154 3.241594 3.827278 1.811213 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 -1.235333 1.182938 -0.155927 2 6 0 -1.261754 -0.083007 0.453266 3 6 0 -1.385002 -1.267096 -0.209432 4 6 0 1.490584 -1.148508 -0.214401 5 6 0 1.322187 0.035524 0.431416 6 6 0 1.077405 1.267798 -0.202479 7 1 0 -0.900396 2.064307 0.342390 8 1 0 -1.070575 -0.114834 1.512146 9 1 0 1.235534 0.019423 1.504750 10 1 0 1.328007 1.391135 -1.242175 11 1 0 0.685607 2.119081 0.305404 12 1 0 -1.595585 1.305855 -1.162874 13 1 0 -1.498944 -2.192737 0.322815 14 1 0 -1.672998 -1.297241 -1.245294 15 1 0 1.701464 -1.174049 -1.269213 16 1 0 1.739361 -2.046831 0.317390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493088 3.1773444 2.1295614 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 222.0986422468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.546455879 A.U. after 13 cycles Convg = 0.3497D-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 -0.011243095 0.048832920 0.001551641 2 6 0.013120146 -0.017584258 -0.023347491 3 6 -0.003702397 -0.022586755 0.014731260 4 6 -0.013628462 0.005221649 0.022366177 5 6 0.000511957 0.022238154 -0.000322931 6 6 0.007849933 -0.030311968 -0.034179028 7 1 0.013164124 -0.037456765 -0.006317419 8 1 -0.000348824 0.001181914 -0.001820284 9 1 0.000227386 0.000416376 -0.001974462 10 1 0.000924031 -0.002138692 0.001497729 11 1 -0.006508620 0.032121261 0.025312061 12 1 0.000717820 0.002214625 0.001910970 13 1 -0.001632593 0.006034045 0.003733360 14 1 -0.003064159 0.006259775 0.002542673 15 1 0.001115377 -0.007733126 -0.004175696 16 1 0.002497375 -0.006709156 -0.001508559 ------------------------------------------------------------------- Cartesian Forces: Max 0.048832920 RMS 0.015298691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026947045 RMS 0.008649799 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03151 -0.00568 0.00619 0.01749 0.01933 Eigenvalues --- 0.02420 0.03424 0.03712 0.04235 0.05235 Eigenvalues --- 0.05357 0.05557 0.06715 0.07147 0.07316 Eigenvalues --- 0.07883 0.08008 0.08219 0.08316 0.08681 Eigenvalues --- 0.09729 0.10429 0.11977 0.12746 0.15849 Eigenvalues --- 0.15904 0.17685 0.21835 0.36028 0.36030 Eigenvalues --- 0.36030 0.36035 0.36053 0.36059 0.36064 Eigenvalues --- 0.36362 0.36369 0.36549 0.39726 0.41344 Eigenvalues --- 0.42616 0.469801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D3 D39 D20 D1 1 0.80616 -0.22330 0.20838 -0.16440 -0.13577 D36 D4 A16 D37 A10 1 0.13469 -0.12155 -0.11973 0.11865 -0.11735 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01434 0.06924 0.01491 -0.03151 2 R2 -0.53947 0.06353 -0.04101 -0.00568 3 R3 0.00137 -0.03860 0.00374 0.00619 4 R4 0.00209 -0.00008 -0.00001 0.01749 5 R5 -0.05840 -0.04178 0.00073 0.01933 6 R6 -0.00006 -0.00454 -0.00436 0.02420 7 R7 0.53929 0.80616 -0.00199 0.03424 8 R8 -0.00369 0.00047 -0.00037 0.03712 9 R9 -0.00300 -0.00047 0.00552 0.04235 10 R10 -0.04686 -0.04506 -0.00210 0.05235 11 R11 -0.00295 0.00000 0.00044 0.05357 12 R12 -0.00378 0.00013 -0.00079 0.05557 13 R13 0.08041 0.07049 -0.00429 0.06715 14 R14 0.00000 -0.00284 0.00436 0.07147 15 R15 0.00209 -0.00014 0.01218 0.07316 16 R16 0.00130 -0.04476 -0.00145 0.07883 17 A1 0.00669 0.01335 0.00377 0.08008 18 A2 0.00520 0.03481 0.00122 0.08219 19 A3 -0.01683 -0.02421 0.00490 0.08316 20 A4 -0.16401 0.07026 -0.00781 0.08681 21 A5 0.09960 0.10136 -0.00529 0.09729 22 A6 0.01394 -0.01698 0.00167 0.10429 23 A7 -0.01114 0.00469 0.04805 0.11977 24 A8 -0.00610 -0.00009 0.02664 0.12746 25 A9 0.01584 0.00489 0.00112 0.15849 26 A10 -0.13302 -0.11735 0.00091 0.15904 27 A11 0.00209 0.00269 -0.00338 0.17685 28 A12 0.03631 0.01290 0.00424 0.21835 29 A13 -0.11619 -0.04358 -0.00071 0.36028 30 A14 0.11038 0.10064 -0.00015 0.36030 31 A15 0.00681 0.00433 -0.00002 0.36030 32 A16 -0.14196 -0.11973 -0.00135 0.36035 33 A17 0.02111 0.06046 -0.00139 0.36053 34 A18 -0.02145 0.00538 -0.00034 0.36059 35 A19 0.01062 0.02014 -0.00066 0.36064 36 A20 0.03494 -0.00340 0.00411 0.36362 37 A21 0.00451 0.00273 0.00104 0.36369 38 A22 0.00436 0.00879 -0.01501 0.36549 39 A23 0.00964 0.00844 0.00132 0.39726 40 A24 -0.02665 -0.00304 -0.01045 0.41344 41 A25 0.13552 0.03666 0.01292 0.42616 42 A26 0.03798 0.08627 -0.02668 0.46980 43 A27 -0.21615 0.05611 0.000001000.00000 44 A28 -0.02020 -0.02253 0.000001000.00000 45 A29 0.01060 0.01516 0.000001000.00000 46 A30 0.01118 -0.00034 0.000001000.00000 47 D1 -0.14679 -0.13577 0.000001000.00000 48 D2 -0.16068 -0.03402 0.000001000.00000 49 D3 0.04814 -0.22330 0.000001000.00000 50 D4 0.03424 -0.12155 0.000001000.00000 51 D5 -0.02830 -0.01312 0.000001000.00000 52 D6 -0.04220 0.08863 0.000001000.00000 53 D7 -0.03283 0.00167 0.000001000.00000 54 D8 0.01303 0.02105 0.000001000.00000 55 D9 -0.01323 0.00291 0.000001000.00000 56 D10 -0.00238 0.02212 0.000001000.00000 57 D11 0.04349 0.04150 0.000001000.00000 58 D12 0.01722 0.02336 0.000001000.00000 59 D13 -0.04604 -0.00687 0.000001000.00000 60 D14 -0.00017 0.01251 0.000001000.00000 61 D15 -0.02643 -0.00563 0.000001000.00000 62 D16 0.10200 0.05935 0.000001000.00000 63 D17 -0.11348 -0.06180 0.000001000.00000 64 D18 0.05098 0.01088 0.000001000.00000 65 D19 0.11736 -0.04324 0.000001000.00000 66 D20 -0.09812 -0.16440 0.000001000.00000 67 D21 0.06634 -0.09171 0.000001000.00000 68 D22 -0.02118 0.01049 0.000001000.00000 69 D23 -0.00674 0.01067 0.000001000.00000 70 D24 -0.01146 -0.01444 0.000001000.00000 71 D25 -0.01817 0.01593 0.000001000.00000 72 D26 -0.00373 0.01611 0.000001000.00000 73 D27 -0.00845 -0.00900 0.000001000.00000 74 D28 -0.01460 -0.00351 0.000001000.00000 75 D29 -0.00016 -0.00333 0.000001000.00000 76 D30 -0.00489 -0.02844 0.000001000.00000 77 D31 0.08654 -0.04552 0.000001000.00000 78 D32 -0.01738 0.06831 0.000001000.00000 79 D33 0.02785 -0.04522 0.000001000.00000 80 D34 -0.07606 0.06861 0.000001000.00000 81 D35 0.19712 0.02086 0.000001000.00000 82 D36 0.09320 0.13469 0.000001000.00000 83 D37 0.08946 0.11865 0.000001000.00000 84 D38 -0.03946 -0.00181 0.000001000.00000 85 D39 -0.08284 0.20838 0.000001000.00000 86 D40 0.18919 0.00542 0.000001000.00000 87 D41 0.06028 -0.11504 0.000001000.00000 88 D42 0.01690 0.09516 0.000001000.00000 RFO step: Lambda0=5.933922908D-03 Lambda=-5.61779768D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.05547225 RMS(Int)= 0.00229206 Iteration 2 RMS(Cart)= 0.00201297 RMS(Int)= 0.00109426 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00109425 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65534 -0.00320 0.00000 -0.00366 -0.00368 2.65166 R2 4.37427 0.01477 0.00000 -0.14984 -0.15041 4.22386 R3 2.01530 -0.00596 0.00000 0.00763 0.00763 2.02293 R4 2.03427 -0.00225 0.00000 -0.00266 -0.00266 2.03161 R5 2.57476 -0.02539 0.00000 -0.02578 -0.02588 2.54888 R6 2.03424 -0.00170 0.00000 -0.00012 -0.00012 2.03411 R7 5.43870 0.00122 0.00000 -0.16328 -0.16271 5.27599 R8 2.02922 -0.00126 0.00000 -0.00237 -0.00237 2.02685 R9 2.03254 -0.00070 0.00000 -0.00122 -0.00122 2.03132 R10 2.56848 -0.02086 0.00000 -0.01870 -0.01867 2.54981 R11 2.03332 -0.00091 0.00000 -0.00184 -0.00184 2.03148 R12 2.02798 -0.00064 0.00000 -0.00150 -0.00150 2.02649 R13 2.65924 -0.00243 0.00000 -0.00381 -0.00393 2.65531 R14 2.03513 -0.00137 0.00000 -0.00040 -0.00040 2.03473 R15 2.03440 -0.00232 0.00000 -0.00266 -0.00266 2.03174 R16 2.01425 -0.00613 0.00000 0.00880 0.00880 2.02305 A1 1.63137 0.00747 0.00000 0.04410 0.04444 1.67581 A2 2.15065 0.00159 0.00000 -0.02117 -0.02627 2.12438 A3 2.09684 -0.00011 0.00000 0.01027 0.01040 2.10724 A4 1.22952 0.02338 0.00000 0.08232 0.08484 1.31436 A5 1.88742 -0.00999 0.00000 -0.05772 -0.05800 1.82943 A6 2.03512 -0.00227 0.00000 0.00796 0.00913 2.04425 A7 2.18193 0.00123 0.00000 -0.00054 -0.00112 2.18081 A8 2.03729 -0.00035 0.00000 -0.00205 -0.00226 2.03503 A9 2.05873 -0.00112 0.00000 -0.00215 -0.00246 2.05627 A10 1.44512 0.00614 0.00000 0.03784 0.03777 1.48289 A11 2.11490 -0.00079 0.00000 -0.00112 -0.00130 2.11360 A12 2.11414 -0.00034 0.00000 0.00197 0.00247 2.11661 A13 1.71368 0.00096 0.00000 -0.00475 -0.00497 1.70870 A14 1.84110 -0.01293 0.00000 -0.07362 -0.07360 1.76750 A15 2.00952 0.00282 0.00000 0.01147 0.01038 2.01990 A16 1.48196 0.00718 0.00000 0.04145 0.04159 1.52355 A17 1.76862 -0.01229 0.00000 -0.06870 -0.06888 1.69974 A18 1.76835 -0.00123 0.00000 -0.01838 -0.01872 1.74963 A19 2.10687 -0.00025 0.00000 0.00118 0.00181 2.10868 A20 2.12055 -0.00097 0.00000 0.00128 0.00122 2.12177 A21 2.00477 0.00317 0.00000 0.01226 0.01072 2.01549 A22 2.17774 0.00017 0.00000 -0.00357 -0.00400 2.17374 A23 2.06066 -0.00070 0.00000 -0.00184 -0.00220 2.05846 A24 2.03538 0.00034 0.00000 -0.00077 -0.00104 2.03434 A25 1.70382 0.00239 0.00000 0.02962 0.02952 1.73334 A26 1.82988 -0.00828 0.00000 -0.05063 -0.05064 1.77925 A27 1.21583 0.02695 0.00000 0.09112 0.09297 1.30880 A28 2.08848 0.00209 0.00000 0.01299 0.01284 2.10132 A29 2.15157 -0.00116 0.00000 -0.01913 -0.02347 2.12811 A30 2.04231 -0.00189 0.00000 0.00270 0.00365 2.04596 D1 -1.66601 0.01133 0.00000 0.07632 0.07635 -1.58966 D2 1.36314 0.00866 0.00000 0.02552 0.02537 1.38850 D3 -2.86735 -0.02173 0.00000 -0.05723 -0.05622 -2.92357 D4 0.16179 -0.02441 0.00000 -0.10803 -0.10720 0.05459 D5 0.31185 0.00424 0.00000 0.03941 0.03956 0.35141 D6 -2.94219 0.00156 0.00000 -0.01139 -0.01142 -2.95361 D7 -0.02686 0.00008 0.00000 -0.00004 -0.00030 -0.02717 D8 2.12868 0.00054 0.00000 0.00913 0.00786 2.13654 D9 -2.16901 0.00430 0.00000 0.03814 0.03478 -2.13423 D10 2.13949 -0.00502 0.00000 -0.05367 -0.05031 2.08918 D11 -1.98816 -0.00456 0.00000 -0.04451 -0.04215 -2.03030 D12 -0.00266 -0.00080 0.00000 -0.01549 -0.01523 -0.01789 D13 -2.17909 -0.00015 0.00000 -0.01367 -0.01262 -2.19172 D14 -0.02355 0.00031 0.00000 -0.00450 -0.00446 -0.02801 D15 1.96195 0.00407 0.00000 0.02451 0.02246 1.98441 D16 1.58958 -0.01233 0.00000 -0.07855 -0.07838 1.51121 D17 -3.03137 -0.00748 0.00000 -0.06148 -0.06160 -3.09297 D18 -0.22164 -0.00085 0.00000 -0.01493 -0.01489 -0.23653 D19 -1.43831 -0.00967 0.00000 -0.02719 -0.02684 -1.46515 D20 0.22393 -0.00482 0.00000 -0.01011 -0.01006 0.21386 D21 3.03365 0.00181 0.00000 0.03644 0.03665 3.07030 D22 -0.01552 -0.00043 0.00000 -0.00505 -0.00487 -0.02039 D23 -2.11585 -0.00129 0.00000 -0.01275 -0.01175 -2.12760 D24 2.09876 -0.00015 0.00000 0.00341 0.00324 2.10200 D25 -2.12030 -0.00014 0.00000 -0.00770 -0.00757 -2.12787 D26 2.06256 -0.00100 0.00000 -0.01540 -0.01445 2.04811 D27 -0.00601 0.00015 0.00000 0.00076 0.00054 -0.00547 D28 2.08551 0.00053 0.00000 0.00517 0.00451 2.09002 D29 -0.01482 -0.00033 0.00000 -0.00253 -0.00237 -0.01719 D30 -2.08339 0.00081 0.00000 0.01363 0.01262 -2.07078 D31 -1.46507 0.00882 0.00000 0.06698 0.06695 -1.39812 D32 1.52414 0.00736 0.00000 0.01727 0.01710 1.54124 D33 0.28325 -0.00126 0.00000 0.01143 0.01142 0.29467 D34 -3.01072 -0.00272 0.00000 -0.03827 -0.03843 -3.04916 D35 3.06987 0.00592 0.00000 0.06338 0.06346 3.13333 D36 -0.22411 0.00447 0.00000 0.01367 0.01361 -0.21050 D37 1.60244 -0.01184 0.00000 -0.07151 -0.07163 1.53081 D38 -0.35132 -0.00420 0.00000 -0.03489 -0.03487 -0.38619 D39 2.83523 0.02214 0.00000 0.05869 0.05781 2.89304 D40 -1.38877 -0.01032 0.00000 -0.02237 -0.02231 -1.41108 D41 2.94066 -0.00268 0.00000 0.01425 0.01444 2.95510 D42 -0.15598 0.02365 0.00000 0.10783 0.10712 -0.04886 Item Value Threshold Converged? Maximum Force 0.026947 0.000450 NO RMS Force 0.008650 0.000300 NO Maximum Displacement 0.212221 0.001800 NO RMS Displacement 0.055660 0.001200 NO Predicted change in Energy=-2.043425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169359 -2.467335 0.600970 2 6 0 -0.813598 -2.187519 0.371675 3 6 0 -0.314956 -1.660376 -0.765323 4 6 0 -0.911076 0.802843 0.406039 5 6 0 -1.397250 0.112475 1.458481 6 6 0 -2.668959 -0.483580 1.501580 7 1 0 -2.538795 -2.698365 1.578766 8 1 0 -0.154878 -2.267799 1.219197 9 1 0 -0.713181 -0.155177 2.245735 10 1 0 -3.454455 -0.136915 0.854454 11 1 0 -2.932404 -1.202177 2.250107 12 1 0 -2.854359 -2.576772 -0.220369 13 1 0 0.739838 -1.512314 -0.891318 14 1 0 -0.903371 -1.613685 -1.663689 15 1 0 -1.566789 1.167047 -0.364060 16 1 0 0.065586 1.245160 0.427599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403196 0.000000 3 C 2.440645 1.348810 0.000000 4 C 3.509321 2.992148 2.791934 0.000000 5 C 2.826110 2.609937 3.042970 1.349299 0.000000 6 C 2.235169 2.760880 3.473475 2.438288 1.405128 7 H 1.070488 2.166641 3.393764 4.035246 3.036184 8 H 2.116637 1.076406 2.081563 3.265257 2.695636 9 H 3.189323 2.766333 3.389790 2.083614 1.076734 10 H 2.673309 3.378191 3.847215 2.748272 2.158504 11 H 2.214162 2.998123 4.019179 3.392117 2.170641 12 H 1.075080 2.160263 2.754147 3.948485 3.489091 13 H 3.406232 2.112870 1.072562 3.125477 3.567722 14 H 2.731322 2.116613 1.074929 3.181735 3.601595 15 H 3.808293 3.515923 3.118079 1.075014 2.112468 16 H 4.336779 3.543921 3.163861 1.072371 2.117919 6 7 8 9 10 6 C 0.000000 7 H 2.219949 0.000000 8 H 3.095769 2.449028 0.000000 9 H 2.118179 3.200862 2.414261 0.000000 10 H 1.075153 2.814975 3.944733 3.074180 0.000000 11 H 1.070550 1.686477 3.148488 2.453809 1.831712 12 H 2.716788 1.830642 3.074900 4.065763 2.732812 13 H 4.290007 4.272876 2.413617 3.714052 4.746740 14 H 3.796494 3.790074 3.049448 4.176962 3.876845 15 H 2.723960 4.434047 4.037123 3.047614 2.597764 16 H 3.408771 4.864090 3.607785 2.423435 3.805658 11 12 13 14 15 11 H 0.000000 12 H 2.828224 0.000000 13 H 4.842531 3.808083 0.000000 14 H 4.427653 2.610951 1.818507 0.000000 15 H 3.783120 3.961649 3.574563 3.140323 0.000000 16 H 4.277726 4.853154 3.130147 3.672241 1.815895 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 -1.173371 1.190558 -0.163143 2 6 0 -1.276626 -0.066887 0.450965 3 6 0 -1.362543 -1.242387 -0.204861 4 6 0 1.428295 -1.164178 -0.206531 5 6 0 1.331654 0.023043 0.427326 6 6 0 1.060636 1.246231 -0.208870 7 1 0 -0.912231 2.068066 0.391590 8 1 0 -1.131011 -0.095992 1.517079 9 1 0 1.280512 0.018057 1.502833 10 1 0 1.258705 1.369141 -1.258449 11 1 0 0.772716 2.118695 0.340661 12 1 0 -1.472856 1.328552 -1.186405 13 1 0 -1.483848 -2.165909 0.326911 14 1 0 -1.572297 -1.279510 -1.258473 15 1 0 1.567234 -1.210203 -1.271535 16 1 0 1.644803 -2.069169 0.326474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4733021 3.2922172 2.1890359 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.8220637990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.566394307 A.U. after 12 cycles Convg = 0.8624D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017153398 0.050668251 0.014331901 2 6 0.014374950 -0.014950034 -0.016996072 3 6 -0.000564004 -0.018517846 0.005336381 4 6 -0.010869851 0.008628451 0.016136778 5 6 0.005203016 0.019502867 0.000149032 6 6 0.004786475 -0.043690266 -0.028728778 7 1 0.010192825 -0.033191045 -0.010365689 8 1 -0.000061603 -0.000334843 -0.001222422 9 1 -0.000203850 0.001085697 -0.000499020 10 1 0.000284781 0.000221033 0.002396517 11 1 -0.007533003 0.031210986 0.018559669 12 1 0.000977634 0.000059384 0.001265741 13 1 -0.000711977 0.005057273 0.002410544 14 1 -0.002060598 0.005226711 0.001928791 15 1 0.001265795 -0.006139993 -0.003585640 16 1 0.002072810 -0.004836627 -0.001117732 ------------------------------------------------------------------- Cartesian Forces: Max 0.050668251 RMS 0.014876776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024477569 RMS 0.007338676 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02713 -0.00394 0.00628 0.01731 0.01953 Eigenvalues --- 0.02436 0.03499 0.04020 0.04378 0.05264 Eigenvalues --- 0.05563 0.05603 0.06986 0.07263 0.07486 Eigenvalues --- 0.07848 0.08068 0.08207 0.08371 0.08505 Eigenvalues --- 0.09726 0.10025 0.11502 0.13066 0.15724 Eigenvalues --- 0.15808 0.17918 0.21864 0.36029 0.36030 Eigenvalues --- 0.36030 0.36035 0.36054 0.36059 0.36064 Eigenvalues --- 0.36364 0.36370 0.36545 0.39688 0.41303 Eigenvalues --- 0.42638 0.476531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D3 D39 D4 D42 1 0.66612 -0.28539 0.26920 -0.24495 0.22072 R2 D20 D36 A4 D17 1 -0.21201 -0.18806 0.16112 0.15182 -0.14773 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04649 0.07895 0.03484 -0.02713 2 R2 -0.55620 -0.21201 -0.03216 -0.00394 3 R3 0.00288 -0.03088 0.00388 0.00628 4 R4 0.00245 -0.00138 0.00003 0.01731 5 R5 -0.05331 -0.05853 -0.00012 0.01953 6 R6 -0.00001 -0.00386 -0.00218 0.02436 7 R7 0.55308 0.66612 -0.00142 0.03499 8 R8 -0.00319 -0.00115 0.00065 0.04020 9 R9 -0.00263 -0.00143 0.00489 0.04378 10 R10 -0.04945 -0.05824 0.00210 0.05264 11 R11 -0.00263 -0.00140 -0.00021 0.05563 12 R12 -0.00319 -0.00119 -0.00101 0.05603 13 R13 0.04303 0.08069 -0.00172 0.06986 14 R14 0.00000 -0.00250 -0.00517 0.07263 15 R15 0.00245 -0.00135 0.00740 0.07486 16 R16 0.00288 -0.03659 -0.00363 0.07848 17 A1 0.08711 0.06578 0.00118 0.08068 18 A2 0.00892 0.00201 0.00163 0.08207 19 A3 -0.01605 -0.02374 0.00296 0.08371 20 A4 -0.18088 0.15182 0.00518 0.08505 21 A5 0.04090 0.05588 -0.00786 0.09726 22 A6 0.01327 -0.01373 0.00432 0.10025 23 A7 -0.02670 0.00335 0.04012 0.11502 24 A8 -0.01170 -0.00219 0.01051 0.13066 25 A9 0.02131 0.00431 0.00097 0.15724 26 A10 -0.10257 -0.09304 0.00052 0.15808 27 A11 0.01328 0.00232 -0.00231 0.17918 28 A12 0.01654 0.01813 0.00309 0.21864 29 A13 -0.06123 -0.06179 -0.00027 0.36029 30 A14 0.04039 0.03753 -0.00011 0.36030 31 A15 0.00490 0.01217 -0.00005 0.36030 32 A16 -0.12492 -0.09135 -0.00084 0.36035 33 A17 0.04569 -0.00601 -0.00083 0.36054 34 A18 -0.05048 -0.01819 -0.00021 0.36059 35 A19 0.01685 0.02299 -0.00048 0.36064 36 A20 0.01954 0.00044 0.00347 0.36364 37 A21 0.00276 0.01099 0.00133 0.36370 38 A22 -0.02169 0.00409 -0.01266 0.36545 39 A23 0.01905 0.00892 0.00195 0.39688 40 A24 -0.01819 -0.00499 -0.00774 0.41303 41 A25 0.11294 0.08476 0.01251 0.42638 42 A26 0.03785 0.04414 -0.00946 0.47653 43 A27 -0.20760 0.13996 0.000001000.00000 44 A28 -0.02229 -0.02119 0.000001000.00000 45 A29 0.01319 -0.01267 0.000001000.00000 46 A30 0.01597 -0.00249 0.000001000.00000 47 D1 -0.06510 -0.06673 0.000001000.00000 48 D2 -0.18821 -0.02629 0.000001000.00000 49 D3 0.09486 -0.28539 0.000001000.00000 50 D4 -0.02824 -0.24495 0.000001000.00000 51 D5 0.03812 0.03754 0.000001000.00000 52 D6 -0.08498 0.07798 0.000001000.00000 53 D7 -0.00152 -0.00255 0.000001000.00000 54 D8 0.02862 0.02062 0.000001000.00000 55 D9 0.01555 0.02435 0.000001000.00000 56 D10 -0.00696 -0.02189 0.000001000.00000 57 D11 0.02319 0.00128 0.000001000.00000 58 D12 0.01012 0.00502 0.000001000.00000 59 D13 -0.03072 -0.01971 0.000001000.00000 60 D14 -0.00057 0.00346 0.000001000.00000 61 D15 -0.01364 0.00720 0.000001000.00000 62 D16 -0.04300 -0.01993 0.000001000.00000 63 D17 -0.17609 -0.14773 0.000001000.00000 64 D18 -0.02891 -0.00824 0.000001000.00000 65 D19 0.08434 -0.06026 0.000001000.00000 66 D20 -0.04874 -0.18806 0.000001000.00000 67 D21 0.09843 -0.04858 0.000001000.00000 68 D22 0.00260 0.00199 0.000001000.00000 69 D23 -0.00006 -0.00985 0.000001000.00000 70 D24 -0.00320 -0.01531 0.000001000.00000 71 D25 -0.00084 0.00856 0.000001000.00000 72 D26 -0.00351 -0.00328 0.000001000.00000 73 D27 -0.00665 -0.00874 0.000001000.00000 74 D28 0.00173 0.00440 0.000001000.00000 75 D29 -0.00094 -0.00744 0.000001000.00000 76 D30 -0.00408 -0.01289 0.000001000.00000 77 D31 0.04279 0.03587 0.000001000.00000 78 D32 -0.08411 0.08350 0.000001000.00000 79 D33 0.02207 -0.02492 0.000001000.00000 80 D34 -0.10483 0.02271 0.000001000.00000 81 D35 0.17781 0.11349 0.000001000.00000 82 D36 0.05091 0.16112 0.000001000.00000 83 D37 0.08149 0.05361 0.000001000.00000 84 D38 -0.03327 -0.05002 0.000001000.00000 85 D39 -0.09474 0.26920 0.000001000.00000 86 D40 0.20287 0.00513 0.000001000.00000 87 D41 0.08811 -0.09850 0.000001000.00000 88 D42 0.02664 0.22072 0.000001000.00000 RFO step: Lambda0=2.382364370D-02 Lambda=-4.18309809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.04452600 RMS(Int)= 0.00589098 Iteration 2 RMS(Cart)= 0.00825854 RMS(Int)= 0.00031373 Iteration 3 RMS(Cart)= 0.00001388 RMS(Int)= 0.00031365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65166 0.00552 0.00000 -0.00639 -0.00641 2.64525 R2 4.22386 0.00472 0.00000 -0.06567 -0.06570 4.15815 R3 2.02293 -0.00582 0.00000 0.00824 0.00824 2.03117 R4 2.03161 -0.00160 0.00000 -0.00137 -0.00137 2.03024 R5 2.54888 -0.01339 0.00000 0.00598 0.00593 2.55482 R6 2.03411 -0.00098 0.00000 0.00125 0.00125 2.03536 R7 5.27599 0.00302 0.00000 -0.25669 -0.25665 5.01934 R8 2.02685 -0.00029 0.00000 0.00019 0.00019 2.02704 R9 2.03132 -0.00026 0.00000 0.00014 0.00014 2.03147 R10 2.54981 -0.01243 0.00000 0.00544 0.00549 2.55529 R11 2.03148 -0.00028 0.00000 0.00003 0.00003 2.03152 R12 2.02649 -0.00013 0.00000 0.00014 0.00014 2.02663 R13 2.65531 0.00609 0.00000 -0.00733 -0.00732 2.64798 R14 2.03473 -0.00076 0.00000 0.00071 0.00071 2.03544 R15 2.03174 -0.00158 0.00000 -0.00123 -0.00123 2.03051 R16 2.02305 -0.00612 0.00000 0.01005 0.01005 2.03310 A1 1.67581 0.00704 0.00000 0.01980 0.01994 1.69575 A2 2.12438 -0.00036 0.00000 -0.01314 -0.01382 2.11056 A3 2.10724 -0.00058 0.00000 0.00682 0.00692 2.11416 A4 1.31436 0.02210 0.00000 0.03310 0.03353 1.34790 A5 1.82943 -0.00822 0.00000 -0.05024 -0.05026 1.77917 A6 2.04425 -0.00179 0.00000 0.00556 0.00614 2.05040 A7 2.18081 0.00098 0.00000 -0.00115 -0.00152 2.17929 A8 2.03503 -0.00109 0.00000 -0.00491 -0.00504 2.02999 A9 2.05627 -0.00016 0.00000 0.00072 0.00056 2.05683 A10 1.48289 0.00464 0.00000 0.04836 0.04810 1.53099 A11 2.11360 -0.00038 0.00000 0.00056 -0.00050 2.11310 A12 2.11661 0.00003 0.00000 -0.00261 -0.00179 2.11481 A13 1.70870 0.00172 0.00000 0.02347 0.02345 1.73216 A14 1.76750 -0.01125 0.00000 -0.06372 -0.06367 1.70383 A15 2.01990 0.00161 0.00000 -0.00048 -0.00030 2.01960 A16 1.52355 0.00606 0.00000 0.04988 0.04984 1.57339 A17 1.69974 -0.01085 0.00000 -0.04704 -0.04705 1.65269 A18 1.74963 -0.00026 0.00000 0.00269 0.00248 1.75211 A19 2.10868 0.00008 0.00000 -0.00501 -0.00430 2.10438 A20 2.12177 -0.00071 0.00000 0.00171 0.00120 2.12296 A21 2.01549 0.00197 0.00000 0.00105 0.00082 2.01631 A22 2.17374 0.00032 0.00000 -0.00231 -0.00239 2.17135 A23 2.05846 0.00003 0.00000 -0.00127 -0.00153 2.05692 A24 2.03434 -0.00047 0.00000 -0.00274 -0.00300 2.03134 A25 1.73334 0.00273 0.00000 0.00297 0.00299 1.73633 A26 1.77925 -0.00604 0.00000 -0.03781 -0.03779 1.74146 A27 1.30880 0.02448 0.00000 0.04031 0.04052 1.34932 A28 2.10132 0.00078 0.00000 0.00793 0.00779 2.10911 A29 2.12811 -0.00230 0.00000 -0.00931 -0.00970 2.11840 A30 2.04596 -0.00134 0.00000 0.00047 0.00100 2.04696 D1 -1.58966 0.01021 0.00000 0.07340 0.07335 -1.51631 D2 1.38850 0.00817 0.00000 0.03430 0.03428 1.42278 D3 -2.92357 -0.02010 0.00000 0.02185 0.02200 -2.90158 D4 0.05459 -0.02214 0.00000 -0.01725 -0.01707 0.03752 D5 0.35141 0.00482 0.00000 0.02825 0.02822 0.37963 D6 -2.95361 0.00278 0.00000 -0.01085 -0.01085 -2.96446 D7 -0.02717 0.00008 0.00000 0.00060 0.00038 -0.02679 D8 2.13654 -0.00013 0.00000 -0.00264 -0.00267 2.13387 D9 -2.13423 0.00229 0.00000 0.00961 0.00905 -2.12518 D10 2.08918 -0.00279 0.00000 -0.01899 -0.01852 2.07065 D11 -2.03030 -0.00301 0.00000 -0.02222 -0.02157 -2.05188 D12 -0.01789 -0.00059 0.00000 -0.00997 -0.00985 -0.02774 D13 -2.19172 0.00047 0.00000 0.00087 0.00076 -2.19096 D14 -0.02801 0.00026 0.00000 -0.00237 -0.00229 -0.03030 D15 1.98441 0.00267 0.00000 0.00988 0.00943 1.99383 D16 1.51121 -0.01129 0.00000 -0.05561 -0.05563 1.45557 D17 -3.09297 -0.00650 0.00000 0.00066 0.00062 -3.09235 D18 -0.23653 -0.00091 0.00000 -0.01007 -0.01012 -0.24665 D19 -1.46515 -0.00915 0.00000 -0.01560 -0.01553 -1.48068 D20 0.21386 -0.00436 0.00000 0.04068 0.04072 0.25458 D21 3.07030 0.00123 0.00000 0.02994 0.02998 3.10028 D22 -0.02039 -0.00034 0.00000 -0.00407 -0.00372 -0.02411 D23 -2.12760 -0.00092 0.00000 -0.00410 -0.00312 -2.13073 D24 2.10200 0.00004 0.00000 0.00695 0.00772 2.10971 D25 -2.12787 -0.00042 0.00000 -0.00945 -0.01020 -2.13806 D26 2.04811 -0.00101 0.00000 -0.00948 -0.00960 2.03851 D27 -0.00547 -0.00005 0.00000 0.00158 0.00124 -0.00424 D28 2.09002 0.00034 0.00000 0.00088 0.00033 2.09035 D29 -0.01719 -0.00024 0.00000 0.00085 0.00092 -0.01627 D30 -2.07078 0.00072 0.00000 0.01191 0.01176 -2.05901 D31 -1.39812 0.00801 0.00000 0.04013 0.04021 -1.35791 D32 1.54124 0.00723 0.00000 0.00185 0.00192 1.54316 D33 0.29467 -0.00102 0.00000 0.01491 0.01491 0.30957 D34 -3.04916 -0.00180 0.00000 -0.02337 -0.02338 -3.07254 D35 3.13333 0.00463 0.00000 0.00614 0.00610 3.13943 D36 -0.21050 0.00385 0.00000 -0.03214 -0.03219 -0.24269 D37 1.53081 -0.00989 0.00000 -0.06252 -0.06252 1.46829 D38 -0.38619 -0.00468 0.00000 -0.02141 -0.02134 -0.40752 D39 2.89304 0.02053 0.00000 -0.01354 -0.01361 2.87942 D40 -1.41108 -0.00917 0.00000 -0.02488 -0.02490 -1.43598 D41 2.95510 -0.00396 0.00000 0.01624 0.01629 2.97140 D42 -0.04886 0.02125 0.00000 0.02410 0.02401 -0.02484 Item Value Threshold Converged? Maximum Force 0.024478 0.000450 NO RMS Force 0.007339 0.000300 NO Maximum Displacement 0.238457 0.001800 NO RMS Displacement 0.049969 0.001200 NO Predicted change in Energy=-6.433286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168343 -2.448127 0.609844 2 6 0 -0.813200 -2.188895 0.373546 3 6 0 -0.321812 -1.598890 -0.739199 4 6 0 -0.896023 0.741988 0.376838 5 6 0 -1.406518 0.106400 1.455667 6 6 0 -2.670597 -0.497009 1.494512 7 1 0 -2.516848 -2.714766 1.591039 8 1 0 -0.150765 -2.307449 1.214496 9 1 0 -0.733459 -0.140178 2.259631 10 1 0 -3.449807 -0.187163 0.822666 11 1 0 -2.938321 -1.186653 2.275673 12 1 0 -2.871083 -2.512354 -0.200264 13 1 0 0.734083 -1.469705 -0.877046 14 1 0 -0.924576 -1.487498 -1.622321 15 1 0 -1.538563 1.065099 -0.422184 16 1 0 0.077824 1.190712 0.396945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399804 0.000000 3 C 2.439426 1.351951 0.000000 4 C 3.442372 2.932055 2.656118 0.000000 5 C 2.796677 2.606030 2.983628 1.352202 0.000000 6 C 2.200400 2.751176 3.423507 2.435862 1.401252 7 H 1.074847 2.158992 3.390188 4.006308 3.034820 8 H 2.110928 1.077066 2.085243 3.249022 2.731620 9 H 3.179201 2.785842 3.360100 2.085558 1.077110 10 H 2.607566 3.340709 3.770510 2.753887 2.159143 11 H 2.226920 3.023031 4.013168 3.390606 2.165829 12 H 1.074357 2.160733 2.761096 3.850279 3.427087 13 H 3.404736 2.115490 1.072662 3.020109 3.536641 14 H 2.729895 2.118455 1.075006 2.994672 3.499542 15 H 3.715436 3.427509 2.945814 1.075033 2.112549 16 H 4.281559 3.495171 3.038489 1.072444 2.121297 6 7 8 9 10 6 C 0.000000 7 H 2.225175 0.000000 8 H 3.115391 2.430235 0.000000 9 H 2.113111 3.202498 2.475662 0.000000 10 H 1.074500 2.801711 3.941170 3.073373 0.000000 11 H 1.075870 1.726700 3.186338 2.440652 1.836254 12 H 2.640848 1.837177 3.073054 4.030848 2.605344 13 H 4.261722 4.267338 2.420604 3.709456 4.694557 14 H 3.707332 3.790409 3.052644 4.113557 3.747749 15 H 2.719449 4.392890 3.997348 3.048445 2.602050 16 H 3.406887 4.838486 3.599691 2.428796 3.811032 11 12 13 14 15 11 H 0.000000 12 H 2.809318 0.000000 13 H 4.848331 3.813446 0.000000 14 H 4.397731 2.619440 1.818488 0.000000 15 H 3.782610 3.824006 3.434684 2.886705 0.000000 16 H 4.275350 4.771311 3.021846 3.500722 1.816442 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 -1.130941 1.206206 -0.168365 2 6 0 -1.279676 -0.041541 0.448445 3 6 0 -1.316508 -1.225912 -0.202462 4 6 0 1.339375 -1.191012 -0.196717 5 6 0 1.325762 0.009213 0.425956 6 6 0 1.068887 1.229732 -0.212680 7 1 0 -0.891046 2.081781 0.407061 8 1 0 -1.176093 -0.059559 1.520368 9 1 0 1.298314 0.017248 1.502687 10 1 0 1.228927 1.343080 -1.269131 11 1 0 0.834301 2.117125 0.348569 12 1 0 -1.375628 1.346027 -1.205101 13 1 0 -1.477939 -2.144263 0.327799 14 1 0 -1.456207 -1.271433 -1.267380 15 1 0 1.430427 -1.251154 -1.266197 16 1 0 1.543556 -2.098966 0.336263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4581590 3.4422164 2.2516267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 225.3241547306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.572183484 A.U. after 13 cycles Convg = 0.2074D-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 -0.014762735 0.047160389 0.018304963 2 6 0.012773127 -0.015101116 -0.017348464 3 6 -0.001479167 -0.017250379 0.004997028 4 6 -0.010959337 0.008069541 0.014117254 5 6 0.004386461 0.020051182 0.000506728 6 6 0.006171517 -0.044072520 -0.022859557 7 1 0.009010503 -0.030918191 -0.013983657 8 1 0.000483712 -0.000962090 -0.001999572 9 1 -0.000325515 0.001896449 -0.000247621 10 1 -0.000116663 0.001563736 0.002768017 11 1 -0.007390643 0.032041338 0.013567066 12 1 0.001122210 -0.001590976 0.000829456 13 1 -0.000583464 0.005158038 0.002780517 14 1 -0.001532051 0.003756330 0.001963152 15 1 0.001247920 -0.004987962 -0.002657590 16 1 0.001954126 -0.004813770 -0.000737719 ------------------------------------------------------------------- Cartesian Forces: Max 0.047160389 RMS 0.014245365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023277092 RMS 0.007158085 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02183 0.00558 0.00661 0.01701 0.01974 Eigenvalues --- 0.02548 0.03582 0.04232 0.04568 0.05316 Eigenvalues --- 0.05610 0.05751 0.07048 0.07309 0.07485 Eigenvalues --- 0.07699 0.07980 0.08110 0.08360 0.08598 Eigenvalues --- 0.09703 0.09752 0.11352 0.13433 0.15609 Eigenvalues --- 0.15706 0.18147 0.22012 0.36029 0.36030 Eigenvalues --- 0.36030 0.36036 0.36055 0.36059 0.36064 Eigenvalues --- 0.36368 0.36376 0.36770 0.39584 0.41252 Eigenvalues --- 0.42640 0.477001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D39 1 0.48582 -0.42429 -0.28395 -0.28377 0.27424 D42 A4 A27 D17 D20 1 0.27138 0.17998 0.17229 -0.17036 -0.16881 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04590 0.08574 0.03885 -0.02183 2 R2 -0.56998 -0.42429 -0.02248 0.00558 3 R3 0.00285 -0.01962 -0.01625 0.00661 4 R4 0.00230 -0.00210 -0.00014 0.01701 5 R5 -0.05332 -0.05161 -0.00100 0.01974 6 R6 0.00001 -0.00211 -0.00179 0.02548 7 R7 0.55438 0.48582 -0.00065 0.03582 8 R8 -0.00339 -0.00077 0.00161 0.04232 9 R9 -0.00277 -0.00111 0.00581 0.04568 10 R10 -0.05052 -0.05394 0.00270 0.05316 11 R11 -0.00277 -0.00136 -0.00155 0.05610 12 R12 -0.00340 -0.00097 -0.00074 0.05751 13 R13 0.04261 0.08742 -0.00019 0.07048 14 R14 0.00001 -0.00142 0.00644 0.07309 15 R15 0.00231 -0.00203 -0.00423 0.07485 16 R16 0.00290 -0.02348 -0.00561 0.07699 17 A1 0.09237 0.09498 0.00232 0.07980 18 A2 0.00860 -0.01722 -0.00094 0.08110 19 A3 -0.01237 -0.01964 0.00393 0.08360 20 A4 -0.17669 0.17998 0.00251 0.08598 21 A5 0.03547 0.02132 -0.00975 0.09703 22 A6 0.00950 -0.00368 -0.00274 0.09752 23 A7 -0.02263 0.00714 0.03670 0.11352 24 A8 -0.01659 -0.01181 0.00818 0.13433 25 A9 0.01856 0.00464 0.00079 0.15609 26 A10 -0.09822 -0.07464 -0.00091 0.15706 27 A11 0.01756 0.00600 0.00039 0.18147 28 A12 0.01483 0.02319 0.00027 0.22012 29 A13 -0.06248 -0.05284 -0.00025 0.36029 30 A14 0.03438 -0.00822 -0.00011 0.36030 31 A15 0.00445 0.00999 0.00015 0.36030 32 A16 -0.12305 -0.06725 -0.00071 0.36036 33 A17 0.03994 -0.04766 -0.00063 0.36055 34 A18 -0.05010 -0.02036 -0.00021 0.36059 35 A19 0.01576 0.02279 -0.00040 0.36064 36 A20 0.02271 0.00809 0.00058 0.36368 37 A21 0.00293 0.01017 0.00171 0.36376 38 A22 -0.01679 0.00692 -0.01576 0.36770 39 A23 0.01573 0.00635 0.00125 0.39584 40 A24 -0.02320 -0.01283 -0.00719 0.41252 41 A25 0.11711 0.10533 0.01173 0.42640 42 A26 0.03290 0.01802 -0.00992 0.47700 43 A27 -0.20229 0.17229 0.000001000.00000 44 A28 -0.01819 -0.01565 0.000001000.00000 45 A29 0.01206 -0.02744 0.000001000.00000 46 A30 0.01256 0.00083 0.000001000.00000 47 D1 -0.05891 -0.01873 0.000001000.00000 48 D2 -0.17778 -0.01855 0.000001000.00000 49 D3 0.09282 -0.28395 0.000001000.00000 50 D4 -0.02605 -0.28377 0.000001000.00000 51 D5 0.04284 0.06515 0.000001000.00000 52 D6 -0.07603 0.06532 0.000001000.00000 53 D7 -0.00045 -0.00837 0.000001000.00000 54 D8 0.02800 0.01432 0.000001000.00000 55 D9 0.01886 0.02631 0.000001000.00000 56 D10 -0.01150 -0.04156 0.000001000.00000 57 D11 0.01696 -0.01887 0.000001000.00000 58 D12 0.00781 -0.00689 0.000001000.00000 59 D13 -0.02911 -0.02602 0.000001000.00000 60 D14 -0.00065 -0.00333 0.000001000.00000 61 D15 -0.00980 0.00865 0.000001000.00000 62 D16 -0.04821 -0.06384 0.000001000.00000 63 D17 -0.17954 -0.17036 0.000001000.00000 64 D18 -0.02960 -0.01000 0.000001000.00000 65 D19 0.07612 -0.06229 0.000001000.00000 66 D20 -0.05521 -0.16881 0.000001000.00000 67 D21 0.09473 -0.00845 0.000001000.00000 68 D22 0.00174 -0.00674 0.000001000.00000 69 D23 -0.00422 -0.02065 0.000001000.00000 70 D24 -0.00784 -0.01557 0.000001000.00000 71 D25 0.00348 0.00230 0.000001000.00000 72 D26 -0.00249 -0.01160 0.000001000.00000 73 D27 -0.00611 -0.00653 0.000001000.00000 74 D28 0.00490 0.00651 0.000001000.00000 75 D29 -0.00106 -0.00740 0.000001000.00000 76 D30 -0.00468 -0.00232 0.000001000.00000 77 D31 0.04917 0.08308 0.000001000.00000 78 D32 -0.07543 0.08359 0.000001000.00000 79 D33 0.02351 -0.01091 0.000001000.00000 80 D34 -0.10109 -0.01040 0.000001000.00000 81 D35 0.18297 0.14850 0.000001000.00000 82 D36 0.05837 0.14901 0.000001000.00000 83 D37 0.07401 0.01180 0.000001000.00000 84 D38 -0.03900 -0.07598 0.000001000.00000 85 D39 -0.09332 0.27424 0.000001000.00000 86 D40 0.19210 0.00894 0.000001000.00000 87 D41 0.07908 -0.07884 0.000001000.00000 88 D42 0.02476 0.27138 0.000001000.00000 RFO step: Lambda0=2.943946591D-02 Lambda=-3.30912933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.04101773 RMS(Int)= 0.00522103 Iteration 2 RMS(Cart)= 0.00723145 RMS(Int)= 0.00034442 Iteration 3 RMS(Cart)= 0.00001104 RMS(Int)= 0.00034436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64525 0.00489 0.00000 -0.02059 -0.02065 2.62460 R2 4.15815 0.00741 0.00000 0.10429 0.10429 4.26244 R3 2.03117 -0.00802 0.00000 0.00250 0.00250 2.03367 R4 2.03024 -0.00126 0.00000 -0.00079 -0.00079 2.02945 R5 2.55482 -0.01339 0.00000 0.00752 0.00755 2.56237 R6 2.03536 -0.00116 0.00000 0.00048 0.00048 2.03584 R7 5.01934 0.00416 0.00000 -0.24999 -0.24998 4.76935 R8 2.02704 -0.00031 0.00000 0.00001 0.00001 2.02705 R9 2.03147 -0.00036 0.00000 -0.00006 -0.00006 2.03141 R10 2.55529 -0.01200 0.00000 0.00901 0.00898 2.56427 R11 2.03152 -0.00027 0.00000 0.00014 0.00014 2.03166 R12 2.02663 -0.00025 0.00000 -0.00004 -0.00004 2.02658 R13 2.64798 0.00543 0.00000 -0.02212 -0.02207 2.62592 R14 2.03544 -0.00082 0.00000 0.00029 0.00029 2.03574 R15 2.03051 -0.00120 0.00000 -0.00058 -0.00058 2.02993 R16 2.03310 -0.00885 0.00000 0.00338 0.00338 2.03648 A1 1.69575 0.00605 0.00000 -0.00110 -0.00101 1.69474 A2 2.11056 -0.00052 0.00000 -0.00273 -0.00274 2.10782 A3 2.11416 -0.00074 0.00000 0.00667 0.00618 2.12034 A4 1.34790 0.02215 0.00000 0.01513 0.01508 1.36298 A5 1.77917 -0.00696 0.00000 -0.04166 -0.04160 1.73757 A6 2.05040 -0.00161 0.00000 -0.00020 -0.00014 2.05026 A7 2.17929 -0.00065 0.00000 -0.00778 -0.00808 2.17121 A8 2.02999 0.00012 0.00000 0.00315 0.00314 2.03313 A9 2.05683 0.00015 0.00000 0.00020 0.00022 2.05705 A10 1.53099 0.00534 0.00000 0.06154 0.06155 1.59255 A11 2.11310 -0.00040 0.00000 -0.00080 -0.00262 2.11048 A12 2.11481 -0.00013 0.00000 -0.00998 -0.00928 2.10553 A13 1.73216 0.00096 0.00000 0.02667 0.02645 1.75861 A14 1.70383 -0.01041 0.00000 -0.05152 -0.05135 1.65247 A15 2.01960 0.00160 0.00000 -0.00029 -0.00010 2.01950 A16 1.57339 0.00586 0.00000 0.05669 0.05677 1.63016 A17 1.65269 -0.01004 0.00000 -0.02900 -0.02879 1.62391 A18 1.75211 -0.00013 0.00000 0.00582 0.00561 1.75772 A19 2.10438 0.00037 0.00000 -0.00767 -0.00742 2.09696 A20 2.12296 -0.00091 0.00000 -0.00372 -0.00460 2.11836 A21 2.01631 0.00170 0.00000 0.00053 0.00037 2.01668 A22 2.17135 -0.00136 0.00000 -0.00897 -0.00875 2.16260 A23 2.05692 0.00078 0.00000 0.00064 0.00044 2.05736 A24 2.03134 0.00037 0.00000 0.00427 0.00409 2.03542 A25 1.73633 0.00324 0.00000 -0.01661 -0.01636 1.71997 A26 1.74146 -0.00526 0.00000 -0.03142 -0.03159 1.70987 A27 1.34932 0.02328 0.00000 0.01919 0.01918 1.36849 A28 2.10911 0.00002 0.00000 0.00579 0.00524 2.11435 A29 2.11840 -0.00196 0.00000 0.00059 0.00053 2.11893 A30 2.04696 -0.00105 0.00000 -0.00217 -0.00208 2.04488 D1 -1.51631 0.01028 0.00000 0.07062 0.07055 -1.44576 D2 1.42278 0.00808 0.00000 0.04482 0.04478 1.46757 D3 -2.90158 -0.01908 0.00000 0.05367 0.05363 -2.84795 D4 0.03752 -0.02128 0.00000 0.02787 0.02786 0.06538 D5 0.37963 0.00569 0.00000 0.02147 0.02138 0.40100 D6 -2.96446 0.00349 0.00000 -0.00432 -0.00439 -2.96886 D7 -0.02679 0.00001 0.00000 0.00590 0.00560 -0.02119 D8 2.13387 -0.00060 0.00000 -0.00319 -0.00294 2.13093 D9 -2.12518 0.00111 0.00000 0.00139 0.00139 -2.12379 D10 2.07065 -0.00137 0.00000 0.00351 0.00325 2.07391 D11 -2.05188 -0.00198 0.00000 -0.00558 -0.00529 -2.05717 D12 -0.02774 -0.00027 0.00000 -0.00100 -0.00096 -0.02870 D13 -2.19096 0.00078 0.00000 0.01143 0.01095 -2.18000 D14 -0.03030 0.00017 0.00000 0.00234 0.00241 -0.02789 D15 1.99383 0.00188 0.00000 0.00692 0.00674 2.00057 D16 1.45557 -0.01080 0.00000 -0.04203 -0.04204 1.41353 D17 -3.09235 -0.00648 0.00000 0.02628 0.02631 -3.06604 D18 -0.24665 -0.00186 0.00000 -0.01861 -0.01855 -0.26520 D19 -1.48068 -0.00857 0.00000 -0.01616 -0.01624 -1.49692 D20 0.25458 -0.00424 0.00000 0.05215 0.05212 0.30670 D21 3.10028 0.00037 0.00000 0.00725 0.00725 3.10753 D22 -0.02411 -0.00003 0.00000 0.00291 0.00344 -0.02067 D23 -2.13073 -0.00045 0.00000 0.00662 0.00759 -2.12314 D24 2.10971 0.00030 0.00000 0.01217 0.01325 2.12296 D25 -2.13806 -0.00056 0.00000 -0.00787 -0.00885 -2.14692 D26 2.03851 -0.00098 0.00000 -0.00417 -0.00470 2.03380 D27 -0.00424 -0.00023 0.00000 0.00139 0.00096 -0.00328 D28 2.09035 0.00019 0.00000 -0.00079 -0.00129 2.08905 D29 -0.01627 -0.00023 0.00000 0.00291 0.00286 -0.01341 D30 -2.05901 0.00053 0.00000 0.00847 0.00852 -2.05050 D31 -1.35791 0.00813 0.00000 0.01708 0.01695 -1.34097 D32 1.54316 0.00712 0.00000 -0.00262 -0.00267 1.54049 D33 0.30957 -0.00005 0.00000 0.01655 0.01642 0.32599 D34 -3.07254 -0.00105 0.00000 -0.00314 -0.00320 -3.07574 D35 3.13943 0.00471 0.00000 -0.02507 -0.02512 3.11431 D36 -0.24269 0.00371 0.00000 -0.04477 -0.04474 -0.28742 D37 1.46829 -0.00965 0.00000 -0.05902 -0.05909 1.40920 D38 -0.40752 -0.00544 0.00000 -0.01153 -0.01152 -0.41904 D39 2.87942 0.01944 0.00000 -0.04627 -0.04625 2.83317 D40 -1.43598 -0.00871 0.00000 -0.03917 -0.03927 -1.47524 D41 2.97140 -0.00450 0.00000 0.00833 0.00831 2.97970 D42 -0.02484 0.02038 0.00000 -0.02642 -0.02643 -0.05127 Item Value Threshold Converged? Maximum Force 0.023277 0.000450 NO RMS Force 0.007158 0.000300 NO Maximum Displacement 0.194634 0.001800 NO RMS Displacement 0.045252 0.001200 NO Predicted change in Energy=-1.123225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153899 -2.467579 0.599489 2 6 0 -0.808806 -2.206926 0.371961 3 6 0 -0.329420 -1.541085 -0.707595 4 6 0 -0.886518 0.682806 0.347718 5 6 0 -1.415099 0.113746 1.460416 6 6 0 -2.675109 -0.470186 1.508569 7 1 0 -2.501757 -2.752592 1.577193 8 1 0 -0.141261 -2.366421 1.202363 9 1 0 -0.749466 -0.106408 2.278321 10 1 0 -3.445317 -0.187441 0.815223 11 1 0 -2.950467 -1.147054 2.300636 12 1 0 -2.865117 -2.488375 -0.204927 13 1 0 0.726153 -1.430276 -0.862844 14 1 0 -0.947070 -1.384502 -1.573368 15 1 0 -1.526241 0.973455 -0.465996 16 1 0 0.081387 1.144350 0.362685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388878 0.000000 3 C 2.428082 1.355948 0.000000 4 C 3.405080 2.890878 2.523833 0.000000 5 C 2.819621 2.633979 2.935547 1.356954 0.000000 6 C 2.255586 2.791277 3.400068 2.424050 1.389575 7 H 1.076170 2.148585 3.377433 3.990308 3.067630 8 H 2.103426 1.077322 2.089144 3.253246 2.800086 9 H 3.219633 2.837235 3.339226 2.090184 1.077266 10 H 2.629322 3.350521 3.722921 2.742871 2.151459 11 H 2.296129 3.070802 4.009314 3.379668 2.157067 12 H 1.073941 2.154165 2.753142 3.778447 3.412764 13 H 3.392508 2.117552 1.072667 2.920836 3.516604 14 H 2.711236 2.116555 1.074976 2.822765 3.415794 15 H 3.656491 3.366260 2.795293 1.075107 2.112467 16 H 4.254246 3.467503 2.919901 1.072421 2.122882 6 7 8 9 10 6 C 0.000000 7 H 2.290008 0.000000 8 H 3.179600 2.421067 0.000000 9 H 2.105458 3.250291 2.575899 0.000000 10 H 1.074195 2.837411 3.976760 3.068360 0.000000 11 H 1.077656 1.817268 3.253413 2.434716 1.836351 12 H 2.654291 1.837877 3.068343 4.039339 2.582951 13 H 4.256049 4.256959 2.427726 3.714430 4.664945 14 H 3.649716 3.770246 3.052569 4.063014 3.657809 15 H 2.702388 4.360009 3.982005 3.049715 2.583032 16 H 3.393824 4.830509 3.616648 2.434004 3.796854 11 12 13 14 15 11 H 0.000000 12 H 2.843286 0.000000 13 H 4.858534 3.801269 0.000000 14 H 4.367824 2.601936 1.818410 0.000000 15 H 3.765532 3.720889 3.317934 2.668647 0.000000 16 H 4.265949 4.711768 2.923412 3.346807 1.816697 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 -1.131060 1.219338 -0.175431 2 6 0 -1.300055 -0.011708 0.445012 3 6 0 -1.272678 -1.204493 -0.199278 4 6 0 1.251123 -1.213672 -0.190556 5 6 0 1.333873 -0.009168 0.428836 6 6 0 1.124229 1.206977 -0.209882 7 1 0 -0.895389 2.097937 0.399605 8 1 0 -1.244467 -0.019247 1.520873 9 1 0 1.331279 0.004566 1.506011 10 1 0 1.257502 1.307413 -1.271034 11 1 0 0.921120 2.106488 0.347765 12 1 0 -1.324655 1.350471 -1.223607 13 1 0 -1.478089 -2.118268 0.323632 14 1 0 -1.356850 -1.250853 -1.269951 15 1 0 1.311675 -1.275036 -1.262201 16 1 0 1.445281 -2.127122 0.336701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4702329 3.4970362 2.2783564 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 225.9425499965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.573967584 A.U. after 13 cycles Convg = 0.3169D-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 -0.008676227 0.037199456 0.017225442 2 6 0.003985264 -0.017472035 -0.009192503 3 6 0.000106769 -0.006756258 0.000169678 4 6 -0.005127410 0.005848005 0.004094464 5 6 -0.002675352 0.013890276 0.005732339 6 6 0.007896513 -0.035629919 -0.015800069 7 1 0.007124090 -0.025771635 -0.013380137 8 1 0.000545973 -0.000453990 -0.001912679 9 1 -0.000083296 0.001520296 -0.000614781 10 1 0.000177950 0.000731530 0.001657976 11 1 -0.006080742 0.027889004 0.009770639 12 1 0.000823987 -0.000719196 0.000662108 13 1 -0.000358784 0.005110517 0.002683557 14 1 -0.000696949 0.002242705 0.001366226 15 1 0.001164262 -0.003333510 -0.001639769 16 1 0.001873952 -0.004295246 -0.000822490 ------------------------------------------------------------------- Cartesian Forces: Max 0.037199456 RMS 0.011174248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019519206 RMS 0.005849790 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04021 0.00621 0.01181 0.01671 0.01985 Eigenvalues --- 0.02545 0.03669 0.04371 0.04658 0.05414 Eigenvalues --- 0.05650 0.05912 0.06991 0.07210 0.07462 Eigenvalues --- 0.07631 0.07897 0.08066 0.08302 0.08751 Eigenvalues --- 0.09509 0.09817 0.10680 0.13729 0.15533 Eigenvalues --- 0.15621 0.18239 0.22105 0.36029 0.36030 Eigenvalues --- 0.36030 0.36036 0.36055 0.36059 0.36064 Eigenvalues --- 0.36368 0.36376 0.36656 0.39567 0.41142 Eigenvalues --- 0.42530 0.476671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D39 1 0.54160 -0.46586 -0.25046 -0.24490 0.24038 D42 D20 D17 D36 D35 1 0.23191 -0.15579 -0.15262 0.13670 0.13132 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04499 0.10285 0.02242 -0.04021 2 R2 -0.59002 -0.46586 -0.00215 0.00621 3 R3 0.00280 -0.01134 -0.03018 0.01181 4 R4 0.00204 -0.00112 0.00179 0.01671 5 R5 -0.05484 -0.08394 -0.00160 0.01985 6 R6 0.00004 -0.00090 -0.00183 0.02545 7 R7 0.55081 0.54160 -0.00074 0.03669 8 R8 -0.00376 -0.00076 0.00287 0.04371 9 R9 -0.00304 -0.00045 0.00625 0.04658 10 R10 -0.05239 -0.08276 0.00100 0.05414 11 R11 -0.00303 -0.00033 -0.00154 0.05650 12 R12 -0.00378 -0.00115 -0.00115 0.05912 13 R13 0.04230 0.10116 -0.00168 0.06991 14 R14 0.00003 -0.00006 0.00379 0.07210 15 R15 0.00206 -0.00090 0.00341 0.07462 16 R16 0.00294 -0.01244 0.00363 0.07631 17 A1 0.10093 0.10103 0.00501 0.07897 18 A2 0.00857 -0.02332 -0.00029 0.08066 19 A3 -0.00921 -0.01291 -0.00267 0.08302 20 A4 -0.17096 0.13076 0.00654 0.08751 21 A5 0.02651 0.04155 -0.00324 0.09509 22 A6 0.00442 0.00729 -0.00751 0.09817 23 A7 -0.01552 0.01160 0.03320 0.10680 24 A8 -0.02129 -0.01565 0.00515 0.13729 25 A9 0.01439 0.00505 0.00054 0.15533 26 A10 -0.09148 -0.09621 -0.00064 0.15621 27 A11 0.02358 0.01105 -0.00079 0.18239 28 A12 0.01525 0.02459 0.00022 0.22105 29 A13 -0.06197 -0.03300 -0.00039 0.36029 30 A14 0.02163 -0.00606 -0.00019 0.36030 31 A15 0.00538 0.00982 0.00019 0.36030 32 A16 -0.11951 -0.07992 -0.00088 0.36036 33 A17 0.02814 -0.04457 -0.00043 0.36055 34 A18 -0.04878 -0.01041 -0.00038 0.36059 35 A19 0.01720 0.02526 -0.00027 0.36064 36 A20 0.02743 0.01066 0.00084 0.36368 37 A21 0.00458 0.01070 0.00156 0.36376 38 A22 -0.00970 0.00860 -0.01384 0.36656 39 A23 0.01144 0.00828 -0.00020 0.39567 40 A24 -0.02723 -0.01523 -0.00151 0.41142 41 A25 0.12382 0.09960 0.00283 0.42530 42 A26 0.02552 0.04130 -0.00341 0.47667 43 A27 -0.19615 0.13004 0.000001000.00000 44 A28 -0.01484 -0.00800 0.000001000.00000 45 A29 0.01210 -0.03021 0.000001000.00000 46 A30 0.00701 0.00867 0.000001000.00000 47 D1 -0.04631 -0.03996 0.000001000.00000 48 D2 -0.16017 -0.03440 0.000001000.00000 49 D3 0.09367 -0.25046 0.000001000.00000 50 D4 -0.02020 -0.24490 0.000001000.00000 51 D5 0.05082 0.07434 0.000001000.00000 52 D6 -0.06305 0.07990 0.000001000.00000 53 D7 0.00099 -0.01016 0.000001000.00000 54 D8 0.02537 0.01921 0.000001000.00000 55 D9 0.01767 0.02864 0.000001000.00000 56 D10 -0.01131 -0.04846 0.000001000.00000 57 D11 0.01307 -0.01908 0.000001000.00000 58 D12 0.00537 -0.00966 0.000001000.00000 59 D13 -0.02511 -0.03636 0.000001000.00000 60 D14 -0.00073 -0.00698 0.000001000.00000 61 D15 -0.00843 0.00244 0.000001000.00000 62 D16 -0.05991 -0.05586 0.000001000.00000 63 D17 -0.18577 -0.15262 0.000001000.00000 64 D18 -0.03171 0.00663 0.000001000.00000 65 D19 0.05973 -0.05903 0.000001000.00000 66 D20 -0.06613 -0.15579 0.000001000.00000 67 D21 0.08793 0.00346 0.000001000.00000 68 D22 0.00068 -0.00640 0.000001000.00000 69 D23 -0.00791 -0.01964 0.000001000.00000 70 D24 -0.01179 -0.01842 0.000001000.00000 71 D25 0.00703 0.00979 0.000001000.00000 72 D26 -0.00156 -0.00344 0.000001000.00000 73 D27 -0.00544 -0.00222 0.000001000.00000 74 D28 0.00771 0.00746 0.000001000.00000 75 D29 -0.00088 -0.00578 0.000001000.00000 76 D30 -0.00476 -0.00456 0.000001000.00000 77 D31 0.06256 0.06964 0.000001000.00000 78 D32 -0.05824 0.07501 0.000001000.00000 79 D33 0.02684 -0.02632 0.000001000.00000 80 D34 -0.09396 -0.02095 0.000001000.00000 81 D35 0.19184 0.13132 0.000001000.00000 82 D36 0.07104 0.13670 0.000001000.00000 83 D37 0.06090 0.03042 0.000001000.00000 84 D38 -0.04759 -0.08322 0.000001000.00000 85 D39 -0.09483 0.24038 0.000001000.00000 86 D40 0.17506 0.02194 0.000001000.00000 87 D41 0.06658 -0.09169 0.000001000.00000 88 D42 0.01934 0.23191 0.000001000.00000 RFO step: Lambda0=1.000716949D-02 Lambda=-3.19659876D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.04952587 RMS(Int)= 0.00433744 Iteration 2 RMS(Cart)= 0.00594255 RMS(Int)= 0.00034936 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00034933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62460 0.00098 0.00000 -0.02228 -0.02225 2.60235 R2 4.26244 0.00799 0.00000 0.07969 0.07981 4.34225 R3 2.03367 -0.00763 0.00000 -0.00333 -0.00333 2.03034 R4 2.02945 -0.00103 0.00000 -0.00143 -0.00143 2.02803 R5 2.56237 -0.00335 0.00000 0.02207 0.02214 2.58452 R6 2.03584 -0.00107 0.00000 -0.00029 -0.00029 2.03555 R7 4.76935 -0.00052 0.00000 -0.24033 -0.24045 4.52891 R8 2.02705 -0.00021 0.00000 -0.00004 -0.00004 2.02701 R9 2.03141 -0.00037 0.00000 -0.00051 -0.00051 2.03090 R10 2.56427 -0.00298 0.00000 0.02128 0.02118 2.58545 R11 2.03166 -0.00035 0.00000 -0.00056 -0.00056 2.03110 R12 2.02658 -0.00017 0.00000 -0.00002 -0.00002 2.02656 R13 2.62592 0.00161 0.00000 -0.02165 -0.02166 2.60426 R14 2.03574 -0.00083 0.00000 -0.00053 -0.00053 2.03520 R15 2.02993 -0.00101 0.00000 -0.00130 -0.00130 2.02864 R16 2.03648 -0.00878 0.00000 -0.00434 -0.00434 2.03214 A1 1.69474 0.00404 0.00000 0.00450 0.00482 1.69956 A2 2.10782 -0.00015 0.00000 0.00096 0.00034 2.10816 A3 2.12034 -0.00041 0.00000 0.00219 0.00173 2.12207 A4 1.36298 0.01952 0.00000 0.06044 0.06021 1.42318 A5 1.73757 -0.00614 0.00000 -0.05173 -0.05182 1.68575 A6 2.05026 -0.00124 0.00000 -0.00437 -0.00339 2.04687 A7 2.17121 -0.00059 0.00000 -0.00997 -0.01023 2.16098 A8 2.03313 0.00024 0.00000 0.00415 0.00405 2.03718 A9 2.05705 -0.00007 0.00000 0.00005 0.00001 2.05706 A10 1.59255 0.00552 0.00000 0.06656 0.06655 1.65909 A11 2.11048 -0.00022 0.00000 -0.00148 -0.00256 2.10793 A12 2.10553 -0.00009 0.00000 -0.00779 -0.00694 2.09859 A13 1.75861 -0.00047 0.00000 0.00786 0.00754 1.76615 A14 1.65247 -0.00821 0.00000 -0.05149 -0.05139 1.60108 A15 2.01950 0.00124 0.00000 0.00073 0.00054 2.02004 A16 1.63016 0.00515 0.00000 0.05742 0.05726 1.68742 A17 1.62391 -0.00803 0.00000 -0.03406 -0.03391 1.58999 A18 1.75772 -0.00045 0.00000 -0.00346 -0.00354 1.75418 A19 2.09696 0.00051 0.00000 -0.00576 -0.00528 2.09168 A20 2.11836 -0.00071 0.00000 -0.00331 -0.00380 2.11456 A21 2.01668 0.00121 0.00000 0.00125 0.00097 2.01765 A22 2.16260 -0.00106 0.00000 -0.00901 -0.00890 2.15370 A23 2.05736 0.00050 0.00000 -0.00051 -0.00070 2.05666 A24 2.03542 0.00029 0.00000 0.00406 0.00385 2.03927 A25 1.71997 0.00296 0.00000 -0.00248 -0.00225 1.71773 A26 1.70987 -0.00508 0.00000 -0.04362 -0.04380 1.66607 A27 1.36849 0.01948 0.00000 0.05872 0.05859 1.42708 A28 2.11435 -0.00017 0.00000 0.00154 0.00121 2.11555 A29 2.11893 -0.00096 0.00000 0.00144 0.00092 2.11986 A30 2.04488 -0.00072 0.00000 -0.00419 -0.00343 2.04145 D1 -1.44576 0.00932 0.00000 0.08086 0.08069 -1.36506 D2 1.46757 0.00717 0.00000 0.05122 0.05110 1.51866 D3 -2.84795 -0.01575 0.00000 0.00785 0.00772 -2.84023 D4 0.06538 -0.01791 0.00000 -0.02180 -0.02188 0.04350 D5 0.40100 0.00448 0.00000 0.02189 0.02182 0.42282 D6 -2.96886 0.00232 0.00000 -0.00775 -0.00778 -2.97664 D7 -0.02119 0.00006 0.00000 0.00519 0.00491 -0.01628 D8 2.13093 -0.00071 0.00000 -0.00571 -0.00551 2.12541 D9 -2.12379 0.00044 0.00000 0.00019 -0.00038 -2.12418 D10 2.07391 -0.00036 0.00000 0.00672 0.00718 2.08109 D11 -2.05717 -0.00112 0.00000 -0.00418 -0.00324 -2.06040 D12 -0.02870 0.00002 0.00000 0.00173 0.00189 -0.02681 D13 -2.18000 0.00094 0.00000 0.01516 0.01462 -2.16538 D14 -0.02789 0.00018 0.00000 0.00426 0.00420 -0.02369 D15 2.00057 0.00132 0.00000 0.01017 0.00933 2.00990 D16 1.41353 -0.00868 0.00000 -0.05165 -0.05174 1.36179 D17 -3.06604 -0.00585 0.00000 -0.00133 -0.00125 -3.06729 D18 -0.26520 -0.00240 0.00000 -0.03078 -0.03070 -0.29591 D19 -1.49692 -0.00653 0.00000 -0.02210 -0.02229 -1.51921 D20 0.30670 -0.00370 0.00000 0.02822 0.02819 0.33489 D21 3.10753 -0.00025 0.00000 -0.00123 -0.00126 3.10627 D22 -0.02067 0.00019 0.00000 0.00200 0.00242 -0.01825 D23 -2.12314 -0.00002 0.00000 0.00566 0.00657 -2.11657 D24 2.12296 0.00072 0.00000 0.01303 0.01376 2.13672 D25 -2.14692 -0.00083 0.00000 -0.01339 -0.01394 -2.16085 D26 2.03380 -0.00104 0.00000 -0.00973 -0.00979 2.02402 D27 -0.00328 -0.00029 0.00000 -0.00236 -0.00260 -0.00588 D28 2.08905 0.00008 0.00000 -0.00245 -0.00306 2.08600 D29 -0.01341 -0.00013 0.00000 0.00121 0.00109 -0.01232 D30 -2.05050 0.00061 0.00000 0.00858 0.00828 -2.04222 D31 -1.34097 0.00703 0.00000 0.03417 0.03422 -1.30675 D32 1.54049 0.00588 0.00000 0.00976 0.00985 1.55034 D33 0.32599 0.00079 0.00000 0.02776 0.02767 0.35367 D34 -3.07574 -0.00035 0.00000 0.00334 0.00331 -3.07244 D35 3.11431 0.00440 0.00000 0.00193 0.00193 3.11624 D36 -0.28742 0.00325 0.00000 -0.02249 -0.02244 -0.30986 D37 1.40920 -0.00835 0.00000 -0.06868 -0.06869 1.34051 D38 -0.41904 -0.00412 0.00000 -0.01474 -0.01476 -0.43380 D39 2.83317 0.01621 0.00000 -0.00116 -0.00112 2.83205 D40 -1.47524 -0.00725 0.00000 -0.04395 -0.04394 -1.51919 D41 2.97970 -0.00302 0.00000 0.00999 0.00999 2.98969 D42 -0.05127 0.01731 0.00000 0.02356 0.02362 -0.02765 Item Value Threshold Converged? Maximum Force 0.019519 0.000450 NO RMS Force 0.005850 0.000300 NO Maximum Displacement 0.192848 0.001800 NO RMS Displacement 0.052596 0.001200 NO Predicted change in Energy=-8.115733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142147 -2.484929 0.593252 2 6 0 -0.807190 -2.232315 0.368535 3 6 0 -0.339502 -1.484418 -0.676658 4 6 0 -0.874913 0.628668 0.319266 5 6 0 -1.426200 0.128499 1.467212 6 6 0 -2.675658 -0.450621 1.518956 7 1 0 -2.482546 -2.831747 1.551478 8 1 0 -0.131535 -2.439174 1.181549 9 1 0 -0.770541 -0.054315 2.301828 10 1 0 -3.432576 -0.205785 0.798159 11 1 0 -2.970470 -1.076515 2.342206 12 1 0 -2.862239 -2.451050 -0.201761 13 1 0 0.714185 -1.374418 -0.844636 14 1 0 -0.970602 -1.282452 -1.522774 15 1 0 -1.507854 0.883152 -0.511302 16 1 0 0.091783 1.092928 0.324533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377106 0.000000 3 C 2.421409 1.367666 0.000000 4 C 3.372749 2.862209 2.396594 0.000000 5 C 2.847172 2.676510 2.894579 1.368161 0.000000 6 C 2.297819 2.826495 3.368543 2.418016 1.378115 7 H 1.074408 2.136701 3.372318 4.009652 3.144205 8 H 2.095411 1.077169 2.099463 3.272278 2.889759 9 H 3.272372 2.912499 3.332022 2.099503 1.076984 10 H 2.627107 3.344257 3.657471 2.732634 2.141243 11 H 2.393447 3.148179 4.025161 3.375099 2.145330 12 H 1.073185 2.143900 2.743010 3.702107 3.391423 13 H 3.385172 2.126583 1.072648 2.809316 3.490651 14 H 2.701117 2.122732 1.074704 2.656059 3.337419 15 H 3.600880 3.312277 2.645331 1.074811 2.119123 16 H 4.226548 3.444899 2.798410 1.072411 2.130754 6 7 8 9 10 6 C 0.000000 7 H 2.389166 0.000000 8 H 3.246652 2.412098 0.000000 9 H 2.097478 3.347852 2.711256 0.000000 10 H 1.073508 2.892357 4.003984 3.061110 0.000000 11 H 1.075360 1.985992 3.356117 2.426151 1.831883 12 H 2.645259 1.833834 3.061116 4.048147 2.523161 13 H 4.234501 4.252560 2.440158 3.721199 4.610868 14 H 3.584868 3.759963 3.058660 4.021931 3.550670 15 H 2.695304 4.359537 3.974651 3.055515 2.570025 16 H 3.386431 4.851354 3.641441 2.443249 3.785774 11 12 13 14 15 11 H 0.000000 12 H 2.893584 0.000000 13 H 4.880716 3.789886 0.000000 14 H 4.356599 2.586307 1.818471 0.000000 15 H 3.757931 3.612074 3.185151 2.449807 0.000000 16 H 4.260854 4.643599 2.800381 3.191180 1.816993 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 -1.150542 1.213479 -0.182001 2 6 0 -1.326165 -0.002098 0.440857 3 6 0 -1.206475 -1.207252 -0.194588 4 6 0 1.190082 -1.214877 -0.183571 5 6 0 1.350321 -0.002306 0.429503 6 6 0 1.147107 1.202637 -0.207693 7 1 0 -0.981882 2.106111 0.391684 8 1 0 -1.326584 0.001173 1.518020 9 1 0 1.384601 0.016454 1.505778 10 1 0 1.237728 1.290419 -1.273761 11 1 0 1.003574 2.113175 0.346128 12 1 0 -1.284947 1.327255 -1.240640 13 1 0 -1.419979 -2.123234 0.321130 14 1 0 -1.234250 -1.258414 -1.267714 15 1 0 1.215440 -1.279449 -1.256141 16 1 0 1.380324 -2.130987 0.340468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4790120 3.5387042 2.2969961 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 226.3626714858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.582262267 A.U. after 12 cycles Convg = 0.5644D-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 -0.002678518 0.025849706 0.013484245 2 6 -0.001374158 -0.015778269 -0.005929164 3 6 -0.000856924 0.005263649 0.002388252 4 6 0.000339649 -0.003066920 -0.003751470 5 6 -0.006944995 0.008721471 0.006509869 6 6 0.008815955 -0.023767013 -0.009721187 7 1 0.004341605 -0.018824807 -0.010062942 8 1 0.000830953 0.000174980 -0.001788455 9 1 0.000402922 0.001205349 -0.000840182 10 1 0.000181978 -0.000024738 0.000435171 11 1 -0.004859618 0.020197846 0.006942228 12 1 0.000275271 0.000292928 0.000320930 13 1 -0.000176449 0.003472697 0.001995590 14 1 0.000149246 -0.000736436 0.000236333 15 1 0.000474622 -0.000502894 -0.000044675 16 1 0.001078462 -0.002477549 -0.000174544 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849706 RMS 0.008023656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014760631 RMS 0.004281478 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05527 0.00621 0.01624 0.01922 0.01998 Eigenvalues --- 0.02536 0.03754 0.04550 0.04789 0.05536 Eigenvalues --- 0.05746 0.06003 0.06764 0.07200 0.07385 Eigenvalues --- 0.07779 0.07953 0.08056 0.08294 0.08757 Eigenvalues --- 0.09214 0.10061 0.10492 0.14158 0.15433 Eigenvalues --- 0.15511 0.18411 0.22133 0.36029 0.36030 Eigenvalues --- 0.36030 0.36036 0.36055 0.36059 0.36064 Eigenvalues --- 0.36368 0.36376 0.36672 0.39578 0.41111 Eigenvalues --- 0.42521 0.476521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.60709 -0.45223 -0.21969 0.20809 -0.20721 D42 D20 D17 D36 D35 1 0.19725 -0.15038 -0.14190 0.13577 0.12959 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04311 0.11218 0.00695 -0.05527 2 R2 -0.60984 -0.45223 -0.00064 0.00621 3 R3 0.00246 -0.01398 -0.00268 0.01624 4 R4 0.00172 -0.00196 -0.02678 0.01922 5 R5 -0.05530 -0.09350 -0.00347 0.01998 6 R6 0.00003 0.00005 0.00007 0.02536 7 R7 0.53982 0.60709 -0.00068 0.03754 8 R8 -0.00414 -0.00081 0.00380 0.04550 9 R9 -0.00335 0.00040 0.00407 0.04789 10 R10 -0.05303 -0.09377 0.00103 0.05536 11 R11 -0.00333 0.00038 -0.00147 0.05746 12 R12 -0.00417 -0.00125 -0.00123 0.06003 13 R13 0.04106 0.11190 -0.00240 0.06764 14 R14 0.00001 0.00046 0.00082 0.07200 15 R15 0.00177 -0.00165 -0.00163 0.07385 16 R16 0.00260 -0.01462 0.00258 0.07779 17 A1 0.10944 0.09908 0.00503 0.07953 18 A2 0.00666 -0.02548 0.00105 0.08056 19 A3 -0.00436 -0.01189 -0.00046 0.08294 20 A4 -0.16235 0.09404 0.00716 0.08757 21 A5 0.01609 0.05396 -0.00150 0.09214 22 A6 0.00115 0.00790 -0.00302 0.10061 23 A7 -0.01071 0.01438 0.02451 0.10492 24 A8 -0.02529 -0.02111 0.00317 0.14158 25 A9 0.01093 0.00928 0.00038 0.15433 26 A10 -0.08283 -0.10858 -0.00050 0.15511 27 A11 0.02827 0.01681 0.00079 0.18411 28 A12 0.01574 0.02915 0.00036 0.22133 29 A13 -0.06119 -0.02525 -0.00048 0.36029 30 A14 0.00702 -0.01919 -0.00011 0.36030 31 A15 0.00576 0.01011 0.00014 0.36030 32 A16 -0.11385 -0.08760 -0.00036 0.36036 33 A17 0.01514 -0.05501 -0.00022 0.36055 34 A18 -0.04799 -0.01119 -0.00029 0.36059 35 A19 0.01828 0.02938 -0.00004 0.36064 36 A20 0.03105 0.01599 0.00032 0.36368 37 A21 0.00575 0.01160 0.00061 0.36376 38 A22 -0.00476 0.01064 -0.00835 0.36672 39 A23 0.00785 0.01164 0.00060 0.39578 40 A24 -0.03082 -0.02001 0.00045 0.41111 41 A25 0.13159 0.09669 -0.00084 0.42521 42 A26 0.01643 0.05306 -0.00176 0.47652 43 A27 -0.18787 0.09442 0.000001000.00000 44 A28 -0.00974 -0.00716 0.000001000.00000 45 A29 0.01026 -0.02998 0.000001000.00000 46 A30 0.00337 0.00738 0.000001000.00000 47 D1 -0.03036 -0.05378 0.000001000.00000 48 D2 -0.14234 -0.04130 0.000001000.00000 49 D3 0.09435 -0.21969 0.000001000.00000 50 D4 -0.01762 -0.20721 0.000001000.00000 51 D5 0.05988 0.07322 0.000001000.00000 52 D6 -0.05210 0.08570 0.000001000.00000 53 D7 0.00175 -0.01063 0.000001000.00000 54 D8 0.02305 0.01474 0.000001000.00000 55 D9 0.01808 0.01942 0.000001000.00000 56 D10 -0.01237 -0.04006 0.000001000.00000 57 D11 0.00893 -0.01470 0.000001000.00000 58 D12 0.00396 -0.01002 0.000001000.00000 59 D13 -0.02179 -0.03279 0.000001000.00000 60 D14 -0.00049 -0.00742 0.000001000.00000 61 D15 -0.00546 -0.00275 0.000001000.00000 62 D16 -0.07483 -0.04607 0.000001000.00000 63 D17 -0.19389 -0.14190 0.000001000.00000 64 D18 -0.03610 0.03661 0.000001000.00000 65 D19 0.04332 -0.05454 0.000001000.00000 66 D20 -0.07574 -0.15038 0.000001000.00000 67 D21 0.08205 0.02814 0.000001000.00000 68 D22 0.00013 -0.00739 0.000001000.00000 69 D23 -0.01027 -0.02109 0.000001000.00000 70 D24 -0.01400 -0.01979 0.000001000.00000 71 D25 0.00902 0.01265 0.000001000.00000 72 D26 -0.00138 -0.00105 0.000001000.00000 73 D27 -0.00512 0.00025 0.000001000.00000 74 D28 0.00960 0.01017 0.000001000.00000 75 D29 -0.00081 -0.00353 0.000001000.00000 76 D30 -0.00454 -0.00223 0.000001000.00000 77 D31 0.07813 0.06261 0.000001000.00000 78 D32 -0.04164 0.06879 0.000001000.00000 79 D33 0.03209 -0.04790 0.000001000.00000 80 D34 -0.08768 -0.04172 0.000001000.00000 81 D35 0.20246 0.12959 0.000001000.00000 82 D36 0.08269 0.13577 0.000001000.00000 83 D37 0.04549 0.04178 0.000001000.00000 84 D38 -0.05699 -0.08277 0.000001000.00000 85 D39 -0.09530 0.20809 0.000001000.00000 86 D40 0.15838 0.03095 0.000001000.00000 87 D41 0.05590 -0.09360 0.000001000.00000 88 D42 0.01758 0.19725 0.000001000.00000 RFO step: Lambda0=8.616701312D-04 Lambda=-2.36167700D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.05393520 RMS(Int)= 0.00331365 Iteration 2 RMS(Cart)= 0.00401708 RMS(Int)= 0.00071328 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00071327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60235 -0.00156 0.00000 -0.01599 -0.01590 2.58645 R2 4.34225 0.00651 0.00000 -0.00855 -0.00846 4.33379 R3 2.03034 -0.00427 0.00000 -0.00204 -0.00204 2.02830 R4 2.02803 -0.00041 0.00000 -0.00072 -0.00072 2.02731 R5 2.58452 0.00021 0.00000 0.01828 0.01834 2.60285 R6 2.03555 -0.00086 0.00000 -0.00118 -0.00118 2.03437 R7 4.52891 -0.00641 0.00000 -0.22371 -0.22381 4.30510 R8 2.02701 -0.00013 0.00000 -0.00009 -0.00009 2.02692 R9 2.03090 -0.00041 0.00000 -0.00128 -0.00128 2.02962 R10 2.58545 0.00091 0.00000 0.01921 0.01912 2.60457 R11 2.03110 -0.00036 0.00000 -0.00117 -0.00117 2.02993 R12 2.02656 -0.00010 0.00000 -0.00008 -0.00008 2.02648 R13 2.60426 -0.00160 0.00000 -0.01675 -0.01680 2.58746 R14 2.03520 -0.00061 0.00000 -0.00093 -0.00093 2.03427 R15 2.02864 -0.00043 0.00000 -0.00065 -0.00065 2.02798 R16 2.03214 -0.00511 0.00000 -0.00347 -0.00347 2.02866 A1 1.69956 0.00217 0.00000 0.01956 0.01978 1.71934 A2 2.10816 -0.00042 0.00000 -0.00282 -0.00631 2.10185 A3 2.12207 -0.00023 0.00000 -0.00101 -0.00154 2.12053 A4 1.42318 0.01476 0.00000 0.10984 0.10965 1.53283 A5 1.68575 -0.00475 0.00000 -0.05573 -0.05565 1.63010 A6 2.04687 -0.00076 0.00000 -0.00466 -0.00362 2.04325 A7 2.16098 -0.00044 0.00000 -0.01081 -0.01124 2.14974 A8 2.03718 0.00064 0.00000 0.00700 0.00687 2.04405 A9 2.05706 -0.00059 0.00000 -0.00421 -0.00426 2.05280 A10 1.65909 0.00477 0.00000 0.06166 0.06160 1.72069 A11 2.10793 -0.00022 0.00000 -0.00305 -0.00349 2.10443 A12 2.09859 -0.00038 0.00000 -0.00829 -0.00794 2.09064 A13 1.76615 -0.00088 0.00000 -0.00498 -0.00516 1.76099 A14 1.60108 -0.00457 0.00000 -0.03331 -0.03313 1.56796 A15 2.02004 0.00073 0.00000 0.00180 0.00148 2.02152 A16 1.68742 0.00404 0.00000 0.05174 0.05147 1.73889 A17 1.58999 -0.00452 0.00000 -0.02559 -0.02546 1.56453 A18 1.75418 -0.00022 0.00000 -0.00424 -0.00412 1.75007 A19 2.09168 0.00015 0.00000 -0.00481 -0.00448 2.08720 A20 2.11456 -0.00065 0.00000 -0.00587 -0.00628 2.10828 A21 2.01765 0.00067 0.00000 0.00168 0.00145 2.01910 A22 2.15370 -0.00074 0.00000 -0.00958 -0.00950 2.14420 A23 2.05666 -0.00006 0.00000 -0.00329 -0.00347 2.05319 A24 2.03927 0.00057 0.00000 0.00628 0.00603 2.04530 A25 1.71773 0.00182 0.00000 0.01334 0.01337 1.73110 A26 1.66607 -0.00414 0.00000 -0.04677 -0.04668 1.61939 A27 1.42708 0.01450 0.00000 0.10626 0.10628 1.53337 A28 2.11555 -0.00011 0.00000 -0.00090 -0.00134 2.11422 A29 2.11986 -0.00099 0.00000 -0.00515 -0.00828 2.11158 A30 2.04145 -0.00035 0.00000 -0.00259 -0.00199 2.03946 D1 -1.36506 0.00713 0.00000 0.08546 0.08528 -1.27979 D2 1.51866 0.00527 0.00000 0.04875 0.04851 1.56717 D3 -2.84023 -0.01133 0.00000 -0.05391 -0.05375 -2.89399 D4 0.04350 -0.01319 0.00000 -0.09062 -0.09052 -0.04702 D5 0.42282 0.00277 0.00000 0.03095 0.03089 0.45371 D6 -2.97664 0.00091 0.00000 -0.00575 -0.00588 -2.98251 D7 -0.01628 0.00000 0.00000 0.00266 0.00230 -0.01397 D8 2.12541 -0.00072 0.00000 -0.00658 -0.00732 2.11810 D9 -2.12418 -0.00010 0.00000 -0.00019 -0.00254 -2.12672 D10 2.08109 0.00030 0.00000 0.00487 0.00716 2.08825 D11 -2.06040 -0.00042 0.00000 -0.00438 -0.00246 -2.06286 D12 -0.02681 0.00021 0.00000 0.00201 0.00232 -0.02449 D13 -2.16538 0.00085 0.00000 0.01218 0.01243 -2.15295 D14 -0.02369 0.00013 0.00000 0.00293 0.00281 -0.02087 D15 2.00990 0.00076 0.00000 0.00932 0.00759 2.01750 D16 1.36179 -0.00598 0.00000 -0.06550 -0.06558 1.29621 D17 -3.06729 -0.00401 0.00000 -0.03242 -0.03233 -3.09962 D18 -0.29591 -0.00343 0.00000 -0.06207 -0.06191 -0.35781 D19 -1.51921 -0.00427 0.00000 -0.02993 -0.03016 -1.54937 D20 0.33489 -0.00229 0.00000 0.00316 0.00309 0.33799 D21 3.10627 -0.00171 0.00000 -0.02649 -0.02648 3.07979 D22 -0.01825 0.00022 0.00000 0.00128 0.00153 -0.01672 D23 -2.11657 0.00037 0.00000 0.00521 0.00573 -2.11084 D24 2.13672 0.00069 0.00000 0.00950 0.00993 2.14666 D25 -2.16085 -0.00074 0.00000 -0.01240 -0.01258 -2.17343 D26 2.02402 -0.00059 0.00000 -0.00847 -0.00838 2.01564 D27 -0.00588 -0.00028 0.00000 -0.00417 -0.00417 -0.01005 D28 2.08600 -0.00029 0.00000 -0.00571 -0.00606 2.07993 D29 -0.01232 -0.00014 0.00000 -0.00177 -0.00186 -0.01418 D30 -2.04222 0.00018 0.00000 0.00252 0.00234 -2.03988 D31 -1.30675 0.00484 0.00000 0.04983 0.04995 -1.25680 D32 1.55034 0.00401 0.00000 0.02360 0.02375 1.57408 D33 0.35367 0.00197 0.00000 0.04955 0.04949 0.40316 D34 -3.07244 0.00114 0.00000 0.02332 0.02329 -3.04915 D35 3.11624 0.00262 0.00000 0.02228 0.02239 3.13863 D36 -0.30986 0.00178 0.00000 -0.00395 -0.00382 -0.31368 D37 1.34051 -0.00624 0.00000 -0.07208 -0.07199 1.26852 D38 -0.43380 -0.00242 0.00000 -0.02430 -0.02427 -0.45806 D39 2.83205 0.01182 0.00000 0.06045 0.06017 2.89222 D40 -1.51919 -0.00532 0.00000 -0.04468 -0.04448 -1.56367 D41 2.98969 -0.00150 0.00000 0.00310 0.00324 2.99293 D42 -0.02765 0.01273 0.00000 0.08785 0.08768 0.06003 Item Value Threshold Converged? Maximum Force 0.014761 0.000450 NO RMS Force 0.004281 0.000300 NO Maximum Displacement 0.199034 0.001800 NO RMS Displacement 0.055532 0.001200 NO Predicted change in Energy=-1.088721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136909 -2.482017 0.596202 2 6 0 -0.808025 -2.254300 0.360563 3 6 0 -0.351119 -1.433140 -0.646452 4 6 0 -0.863514 0.577124 0.294986 5 6 0 -1.437823 0.141839 1.469869 6 6 0 -2.670875 -0.451432 1.518713 7 1 0 -2.455970 -2.937072 1.514439 8 1 0 -0.119394 -2.509036 1.147866 9 1 0 -0.792590 0.005990 2.320781 10 1 0 -3.414208 -0.248659 0.771707 11 1 0 -2.995463 -0.980171 2.394799 12 1 0 -2.867966 -2.391739 -0.183741 13 1 0 0.700909 -1.314247 -0.818430 14 1 0 -0.990157 -1.202942 -1.478422 15 1 0 -1.488611 0.805097 -0.548322 16 1 0 0.103709 1.040215 0.295286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368690 0.000000 3 C 2.415239 1.377370 0.000000 4 C 3.327252 2.832727 2.278160 0.000000 5 C 2.852479 2.714533 2.853121 1.378280 0.000000 6 C 2.293343 2.839340 3.321590 2.412880 1.369224 7 H 1.073328 2.124459 3.370706 4.046300 3.243193 8 H 2.091752 1.076544 2.104952 3.287172 2.978100 9 H 3.312332 2.991923 3.327230 2.105961 1.076490 10 H 2.578795 3.314185 3.577245 2.723090 2.132139 11 H 2.495517 3.247523 4.055483 3.373364 2.130879 12 H 1.072804 2.135068 2.732679 3.614022 3.346455 13 H 3.379065 2.133215 1.072601 2.695254 3.454081 14 H 2.693536 2.126122 1.074028 2.515880 3.271279 15 H 3.540528 3.263308 2.512613 1.074191 2.124990 16 H 4.185336 3.418969 2.685372 1.072369 2.136129 6 7 8 9 10 6 C 0.000000 7 H 2.494916 0.000000 8 H 3.298684 2.403575 0.000000 9 H 2.092965 3.475432 2.855570 0.000000 10 H 1.073163 2.949141 4.013302 3.055709 0.000000 11 H 1.073521 2.212589 3.487699 2.414672 1.828902 12 H 2.588820 1.830558 3.056400 4.040906 2.409160 13 H 4.192328 4.247554 2.442690 3.718629 4.538524 14 H 3.517442 3.756731 3.059656 3.991803 3.442348 15 H 2.692442 4.381163 3.966772 3.058556 2.561405 16 H 3.379364 4.884373 3.657027 2.444505 3.776760 11 12 13 14 15 11 H 0.000000 12 H 2.942389 0.000000 13 H 4.909135 3.781625 0.000000 14 H 4.367233 2.572082 1.818704 0.000000 15 H 3.757624 3.500757 3.059179 2.268428 0.000000 16 H 4.253796 4.564935 2.672171 3.061754 1.817261 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 -1.151123 1.204578 -0.184634 2 6 0 -1.349801 -0.000378 0.433362 3 6 0 -1.140735 -1.210633 -0.190115 4 6 0 1.137392 -1.210636 -0.177777 5 6 0 1.364713 0.007137 0.426382 6 6 0 1.142137 1.202097 -0.203940 7 1 0 -1.104562 2.109448 0.390756 8 1 0 -1.409939 0.003458 1.508219 9 1 0 1.445538 0.024769 1.499689 10 1 0 1.185348 1.281921 -1.273257 11 1 0 1.107619 2.121067 0.349911 12 1 0 -1.223573 1.306727 -1.250103 13 1 0 -1.346286 -2.130657 0.321527 14 1 0 -1.131875 -1.263688 -1.262795 15 1 0 1.136465 -1.278910 -1.249795 16 1 0 1.325769 -2.127130 0.346177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4994035 3.6046667 2.3255470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.1988866763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.593178309 A.U. after 12 cycles Convg = 0.5072D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361600 0.013413442 0.010252325 2 6 -0.002387798 -0.011620874 -0.004316488 3 6 -0.001843028 0.013677968 0.004872139 4 6 0.004008284 -0.010684535 -0.007764834 5 6 -0.006214660 0.006141970 0.004547770 6 6 0.006215876 -0.013397075 -0.003075118 7 1 0.001317674 -0.011059531 -0.007017629 8 1 0.000786678 -0.000155094 -0.001254843 9 1 0.000386244 0.001082511 -0.000476032 10 1 0.000195993 -0.000323914 0.000066333 11 1 -0.003946980 0.012059429 0.003388450 12 1 0.000133495 0.000527588 0.000183434 13 1 -0.000025784 0.001332303 0.000640252 14 1 0.001070227 -0.003478009 -0.001536457 15 1 -0.000313766 0.002735890 0.001282956 16 1 0.000255944 -0.000252070 0.000207743 ------------------------------------------------------------------- Cartesian Forces: Max 0.013677968 RMS 0.005684595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009279813 RMS 0.002795633 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06026 0.00622 0.01574 0.02010 0.02149 Eigenvalues --- 0.02564 0.03837 0.04731 0.05008 0.05700 Eigenvalues --- 0.05887 0.06120 0.06575 0.07002 0.07415 Eigenvalues --- 0.07954 0.08067 0.08119 0.08339 0.08662 Eigenvalues --- 0.08847 0.10083 0.10513 0.14700 0.15316 Eigenvalues --- 0.15363 0.18656 0.22118 0.36029 0.36030 Eigenvalues --- 0.36030 0.36036 0.36055 0.36059 0.36064 Eigenvalues --- 0.36368 0.36377 0.36675 0.39578 0.41080 Eigenvalues --- 0.42503 0.476431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.66183 -0.43153 -0.19283 0.18002 -0.17138 D42 D20 D36 D17 D35 1 0.16298 -0.14702 0.13443 -0.13048 0.12296 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01948 0.11250 -0.00375 -0.06026 2 R2 -0.62587 -0.43153 -0.00031 0.00622 3 R3 0.00221 -0.01470 -0.00010 0.01574 4 R4 0.00158 -0.00184 -0.00333 0.02010 5 R5 -0.03697 -0.09906 -0.01891 0.02149 6 R6 -0.00006 0.00015 0.00565 0.02564 7 R7 0.53493 0.66183 0.00000 0.03837 8 R8 -0.00412 -0.00096 0.00338 0.04731 9 R9 -0.00342 0.00060 -0.00138 0.05008 10 R10 -0.05591 -0.09869 0.00155 0.05700 11 R11 -0.00339 0.00070 -0.00109 0.05887 12 R12 -0.00415 -0.00158 -0.00140 0.06120 13 R13 0.05162 0.11260 -0.00152 0.06575 14 R14 -0.00006 0.00058 0.00075 0.07002 15 R15 0.00163 -0.00145 0.00026 0.07415 16 R16 0.00224 -0.01542 0.00131 0.07954 17 A1 0.09540 0.09034 0.00010 0.08067 18 A2 0.01160 -0.03186 0.00310 0.08119 19 A3 -0.00800 -0.01424 0.00004 0.08339 20 A4 -0.12828 0.06066 0.00501 0.08662 21 A5 0.00240 0.06623 -0.00055 0.08847 22 A6 0.00142 0.00237 0.01146 0.10083 23 A7 -0.00481 0.01726 0.00785 0.10513 24 A8 -0.02470 -0.02204 0.00159 0.14700 25 A9 0.00112 0.00992 0.00029 0.15316 26 A10 -0.05659 -0.12244 -0.00013 0.15363 27 A11 0.01550 0.02144 -0.00056 0.18656 28 A12 0.02898 0.03343 0.00057 0.22118 29 A13 -0.07993 -0.02347 -0.00024 0.36029 30 A14 0.00867 -0.02333 -0.00008 0.36030 31 A15 0.00618 0.01229 0.00008 0.36030 32 A16 -0.11823 -0.09791 -0.00024 0.36036 33 A17 -0.06441 -0.05884 0.00005 0.36055 34 A18 0.03310 -0.01290 -0.00010 0.36059 35 A19 0.00505 0.03340 -0.00010 0.36064 36 A20 0.04483 0.02065 0.00014 0.36368 37 A21 0.00856 0.01341 0.00021 0.36377 38 A22 0.01094 0.01189 -0.00380 0.36675 39 A23 -0.02823 0.01305 0.00035 0.39578 40 A24 0.01481 -0.02089 -0.00076 0.41080 41 A25 0.17310 0.08995 -0.00099 0.42503 42 A26 -0.04393 0.06335 0.00142 0.47643 43 A27 -0.14917 0.06149 0.000001000.00000 44 A28 0.00381 -0.01028 0.000001000.00000 45 A29 -0.00638 -0.03480 0.000001000.00000 46 A30 0.00480 0.00137 0.000001000.00000 47 D1 0.00322 -0.07357 0.000001000.00000 48 D2 -0.10831 -0.05211 0.000001000.00000 49 D3 0.09495 -0.19283 0.000001000.00000 50 D4 -0.01659 -0.17138 0.000001000.00000 51 D5 0.06566 0.06061 0.000001000.00000 52 D6 -0.04588 0.08207 0.000001000.00000 53 D7 -0.01581 -0.01102 0.000001000.00000 54 D8 0.00590 0.00679 0.000001000.00000 55 D9 0.00617 0.00924 0.000001000.00000 56 D10 -0.01929 -0.03012 0.000001000.00000 57 D11 0.00243 -0.01232 0.000001000.00000 58 D12 0.00269 -0.00986 0.000001000.00000 59 D13 -0.02396 -0.02570 0.000001000.00000 60 D14 -0.00225 -0.00789 0.000001000.00000 61 D15 -0.00199 -0.00544 0.000001000.00000 62 D16 -0.05511 -0.02738 0.000001000.00000 63 D17 -0.18465 -0.13048 0.000001000.00000 64 D18 -0.03781 0.06510 0.000001000.00000 65 D19 0.06101 -0.04392 0.000001000.00000 66 D20 -0.06853 -0.14702 0.000001000.00000 67 D21 0.07831 0.04856 0.000001000.00000 68 D22 -0.04086 -0.00812 0.000001000.00000 69 D23 -0.02289 -0.02193 0.000001000.00000 70 D24 -0.02153 -0.02286 0.000001000.00000 71 D25 -0.01391 0.01687 0.000001000.00000 72 D26 0.00406 0.00306 0.000001000.00000 73 D27 0.00543 0.00213 0.000001000.00000 74 D28 -0.01472 0.01144 0.000001000.00000 75 D29 0.00324 -0.00237 0.000001000.00000 76 D30 0.00461 -0.00330 0.000001000.00000 77 D31 0.15573 0.04805 0.000001000.00000 78 D32 0.14870 0.05952 0.000001000.00000 79 D33 0.01224 -0.07078 0.000001000.00000 80 D34 0.00521 -0.05931 0.000001000.00000 81 D35 0.17922 0.12296 0.000001000.00000 82 D36 0.17220 0.13443 0.000001000.00000 83 D37 0.02255 0.05919 0.000001000.00000 84 D38 -0.03612 -0.07124 0.000001000.00000 85 D39 -0.04950 0.18002 0.000001000.00000 86 D40 0.03670 0.04216 0.000001000.00000 87 D41 -0.02197 -0.08828 0.000001000.00000 88 D42 -0.03535 0.16298 0.000001000.00000 RFO step: Lambda0=2.322115492D-04 Lambda=-1.37275684D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.05339676 RMS(Int)= 0.00407142 Iteration 2 RMS(Cart)= 0.00322253 RMS(Int)= 0.00163056 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00163053 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00163053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58645 -0.00079 0.00000 0.00430 0.00445 2.59089 R2 4.33379 0.00514 0.00000 -0.10804 -0.10800 4.22579 R3 2.02830 -0.00171 0.00000 -0.00143 -0.00143 2.02686 R4 2.02731 -0.00018 0.00000 -0.00087 -0.00087 2.02643 R5 2.60285 0.00268 0.00000 0.01115 0.01118 2.61404 R6 2.03437 -0.00038 0.00000 -0.00090 -0.00090 2.03348 R7 4.30510 -0.00835 0.00000 -0.14568 -0.14572 4.15938 R8 2.02692 0.00002 0.00000 0.00024 0.00024 2.02717 R9 2.02962 -0.00019 0.00000 -0.00102 -0.00102 2.02860 R10 2.60457 0.00278 0.00000 0.01084 0.01079 2.61536 R11 2.02993 -0.00024 0.00000 -0.00134 -0.00134 2.02859 R12 2.02648 0.00012 0.00000 0.00071 0.00071 2.02719 R13 2.58746 -0.00077 0.00000 0.00339 0.00327 2.59072 R14 2.03427 -0.00028 0.00000 -0.00075 -0.00075 2.03353 R15 2.02798 -0.00024 0.00000 -0.00105 -0.00105 2.02693 R16 2.02866 -0.00198 0.00000 -0.00191 -0.00191 2.02675 A1 1.71934 0.00071 0.00000 0.04017 0.03988 1.75922 A2 2.10185 -0.00034 0.00000 -0.00649 -0.01540 2.08645 A3 2.12053 -0.00039 0.00000 -0.01174 -0.01319 2.10734 A4 1.53283 0.00928 0.00000 0.15052 0.15019 1.68302 A5 1.63010 -0.00292 0.00000 -0.04672 -0.04615 1.58395 A6 2.04325 -0.00065 0.00000 -0.01022 -0.01145 2.03180 A7 2.14974 -0.00018 0.00000 -0.00859 -0.00914 2.14060 A8 2.04405 0.00031 0.00000 0.00316 0.00312 2.04717 A9 2.05280 -0.00043 0.00000 -0.00452 -0.00465 2.04816 A10 1.72069 0.00337 0.00000 0.04719 0.04683 1.76752 A11 2.10443 -0.00027 0.00000 -0.00539 -0.00554 2.09890 A12 2.09064 -0.00071 0.00000 -0.00939 -0.01027 2.08037 A13 1.76099 -0.00049 0.00000 -0.00945 -0.00945 1.75154 A14 1.56796 -0.00068 0.00000 0.00875 0.00921 1.57717 A15 2.02152 0.00006 0.00000 -0.00385 -0.00412 2.01741 A16 1.73889 0.00276 0.00000 0.03922 0.03870 1.77759 A17 1.56453 -0.00077 0.00000 0.00427 0.00455 1.56908 A18 1.75007 0.00028 0.00000 0.00210 0.00240 1.75246 A19 2.08720 -0.00043 0.00000 -0.00637 -0.00673 2.08047 A20 2.10828 -0.00060 0.00000 -0.00895 -0.00950 2.09878 A21 2.01910 0.00010 0.00000 -0.00303 -0.00331 2.01579 A22 2.14420 -0.00024 0.00000 -0.00627 -0.00628 2.13792 A23 2.05319 -0.00023 0.00000 -0.00460 -0.00481 2.04838 A24 2.04530 0.00032 0.00000 0.00339 0.00320 2.04850 A25 1.73110 0.00061 0.00000 0.03291 0.03244 1.76354 A26 1.61939 -0.00255 0.00000 -0.03699 -0.03637 1.58301 A27 1.53337 0.00906 0.00000 0.14651 0.14659 1.67996 A28 2.11422 -0.00033 0.00000 -0.01013 -0.01162 2.10260 A29 2.11158 -0.00068 0.00000 -0.01051 -0.01858 2.09300 A30 2.03946 -0.00040 0.00000 -0.00795 -0.00983 2.02962 D1 -1.27979 0.00457 0.00000 0.08489 0.08474 -1.19505 D2 1.56717 0.00333 0.00000 0.04520 0.04497 1.61215 D3 -2.89399 -0.00668 0.00000 -0.11439 -0.11333 -3.00732 D4 -0.04702 -0.00792 0.00000 -0.15408 -0.15309 -0.20012 D5 0.45371 0.00142 0.00000 0.05181 0.05138 0.50510 D6 -2.98251 0.00018 0.00000 0.01212 0.01162 -2.97089 D7 -0.01397 0.00000 0.00000 -0.00100 -0.00145 -0.01543 D8 2.11810 -0.00080 0.00000 -0.01434 -0.01696 2.10114 D9 -2.12672 -0.00084 0.00000 -0.01645 -0.02121 -2.14793 D10 2.08825 0.00109 0.00000 0.01697 0.02178 2.11003 D11 -2.06286 0.00028 0.00000 0.00363 0.00627 -2.05659 D12 -0.02449 0.00025 0.00000 0.00152 0.00202 -0.02247 D13 -2.15295 0.00092 0.00000 0.01443 0.01644 -2.13651 D14 -0.02087 0.00011 0.00000 0.00108 0.00093 -0.01994 D15 2.01750 0.00007 0.00000 -0.00102 -0.00332 2.01417 D16 1.29621 -0.00330 0.00000 -0.08027 -0.08008 1.21613 D17 -3.09962 -0.00172 0.00000 -0.06198 -0.06196 3.12161 D18 -0.35781 -0.00434 0.00000 -0.11633 -0.11595 -0.47376 D19 -1.54937 -0.00216 0.00000 -0.04160 -0.04152 -1.59089 D20 0.33799 -0.00059 0.00000 -0.02330 -0.02339 0.31459 D21 3.07979 -0.00321 0.00000 -0.07765 -0.07739 3.00240 D22 -0.01672 0.00014 0.00000 -0.00133 -0.00123 -0.01795 D23 -2.11084 0.00047 0.00000 0.00078 0.00062 -2.11021 D24 2.14666 0.00050 0.00000 0.00285 0.00289 2.14954 D25 -2.17343 -0.00054 0.00000 -0.00831 -0.00817 -2.18160 D26 2.01564 -0.00021 0.00000 -0.00620 -0.00632 2.00932 D27 -0.01005 -0.00018 0.00000 -0.00413 -0.00406 -0.01411 D28 2.07993 -0.00041 0.00000 -0.00537 -0.00501 2.07493 D29 -0.01418 -0.00008 0.00000 -0.00326 -0.00315 -0.01734 D30 -2.03988 -0.00004 0.00000 -0.00119 -0.00089 -2.04077 D31 -1.25680 0.00265 0.00000 0.06834 0.06836 -1.18844 D32 1.57408 0.00216 0.00000 0.04099 0.04097 1.61505 D33 0.40316 0.00327 0.00000 0.09488 0.09471 0.49787 D34 -3.04915 0.00277 0.00000 0.06753 0.06732 -2.98183 D35 3.13863 0.00065 0.00000 0.04234 0.04260 -3.10196 D36 -0.31368 0.00016 0.00000 0.01499 0.01521 -0.29847 D37 1.26852 -0.00387 0.00000 -0.07059 -0.07039 1.19813 D38 -0.45806 -0.00112 0.00000 -0.04468 -0.04423 -0.50229 D39 2.89222 0.00708 0.00000 0.12068 0.11947 3.01169 D40 -1.56367 -0.00329 0.00000 -0.04204 -0.04167 -1.60534 D41 2.99293 -0.00054 0.00000 -0.01613 -0.01551 2.97742 D42 0.06003 0.00767 0.00000 0.14924 0.14818 0.20822 Item Value Threshold Converged? Maximum Force 0.009280 0.000450 NO RMS Force 0.002796 0.000300 NO Maximum Displacement 0.220785 0.001800 NO RMS Displacement 0.053092 0.001200 NO Predicted change in Energy=-8.167229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139381 -2.459562 0.617908 2 6 0 -0.808279 -2.275097 0.346066 3 6 0 -0.359601 -1.400118 -0.626859 4 6 0 -0.854629 0.543036 0.280725 5 6 0 -1.449008 0.158105 1.469829 6 6 0 -2.662222 -0.478789 1.514422 7 1 0 -2.429312 -3.053906 1.462359 8 1 0 -0.103829 -2.578869 1.100651 9 1 0 -0.815496 0.076897 2.335884 10 1 0 -3.393521 -0.310182 0.748096 11 1 0 -3.029737 -0.865079 2.445006 12 1 0 -2.878866 -2.324546 -0.146845 13 1 0 0.692066 -1.272013 -0.795190 14 1 0 -0.993594 -1.178266 -1.464242 15 1 0 -1.475259 0.777070 -0.563320 16 1 0 0.112662 1.006827 0.285353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371042 0.000000 3 C 2.416502 1.383288 0.000000 4 C 3.283272 2.819272 2.201048 0.000000 5 C 2.838057 2.755694 2.830366 1.383989 0.000000 6 C 2.236194 2.833528 3.276583 2.415269 1.370952 7 H 1.072568 2.116696 3.373952 4.100473 3.358283 8 H 2.095411 1.076070 2.106933 3.313951 3.071942 9 H 3.337325 3.080796 3.341745 2.107722 1.076096 10 H 2.491918 3.272002 3.504731 2.718895 2.126340 11 H 2.583292 3.365794 4.105149 3.376092 2.120514 12 H 1.072341 2.129022 2.726110 3.536012 3.289633 13 H 3.379972 2.135341 1.072730 2.616154 3.429249 14 H 2.699981 2.124758 1.073488 2.455016 3.256081 15 H 3.508867 3.253854 2.447218 1.073483 2.125442 16 H 4.147065 3.409230 2.616974 1.072742 2.135914 6 7 8 9 10 6 C 0.000000 7 H 2.586152 0.000000 8 H 3.335704 2.400909 0.000000 9 H 2.096183 3.628963 3.014194 0.000000 10 H 1.072605 2.994644 4.011647 3.052395 0.000000 11 H 1.072509 2.473271 3.647644 2.408752 1.822019 12 H 2.492702 1.823075 3.053155 4.023477 2.263505 13 H 4.149067 4.244370 2.436296 3.727724 4.472010 14 H 3.485114 3.760892 3.054840 4.006009 3.377523 15 H 2.702420 4.437338 3.988978 3.054654 2.565474 16 H 3.379001 4.933207 3.683585 2.435348 3.773853 11 12 13 14 15 11 H 0.000000 12 H 2.978339 0.000000 13 H 4.951392 3.778853 0.000000 14 H 4.418844 2.569775 1.816004 0.000000 15 H 3.763387 3.429808 2.991622 2.206128 0.000000 16 H 4.247682 4.498231 2.587739 3.009904 1.815084 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 -1.123986 1.203458 -0.178921 2 6 0 -1.374449 -0.002863 0.422590 3 6 0 -1.097605 -1.212884 -0.187895 4 6 0 1.103387 -1.208729 -0.172814 5 6 0 1.381206 0.011237 0.418731 6 6 0 1.112136 1.206406 -0.196639 7 1 0 -1.240847 2.109250 0.383473 8 1 0 -1.497240 -0.005134 1.491628 9 1 0 1.516809 0.023883 1.486174 10 1 0 1.116664 1.280381 -1.266681 11 1 0 1.232050 2.125161 0.343532 12 1 0 -1.146679 1.298694 -1.246783 13 1 0 -1.292229 -2.134414 0.325577 14 1 0 -1.096993 -1.270567 -1.259831 15 1 0 1.109028 -1.284978 -1.243571 16 1 0 1.295300 -2.122031 0.356171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5113140 3.6652783 2.3447230 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.7963992384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.601036705 A.U. after 12 cycles Convg = 0.8411D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002614228 0.003767434 0.005196408 2 6 -0.000714924 -0.003872959 -0.003768965 3 6 -0.002903442 0.010350384 0.006136845 4 6 0.002223460 -0.010788153 -0.004578469 5 6 -0.002033316 0.003684312 0.000023304 6 6 0.003893966 -0.004221520 0.000960515 7 1 -0.001366677 -0.003314769 -0.002570998 8 1 0.000502245 -0.000749881 -0.000672867 9 1 -0.000020547 0.000899570 0.000192093 10 1 -0.000291561 0.000357736 0.000009502 11 1 -0.002575809 0.003292968 0.000527749 12 1 -0.000008589 -0.000280332 -0.000456835 13 1 0.000173154 -0.000243125 -0.000287874 14 1 0.001035517 -0.002496561 -0.001731752 15 1 -0.000388851 0.002887039 0.000810044 16 1 -0.000138854 0.000727857 0.000211299 ------------------------------------------------------------------- Cartesian Forces: Max 0.010788153 RMS 0.003178452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006022689 RMS 0.001225176 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05827 0.00624 0.01506 0.02019 0.02148 Eigenvalues --- 0.02647 0.03925 0.04837 0.05249 0.05713 Eigenvalues --- 0.06166 0.06325 0.06474 0.06689 0.07380 Eigenvalues --- 0.07988 0.08039 0.08184 0.08259 0.08654 Eigenvalues --- 0.08757 0.10022 0.10756 0.15165 0.15200 Eigenvalues --- 0.15330 0.18959 0.22097 0.36030 0.36030 Eigenvalues --- 0.36030 0.36037 0.36055 0.36059 0.36065 Eigenvalues --- 0.36368 0.36377 0.36681 0.39587 0.41062 Eigenvalues --- 0.42474 0.476331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D20 1 0.70305 -0.40655 -0.16837 0.15502 -0.14177 D4 A10 D42 D36 D17 1 -0.13894 -0.13225 0.13195 0.13058 -0.11822 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01837 0.11156 -0.00574 -0.05827 2 R2 -0.63650 -0.40655 0.00004 0.00624 3 R3 0.00210 -0.01491 0.00020 0.01506 4 R4 0.00151 -0.00165 -0.00268 0.02019 5 R5 -0.03329 -0.10135 0.00726 0.02148 6 R6 -0.00013 0.00027 0.00395 0.02647 7 R7 0.52473 0.70305 0.00007 0.03925 8 R8 -0.00412 -0.00099 0.00101 0.04837 9 R9 -0.00351 0.00083 -0.00010 0.05249 10 R10 -0.05401 -0.10066 0.00043 0.05713 11 R11 -0.00351 0.00097 -0.00017 0.06166 12 R12 -0.00411 -0.00168 -0.00019 0.06325 13 R13 0.04993 0.11209 -0.00099 0.06474 14 R14 -0.00012 0.00069 -0.00012 0.06689 15 R15 0.00154 -0.00125 0.00084 0.07380 16 R16 0.00209 -0.01561 0.00023 0.07988 17 A1 0.10004 0.08122 0.00152 0.08039 18 A2 0.00368 -0.03982 0.00018 0.08184 19 A3 -0.00517 -0.02048 0.00013 0.08259 20 A4 -0.11449 0.03464 0.00000 0.08654 21 A5 -0.00069 0.07485 0.00024 0.08757 22 A6 0.00517 -0.00822 0.00388 0.10022 23 A7 -0.00546 0.01990 -0.00112 0.10756 24 A8 -0.02707 -0.02233 0.00000 0.15165 25 A9 -0.00082 0.01056 -0.00016 0.15200 26 A10 -0.05314 -0.13225 0.00048 0.15330 27 A11 0.01759 0.02638 -0.00023 0.18959 28 A12 0.03152 0.03928 -0.00062 0.22097 29 A13 -0.08000 -0.02292 0.00007 0.36030 30 A14 0.00724 -0.02687 -0.00015 0.36030 31 A15 0.00744 0.01624 0.00013 0.36030 32 A16 -0.11662 -0.10529 0.00041 0.36037 33 A17 -0.06399 -0.06156 0.00017 0.36055 34 A18 0.03192 -0.01509 0.00006 0.36059 35 A19 0.00836 0.03812 0.00019 0.36065 36 A20 0.04739 0.02630 0.00002 0.36368 37 A21 0.00970 0.01716 0.00017 0.36377 38 A22 0.01292 0.01266 -0.00023 0.36681 39 A23 -0.03332 0.01442 -0.00006 0.39587 40 A24 0.01677 -0.02098 -0.00051 0.41062 41 A25 0.17382 0.08318 0.00071 0.42474 42 A26 -0.04492 0.07004 0.00003 0.47633 43 A27 -0.13261 0.03596 0.000001000.00000 44 A28 0.00818 -0.01725 0.000001000.00000 45 A29 -0.02133 -0.04153 0.000001000.00000 46 A30 0.01210 -0.00939 0.000001000.00000 47 D1 0.01094 -0.08903 0.000001000.00000 48 D2 -0.10372 -0.05960 0.000001000.00000 49 D3 0.08372 -0.16837 0.000001000.00000 50 D4 -0.03094 -0.13894 0.000001000.00000 51 D5 0.07120 0.04557 0.000001000.00000 52 D6 -0.04346 0.07500 0.000001000.00000 53 D7 -0.01443 -0.01047 0.000001000.00000 54 D8 0.00647 -0.00064 0.000001000.00000 55 D9 0.00383 0.00136 0.000001000.00000 56 D10 -0.01916 -0.02167 0.000001000.00000 57 D11 0.00174 -0.01183 0.000001000.00000 58 D12 -0.00091 -0.00983 0.000001000.00000 59 D13 -0.02221 -0.01755 0.000001000.00000 60 D14 -0.00131 -0.00772 0.000001000.00000 61 D15 -0.00395 -0.00572 0.000001000.00000 62 D16 -0.06242 -0.01011 0.000001000.00000 63 D17 -0.19000 -0.11822 0.000001000.00000 64 D18 -0.04819 0.08857 0.000001000.00000 65 D19 0.05701 -0.03366 0.000001000.00000 66 D20 -0.07057 -0.14177 0.000001000.00000 67 D21 0.07124 0.06503 0.000001000.00000 68 D22 -0.04374 -0.00816 0.000001000.00000 69 D23 -0.02310 -0.02005 0.000001000.00000 70 D24 -0.02278 -0.02372 0.000001000.00000 71 D25 -0.01481 0.01859 0.000001000.00000 72 D26 0.00583 0.00669 0.000001000.00000 73 D27 0.00616 0.00303 0.000001000.00000 74 D28 -0.01617 0.00977 0.000001000.00000 75 D29 0.00447 -0.00212 0.000001000.00000 76 D30 0.00479 -0.00579 0.000001000.00000 77 D31 0.16138 0.03357 0.000001000.00000 78 D32 0.15186 0.05019 0.000001000.00000 79 D33 0.01982 -0.09026 0.000001000.00000 80 D34 0.01030 -0.07363 0.000001000.00000 81 D35 0.18248 0.11395 0.000001000.00000 82 D36 0.17296 0.13058 0.000001000.00000 83 D37 0.01369 0.07266 0.000001000.00000 84 D38 -0.04255 -0.05757 0.000001000.00000 85 D39 -0.04183 0.15502 0.000001000.00000 86 D40 0.03233 0.04959 0.000001000.00000 87 D41 -0.02392 -0.08064 0.000001000.00000 88 D42 -0.02319 0.13195 0.000001000.00000 RFO step: Lambda0=5.600415469D-04 Lambda=-3.21049469D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02959725 RMS(Int)= 0.00173266 Iteration 2 RMS(Cart)= 0.00129185 RMS(Int)= 0.00091545 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00091544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59089 -0.00030 0.00000 0.01557 0.01563 2.60652 R2 4.22579 0.00232 0.00000 -0.12881 -0.12877 4.09703 R3 2.02686 0.00018 0.00000 0.00014 0.00014 2.02701 R4 2.02643 0.00030 0.00000 0.00099 0.00099 2.02742 R5 2.61404 0.00034 0.00000 -0.00792 -0.00792 2.60612 R6 2.03348 0.00007 0.00000 0.00028 0.00028 2.03376 R7 4.15938 -0.00602 0.00000 -0.02876 -0.02880 4.13058 R8 2.02717 0.00019 0.00000 0.00088 0.00088 2.02805 R9 2.02860 0.00022 0.00000 0.00086 0.00086 2.02945 R10 2.61536 0.00041 0.00000 -0.00812 -0.00814 2.60722 R11 2.02859 0.00022 0.00000 0.00075 0.00075 2.02934 R12 2.02719 0.00019 0.00000 0.00094 0.00094 2.02813 R13 2.59072 -0.00022 0.00000 0.01515 0.01511 2.60583 R14 2.03353 0.00007 0.00000 0.00034 0.00034 2.03387 R15 2.02693 0.00025 0.00000 0.00079 0.00079 2.02772 R16 2.02675 0.00015 0.00000 0.00007 0.00007 2.02682 A1 1.75922 0.00002 0.00000 0.03537 0.03511 1.79433 A2 2.08645 0.00059 0.00000 0.00096 -0.00395 2.08249 A3 2.10734 -0.00071 0.00000 -0.02383 -0.02508 2.08226 A4 1.68302 0.00292 0.00000 0.09082 0.08998 1.77300 A5 1.58395 -0.00072 0.00000 -0.00753 -0.00697 1.57698 A6 2.03180 -0.00070 0.00000 -0.02036 -0.02231 2.00949 A7 2.14060 -0.00068 0.00000 -0.00651 -0.00660 2.13399 A8 2.04717 0.00039 0.00000 0.00082 0.00083 2.04800 A9 2.04816 0.00013 0.00000 0.00053 0.00047 2.04863 A10 1.76752 0.00178 0.00000 0.01721 0.01714 1.78465 A11 2.09890 -0.00041 0.00000 -0.00644 -0.00649 2.09241 A12 2.08037 -0.00045 0.00000 -0.00193 -0.00244 2.07794 A13 1.75154 0.00002 0.00000 -0.00404 -0.00405 1.74750 A14 1.57717 0.00064 0.00000 0.02249 0.02257 1.59974 A15 2.01741 -0.00023 0.00000 -0.00716 -0.00730 2.01011 A16 1.77759 0.00138 0.00000 0.01347 0.01337 1.79096 A17 1.56908 0.00081 0.00000 0.01806 0.01808 1.58716 A18 1.75246 0.00028 0.00000 0.00355 0.00364 1.75610 A19 2.08047 -0.00036 0.00000 -0.00041 -0.00068 2.07979 A20 2.09878 -0.00053 0.00000 -0.00861 -0.00879 2.08999 A21 2.01579 -0.00021 0.00000 -0.00630 -0.00650 2.00928 A22 2.13792 -0.00066 0.00000 -0.00575 -0.00567 2.13225 A23 2.04838 0.00026 0.00000 0.00141 0.00132 2.04970 A24 2.04850 0.00032 0.00000 0.00055 0.00048 2.04898 A25 1.76354 -0.00002 0.00000 0.03129 0.03102 1.79456 A26 1.58301 -0.00059 0.00000 -0.00360 -0.00307 1.57995 A27 1.67996 0.00286 0.00000 0.08943 0.08885 1.76881 A28 2.10260 -0.00069 0.00000 -0.02206 -0.02329 2.07930 A29 2.09300 0.00045 0.00000 -0.00229 -0.00682 2.08618 A30 2.02962 -0.00059 0.00000 -0.01842 -0.02054 2.00909 D1 -1.19505 0.00187 0.00000 0.04566 0.04577 -1.14928 D2 1.61215 0.00139 0.00000 0.02815 0.02831 1.64046 D3 -3.00732 -0.00184 0.00000 -0.08573 -0.08518 -3.09250 D4 -0.20012 -0.00232 0.00000 -0.10323 -0.10265 -0.30276 D5 0.50510 0.00083 0.00000 0.05232 0.05171 0.55680 D6 -2.97089 0.00034 0.00000 0.03482 0.03424 -2.93665 D7 -0.01543 0.00003 0.00000 -0.00079 -0.00095 -0.01637 D8 2.10114 -0.00082 0.00000 -0.02015 -0.02147 2.07967 D9 -2.14793 -0.00129 0.00000 -0.03307 -0.03508 -2.18301 D10 2.11003 0.00152 0.00000 0.03579 0.03781 2.14784 D11 -2.05659 0.00067 0.00000 0.01644 0.01729 -2.03930 D12 -0.02247 0.00020 0.00000 0.00351 0.00368 -0.01879 D13 -2.13651 0.00092 0.00000 0.02073 0.02185 -2.11466 D14 -0.01994 0.00007 0.00000 0.00138 0.00133 -0.01861 D15 2.01417 -0.00040 0.00000 -0.01154 -0.01228 2.00189 D16 1.21613 -0.00106 0.00000 -0.05527 -0.05510 1.16102 D17 3.12161 0.00002 0.00000 -0.05108 -0.05107 3.07055 D18 -0.47376 -0.00273 0.00000 -0.09131 -0.09118 -0.56494 D19 -1.59089 -0.00062 0.00000 -0.03781 -0.03770 -1.62859 D20 0.31459 0.00046 0.00000 -0.03362 -0.03366 0.28093 D21 3.00240 -0.00229 0.00000 -0.07385 -0.07377 2.92863 D22 -0.01795 0.00010 0.00000 0.00107 0.00111 -0.01683 D23 -2.11021 0.00011 0.00000 -0.00446 -0.00458 -2.11479 D24 2.14954 0.00014 0.00000 -0.00201 -0.00209 2.14746 D25 -2.18160 -0.00009 0.00000 0.00339 0.00352 -2.17808 D26 2.00932 -0.00009 0.00000 -0.00214 -0.00218 2.00714 D27 -0.01411 -0.00006 0.00000 0.00031 0.00032 -0.01379 D28 2.07493 0.00001 0.00000 0.00644 0.00668 2.08161 D29 -0.01734 0.00002 0.00000 0.00091 0.00098 -0.01635 D30 -2.04077 0.00005 0.00000 0.00336 0.00348 -2.03729 D31 -1.18844 0.00072 0.00000 0.04740 0.04734 -1.14110 D32 1.61505 0.00051 0.00000 0.03478 0.03471 1.64976 D33 0.49787 0.00239 0.00000 0.07648 0.07642 0.57429 D34 -2.98183 0.00218 0.00000 0.06385 0.06379 -2.91803 D35 -3.10196 -0.00036 0.00000 0.03737 0.03745 -3.06451 D36 -0.29847 -0.00057 0.00000 0.02475 0.02482 -0.27365 D37 1.19813 -0.00153 0.00000 -0.03853 -0.03858 1.15956 D38 -0.50229 -0.00062 0.00000 -0.04757 -0.04698 -0.54927 D39 3.01169 0.00206 0.00000 0.08840 0.08777 3.09946 D40 -1.60534 -0.00130 0.00000 -0.02606 -0.02610 -1.63144 D41 2.97742 -0.00039 0.00000 -0.03510 -0.03451 2.94291 D42 0.20822 0.00228 0.00000 0.10087 0.10024 0.30846 Item Value Threshold Converged? Maximum Force 0.006023 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.104750 0.001800 NO RMS Displacement 0.029365 0.001200 NO Predicted change in Energy=-1.513442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141826 -2.432960 0.644433 2 6 0 -0.805519 -2.285503 0.336135 3 6 0 -0.364456 -1.395472 -0.620536 4 6 0 -0.856892 0.534661 0.279379 5 6 0 -1.451581 0.169273 1.469487 6 6 0 -2.649503 -0.512348 1.512748 7 1 0 -2.428766 -3.106433 1.428439 8 1 0 -0.089779 -2.623023 1.065551 9 1 0 -0.825848 0.127038 2.344155 10 1 0 -3.374759 -0.343669 0.740133 11 1 0 -3.054626 -0.809648 2.460296 12 1 0 -2.877005 -2.287677 -0.123316 13 1 0 0.688057 -1.264310 -0.784130 14 1 0 -0.987681 -1.192970 -1.471377 15 1 0 -1.477485 0.787478 -0.559767 16 1 0 0.109663 1.001072 0.288212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379314 0.000000 3 C 2.415692 1.379098 0.000000 4 C 3.254396 2.821203 2.185807 0.000000 5 C 2.815807 2.779893 2.828155 1.379681 0.000000 6 C 2.168054 2.815808 3.248422 2.414721 1.378947 7 H 1.072645 2.121788 3.374472 4.129006 3.418600 8 H 2.103416 1.076220 2.103620 3.343276 3.132823 9 H 3.342820 3.138935 3.364567 2.104856 1.076276 10 H 2.427843 3.245755 3.466934 2.706180 2.119830 11 H 2.601098 3.427636 4.131795 3.375440 2.123615 12 H 1.072863 2.121828 2.712224 3.494082 3.256602 13 H 3.378575 2.128051 1.073196 2.598887 3.422280 14 H 2.710401 2.119885 1.073940 2.463120 3.274078 15 H 3.501809 3.270686 2.451080 1.073880 2.121490 16 H 4.121732 3.411954 2.606537 1.073241 2.127154 6 7 8 9 10 6 C 0.000000 7 H 2.604825 0.000000 8 H 3.347703 2.415830 0.000000 9 H 2.103752 3.723335 3.120811 0.000000 10 H 1.073025 3.000256 4.011538 3.048180 0.000000 11 H 1.072548 2.594543 3.744857 2.420397 1.810686 12 H 2.424924 1.810863 3.048687 4.015783 2.184598 13 H 4.120729 4.243050 2.423314 3.743518 4.435925 14 H 3.482800 3.761250 3.047504 4.040656 3.363068 15 H 2.712654 4.474421 4.024785 3.048537 2.562983 16 H 3.376822 4.961385 3.711886 2.421987 3.762148 11 12 13 14 15 11 H 0.000000 12 H 2.981807 0.000000 13 H 4.974002 3.767442 0.000000 14 H 4.458391 2.566163 1.812594 0.000000 15 H 3.762840 3.406717 2.991612 2.234527 0.000000 16 H 4.243746 4.461548 2.572239 3.018963 1.812106 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 -1.088311 1.206370 -0.170918 2 6 0 -1.388434 -0.005324 0.415793 3 6 0 -1.090030 -1.209268 -0.187022 4 6 0 1.095725 -1.206320 -0.172211 5 6 0 1.391430 0.007261 0.413706 6 6 0 1.079676 1.208297 -0.187805 7 1 0 -1.300409 2.113905 0.360082 8 1 0 -1.554614 -0.011994 1.479085 9 1 0 1.566071 0.015823 1.475685 10 1 0 1.081096 1.272032 -1.258934 11 1 0 1.293839 2.126697 0.323112 12 1 0 -1.103350 1.290002 -1.240411 13 1 0 -1.280963 -2.129007 0.331992 14 1 0 -1.113757 -1.276075 -1.258620 15 1 0 1.120665 -1.290593 -1.242488 16 1 0 1.291081 -2.116877 0.361239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5276695 3.6987026 2.3554716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.1801720516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602522459 A.U. after 12 cycles Convg = 0.2624D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001029162 0.002989092 0.001874079 2 6 0.002396937 -0.000029260 -0.001960235 3 6 -0.001001392 0.001074098 0.002432426 4 6 -0.000489060 -0.002542754 0.000293323 5 6 0.002067432 0.002337621 -0.001081481 6 6 0.000412768 -0.003479390 -0.001040652 7 1 -0.001184387 0.000087433 0.000792561 8 1 0.000098232 -0.000267799 -0.000037407 9 1 -0.000039594 0.000159601 0.000109078 10 1 -0.000827515 0.001071200 0.000131951 11 1 -0.000696254 -0.001021542 0.000377791 12 1 -0.000188997 -0.001083065 -0.000986275 13 1 0.000170297 -0.000243629 -0.000424998 14 1 0.000015834 0.000922188 0.000110576 15 1 0.000223184 -0.000346840 -0.000335254 16 1 0.000071677 0.000373045 -0.000255483 ------------------------------------------------------------------- Cartesian Forces: Max 0.003479390 RMS 0.001222301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002213302 RMS 0.000598039 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05814 0.00622 0.01456 0.01884 0.02054 Eigenvalues --- 0.02590 0.03992 0.04905 0.05340 0.05735 Eigenvalues --- 0.06365 0.06439 0.06493 0.06612 0.07356 Eigenvalues --- 0.07852 0.07906 0.08157 0.08256 0.08687 Eigenvalues --- 0.09045 0.10187 0.10896 0.15092 0.15136 Eigenvalues --- 0.15703 0.19121 0.22079 0.36030 0.36030 Eigenvalues --- 0.36030 0.36038 0.36055 0.36059 0.36065 Eigenvalues --- 0.36368 0.36377 0.36686 0.39580 0.41057 Eigenvalues --- 0.42453 0.476411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D20 1 0.69479 -0.42319 -0.16241 0.15007 -0.13923 D4 A10 D42 D36 D17 1 -0.13530 -0.12982 0.12931 0.12848 -0.11812 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01719 0.11508 0.00027 -0.05814 2 R2 -0.63749 -0.42319 0.00021 0.00622 3 R3 0.00220 -0.01400 0.00004 0.01456 4 R4 0.00167 -0.00038 -0.00175 0.01884 5 R5 -0.03140 -0.10307 -0.00048 0.02054 6 R6 -0.00009 0.00045 0.00054 0.02590 7 R7 0.52672 0.69479 -0.00004 0.03992 8 R8 -0.00393 -0.00063 -0.00052 0.04905 9 R9 -0.00334 0.00094 0.00043 0.05340 10 R10 -0.05338 -0.10263 -0.00160 0.05735 11 R11 -0.00334 0.00106 0.00000 0.06365 12 R12 -0.00392 -0.00130 0.00010 0.06439 13 R13 0.05015 0.11579 -0.00073 0.06493 14 R14 -0.00009 0.00078 0.00045 0.06612 15 R15 0.00170 -0.00008 0.00007 0.07356 16 R16 0.00219 -0.01472 0.00009 0.07852 17 A1 0.09953 0.08280 0.00001 0.07906 18 A2 -0.00058 -0.04420 -0.00066 0.08157 19 A3 -0.00633 -0.03004 0.00004 0.08256 20 A4 -0.10946 0.03307 -0.00004 0.08687 21 A5 0.00391 0.07765 -0.00218 0.09045 22 A6 0.00801 -0.02020 -0.00200 0.10187 23 A7 -0.00803 0.01850 -0.00076 0.10896 24 A8 -0.02738 -0.02111 0.00024 0.15092 25 A9 -0.00040 0.01048 0.00036 0.15136 26 A10 -0.05364 -0.12982 0.00045 0.15703 27 A11 0.01757 0.02840 -0.00008 0.19121 28 A12 0.03380 0.04354 -0.00113 0.22079 29 A13 -0.08120 -0.02293 0.00009 0.36030 30 A14 0.01223 -0.03076 -0.00008 0.36030 31 A15 0.00839 0.01754 -0.00012 0.36030 32 A16 -0.11865 -0.10379 0.00083 0.36038 33 A17 -0.06022 -0.06356 0.00025 0.36055 34 A18 0.03329 -0.01593 0.00008 0.36059 35 A19 0.01100 0.04164 0.00032 0.36065 36 A20 0.04874 0.02887 -0.00003 0.36368 37 A21 0.00996 0.01840 -0.00009 0.36377 38 A22 0.01278 0.01061 0.00125 0.36686 39 A23 -0.03592 0.01476 -0.00043 0.39580 40 A24 0.02002 -0.01977 -0.00178 0.41057 41 A25 0.17323 0.08552 0.00237 0.42453 42 A26 -0.04034 0.07240 0.00106 0.47641 43 A27 -0.12612 0.03445 0.000001000.00000 44 A28 0.00794 -0.02690 0.000001000.00000 45 A29 -0.03129 -0.04588 0.000001000.00000 46 A30 0.01765 -0.02100 0.000001000.00000 47 D1 0.01006 -0.08472 0.000001000.00000 48 D2 -0.10587 -0.05761 0.000001000.00000 49 D3 0.07688 -0.16241 0.000001000.00000 50 D4 -0.03905 -0.13530 0.000001000.00000 51 D5 0.07223 0.04772 0.000001000.00000 52 D6 -0.04371 0.07483 0.000001000.00000 53 D7 -0.01449 -0.00947 0.000001000.00000 54 D8 0.00759 -0.00572 0.000001000.00000 55 D9 0.00303 -0.00711 0.000001000.00000 56 D10 -0.02041 -0.01133 0.000001000.00000 57 D11 0.00167 -0.00757 0.000001000.00000 58 D12 -0.00289 -0.00897 0.000001000.00000 59 D13 -0.02288 -0.01065 0.000001000.00000 60 D14 -0.00080 -0.00690 0.000001000.00000 61 D15 -0.00536 -0.00829 0.000001000.00000 62 D16 -0.05987 -0.01312 0.000001000.00000 63 D17 -0.18908 -0.11812 0.000001000.00000 64 D18 -0.05273 0.08737 0.000001000.00000 65 D19 0.06123 -0.03424 0.000001000.00000 66 D20 -0.06798 -0.13923 0.000001000.00000 67 D21 0.06836 0.06626 0.000001000.00000 68 D22 -0.04625 -0.00762 0.000001000.00000 69 D23 -0.02377 -0.01820 0.000001000.00000 70 D24 -0.02457 -0.02156 0.000001000.00000 71 D25 -0.01503 0.01711 0.000001000.00000 72 D26 0.00745 0.00654 0.000001000.00000 73 D27 0.00665 0.00317 0.000001000.00000 74 D28 -0.01654 0.00844 0.000001000.00000 75 D29 0.00593 -0.00213 0.000001000.00000 76 D30 0.00514 -0.00550 0.000001000.00000 77 D31 0.16007 0.03575 0.000001000.00000 78 D32 0.15349 0.04998 0.000001000.00000 79 D33 0.02128 -0.08872 0.000001000.00000 80 D34 0.01469 -0.07449 0.000001000.00000 81 D35 0.17906 0.11425 0.000001000.00000 82 D36 0.17248 0.12848 0.000001000.00000 83 D37 0.01422 0.06917 0.000001000.00000 84 D38 -0.04336 -0.05922 0.000001000.00000 85 D39 -0.03608 0.15007 0.000001000.00000 86 D40 0.03142 0.04840 0.000001000.00000 87 D41 -0.02616 -0.07999 0.000001000.00000 88 D42 -0.01888 0.12931 0.000001000.00000 RFO step: Lambda0=1.269663708D-06 Lambda=-3.93553702D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01057390 RMS(Int)= 0.00009218 Iteration 2 RMS(Cart)= 0.00009363 RMS(Int)= 0.00004123 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60652 0.00202 0.00000 0.00666 0.00665 2.61318 R2 4.09703 -0.00221 0.00000 -0.05217 -0.05217 4.04486 R3 2.02701 0.00084 0.00000 0.00152 0.00152 2.02852 R4 2.02742 0.00069 0.00000 0.00235 0.00235 2.02977 R5 2.60612 -0.00088 0.00000 -0.00197 -0.00196 2.60416 R6 2.03376 0.00012 0.00000 0.00027 0.00027 2.03403 R7 4.13058 -0.00174 0.00000 -0.05093 -0.05093 4.07964 R8 2.02805 0.00020 0.00000 0.00077 0.00077 2.02881 R9 2.02945 0.00008 0.00000 0.00021 0.00021 2.02967 R10 2.60722 -0.00095 0.00000 -0.00274 -0.00275 2.60447 R11 2.02934 0.00005 0.00000 0.00015 0.00015 2.02949 R12 2.02813 0.00022 0.00000 0.00081 0.00081 2.02894 R13 2.60583 0.00213 0.00000 0.00717 0.00717 2.61301 R14 2.03387 0.00006 0.00000 0.00012 0.00012 2.03399 R15 2.02772 0.00063 0.00000 0.00216 0.00216 2.02988 R16 2.02682 0.00088 0.00000 0.00142 0.00142 2.02824 A1 1.79433 0.00018 0.00000 0.00788 0.00787 1.80219 A2 2.08249 0.00063 0.00000 0.00663 0.00650 2.08899 A3 2.08226 -0.00045 0.00000 -0.01013 -0.01024 2.07202 A4 1.77300 -0.00056 0.00000 0.00813 0.00803 1.78103 A5 1.57698 0.00058 0.00000 0.00917 0.00924 1.58622 A6 2.00949 -0.00032 0.00000 -0.00960 -0.00971 1.99978 A7 2.13399 -0.00071 0.00000 -0.00535 -0.00536 2.12863 A8 2.04800 0.00048 0.00000 0.00216 0.00214 2.05013 A9 2.04863 0.00016 0.00000 0.00066 0.00066 2.04929 A10 1.78465 0.00047 0.00000 0.01112 0.01115 1.79580 A11 2.09241 -0.00008 0.00000 -0.00086 -0.00092 2.09148 A12 2.07794 0.00026 0.00000 0.00190 0.00192 2.07986 A13 1.74750 0.00013 0.00000 0.00366 0.00364 1.75114 A14 1.59974 -0.00079 0.00000 -0.00928 -0.00931 1.59043 A15 2.01011 -0.00012 0.00000 -0.00409 -0.00409 2.00602 A16 1.79096 0.00021 0.00000 0.00696 0.00696 1.79792 A17 1.58716 -0.00038 0.00000 -0.00339 -0.00340 1.58376 A18 1.75610 0.00000 0.00000 0.00161 0.00160 1.75770 A19 2.07979 0.00021 0.00000 0.00084 0.00084 2.08063 A20 2.08999 0.00000 0.00000 0.00029 0.00027 2.09026 A21 2.00928 -0.00014 0.00000 -0.00393 -0.00393 2.00535 A22 2.13225 -0.00061 0.00000 -0.00465 -0.00464 2.12761 A23 2.04970 0.00014 0.00000 0.00014 0.00012 2.04982 A24 2.04898 0.00040 0.00000 0.00175 0.00173 2.05071 A25 1.79456 0.00017 0.00000 0.00911 0.00909 1.80365 A26 1.57995 0.00060 0.00000 0.00766 0.00772 1.58766 A27 1.76881 -0.00058 0.00000 0.00884 0.00877 1.77758 A28 2.07930 -0.00050 0.00000 -0.00901 -0.00911 2.07020 A29 2.08618 0.00065 0.00000 0.00455 0.00438 2.09055 A30 2.00909 -0.00028 0.00000 -0.00873 -0.00884 2.00024 D1 -1.14928 0.00029 0.00000 0.01421 0.01422 -1.13505 D2 1.64046 0.00008 0.00000 0.00622 0.00624 1.64670 D3 -3.09250 0.00057 0.00000 -0.00437 -0.00439 -3.09689 D4 -0.30276 0.00035 0.00000 -0.01236 -0.01237 -0.31513 D5 0.55680 0.00096 0.00000 0.02670 0.02664 0.58344 D6 -2.93665 0.00074 0.00000 0.01872 0.01866 -2.91799 D7 -0.01637 0.00011 0.00000 0.00644 0.00643 -0.00995 D8 2.07967 -0.00022 0.00000 0.00046 0.00046 2.08013 D9 -2.18301 -0.00044 0.00000 -0.00581 -0.00583 -2.18884 D10 2.14784 0.00064 0.00000 0.02025 0.02025 2.16810 D11 -2.03930 0.00031 0.00000 0.01428 0.01429 -2.02501 D12 -0.01879 0.00009 0.00000 0.00800 0.00800 -0.01080 D13 -2.11466 0.00039 0.00000 0.01338 0.01337 -2.10129 D14 -0.01861 0.00006 0.00000 0.00740 0.00740 -0.01121 D15 2.00189 -0.00016 0.00000 0.00113 0.00111 2.00300 D16 1.16102 -0.00024 0.00000 -0.01922 -0.01924 1.14179 D17 3.07055 0.00022 0.00000 -0.00747 -0.00746 3.06309 D18 -0.56494 0.00033 0.00000 -0.01544 -0.01546 -0.58039 D19 -1.62859 -0.00008 0.00000 -0.01152 -0.01154 -1.64013 D20 0.28093 0.00037 0.00000 0.00024 0.00023 0.28117 D21 2.92863 0.00049 0.00000 -0.00774 -0.00776 2.92087 D22 -0.01683 0.00008 0.00000 0.00671 0.00673 -0.01010 D23 -2.11479 -0.00007 0.00000 0.00572 0.00575 -2.10905 D24 2.14746 0.00015 0.00000 0.01030 0.01033 2.15779 D25 -2.17808 -0.00006 0.00000 0.00225 0.00222 -2.17587 D26 2.00714 -0.00020 0.00000 0.00125 0.00123 2.00837 D27 -0.01379 0.00002 0.00000 0.00583 0.00582 -0.00798 D28 2.08161 0.00021 0.00000 0.00797 0.00796 2.08956 D29 -0.01635 0.00007 0.00000 0.00698 0.00697 -0.00938 D30 -2.03729 0.00029 0.00000 0.01156 0.01156 -2.02573 D31 -1.14110 0.00006 0.00000 0.01155 0.01156 -1.12954 D32 1.64976 -0.00008 0.00000 0.00301 0.00302 1.65278 D33 0.57429 -0.00020 0.00000 0.01194 0.01194 0.58623 D34 -2.91803 -0.00034 0.00000 0.00340 0.00340 -2.91463 D35 -3.06451 -0.00009 0.00000 0.00461 0.00461 -3.05990 D36 -0.27365 -0.00022 0.00000 -0.00393 -0.00393 -0.27758 D37 1.15956 -0.00016 0.00000 -0.01713 -0.01717 1.14239 D38 -0.54927 -0.00082 0.00000 -0.02886 -0.02882 -0.57809 D39 3.09946 -0.00046 0.00000 0.00226 0.00225 3.10171 D40 -1.63144 0.00002 0.00000 -0.00829 -0.00832 -1.63976 D41 2.94291 -0.00064 0.00000 -0.02001 -0.01997 2.92295 D42 0.30846 -0.00028 0.00000 0.01111 0.01110 0.31956 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.037255 0.001800 NO RMS Displacement 0.010570 0.001200 NO Predicted change in Energy=-1.979803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.144706 -2.421303 0.651049 2 6 0 -0.804889 -2.284520 0.337342 3 6 0 -0.365559 -1.384947 -0.609658 4 6 0 -0.856862 0.522700 0.273608 5 6 0 -1.448744 0.168950 1.466941 6 6 0 -2.643136 -0.526275 1.512420 7 1 0 -2.442810 -3.104035 1.423901 8 1 0 -0.087679 -2.632775 1.060447 9 1 0 -0.822139 0.138052 2.341536 10 1 0 -3.371745 -0.347963 0.743543 11 1 0 -3.055268 -0.816488 2.459991 12 1 0 -2.873607 -2.279009 -0.124945 13 1 0 0.687242 -1.255117 -0.775117 14 1 0 -0.986907 -1.175014 -1.460213 15 1 0 -1.478302 0.767763 -0.567309 16 1 0 0.107103 0.995493 0.276309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382835 0.000000 3 C 2.414287 1.378060 0.000000 4 C 3.235453 2.808424 2.158855 0.000000 5 C 2.803472 2.776700 2.810721 1.378226 0.000000 6 C 2.140449 2.802033 3.229225 2.413665 1.382744 7 H 1.073447 2.129554 3.377217 4.122088 3.420885 8 H 2.108006 1.076361 2.103221 3.341823 3.141242 9 H 3.340244 3.144193 3.352244 2.103684 1.076339 10 H 2.411000 3.240988 3.455958 2.702505 2.118593 11 H 2.583955 3.424174 4.120732 3.377379 2.130296 12 H 1.074109 2.119748 2.706399 3.475007 3.249128 13 H 3.378442 2.126897 1.073602 2.577734 3.408405 14 H 2.711302 2.120221 1.074053 2.430078 3.253884 15 H 3.478309 3.253969 2.423665 1.073958 2.120759 16 H 4.109205 3.404988 2.583572 1.073671 2.126367 6 7 8 9 10 6 C 0.000000 7 H 2.587047 0.000000 8 H 3.342452 2.429162 0.000000 9 H 2.108268 3.738952 3.139762 0.000000 10 H 1.074169 2.986928 4.013214 3.047997 0.000000 11 H 1.073298 2.584852 3.750228 2.431470 1.807171 12 H 2.409596 1.806980 3.048229 4.016744 2.175166 13 H 4.105540 4.248694 2.422341 3.732650 4.427712 14 H 3.464174 3.762830 3.047525 4.025492 3.350822 15 H 2.712313 4.459373 4.018343 3.047698 2.558965 16 H 3.377509 4.962374 3.717142 2.421540 3.758400 11 12 13 14 15 11 H 0.000000 12 H 2.975543 0.000000 13 H 4.966357 3.761744 0.000000 14 H 4.446871 2.561519 1.810676 0.000000 15 H 3.763139 3.380144 2.970658 2.193885 0.000000 16 H 4.248804 4.446121 2.550942 2.987218 1.810266 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 -1.081268 1.200673 -0.171875 2 6 0 -1.387500 -0.013654 0.414523 3 6 0 -1.069120 -1.213554 -0.183746 4 6 0 1.089663 -1.198328 -0.174934 5 6 0 1.389086 0.011481 0.413468 6 6 0 1.059109 1.215135 -0.181774 7 1 0 -1.309069 2.113329 0.345286 8 1 0 -1.566887 -0.021218 1.475803 9 1 0 1.572661 0.015394 1.474029 10 1 0 1.071835 1.279363 -1.253945 11 1 0 1.275586 2.136857 0.323730 12 1 0 -1.103303 1.276682 -1.243065 13 1 0 -1.257305 -2.135035 0.334019 14 1 0 -1.085329 -1.284745 -1.255315 15 1 0 1.108528 -1.279326 -1.245666 16 1 0 1.293473 -2.111821 0.351146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5327182 3.7461154 2.3742455 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.7031721452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602761394 A.U. after 11 cycles Convg = 0.8675D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001644488 0.002967916 0.000356241 2 6 0.001716635 -0.000956681 -0.001128553 3 6 0.000115844 -0.001147540 0.000395537 4 6 -0.000589067 0.000498007 0.000848219 5 6 0.000910847 0.001865563 0.000222440 6 6 -0.000225376 -0.002536519 -0.002074444 7 1 0.000008033 0.000401291 0.000836531 8 1 -0.000111428 0.000011709 0.000141449 9 1 -0.000076882 -0.000169697 0.000075589 10 1 -0.000440557 0.000828289 0.000446888 11 1 0.000322366 -0.000780866 0.000393944 12 1 0.000109122 -0.000933192 -0.000459940 13 1 0.000060507 -0.000397940 -0.000306631 14 1 -0.000014679 0.000131464 0.000176696 15 1 -0.000042252 -0.000077016 0.000089393 16 1 -0.000098625 0.000295214 -0.000013358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967916 RMS 0.000902757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001834795 RMS 0.000440831 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06545 0.00559 0.01437 0.01759 0.02053 Eigenvalues --- 0.02621 0.04046 0.05209 0.05304 0.05880 Eigenvalues --- 0.06337 0.06459 0.06535 0.06652 0.07340 Eigenvalues --- 0.07839 0.07904 0.08227 0.08298 0.08707 Eigenvalues --- 0.08953 0.10121 0.10953 0.15047 0.15089 Eigenvalues --- 0.15839 0.19173 0.22029 0.36028 0.36030 Eigenvalues --- 0.36030 0.36035 0.36055 0.36059 0.36064 Eigenvalues --- 0.36368 0.36376 0.36662 0.39538 0.41000 Eigenvalues --- 0.42386 0.476321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D42 1 0.58404 -0.52539 -0.16360 -0.16250 0.15168 D39 D17 D38 D20 R13 1 0.14610 -0.13257 -0.12998 -0.12777 0.12465 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03395 0.12402 0.00258 -0.06545 2 R2 -0.57698 -0.52539 0.00032 0.00559 3 R3 0.00229 -0.01185 -0.00009 0.01437 4 R4 0.00185 0.00241 -0.00073 0.01759 5 R5 -0.00570 -0.10311 0.00010 0.02053 6 R6 -0.00005 0.00061 0.00017 0.02621 7 R7 0.49485 0.58404 0.00011 0.04046 8 R8 -0.00338 0.00057 -0.00118 0.05209 9 R9 -0.00288 0.00037 0.00087 0.05304 10 R10 -0.06888 -0.10341 0.00072 0.05880 11 R11 -0.00289 0.00074 0.00000 0.06337 12 R12 -0.00338 -0.00022 0.00000 0.06459 13 R13 0.02878 0.12465 0.00036 0.06535 14 R14 -0.00005 0.00094 0.00038 0.06652 15 R15 0.00186 0.00242 0.00008 0.07340 16 R16 0.00228 -0.01237 0.00014 0.07839 17 A1 0.15013 0.10504 -0.00042 0.07904 18 A2 -0.00445 -0.03967 0.00033 0.08227 19 A3 -0.02182 -0.05125 0.00023 0.08298 20 A4 -0.02918 0.04995 0.00010 0.08707 21 A5 -0.11991 0.09640 -0.00074 0.08953 22 A6 0.01948 -0.04021 -0.00147 0.10121 23 A7 0.01803 0.00426 -0.00023 0.10953 24 A8 0.02087 -0.01744 0.00006 0.15047 25 A9 -0.06637 0.01276 -0.00001 0.15089 26 A10 0.01447 -0.10058 0.00036 0.15839 27 A11 0.00978 0.02478 -0.00021 0.19173 28 A12 0.01846 0.03996 -0.00130 0.22029 29 A13 0.00792 -0.00699 -0.00019 0.36028 30 A14 -0.11869 -0.03733 0.00000 0.36030 31 A15 0.01603 0.00656 -0.00007 0.36030 32 A16 -0.10854 -0.08314 0.00007 0.36035 33 A17 -0.05758 -0.05659 0.00006 0.36055 34 A18 0.03550 -0.00645 0.00005 0.36059 35 A19 0.01645 0.03677 0.00003 0.36064 36 A20 0.03806 0.02662 -0.00005 0.36368 37 A21 0.00919 0.00810 -0.00011 0.36376 38 A22 0.02903 -0.00210 0.00066 0.36662 39 A23 -0.04415 0.01614 -0.00008 0.39538 40 A24 0.01410 -0.01682 -0.00078 0.41000 41 A25 0.16495 0.10715 0.00074 0.42386 42 A26 -0.03615 0.08863 0.00036 0.47632 43 A27 -0.12552 0.05467 0.000001000.00000 44 A28 0.01611 -0.04504 0.000001000.00000 45 A29 -0.03979 -0.04564 0.000001000.00000 46 A30 0.02026 -0.03966 0.000001000.00000 47 D1 0.17691 -0.04556 0.000001000.00000 48 D2 0.07699 -0.04446 0.000001000.00000 49 D3 0.10842 -0.16360 0.000001000.00000 50 D4 0.00850 -0.16250 0.000001000.00000 51 D5 0.11635 0.11408 0.000001000.00000 52 D6 0.01644 0.11517 0.000001000.00000 53 D7 -0.05882 0.00692 0.000001000.00000 54 D8 -0.02674 0.00178 0.000001000.00000 55 D9 -0.02943 -0.01125 0.000001000.00000 56 D10 -0.01287 0.02907 0.000001000.00000 57 D11 0.01922 0.02393 0.000001000.00000 58 D12 0.01652 0.01090 0.000001000.00000 59 D13 -0.02547 0.01707 0.000001000.00000 60 D14 0.00661 0.01193 0.000001000.00000 61 D15 0.00392 -0.00110 0.000001000.00000 62 D16 -0.21610 -0.06532 0.000001000.00000 63 D17 -0.19182 -0.13257 0.000001000.00000 64 D18 -0.08960 0.02668 0.000001000.00000 65 D19 -0.13326 -0.06052 0.000001000.00000 66 D20 -0.10898 -0.12777 0.000001000.00000 67 D21 -0.00676 0.03148 0.000001000.00000 68 D22 -0.00492 0.00932 0.000001000.00000 69 D23 0.01012 -0.00080 0.000001000.00000 70 D24 0.00942 0.00380 0.000001000.00000 71 D25 -0.02419 0.02276 0.000001000.00000 72 D26 -0.00915 0.01265 0.000001000.00000 73 D27 -0.00985 0.01724 0.000001000.00000 74 D28 -0.01633 0.02472 0.000001000.00000 75 D29 -0.00129 0.01460 0.000001000.00000 76 D30 -0.00199 0.01920 0.000001000.00000 77 D31 0.14410 0.06516 0.000001000.00000 78 D32 0.14307 0.05314 0.000001000.00000 79 D33 0.01587 -0.04028 0.000001000.00000 80 D34 0.01485 -0.05230 0.000001000.00000 81 D35 0.15819 0.11888 0.000001000.00000 82 D36 0.15717 0.10686 0.000001000.00000 83 D37 0.02240 0.02337 0.000001000.00000 84 D38 -0.03690 -0.12998 0.000001000.00000 85 D39 -0.03629 0.14610 0.000001000.00000 86 D40 0.03481 0.02895 0.000001000.00000 87 D41 -0.02449 -0.12440 0.000001000.00000 88 D42 -0.02388 0.15168 0.000001000.00000 RFO step: Lambda0=1.016241510D-04 Lambda=-1.49992060D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00779282 RMS(Int)= 0.00005949 Iteration 2 RMS(Cart)= 0.00005738 RMS(Int)= 0.00002828 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61318 0.00107 0.00000 -0.00254 -0.00254 2.61064 R2 4.04486 -0.00183 0.00000 0.01082 0.01082 4.05568 R3 2.02852 0.00034 0.00000 0.00114 0.00114 2.02966 R4 2.02977 0.00013 0.00000 0.00051 0.00051 2.03028 R5 2.60416 -0.00067 0.00000 0.00409 0.00409 2.60825 R6 2.03403 0.00002 0.00000 0.00002 0.00002 2.03404 R7 4.07964 0.00182 0.00000 -0.03011 -0.03011 4.04954 R8 2.02881 0.00006 0.00000 0.00025 0.00025 2.02907 R9 2.02967 -0.00011 0.00000 -0.00042 -0.00042 2.02925 R10 2.60447 -0.00050 0.00000 0.00380 0.00380 2.60827 R11 2.02949 -0.00006 0.00000 -0.00025 -0.00025 2.02923 R12 2.02894 0.00004 0.00000 0.00018 0.00018 2.02912 R13 2.61301 0.00100 0.00000 -0.00297 -0.00297 2.61003 R14 2.03399 0.00002 0.00000 0.00004 0.00004 2.03402 R15 2.02988 0.00012 0.00000 0.00044 0.00044 2.03033 R16 2.02824 0.00044 0.00000 0.00134 0.00134 2.02957 A1 1.80219 0.00059 0.00000 0.00132 0.00132 1.80352 A2 2.08899 -0.00011 0.00000 0.00055 0.00053 2.08952 A3 2.07202 -0.00012 0.00000 0.00094 0.00091 2.07293 A4 1.78103 -0.00081 0.00000 -0.01289 -0.01289 1.76814 A5 1.58622 0.00056 0.00000 0.00767 0.00766 1.59388 A6 1.99978 0.00007 0.00000 0.00075 0.00078 2.00056 A7 2.12863 -0.00069 0.00000 -0.00438 -0.00443 2.12420 A8 2.05013 0.00024 0.00000 0.00052 0.00051 2.05065 A9 2.04929 0.00034 0.00000 0.00031 0.00030 2.04959 A10 1.79580 -0.00012 0.00000 0.00981 0.00979 1.80560 A11 2.09148 -0.00003 0.00000 -0.00132 -0.00146 2.09003 A12 2.07986 -0.00002 0.00000 -0.00534 -0.00541 2.07445 A13 1.75114 0.00040 0.00000 0.01031 0.01029 1.76142 A14 1.59043 -0.00014 0.00000 0.00134 0.00138 1.59181 A15 2.00602 -0.00002 0.00000 -0.00404 -0.00411 2.00191 A16 1.79792 -0.00009 0.00000 0.00665 0.00664 1.80456 A17 1.58376 0.00007 0.00000 0.00756 0.00759 1.59135 A18 1.75770 0.00015 0.00000 0.00609 0.00609 1.76379 A19 2.08063 -0.00006 0.00000 -0.00493 -0.00500 2.07563 A20 2.09026 0.00002 0.00000 -0.00139 -0.00147 2.08879 A21 2.00535 -0.00001 0.00000 -0.00367 -0.00375 2.00160 A22 2.12761 -0.00063 0.00000 -0.00393 -0.00392 2.12369 A23 2.04982 0.00033 0.00000 0.00023 0.00021 2.05003 A24 2.05071 0.00020 0.00000 0.00070 0.00068 2.05139 A25 1.80365 0.00035 0.00000 0.00020 0.00019 1.80384 A26 1.58766 0.00060 0.00000 0.00606 0.00605 1.59371 A27 1.77758 -0.00066 0.00000 -0.01077 -0.01077 1.76680 A28 2.07020 -0.00011 0.00000 0.00214 0.00214 2.07234 A29 2.09055 -0.00006 0.00000 -0.00040 -0.00043 2.09012 A30 2.00024 0.00003 0.00000 0.00087 0.00089 2.00113 D1 -1.13505 -0.00014 0.00000 0.00630 0.00630 -1.12875 D2 1.64670 -0.00040 0.00000 -0.00477 -0.00477 1.64193 D3 -3.09689 0.00051 0.00000 0.02121 0.02121 -3.07568 D4 -0.31513 0.00025 0.00000 0.01014 0.01014 -0.30499 D5 0.58344 0.00083 0.00000 0.01646 0.01646 0.59990 D6 -2.91799 0.00056 0.00000 0.00539 0.00539 -2.91260 D7 -0.00995 0.00004 0.00000 0.00918 0.00916 -0.00078 D8 2.08013 0.00016 0.00000 0.01315 0.01314 2.09327 D9 -2.18884 0.00025 0.00000 0.01422 0.01420 -2.17465 D10 2.16810 -0.00018 0.00000 0.00473 0.00475 2.17285 D11 -2.02501 -0.00007 0.00000 0.00870 0.00873 -2.01629 D12 -0.01080 0.00002 0.00000 0.00978 0.00978 -0.00102 D13 -2.10129 -0.00007 0.00000 0.00585 0.00583 -2.09546 D14 -0.01121 0.00004 0.00000 0.00982 0.00981 -0.00140 D15 2.00300 0.00013 0.00000 0.01090 0.01087 2.01387 D16 1.14179 -0.00027 0.00000 -0.01196 -0.01196 1.12983 D17 3.06309 0.00013 0.00000 0.00702 0.00700 3.07009 D18 -0.58039 -0.00003 0.00000 -0.01775 -0.01771 -0.59811 D19 -1.64013 0.00001 0.00000 -0.00093 -0.00094 -1.64107 D20 0.28117 0.00041 0.00000 0.01805 0.01802 0.29919 D21 2.92087 0.00026 0.00000 -0.00672 -0.00669 2.91418 D22 -0.01010 0.00003 0.00000 0.01052 0.01056 0.00046 D23 -2.10905 0.00009 0.00000 0.01256 0.01258 -2.09646 D24 2.15779 0.00008 0.00000 0.01404 0.01408 2.17187 D25 -2.17587 -0.00004 0.00000 0.00416 0.00414 -2.17172 D26 2.00837 0.00002 0.00000 0.00620 0.00617 2.01454 D27 -0.00798 0.00000 0.00000 0.00769 0.00766 -0.00031 D28 2.08956 -0.00004 0.00000 0.00688 0.00689 2.09645 D29 -0.00938 0.00002 0.00000 0.00892 0.00892 -0.00046 D30 -2.02573 0.00001 0.00000 0.01041 0.01041 -2.01532 D31 -1.12954 0.00007 0.00000 -0.00163 -0.00162 -1.13116 D32 1.65278 -0.00020 0.00000 -0.01085 -0.01084 1.64194 D33 0.58623 0.00007 0.00000 0.00979 0.00976 0.59599 D34 -2.91463 -0.00019 0.00000 0.00057 0.00054 -2.91409 D35 -3.05990 -0.00006 0.00000 -0.01318 -0.01316 -3.07306 D36 -0.27758 -0.00033 0.00000 -0.02240 -0.02238 -0.29996 D37 1.14239 0.00011 0.00000 -0.01155 -0.01156 1.13082 D38 -0.57809 -0.00077 0.00000 -0.01953 -0.01954 -0.59763 D39 3.10171 -0.00050 0.00000 -0.02510 -0.02511 3.07660 D40 -1.63976 0.00035 0.00000 -0.00224 -0.00224 -1.64200 D41 2.92295 -0.00053 0.00000 -0.01022 -0.01022 2.91273 D42 0.31956 -0.00026 0.00000 -0.01578 -0.01579 0.30377 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.021164 0.001800 NO RMS Displacement 0.007787 0.001200 NO Predicted change in Energy=-2.431066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145296 -2.420647 0.644137 2 6 0 -0.804928 -2.289021 0.336554 3 6 0 -0.361935 -1.378865 -0.601742 4 6 0 -0.858246 0.515591 0.268217 5 6 0 -1.449241 0.171820 1.467214 6 6 0 -2.641933 -0.523041 1.515059 7 1 0 -2.449243 -3.095554 1.422402 8 1 0 -0.091759 -2.639814 1.062435 9 1 0 -0.819877 0.140730 2.339843 10 1 0 -3.378000 -0.338733 0.754417 11 1 0 -3.044069 -0.826980 2.463422 12 1 0 -2.870955 -2.280709 -0.135689 13 1 0 0.691560 -1.256157 -0.769076 14 1 0 -0.978942 -1.173605 -1.456309 15 1 0 -1.485202 0.760520 -0.568463 16 1 0 0.100058 0.999975 0.267424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381491 0.000000 3 C 2.412032 1.380227 0.000000 4 C 3.227895 2.805951 2.142923 0.000000 5 C 2.807638 2.783751 2.804895 1.380234 0.000000 6 C 2.146174 2.807516 3.226712 2.411412 1.381171 7 H 1.074048 2.129162 3.376542 4.111421 3.417272 8 H 2.107136 1.076369 2.105344 3.342883 3.148315 9 H 3.345565 3.149140 3.342424 2.105618 1.076358 10 H 2.422000 3.255599 3.466653 2.704703 2.118691 11 H 2.580187 3.416853 4.110188 3.376277 2.129204 12 H 1.074380 2.119327 2.706605 3.468924 3.256604 13 H 3.376530 2.128075 1.073736 2.572347 3.409273 14 H 2.706911 2.118676 1.073832 2.417012 3.252436 15 H 3.467844 3.252926 2.416568 1.073824 2.119397 16 H 4.109036 3.411931 2.574445 1.073766 2.127361 6 7 8 9 10 6 C 0.000000 7 H 2.581384 0.000000 8 H 3.344994 2.427963 0.000000 9 H 2.107308 3.737655 3.145369 0.000000 10 H 1.074402 2.984771 4.023584 3.047532 0.000000 11 H 1.074005 2.565925 3.737013 2.428737 1.808478 12 H 2.422151 1.808165 3.047686 4.024742 2.195599 13 H 4.106933 4.248600 2.425393 3.728420 4.441172 14 H 3.466670 3.760671 3.046463 4.020392 3.367462 15 H 2.706772 4.445472 4.020421 3.047137 2.557548 16 H 3.375601 4.960471 3.730536 2.424769 3.758482 11 12 13 14 15 11 H 0.000000 12 H 2.983064 0.000000 13 H 4.958645 3.760638 0.000000 14 H 4.444006 2.559186 1.808225 0.000000 15 H 3.760658 3.369967 2.974142 2.187558 0.000000 16 H 4.248024 4.444357 2.552320 2.976566 1.808064 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 -1.077072 1.203203 -0.177560 2 6 0 -1.392159 -0.005014 0.413583 3 6 0 -1.067297 -1.208809 -0.178334 4 6 0 1.075615 -1.202051 -0.178493 5 6 0 1.391577 0.003800 0.414076 6 6 0 1.069093 1.209352 -0.177769 7 1 0 -1.290235 2.120401 0.339052 8 1 0 -1.572683 -0.006926 1.474704 9 1 0 1.572671 0.003031 1.475091 10 1 0 1.093403 1.281518 -1.249469 11 1 0 1.275677 2.128485 0.337987 12 1 0 -1.102190 1.276728 -1.249127 13 1 0 -1.267807 -2.128139 0.338906 14 1 0 -1.089711 -1.282427 -1.249405 15 1 0 1.097838 -1.276026 -1.249536 16 1 0 1.284498 -2.119530 0.338782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387256 3.7469671 2.3760883 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.7506977043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602789924 A.U. after 11 cycles Convg = 0.4331D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298333 0.000187219 -0.000225317 2 6 -0.000083653 -0.000334268 0.001007084 3 6 0.000232955 0.000809403 -0.000545367 4 6 0.000572059 0.000023328 -0.000735058 5 6 -0.000104093 -0.000288201 0.000793859 6 6 -0.000413271 -0.000348694 -0.000318911 7 1 0.000135355 0.000266625 0.000144223 8 1 -0.000080575 -0.000011311 0.000105447 9 1 -0.000048762 -0.000121230 0.000031723 10 1 0.000001869 -0.000200556 0.000058873 11 1 0.000223853 -0.000140370 -0.000044507 12 1 -0.000043471 0.000131206 0.000135698 13 1 0.000127222 -0.000190236 -0.000026762 14 1 -0.000101775 0.000001219 -0.000284711 15 1 -0.000231653 0.000174169 -0.000111040 16 1 0.000112271 0.000041696 0.000014764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007084 RMS 0.000318045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000999716 RMS 0.000206710 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06021 0.00464 0.01436 0.01696 0.02063 Eigenvalues --- 0.02594 0.04093 0.04616 0.05280 0.05863 Eigenvalues --- 0.06322 0.06470 0.06576 0.06663 0.07337 Eigenvalues --- 0.07846 0.07881 0.08254 0.08304 0.08691 Eigenvalues --- 0.08815 0.09850 0.11024 0.14989 0.15044 Eigenvalues --- 0.15892 0.19184 0.22034 0.36029 0.36030 Eigenvalues --- 0.36033 0.36038 0.36055 0.36059 0.36064 Eigenvalues --- 0.36368 0.36376 0.36649 0.39551 0.41025 Eigenvalues --- 0.42414 0.476361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D39 1 0.61460 -0.49012 -0.16351 -0.15245 0.14556 D42 D20 D17 R1 R13 1 0.14158 -0.13609 -0.13064 0.12149 0.12096 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03694 0.12149 -0.00003 -0.06021 2 R2 -0.53047 -0.49012 0.00017 0.00464 3 R3 0.00227 -0.01196 -0.00005 0.01436 4 R4 0.00182 0.00216 -0.00013 0.01696 5 R5 -0.04209 -0.11046 0.00000 0.02063 6 R6 -0.00005 0.00044 0.00012 0.02594 7 R7 0.45165 0.61460 0.00011 0.04093 8 R8 -0.00325 -0.00076 0.00008 0.04616 9 R9 -0.00280 -0.00182 0.00006 0.05280 10 R10 -0.04064 -0.11088 -0.00004 0.05863 11 R11 -0.00280 -0.00138 -0.00014 0.06322 12 R12 -0.00324 -0.00162 -0.00008 0.06470 13 R13 0.03475 0.12096 -0.00008 0.06576 14 R14 -0.00005 0.00090 0.00014 0.06663 15 R15 0.00182 0.00249 0.00026 0.07337 16 R16 0.00227 -0.01287 0.00010 0.07846 17 A1 0.16489 0.09542 0.00019 0.07881 18 A2 -0.02514 -0.03478 0.00001 0.08254 19 A3 -0.00287 -0.04954 0.00007 0.08304 20 A4 -0.04698 0.04411 -0.00006 0.08691 21 A5 -0.11057 0.09699 0.00013 0.08815 22 A6 0.01943 -0.03780 -0.00090 0.09850 23 A7 0.03096 0.00865 -0.00006 0.11024 24 A8 0.00843 -0.01673 -0.00009 0.14989 25 A9 -0.06696 0.01103 0.00021 0.15044 26 A10 0.00282 -0.10690 0.00016 0.15892 27 A11 0.01696 0.03274 -0.00021 0.19184 28 A12 0.01278 0.04459 0.00029 0.22034 29 A13 0.02572 -0.01632 0.00003 0.36029 30 A14 -0.12473 -0.05178 0.00001 0.36030 31 A15 0.01609 0.01244 0.00007 0.36033 32 A16 -0.02696 -0.08867 0.00036 0.36038 33 A17 -0.11737 -0.07341 0.00019 0.36055 34 A18 0.03884 -0.01207 0.00006 0.36059 35 A19 0.01686 0.04309 -0.00002 0.36064 36 A20 0.01813 0.03237 0.00002 0.36368 37 A21 0.01656 0.01315 0.00000 0.36376 38 A22 0.03614 -0.00028 -0.00005 0.36649 39 A23 -0.06833 0.01535 0.00026 0.39551 40 A24 0.00480 -0.01478 -0.00059 0.41025 41 A25 0.18359 0.10193 -0.00061 0.42414 42 A26 -0.10985 0.08775 0.00122 0.47636 43 A27 -0.06820 0.04623 0.000001000.00000 44 A28 -0.00776 -0.04493 0.000001000.00000 45 A29 -0.02436 -0.03998 0.000001000.00000 46 A30 0.02415 -0.03665 0.000001000.00000 47 D1 0.14771 -0.05769 0.000001000.00000 48 D2 0.04974 -0.04662 0.000001000.00000 49 D3 0.10175 -0.16351 0.000001000.00000 50 D4 0.00379 -0.15245 0.000001000.00000 51 D5 0.11344 0.09785 0.000001000.00000 52 D6 0.01547 0.10892 0.000001000.00000 53 D7 0.00308 0.00616 0.000001000.00000 54 D8 -0.00655 0.00126 0.000001000.00000 55 D9 -0.01530 -0.01056 0.000001000.00000 56 D10 0.02224 0.02521 0.000001000.00000 57 D11 0.01261 0.02032 0.000001000.00000 58 D12 0.00386 0.00849 0.000001000.00000 59 D13 0.01083 0.01426 0.000001000.00000 60 D14 0.00120 0.00937 0.000001000.00000 61 D15 -0.00755 -0.00246 0.000001000.00000 62 D16 -0.23497 -0.05052 0.000001000.00000 63 D17 -0.19280 -0.13064 0.000001000.00000 64 D18 -0.09263 0.06001 0.000001000.00000 65 D19 -0.15228 -0.05597 0.000001000.00000 66 D20 -0.11011 -0.13609 0.000001000.00000 67 D21 -0.00994 0.05456 0.000001000.00000 68 D22 0.00151 0.00776 0.000001000.00000 69 D23 0.02205 -0.00163 0.000001000.00000 70 D24 0.02712 0.00289 0.000001000.00000 71 D25 -0.02919 0.02112 0.000001000.00000 72 D26 -0.00864 0.01173 0.000001000.00000 73 D27 -0.00357 0.01625 0.000001000.00000 74 D28 -0.02074 0.02182 0.000001000.00000 75 D29 -0.00019 0.01244 0.000001000.00000 76 D30 0.00488 0.01696 0.000001000.00000 77 D31 0.23596 0.05511 0.000001000.00000 78 D32 0.15249 0.05303 0.000001000.00000 79 D33 0.08587 -0.07094 0.000001000.00000 80 D34 0.00240 -0.07302 0.000001000.00000 81 D35 0.19790 0.11715 0.000001000.00000 82 D36 0.11443 0.11506 0.000001000.00000 83 D37 -0.13502 0.03492 0.000001000.00000 84 D38 -0.11100 -0.11492 0.000001000.00000 85 D39 -0.10188 0.14556 0.000001000.00000 86 D40 -0.03680 0.03094 0.000001000.00000 87 D41 -0.01278 -0.11889 0.000001000.00000 88 D42 -0.00366 0.14158 0.000001000.00000 RFO step: Lambda0=1.128676269D-08 Lambda=-2.60371476D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00501846 RMS(Int)= 0.00001184 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 0.00005 0.00000 0.00009 0.00008 2.61072 R2 4.05568 -0.00079 0.00000 -0.01398 -0.01398 4.04170 R3 2.02966 -0.00010 0.00000 -0.00075 -0.00075 2.02890 R4 2.03028 -0.00005 0.00000 -0.00011 -0.00011 2.03017 R5 2.60825 0.00100 0.00000 0.00280 0.00280 2.61105 R6 2.03404 0.00002 0.00000 0.00000 0.00000 2.03405 R7 4.04954 -0.00012 0.00000 -0.00805 -0.00805 4.04149 R8 2.02907 0.00011 0.00000 0.00044 0.00044 2.02951 R9 2.02925 0.00029 0.00000 0.00102 0.00102 2.03026 R10 2.60827 0.00100 0.00000 0.00272 0.00272 2.61099 R11 2.02923 0.00026 0.00000 0.00096 0.00096 2.03019 R12 2.02912 0.00012 0.00000 0.00048 0.00048 2.02960 R13 2.61003 0.00024 0.00000 0.00123 0.00124 2.61127 R14 2.03402 0.00000 0.00000 -0.00004 -0.00004 2.03398 R15 2.03033 -0.00008 0.00000 -0.00021 -0.00021 2.03011 R16 2.02957 -0.00008 0.00000 -0.00071 -0.00071 2.02886 A1 1.80352 0.00010 0.00000 0.00080 0.00079 1.80431 A2 2.08952 -0.00008 0.00000 -0.00079 -0.00079 2.08873 A3 2.07293 0.00013 0.00000 0.00083 0.00083 2.07376 A4 1.76814 -0.00025 0.00000 -0.00291 -0.00291 1.76523 A5 1.59388 -0.00006 0.00000 0.00165 0.00166 1.59554 A6 2.00056 0.00006 0.00000 0.00028 0.00028 2.00084 A7 2.12420 0.00015 0.00000 -0.00034 -0.00034 2.12387 A8 2.05065 -0.00018 0.00000 -0.00110 -0.00110 2.04955 A9 2.04959 0.00005 0.00000 0.00094 0.00094 2.05053 A10 1.80560 -0.00025 0.00000 -0.00034 -0.00035 1.80525 A11 2.09003 -0.00008 0.00000 -0.00235 -0.00236 2.08767 A12 2.07445 0.00006 0.00000 0.00070 0.00070 2.07516 A13 1.76142 0.00019 0.00000 0.00400 0.00401 1.76543 A14 1.59181 0.00017 0.00000 0.00213 0.00212 1.59393 A15 2.00191 -0.00002 0.00000 -0.00115 -0.00116 2.00075 A16 1.80456 -0.00016 0.00000 -0.00029 -0.00030 1.80426 A17 1.59135 0.00018 0.00000 0.00392 0.00392 1.59527 A18 1.76379 0.00002 0.00000 0.00086 0.00086 1.76465 A19 2.07563 -0.00006 0.00000 -0.00166 -0.00166 2.07397 A20 2.08879 0.00003 0.00000 0.00010 0.00010 2.08890 A21 2.00160 0.00000 0.00000 -0.00068 -0.00068 2.00092 A22 2.12369 0.00019 0.00000 0.00063 0.00062 2.12431 A23 2.05003 0.00002 0.00000 -0.00038 -0.00038 2.04965 A24 2.05139 -0.00021 0.00000 -0.00179 -0.00178 2.04961 A25 1.80384 -0.00009 0.00000 0.00128 0.00128 1.80512 A26 1.59371 0.00001 0.00000 0.00069 0.00069 1.59440 A27 1.76680 -0.00013 0.00000 -0.00112 -0.00111 1.76569 A28 2.07234 0.00017 0.00000 0.00227 0.00227 2.07460 A29 2.09012 -0.00006 0.00000 -0.00223 -0.00224 2.08789 A30 2.00113 0.00001 0.00000 -0.00036 -0.00036 2.00077 D1 -1.12875 -0.00019 0.00000 -0.00363 -0.00363 -1.13238 D2 1.64193 -0.00011 0.00000 -0.00493 -0.00493 1.63700 D3 -3.07568 0.00009 0.00000 -0.00019 -0.00019 -3.07587 D4 -0.30499 0.00017 0.00000 -0.00149 -0.00149 -0.30648 D5 0.59990 -0.00016 0.00000 -0.00092 -0.00092 0.59899 D6 -2.91260 -0.00007 0.00000 -0.00222 -0.00222 -2.91481 D7 -0.00078 0.00000 0.00000 0.00713 0.00713 0.00634 D8 2.09327 0.00016 0.00000 0.00989 0.00989 2.10316 D9 -2.17465 0.00016 0.00000 0.00955 0.00955 -2.16510 D10 2.17285 -0.00016 0.00000 0.00534 0.00534 2.17819 D11 -2.01629 0.00000 0.00000 0.00811 0.00811 -2.00818 D12 -0.00102 0.00000 0.00000 0.00777 0.00777 0.00675 D13 -2.09546 -0.00014 0.00000 0.00566 0.00566 -2.08980 D14 -0.00140 0.00002 0.00000 0.00843 0.00842 0.00702 D15 2.01387 0.00002 0.00000 0.00808 0.00808 2.02195 D16 1.12983 0.00008 0.00000 -0.00298 -0.00298 1.12685 D17 3.07009 0.00010 0.00000 0.00064 0.00064 3.07073 D18 -0.59811 0.00001 0.00000 -0.00553 -0.00553 -0.60364 D19 -1.64107 0.00004 0.00000 -0.00127 -0.00127 -1.64234 D20 0.29919 0.00006 0.00000 0.00236 0.00235 0.30154 D21 2.91418 -0.00003 0.00000 -0.00382 -0.00382 2.91036 D22 0.00046 -0.00006 0.00000 0.00521 0.00520 0.00566 D23 -2.09646 -0.00003 0.00000 0.00585 0.00585 -2.09061 D24 2.17187 -0.00008 0.00000 0.00556 0.00556 2.17743 D25 -2.17172 0.00005 0.00000 0.00625 0.00625 -2.16548 D26 2.01454 0.00008 0.00000 0.00689 0.00690 2.02144 D27 -0.00031 0.00003 0.00000 0.00660 0.00660 0.00629 D28 2.09645 0.00000 0.00000 0.00649 0.00649 2.10294 D29 -0.00046 0.00004 0.00000 0.00714 0.00714 0.00667 D30 -2.01532 -0.00001 0.00000 0.00685 0.00685 -2.00848 D31 -1.13116 -0.00004 0.00000 -0.00061 -0.00061 -1.13177 D32 1.64194 -0.00007 0.00000 -0.00567 -0.00567 1.63627 D33 0.59599 0.00007 0.00000 0.00333 0.00332 0.59932 D34 -2.91409 0.00004 0.00000 -0.00173 -0.00174 -2.91583 D35 -3.07306 0.00002 0.00000 -0.00152 -0.00152 -3.07458 D36 -0.29996 0.00000 0.00000 -0.00658 -0.00658 -0.30654 D37 1.13082 0.00014 0.00000 -0.00462 -0.00463 1.12620 D38 -0.59763 0.00013 0.00000 -0.00695 -0.00695 -0.60458 D39 3.07660 -0.00011 0.00000 -0.00618 -0.00618 3.07042 D40 -1.64200 0.00012 0.00000 0.00016 0.00015 -1.64185 D41 2.91273 0.00011 0.00000 -0.00217 -0.00217 2.91056 D42 0.30377 -0.00013 0.00000 -0.00140 -0.00140 0.30237 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.014827 0.001800 NO RMS Displacement 0.005018 0.001200 NO Predicted change in Energy=-1.302491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147637 -2.416095 0.642860 2 6 0 -0.806255 -2.287069 0.338417 3 6 0 -0.359274 -1.376832 -0.600089 4 6 0 -0.859145 0.514309 0.264548 5 6 0 -1.449183 0.170661 1.465708 6 6 0 -2.640820 -0.527108 1.516277 7 1 0 -2.453799 -3.090357 1.420265 8 1 0 -0.096350 -2.638268 1.067300 9 1 0 -0.817899 0.137742 2.336853 10 1 0 -3.382222 -0.342750 0.761008 11 1 0 -3.036223 -0.834081 2.466065 12 1 0 -2.871833 -2.274265 -0.137904 13 1 0 0.695465 -1.258051 -0.763889 14 1 0 -0.971548 -1.173950 -1.459291 15 1 0 -1.488936 0.759408 -0.570601 16 1 0 0.097652 1.002216 0.262317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381535 0.000000 3 C 2.413137 1.381708 0.000000 4 C 3.223445 2.802852 2.138664 0.000000 5 C 2.802896 2.779313 2.801813 1.381674 0.000000 6 C 2.138775 2.801865 3.225909 2.413658 1.381825 7 H 1.073650 2.128395 3.377134 4.107581 3.412559 8 H 2.106487 1.076371 2.107258 3.341408 3.143083 9 H 3.340643 3.142227 3.336150 2.106644 1.076335 10 H 2.415972 3.254930 3.472770 2.710524 2.120574 11 H 2.572242 3.407465 4.106329 3.377055 2.128125 12 H 1.074322 2.119826 2.707758 3.462518 3.251641 13 H 3.376867 2.128173 1.073970 2.572111 3.407614 14 H 2.710193 2.120875 1.074369 2.415466 3.254494 15 H 3.462686 3.251675 2.416719 1.074330 2.120084 16 H 4.107430 3.412072 2.571458 1.074020 2.128927 6 7 8 9 10 6 C 0.000000 7 H 2.571856 0.000000 8 H 3.336601 2.426218 0.000000 9 H 2.106754 3.733219 3.136659 0.000000 10 H 1.074289 2.974212 4.019972 3.047936 0.000000 11 H 1.073626 2.554153 3.722162 2.425303 1.807856 12 H 2.417072 1.807941 3.047675 4.020055 2.190728 13 H 4.106608 4.248027 2.425948 3.721976 4.448665 14 H 3.472589 3.763180 3.048583 4.019309 3.381119 15 H 2.708694 4.440181 4.020724 3.047958 2.563682 16 H 3.377940 4.959829 3.733465 2.426777 3.763928 11 12 13 14 15 11 H 0.000000 12 H 2.980237 0.000000 13 H 4.953569 3.761670 0.000000 14 H 4.448237 2.562779 1.808200 0.000000 15 H 3.762266 3.361964 2.979783 2.189825 0.000000 16 H 4.248490 4.439971 2.553289 2.973688 1.808306 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 -1.067500 1.207418 -0.181041 2 6 0 -1.389579 0.002820 0.413810 3 6 0 -1.071196 -1.205710 -0.175432 4 6 0 1.067460 -1.207649 -0.180917 5 6 0 1.389728 -0.002795 0.413636 6 6 0 1.071267 1.205999 -0.175294 7 1 0 -1.275718 2.126637 0.333163 8 1 0 -1.568654 0.006135 1.475175 9 1 0 1.567983 -0.005558 1.475104 10 1 0 1.099554 1.284497 -1.246337 11 1 0 1.278396 2.121345 0.346159 12 1 0 -1.091156 1.278427 -1.252753 13 1 0 -1.278403 -2.121369 0.346148 14 1 0 -1.098872 -1.284333 -1.246562 15 1 0 1.090938 -1.279163 -1.252607 16 1 0 1.274851 -2.127125 0.333932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5334919 3.7609779 2.3804352 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.8360651834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602799664 A.U. after 11 cycles Convg = 0.8467D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090571 0.000086199 -0.000371730 2 6 -0.000045888 -0.000100840 -0.000172695 3 6 -0.000036115 -0.000102845 -0.000006660 4 6 -0.000249816 0.000040885 0.000132856 5 6 -0.000084115 0.000040001 -0.000047363 6 6 0.000183523 0.000285310 -0.000357134 7 1 0.000012276 -0.000047526 0.000270152 8 1 0.000044104 0.000086397 -0.000013807 9 1 0.000037284 -0.000015896 0.000016354 10 1 0.000072220 0.000018824 -0.000028703 11 1 -0.000024687 -0.000083097 0.000242264 12 1 0.000035588 -0.000005912 0.000005627 13 1 0.000004901 -0.000004592 0.000040079 14 1 -0.000020244 -0.000107779 0.000127418 15 1 -0.000005439 0.000028374 0.000068559 16 1 -0.000014162 -0.000117503 0.000094783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371730 RMS 0.000126028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000319100 RMS 0.000083449 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05881 0.00486 0.01438 0.01724 0.02065 Eigenvalues --- 0.02610 0.04115 0.04417 0.05293 0.05905 Eigenvalues --- 0.06307 0.06480 0.06621 0.06659 0.07345 Eigenvalues --- 0.07822 0.07870 0.08272 0.08296 0.08679 Eigenvalues --- 0.08772 0.09662 0.11028 0.14990 0.15024 Eigenvalues --- 0.15906 0.19189 0.22077 0.36029 0.36029 Eigenvalues --- 0.36032 0.36045 0.36057 0.36060 0.36064 Eigenvalues --- 0.36369 0.36376 0.36669 0.39546 0.41011 Eigenvalues --- 0.42394 0.477751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D39 1 0.61408 -0.48463 -0.16281 -0.15011 0.14080 D20 D42 D17 D41 R1 1 -0.13713 0.13675 -0.13004 -0.12204 0.12123 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03687 0.12123 0.00001 -0.05881 2 R2 -0.53075 -0.48463 -0.00005 0.00486 3 R3 0.00224 -0.01242 0.00001 0.01438 4 R4 0.00181 0.00244 0.00006 0.01724 5 R5 -0.04212 -0.11282 -0.00001 0.02065 6 R6 -0.00005 0.00038 -0.00002 0.02610 7 R7 0.45146 0.61408 0.00005 0.04115 8 R8 -0.00322 -0.00121 0.00006 0.04417 9 R9 -0.00274 -0.00257 0.00000 0.05293 10 R10 -0.04028 -0.11328 -0.00019 0.05905 11 R11 -0.00275 -0.00226 0.00000 0.06307 12 R12 -0.00322 -0.00192 -0.00004 0.06480 13 R13 0.03485 0.12067 0.00000 0.06621 14 R14 -0.00005 0.00078 0.00003 0.06659 15 R15 0.00181 0.00288 -0.00004 0.07345 16 R16 0.00224 -0.01353 0.00004 0.07822 17 A1 0.16501 0.09294 -0.00001 0.07870 18 A2 -0.02512 -0.03209 0.00010 0.08272 19 A3 -0.00276 -0.05028 0.00013 0.08296 20 A4 -0.04705 0.04180 0.00000 0.08679 21 A5 -0.11073 0.09982 -0.00006 0.08772 22 A6 0.01941 -0.03861 -0.00001 0.09662 23 A7 0.03134 0.00920 -0.00005 0.11028 24 A8 0.00841 -0.01669 0.00011 0.14990 25 A9 -0.06741 0.01101 -0.00005 0.15024 26 A10 0.00274 -0.10612 0.00007 0.15906 27 A11 0.01690 0.03518 0.00006 0.19189 28 A12 0.01293 0.04641 -0.00028 0.22077 29 A13 0.02600 -0.01778 0.00000 0.36029 30 A14 -0.12460 -0.05899 0.00003 0.36029 31 A15 0.01643 0.01305 -0.00002 0.36032 32 A16 -0.02710 -0.08917 -0.00008 0.36045 33 A17 -0.11720 -0.07954 -0.00004 0.36057 34 A18 0.03897 -0.01286 -0.00007 0.36060 35 A19 0.01693 0.04470 0.00002 0.36064 36 A20 0.01827 0.03482 -0.00005 0.36369 37 A21 0.01671 0.01348 -0.00004 0.36376 38 A22 0.03582 -0.00034 0.00034 0.36669 39 A23 -0.06889 0.01468 -0.00014 0.39546 40 A24 0.00530 -0.01399 0.00006 0.41011 41 A25 0.18328 0.10164 0.00000 0.42394 42 A26 -0.11001 0.08914 -0.00052 0.47775 43 A27 -0.06793 0.04313 0.000001000.00000 44 A28 -0.00807 -0.04595 0.000001000.00000 45 A29 -0.02398 -0.03753 0.000001000.00000 46 A30 0.02417 -0.03733 0.000001000.00000 47 D1 0.14753 -0.06056 0.000001000.00000 48 D2 0.04955 -0.04786 0.000001000.00000 49 D3 0.10188 -0.16281 0.000001000.00000 50 D4 0.00390 -0.15011 0.000001000.00000 51 D5 0.11338 0.09682 0.000001000.00000 52 D6 0.01540 0.10952 0.000001000.00000 53 D7 0.00401 0.01055 0.000001000.00000 54 D8 -0.00586 0.00539 0.000001000.00000 55 D9 -0.01450 -0.00726 0.000001000.00000 56 D10 0.02267 0.03018 0.000001000.00000 57 D11 0.01280 0.02502 0.000001000.00000 58 D12 0.00417 0.01237 0.000001000.00000 59 D13 0.01144 0.01856 0.000001000.00000 60 D14 0.00157 0.01340 0.000001000.00000 61 D15 -0.00707 0.00075 0.000001000.00000 62 D16 -0.23503 -0.05004 0.000001000.00000 63 D17 -0.19261 -0.13004 0.000001000.00000 64 D18 -0.09277 0.06817 0.000001000.00000 65 D19 -0.15239 -0.05712 0.000001000.00000 66 D20 -0.10997 -0.13713 0.000001000.00000 67 D21 -0.01014 0.06108 0.000001000.00000 68 D22 0.00167 0.01102 0.000001000.00000 69 D23 0.02243 0.00229 0.000001000.00000 70 D24 0.02744 0.00823 0.000001000.00000 71 D25 -0.02912 0.02243 0.000001000.00000 72 D26 -0.00836 0.01370 0.000001000.00000 73 D27 -0.00336 0.01964 0.000001000.00000 74 D28 -0.02051 0.02469 0.000001000.00000 75 D29 0.00025 0.01596 0.000001000.00000 76 D30 0.00525 0.02190 0.000001000.00000 77 D31 0.23573 0.05252 0.000001000.00000 78 D32 0.15231 0.05073 0.000001000.00000 79 D33 0.08590 -0.08039 0.000001000.00000 80 D34 0.00248 -0.08218 0.000001000.00000 81 D35 0.19754 0.11476 0.000001000.00000 82 D36 0.11411 0.11297 0.000001000.00000 83 D37 -0.13531 0.03344 0.000001000.00000 84 D38 -0.11126 -0.11799 0.000001000.00000 85 D39 -0.10237 0.14080 0.000001000.00000 86 D40 -0.03680 0.02940 0.000001000.00000 87 D41 -0.01274 -0.12204 0.000001000.00000 88 D42 -0.00386 0.13675 0.000001000.00000 RFO step: Lambda0=1.089661746D-09 Lambda=-3.39470207D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134862 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00014 0.00000 -0.00016 -0.00016 2.61057 R2 4.04170 0.00009 0.00000 0.00310 0.00310 4.04480 R3 2.02890 0.00022 0.00000 0.00046 0.00046 2.02937 R4 2.03017 -0.00003 0.00000 -0.00009 -0.00009 2.03009 R5 2.61105 -0.00026 0.00000 -0.00063 -0.00063 2.61042 R6 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R7 4.04149 0.00015 0.00000 0.00371 0.00371 4.04520 R8 2.02951 0.00000 0.00000 -0.00005 -0.00005 2.02946 R9 2.03026 -0.00011 0.00000 -0.00028 -0.00028 2.02999 R10 2.61099 -0.00032 0.00000 -0.00075 -0.00075 2.61024 R11 2.03019 -0.00004 0.00000 -0.00014 -0.00014 2.03005 R12 2.02960 -0.00007 0.00000 -0.00018 -0.00018 2.02942 R13 2.61127 -0.00029 0.00000 -0.00060 -0.00060 2.61067 R14 2.03398 0.00004 0.00000 0.00008 0.00008 2.03406 R15 2.03011 -0.00003 0.00000 -0.00007 -0.00007 2.03004 R16 2.02886 0.00025 0.00000 0.00050 0.00050 2.02936 A1 1.80431 0.00003 0.00000 -0.00021 -0.00021 1.80410 A2 2.08873 0.00000 0.00000 -0.00012 -0.00012 2.08861 A3 2.07376 -0.00002 0.00000 0.00021 0.00021 2.07397 A4 1.76523 -0.00009 0.00000 -0.00082 -0.00082 1.76441 A5 1.59554 0.00002 0.00000 -0.00018 -0.00018 1.59536 A6 2.00084 0.00004 0.00000 0.00056 0.00056 2.00139 A7 2.12387 -0.00013 0.00000 -0.00002 -0.00002 2.12385 A8 2.04955 0.00013 0.00000 0.00042 0.00042 2.04997 A9 2.05053 -0.00002 0.00000 -0.00044 -0.00044 2.05009 A10 1.80525 -0.00002 0.00000 -0.00063 -0.00063 1.80463 A11 2.08767 -0.00001 0.00000 0.00021 0.00021 2.08788 A12 2.07516 -0.00005 0.00000 -0.00036 -0.00036 2.07480 A13 1.76543 0.00000 0.00000 -0.00067 -0.00067 1.76476 A14 1.59393 0.00005 0.00000 0.00022 0.00022 1.59415 A15 2.00075 0.00005 0.00000 0.00072 0.00072 2.00147 A16 1.80426 0.00008 0.00000 -0.00019 -0.00019 1.80407 A17 1.59527 0.00003 0.00000 -0.00020 -0.00020 1.59508 A18 1.76465 -0.00007 0.00000 -0.00056 -0.00056 1.76409 A19 2.07397 -0.00003 0.00000 0.00026 0.00026 2.07422 A20 2.08890 -0.00004 0.00000 -0.00039 -0.00039 2.08851 A21 2.00092 0.00005 0.00000 0.00066 0.00066 2.00157 A22 2.12431 -0.00016 0.00000 -0.00046 -0.00046 2.12385 A23 2.04965 0.00007 0.00000 0.00038 0.00038 2.05003 A24 2.04961 0.00008 0.00000 0.00037 0.00037 2.04998 A25 1.80512 0.00004 0.00000 -0.00042 -0.00042 1.80471 A26 1.59440 0.00000 0.00000 0.00003 0.00003 1.59443 A27 1.76569 -0.00004 0.00000 -0.00059 -0.00059 1.76510 A28 2.07460 0.00000 0.00000 0.00006 0.00006 2.07466 A29 2.08789 -0.00006 0.00000 -0.00013 -0.00013 2.08775 A30 2.00077 0.00005 0.00000 0.00061 0.00061 2.00138 D1 -1.13238 0.00000 0.00000 0.00019 0.00018 -1.13220 D2 1.63700 -0.00007 0.00000 -0.00003 -0.00003 1.63697 D3 -3.07587 0.00010 0.00000 0.00141 0.00141 -3.07446 D4 -0.30648 0.00002 0.00000 0.00120 0.00120 -0.30529 D5 0.59899 0.00004 0.00000 -0.00009 -0.00009 0.59890 D6 -2.91481 -0.00003 0.00000 -0.00030 -0.00030 -2.91512 D7 0.00634 -0.00004 0.00000 -0.00210 -0.00210 0.00424 D8 2.10316 -0.00003 0.00000 -0.00209 -0.00209 2.10107 D9 -2.16510 0.00002 0.00000 -0.00153 -0.00153 -2.16663 D10 2.17819 -0.00007 0.00000 -0.00265 -0.00265 2.17553 D11 -2.00818 -0.00006 0.00000 -0.00265 -0.00265 -2.01083 D12 0.00675 -0.00001 0.00000 -0.00209 -0.00209 0.00466 D13 -2.08980 -0.00003 0.00000 -0.00223 -0.00223 -2.09203 D14 0.00702 -0.00002 0.00000 -0.00223 -0.00222 0.00480 D15 2.02195 0.00003 0.00000 -0.00166 -0.00166 2.02029 D16 1.12685 -0.00001 0.00000 0.00137 0.00137 1.12821 D17 3.07073 -0.00003 0.00000 0.00019 0.00019 3.07092 D18 -0.60364 -0.00004 0.00000 0.00160 0.00160 -0.60204 D19 -1.64234 0.00003 0.00000 0.00141 0.00141 -1.64093 D20 0.30154 0.00001 0.00000 0.00023 0.00023 0.30177 D21 2.91036 0.00000 0.00000 0.00164 0.00164 2.91200 D22 0.00566 0.00000 0.00000 -0.00143 -0.00143 0.00423 D23 -2.09061 0.00001 0.00000 -0.00161 -0.00161 -2.09222 D24 2.17743 -0.00004 0.00000 -0.00217 -0.00217 2.17526 D25 -2.16548 0.00002 0.00000 -0.00112 -0.00112 -2.16660 D26 2.02144 0.00002 0.00000 -0.00130 -0.00130 2.02013 D27 0.00629 -0.00002 0.00000 -0.00186 -0.00186 0.00443 D28 2.10294 -0.00004 0.00000 -0.00184 -0.00184 2.10111 D29 0.00667 -0.00003 0.00000 -0.00202 -0.00202 0.00466 D30 -2.00848 -0.00008 0.00000 -0.00258 -0.00258 -2.01105 D31 -1.13177 -0.00003 0.00000 -0.00038 -0.00038 -1.13215 D32 1.63627 -0.00004 0.00000 0.00060 0.00060 1.63686 D33 0.59932 0.00005 0.00000 -0.00064 -0.00064 0.59868 D34 -2.91583 0.00003 0.00000 0.00034 0.00034 -2.91549 D35 -3.07458 0.00003 0.00000 0.00064 0.00064 -3.07394 D36 -0.30654 0.00001 0.00000 0.00161 0.00161 -0.30493 D37 1.12620 0.00002 0.00000 0.00202 0.00202 1.12822 D38 -0.60458 -0.00001 0.00000 0.00222 0.00222 -0.60237 D39 3.07042 -0.00002 0.00000 0.00093 0.00093 3.07135 D40 -1.64185 0.00004 0.00000 0.00104 0.00104 -1.64081 D41 2.91056 0.00002 0.00000 0.00124 0.00124 2.91179 D42 0.30237 0.00000 0.00000 -0.00005 -0.00005 0.30232 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003749 0.001800 NO RMS Displacement 0.001349 0.001200 NO Predicted change in Energy=-1.696694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147033 -2.416992 0.642866 2 6 0 -0.805899 -2.287343 0.337970 3 6 0 -0.359886 -1.377660 -0.601041 4 6 0 -0.859135 0.514925 0.265647 5 6 0 -1.449222 0.170663 1.466151 6 6 0 -2.641183 -0.526013 1.515443 7 1 0 -2.452396 -3.090147 1.421883 8 1 0 -0.095228 -2.637309 1.066692 9 1 0 -0.818398 0.137131 2.337659 10 1 0 -3.381358 -0.341657 0.759024 11 1 0 -3.037585 -0.833098 2.465080 12 1 0 -2.871680 -2.276092 -0.137584 13 1 0 0.694656 -1.258291 -0.765515 14 1 0 -0.973409 -1.174897 -1.459197 15 1 0 -1.488506 0.760839 -0.569485 16 1 0 0.098257 1.001450 0.264249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381452 0.000000 3 C 2.412759 1.381373 0.000000 4 C 3.224455 2.803706 2.140626 0.000000 5 C 2.803694 2.780009 2.803077 1.381278 0.000000 6 C 2.140416 2.803033 3.226318 2.412724 1.381506 7 H 1.073896 2.128454 3.376896 4.107542 3.411920 8 H 2.106673 1.076367 2.106678 3.340929 3.142861 9 H 3.340829 3.142767 3.337781 2.106566 1.076378 10 H 2.417451 3.255145 3.471652 2.709015 2.120295 11 H 2.573377 3.408790 4.107033 3.376435 2.127978 12 H 1.074276 2.119842 2.707597 3.464492 3.252992 13 H 3.376584 2.127978 1.073946 2.573297 3.408586 14 H 2.709033 2.120237 1.074223 2.417363 3.254933 15 H 3.464399 3.252820 2.418255 1.074256 2.119826 16 H 4.107362 3.411611 2.572701 1.073922 2.128254 6 7 8 9 10 6 C 0.000000 7 H 2.572776 0.000000 8 H 3.337790 2.426410 0.000000 9 H 2.106738 3.731476 3.136216 0.000000 10 H 1.074251 2.975995 4.020364 3.047965 0.000000 11 H 1.073893 2.554403 3.723995 2.425360 1.808403 12 H 2.418347 1.808431 3.047859 4.020750 2.192194 13 H 4.106924 4.247863 2.425405 3.723738 4.447283 14 H 3.471456 3.762474 3.047945 4.020144 3.378314 15 H 2.707689 4.441252 4.020660 3.047875 2.561898 16 H 3.376857 4.958539 3.731209 2.426177 3.762507 11 12 13 14 15 11 H 0.000000 12 H 2.980539 0.000000 13 H 4.954509 3.761511 0.000000 14 H 4.447201 2.561781 1.808477 0.000000 15 H 3.761498 3.364915 2.980186 2.191799 0.000000 16 H 4.247673 4.441202 2.553926 2.975772 1.808542 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 -1.068300 1.207476 -0.180261 2 6 0 -1.389996 0.002536 0.413911 3 6 0 -1.072218 -1.205277 -0.176341 4 6 0 1.068403 -1.207397 -0.180318 5 6 0 1.390008 -0.002650 0.413888 6 6 0 1.072111 1.205320 -0.176287 7 1 0 -1.274962 2.126433 0.335550 8 1 0 -1.568141 0.004599 1.475432 9 1 0 1.568061 -0.004716 1.475436 10 1 0 1.099563 1.282399 -1.247418 11 1 0 1.279421 2.121320 0.344494 12 1 0 -1.092624 1.279467 -1.251846 13 1 0 -1.279159 -2.121418 0.344446 14 1 0 -1.099373 -1.282301 -1.247455 15 1 0 1.092420 -1.279485 -1.251884 16 1 0 1.274747 -2.126342 0.335697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351400 3.7572549 2.3795900 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.8175499374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602801639 A.U. after 10 cycles Convg = 0.3496D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038972 0.000074264 -0.000037544 2 6 -0.000002145 -0.000049939 0.000003129 3 6 0.000035227 0.000016185 -0.000042917 4 6 0.000002314 0.000059602 -0.000023633 5 6 -0.000011983 0.000014378 0.000039896 6 6 -0.000036861 -0.000076791 -0.000064483 7 1 0.000030301 0.000028736 0.000072219 8 1 -0.000003912 0.000025137 0.000013065 9 1 0.000006178 -0.000016738 -0.000016916 10 1 0.000031770 0.000005783 -0.000015739 11 1 -0.000012982 -0.000038538 0.000029361 12 1 0.000000250 -0.000006433 0.000009186 13 1 -0.000002979 0.000011626 0.000002341 14 1 -0.000031678 -0.000005796 0.000016555 15 1 0.000004796 0.000006835 0.000004387 16 1 0.000030676 -0.000048309 0.000011094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076791 RMS 0.000031960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099724 RMS 0.000019759 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05890 -0.00082 0.01438 0.01996 0.02111 Eigenvalues --- 0.02655 0.04136 0.04230 0.05293 0.05622 Eigenvalues --- 0.06308 0.06487 0.06623 0.06713 0.07343 Eigenvalues --- 0.07740 0.07874 0.08216 0.08282 0.08675 Eigenvalues --- 0.08791 0.09543 0.10988 0.14990 0.15028 Eigenvalues --- 0.15920 0.19154 0.22196 0.36023 0.36029 Eigenvalues --- 0.36031 0.36048 0.36057 0.36062 0.36069 Eigenvalues --- 0.36369 0.36371 0.36616 0.39573 0.41006 Eigenvalues --- 0.42371 0.479591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D39 1 0.62577 -0.47608 -0.15526 -0.14086 0.14052 D20 D42 D17 R1 R13 1 -0.13507 0.13271 -0.12607 0.12109 0.12052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03689 0.12109 0.00004 -0.05890 2 R2 -0.53072 -0.47608 -0.00006 -0.00082 3 R3 0.00226 -0.01248 0.00000 0.01438 4 R4 0.00181 0.00225 -0.00001 0.01996 5 R5 -0.04211 -0.11411 0.00000 0.02111 6 R6 -0.00005 0.00034 0.00002 0.02655 7 R7 0.45160 0.62577 -0.00001 0.04136 8 R8 -0.00322 -0.00147 0.00004 0.04230 9 R9 -0.00276 -0.00284 0.00001 0.05293 10 R10 -0.04040 -0.11446 0.00006 0.05622 11 R11 -0.00276 -0.00259 -0.00001 0.06308 12 R12 -0.00323 -0.00215 0.00000 0.06487 13 R13 0.03480 0.12052 0.00002 0.06623 14 R14 -0.00005 0.00069 -0.00002 0.06713 15 R15 0.00181 0.00273 -0.00001 0.07343 16 R16 0.00226 -0.01355 0.00005 0.07740 17 A1 0.16508 0.08976 0.00002 0.07874 18 A2 -0.02496 -0.03112 -0.00003 0.08216 19 A3 -0.00280 -0.04822 0.00000 0.08282 20 A4 -0.04712 0.03421 -0.00001 0.08675 21 A5 -0.11075 0.10027 0.00003 0.08791 22 A6 0.01935 -0.03589 -0.00007 0.09543 23 A7 0.03115 0.01049 -0.00005 0.10988 24 A8 0.00850 -0.01648 0.00001 0.14990 25 A9 -0.06733 0.01014 -0.00001 0.15028 26 A10 0.00280 -0.11044 -0.00002 0.15920 27 A11 0.01688 0.03636 0.00003 0.19154 28 A12 0.01288 0.04733 0.00001 0.22196 29 A13 0.02593 -0.02054 -0.00001 0.36023 30 A14 -0.12463 -0.06245 0.00000 0.36029 31 A15 0.01641 0.01618 -0.00001 0.36031 32 A16 -0.02704 -0.09222 0.00000 0.36048 33 A17 -0.11724 -0.08397 0.00001 0.36057 34 A18 0.03892 -0.01577 0.00000 0.36062 35 A19 0.01692 0.04658 0.00001 0.36069 36 A20 0.01821 0.03528 -0.00002 0.36369 37 A21 0.01670 0.01633 -0.00002 0.36371 38 A22 0.03584 0.00011 0.00005 0.36616 39 A23 -0.06876 0.01519 0.00003 0.39573 40 A24 0.00522 -0.01374 -0.00003 0.41006 41 A25 0.18342 0.09861 -0.00001 0.42371 42 A26 -0.11003 0.08997 0.00005 0.47959 43 A27 -0.06800 0.03618 0.000001000.00000 44 A28 -0.00799 -0.04469 0.000001000.00000 45 A29 -0.02399 -0.03619 0.000001000.00000 46 A30 0.02414 -0.03485 0.000001000.00000 47 D1 0.14750 -0.06430 0.000001000.00000 48 D2 0.04948 -0.04989 0.000001000.00000 49 D3 0.10190 -0.15526 0.000001000.00000 50 D4 0.00388 -0.14086 0.000001000.00000 51 D5 0.11337 0.09243 0.000001000.00000 52 D6 0.01536 0.10684 0.000001000.00000 53 D7 0.00376 0.00336 0.000001000.00000 54 D8 -0.00600 -0.00082 0.000001000.00000 55 D9 -0.01461 -0.01161 0.000001000.00000 56 D10 0.02243 0.01942 0.000001000.00000 57 D11 0.01266 0.01525 0.000001000.00000 58 D12 0.00405 0.00445 0.000001000.00000 59 D13 0.01125 0.00967 0.000001000.00000 60 D14 0.00148 0.00550 0.000001000.00000 61 D15 -0.00713 -0.00529 0.000001000.00000 62 D16 -0.23495 -0.04018 0.000001000.00000 63 D17 -0.19262 -0.12607 0.000001000.00000 64 D18 -0.09272 0.08436 0.000001000.00000 65 D19 -0.15232 -0.04918 0.000001000.00000 66 D20 -0.10999 -0.13507 0.000001000.00000 67 D21 -0.01010 0.07536 0.000001000.00000 68 D22 0.00159 0.00476 0.000001000.00000 69 D23 0.02231 -0.00419 0.000001000.00000 70 D24 0.02728 0.00014 0.000001000.00000 71 D25 -0.02912 0.01760 0.000001000.00000 72 D26 -0.00840 0.00866 0.000001000.00000 73 D27 -0.00343 0.01298 0.000001000.00000 74 D28 -0.02055 0.01774 0.000001000.00000 75 D29 0.00017 0.00879 0.000001000.00000 76 D30 0.00514 0.01312 0.000001000.00000 77 D31 0.23575 0.04941 0.000001000.00000 78 D32 0.15235 0.05135 0.000001000.00000 79 D33 0.08590 -0.09000 0.000001000.00000 80 D34 0.00250 -0.08806 0.000001000.00000 81 D35 0.19761 0.11712 0.000001000.00000 82 D36 0.11421 0.11907 0.000001000.00000 83 D37 -0.13511 0.04340 0.000001000.00000 84 D38 -0.11115 -0.10765 0.000001000.00000 85 D39 -0.10226 0.14052 0.000001000.00000 86 D40 -0.03669 0.03558 0.000001000.00000 87 D41 -0.01273 -0.11547 0.000001000.00000 88 D42 -0.00384 0.13271 0.000001000.00000 RFO step: Lambda0=2.680647997D-08 Lambda=-8.22745722D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09514100 RMS(Int)= 0.00374754 Iteration 2 RMS(Cart)= 0.00481764 RMS(Int)= 0.00109743 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00109742 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00000 0.00000 0.00675 0.00686 2.61743 R2 4.04480 -0.00010 0.00000 0.01622 0.01621 4.06101 R3 2.02937 0.00003 0.00000 -0.00732 -0.00732 2.02205 R4 2.03009 -0.00001 0.00000 0.00028 0.00028 2.03037 R5 2.61042 0.00003 0.00000 -0.00237 -0.00259 2.60783 R6 2.03404 0.00000 0.00000 -0.00008 -0.00008 2.03396 R7 4.04520 0.00000 0.00000 0.01364 0.01370 4.05890 R8 2.02946 0.00000 0.00000 -0.00263 -0.00263 2.02683 R9 2.02999 0.00000 0.00000 0.00173 0.00173 2.03172 R10 2.61024 0.00003 0.00000 0.00509 0.00529 2.61553 R11 2.03005 0.00000 0.00000 -0.00285 -0.00285 2.02720 R12 2.02942 0.00001 0.00000 0.00169 0.00169 2.03111 R13 2.61067 0.00004 0.00000 0.01116 0.01099 2.62166 R14 2.03406 -0.00001 0.00000 -0.00321 -0.00321 2.03085 R15 2.03004 -0.00001 0.00000 0.00047 0.00047 2.03051 R16 2.02936 0.00004 0.00000 -0.00713 -0.00713 2.02223 A1 1.80410 0.00002 0.00000 -0.00333 -0.00692 1.79718 A2 2.08861 -0.00001 0.00000 -0.00445 -0.00409 2.08452 A3 2.07397 0.00000 0.00000 0.00962 0.00993 2.08390 A4 1.76441 -0.00005 0.00000 0.01425 0.01633 1.78074 A5 1.59536 0.00001 0.00000 -0.02199 -0.02135 1.57401 A6 2.00139 0.00002 0.00000 0.00042 0.00025 2.00165 A7 2.12385 0.00000 0.00000 0.01460 0.01261 2.13646 A8 2.04997 0.00000 0.00000 -0.00448 -0.00371 2.04625 A9 2.05009 -0.00001 0.00000 -0.00249 -0.00189 2.04820 A10 1.80463 -0.00002 0.00000 -0.01483 -0.01866 1.78596 A11 2.08788 0.00000 0.00000 0.02118 0.02121 2.10909 A12 2.07480 0.00000 0.00000 0.00235 0.00181 2.07661 A13 1.76476 -0.00001 0.00000 -0.03174 -0.02967 1.73509 A14 1.59415 0.00001 0.00000 -0.01568 -0.01462 1.57954 A15 2.00147 0.00001 0.00000 0.00771 0.00666 2.00814 A16 1.80407 -0.00001 0.00000 -0.00531 -0.00876 1.79531 A17 1.59508 0.00001 0.00000 -0.04564 -0.04481 1.55027 A18 1.76409 -0.00003 0.00000 -0.00446 -0.00248 1.76161 A19 2.07422 -0.00001 0.00000 0.01442 0.01405 2.08827 A20 2.08851 0.00001 0.00000 0.00951 0.00961 2.09812 A21 2.00157 0.00001 0.00000 0.00344 0.00255 2.00412 A22 2.12385 0.00001 0.00000 0.01393 0.01172 2.13557 A23 2.05003 -0.00001 0.00000 -0.00034 0.00028 2.05031 A24 2.04998 0.00000 0.00000 -0.00114 -0.00058 2.04940 A25 1.80471 -0.00001 0.00000 -0.01921 -0.02288 1.78183 A26 1.59443 0.00002 0.00000 -0.00227 -0.00169 1.59274 A27 1.76510 -0.00002 0.00000 -0.00937 -0.00730 1.75780 A28 2.07466 0.00000 0.00000 -0.01619 -0.01645 2.05821 A29 2.08775 0.00000 0.00000 0.02883 0.02953 2.11728 A30 2.00138 0.00001 0.00000 0.00216 0.00181 2.00320 D1 -1.13220 -0.00001 0.00000 0.05711 0.05873 -1.07347 D2 1.63697 -0.00003 0.00000 0.07943 0.08009 1.71706 D3 -3.07446 0.00004 0.00000 0.04383 0.04523 -3.02923 D4 -0.30529 0.00002 0.00000 0.06614 0.06658 -0.23871 D5 0.59890 0.00001 0.00000 0.03218 0.03239 0.63129 D6 -2.91512 -0.00001 0.00000 0.05449 0.05374 -2.86137 D7 0.00424 -0.00001 0.00000 -0.14893 -0.14842 -0.14418 D8 2.10107 -0.00001 0.00000 -0.16963 -0.16947 1.93160 D9 -2.16663 0.00000 0.00000 -0.16907 -0.16885 -2.33547 D10 2.17553 -0.00003 0.00000 -0.14916 -0.14885 2.02668 D11 -2.01083 -0.00003 0.00000 -0.16986 -0.16990 -2.18073 D12 0.00466 -0.00002 0.00000 -0.16929 -0.16927 -0.16461 D13 -2.09203 -0.00001 0.00000 -0.15204 -0.15173 -2.24375 D14 0.00480 -0.00001 0.00000 -0.17274 -0.17277 -0.16798 D15 2.02029 0.00000 0.00000 -0.17217 -0.17215 1.84814 D16 1.12821 0.00001 0.00000 0.08558 0.08468 1.21289 D17 3.07092 -0.00001 0.00000 0.04574 0.04430 3.11522 D18 -0.60204 0.00001 0.00000 0.11230 0.11248 -0.48956 D19 -1.64093 0.00002 0.00000 0.06367 0.06367 -1.57726 D20 0.30177 0.00000 0.00000 0.02382 0.02329 0.32506 D21 2.91200 0.00002 0.00000 0.09039 0.09147 3.00347 D22 0.00423 -0.00002 0.00000 -0.14761 -0.14705 -0.14282 D23 -2.09222 -0.00001 0.00000 -0.14857 -0.14828 -2.24050 D24 2.17526 -0.00002 0.00000 -0.14113 -0.14098 2.03428 D25 -2.16660 -0.00001 0.00000 -0.15161 -0.15129 -2.31789 D26 2.02013 0.00000 0.00000 -0.15256 -0.15252 1.86761 D27 0.00443 -0.00001 0.00000 -0.14513 -0.14522 -0.14080 D28 2.10111 -0.00002 0.00000 -0.15215 -0.15197 1.94914 D29 0.00466 -0.00001 0.00000 -0.15310 -0.15320 -0.14854 D30 -2.01105 -0.00002 0.00000 -0.14567 -0.14590 -2.15695 D31 -1.13215 0.00000 0.00000 0.05496 0.05633 -1.07582 D32 1.63686 -0.00001 0.00000 0.09213 0.09264 1.72950 D33 0.59868 0.00001 0.00000 0.00232 0.00225 0.60093 D34 -2.91549 -0.00001 0.00000 0.03949 0.03856 -2.87693 D35 -3.07394 0.00004 0.00000 0.05972 0.06108 -3.01286 D36 -0.30493 0.00002 0.00000 0.09689 0.09739 -0.20754 D37 1.12822 0.00002 0.00000 0.08654 0.08556 1.21378 D38 -0.60237 0.00001 0.00000 0.10605 0.10594 -0.49642 D39 3.07135 -0.00002 0.00000 0.07513 0.07385 -3.13799 D40 -1.64081 0.00003 0.00000 0.04921 0.04910 -1.59171 D41 2.91179 0.00002 0.00000 0.06872 0.06948 2.98128 D42 0.30232 -0.00001 0.00000 0.03780 0.03739 0.33971 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.270411 0.001800 NO RMS Displacement 0.095479 0.001200 NO Predicted change in Energy=-2.485589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117528 -2.449420 0.704609 2 6 0 -0.796257 -2.269268 0.330115 3 6 0 -0.419750 -1.365362 -0.642307 4 6 0 -0.798975 0.520572 0.313104 5 6 0 -1.456823 0.151361 1.473530 6 6 0 -2.673567 -0.514922 1.457408 7 1 0 -2.347010 -3.085740 1.533693 8 1 0 -0.039166 -2.594876 1.022407 9 1 0 -0.877876 0.102779 2.377633 10 1 0 -3.326324 -0.350446 0.619906 11 1 0 -3.169260 -0.789629 2.365143 12 1 0 -2.889994 -2.385737 -0.039452 13 1 0 0.613447 -1.228961 -0.895819 14 1 0 -1.116505 -1.120360 -1.423611 15 1 0 -1.366778 0.817223 -0.547351 16 1 0 0.194360 0.928293 0.360836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385083 0.000000 3 C 2.423182 1.380003 0.000000 4 C 3.273028 2.789893 2.147875 0.000000 5 C 2.791386 2.757388 2.802273 1.384077 0.000000 6 C 2.148993 2.805853 3.195582 2.428122 1.387321 7 H 1.070021 2.126043 3.377722 4.109955 3.357808 8 H 2.107544 1.076325 2.104240 3.284271 3.123312 9 H 3.293853 3.134581 3.389005 2.107856 1.074682 10 H 2.423645 3.188587 3.327372 2.690779 2.115543 11 H 2.572629 3.458585 4.115340 3.397902 2.147761 12 H 1.074424 2.129291 2.739836 3.597678 3.283285 13 H 3.392509 2.138322 1.072554 2.552900 3.435858 14 H 2.701438 2.120873 1.075141 2.410324 3.182219 15 H 3.577986 3.259120 2.381083 1.072747 2.129657 16 H 4.107548 3.347635 2.577650 1.074816 2.137315 6 7 8 9 10 6 C 0.000000 7 H 2.592597 0.000000 8 H 3.384598 2.414230 0.000000 9 H 2.110183 3.610712 3.133275 0.000000 10 H 1.074502 3.045635 4.000610 3.047936 0.000000 11 H 1.070120 2.576728 3.854782 2.459062 1.806489 12 H 2.405697 1.805443 3.049345 4.010440 2.183471 13 H 4.105118 4.256109 2.443608 3.835762 4.311729 14 H 3.330356 3.757993 3.052517 4.000308 3.106771 15 H 2.738862 4.530421 3.983606 3.050408 2.562374 16 H 3.392690 4.893528 3.592343 2.428710 3.754664 11 12 13 14 15 11 H 0.000000 12 H 2.899591 0.000000 13 H 5.013558 3.787558 0.000000 14 H 4.321787 2.581151 1.811930 0.000000 15 H 3.783323 3.582890 2.868727 2.141190 0.000000 16 H 4.275797 4.544917 2.531514 3.016554 1.809501 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 -1.192961 1.120569 -0.107814 2 6 0 -1.370565 -0.150745 0.412451 3 6 0 -0.944591 -1.285846 -0.246715 4 6 0 1.192573 -1.120398 -0.110614 5 6 0 1.370632 0.147612 0.414851 6 6 0 0.944845 1.291317 -0.244926 7 1 0 -1.446994 1.972597 0.487552 8 1 0 -1.544092 -0.229772 1.471752 9 1 0 1.555963 0.225273 1.470580 10 1 0 0.901686 1.266491 -1.318273 11 1 0 1.094113 2.264006 0.175493 12 1 0 -1.276603 1.272973 -1.168080 13 1 0 -1.073579 -2.256685 0.190557 14 1 0 -0.886588 -1.274001 -1.320224 15 1 0 1.249433 -1.267938 -1.171644 16 1 0 1.427068 -1.987997 0.478887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5008006 3.7742186 2.3818424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.7120433465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.601426597 A.U. after 14 cycles Convg = 0.4916D-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 0.000995423 0.006599600 -0.003079209 2 6 0.000754749 -0.003760333 -0.003560024 3 6 -0.003158736 -0.001203872 0.002835661 4 6 -0.003004632 -0.004875706 0.002350758 5 6 -0.004447534 0.005377269 -0.000018794 6 6 0.008430107 0.001294479 -0.007178669 7 1 -0.000397944 -0.002282522 0.001852811 8 1 0.000316152 0.000283356 -0.000127229 9 1 0.000740849 -0.000813642 0.000898067 10 1 -0.001319768 0.001249064 0.001083655 11 1 0.001028212 -0.000516755 0.003008475 12 1 0.000777893 -0.000268217 -0.000196394 13 1 0.000740105 -0.001081269 0.000489663 14 1 0.001347886 -0.002905718 -0.000774611 15 1 -0.001045178 0.001686342 0.000802687 16 1 -0.001757584 0.001217924 0.001613151 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430107 RMS 0.002751251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007482505 RMS 0.001710776 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05898 0.00284 0.01460 0.01995 0.02102 Eigenvalues --- 0.02653 0.04036 0.04291 0.05184 0.05738 Eigenvalues --- 0.06350 0.06418 0.06525 0.06700 0.07412 Eigenvalues --- 0.07751 0.07872 0.08269 0.08304 0.08681 Eigenvalues --- 0.08804 0.09510 0.10862 0.15117 0.15208 Eigenvalues --- 0.15792 0.19122 0.22282 0.36024 0.36029 Eigenvalues --- 0.36031 0.36048 0.36057 0.36063 0.36072 Eigenvalues --- 0.36369 0.36372 0.36640 0.39464 0.41037 Eigenvalues --- 0.42401 0.480931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D4 1 0.62471 -0.47393 -0.15263 0.14632 -0.13720 D42 D20 D36 D17 D35 1 0.13635 -0.13516 0.12653 -0.12477 0.12182 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02971 0.12058 0.00210 -0.05898 2 R2 -0.57939 -0.47393 0.00201 0.00284 3 R3 0.00181 -0.01262 -0.00024 0.01460 4 R4 0.00181 0.00225 0.00109 0.01995 5 R5 0.00375 -0.11484 0.00090 0.02102 6 R6 -0.00007 0.00035 0.00105 0.02653 7 R7 0.46543 0.62471 0.00003 0.04036 8 R8 -0.00374 -0.00158 0.00159 0.04291 9 R9 -0.00297 -0.00278 -0.00077 0.05184 10 R10 -0.08791 -0.11347 -0.00290 0.05738 11 R11 -0.00325 -0.00273 -0.00157 0.06350 12 R12 -0.00347 -0.00209 -0.00068 0.06418 13 R13 0.05466 0.12140 -0.00127 0.06525 14 R14 -0.00026 0.00058 0.00354 0.06700 15 R15 0.00181 0.00279 0.00073 0.07412 16 R16 0.00182 -0.01372 0.00042 0.07751 17 A1 0.11040 0.08769 -0.00077 0.07872 18 A2 0.01754 -0.02847 0.00144 0.08269 19 A3 -0.03195 -0.04839 0.00169 0.08304 20 A4 -0.04887 0.03506 0.00170 0.08681 21 A5 -0.06734 0.09940 -0.00266 0.08804 22 A6 0.01209 -0.03483 0.00111 0.09510 23 A7 -0.00246 0.00442 0.00240 0.10862 24 A8 -0.03360 -0.01357 -0.00003 0.15117 25 A9 -0.02222 0.01316 -0.00006 0.15208 26 A10 0.02030 -0.11225 0.00113 0.15792 27 A11 0.00011 0.03446 -0.00051 0.19122 28 A12 0.03130 0.04112 -0.00671 0.22282 29 A13 -0.07174 -0.02072 -0.00063 0.36024 30 A14 -0.04663 -0.06259 -0.00001 0.36029 31 A15 0.01184 0.01235 0.00065 0.36031 32 A16 -0.12490 -0.09055 0.00009 0.36048 33 A17 -0.06731 -0.08631 0.00012 0.36057 34 A18 0.05095 -0.01500 0.00028 0.36063 35 A19 0.00240 0.04440 -0.00126 0.36072 36 A20 0.05297 0.03029 -0.00026 0.36369 37 A21 0.00818 0.01271 0.00078 0.36372 38 A22 0.03389 0.00659 0.00368 0.36640 39 A23 -0.03839 0.01237 -0.00334 0.39464 40 A24 0.00255 -0.01666 -0.00111 0.41037 41 A25 0.17701 0.09811 -0.00247 0.42401 42 A26 -0.02865 0.09115 -0.01061 0.48093 43 A27 -0.13882 0.03466 0.000001000.00000 44 A28 0.02966 -0.04042 0.000001000.00000 45 A29 -0.05245 -0.03541 0.000001000.00000 46 A30 0.01752 -0.03196 0.000001000.00000 47 D1 0.16728 -0.06105 0.000001000.00000 48 D2 -0.02639 -0.04562 0.000001000.00000 49 D3 0.14216 -0.15263 0.000001000.00000 50 D4 -0.05151 -0.13720 0.000001000.00000 51 D5 0.14359 0.09474 0.000001000.00000 52 D6 -0.05008 0.11017 0.000001000.00000 53 D7 -0.08896 -0.01422 0.000001000.00000 54 D8 -0.04029 -0.01846 0.000001000.00000 55 D9 -0.04457 -0.02716 0.000001000.00000 56 D10 -0.04440 0.00562 0.000001000.00000 57 D11 0.00427 0.00137 0.000001000.00000 58 D12 -0.00001 -0.00733 0.000001000.00000 59 D13 -0.05305 -0.00294 0.000001000.00000 60 D14 -0.00438 -0.00719 0.000001000.00000 61 D15 -0.00866 -0.01589 0.000001000.00000 62 D16 -0.14531 -0.03472 0.000001000.00000 63 D17 -0.22016 -0.12477 0.000001000.00000 64 D18 -0.11139 0.09304 0.000001000.00000 65 D19 0.05071 -0.04511 0.000001000.00000 66 D20 -0.02414 -0.13516 0.000001000.00000 67 D21 0.08462 0.08265 0.000001000.00000 68 D22 -0.05594 0.00304 0.000001000.00000 69 D23 -0.02782 -0.01111 0.000001000.00000 70 D24 -0.02590 -0.00549 0.000001000.00000 71 D25 -0.03594 0.01316 0.000001000.00000 72 D26 -0.00782 -0.00099 0.000001000.00000 73 D27 -0.00591 0.00463 0.000001000.00000 74 D28 -0.03285 0.01420 0.000001000.00000 75 D29 -0.00473 0.00005 0.000001000.00000 76 D30 -0.00282 0.00567 0.000001000.00000 77 D31 0.17828 0.05287 0.000001000.00000 78 D32 0.17144 0.05757 0.000001000.00000 79 D33 0.02457 -0.09071 0.000001000.00000 80 D34 0.01773 -0.08600 0.000001000.00000 81 D35 0.17874 0.12182 0.000001000.00000 82 D36 0.17190 0.12653 0.000001000.00000 83 D37 0.04029 0.04727 0.000001000.00000 84 D38 -0.03492 -0.10296 0.000001000.00000 85 D39 -0.02888 0.14632 0.000001000.00000 86 D40 0.05457 0.03730 0.000001000.00000 87 D41 -0.02064 -0.11292 0.000001000.00000 88 D42 -0.01460 0.13635 0.000001000.00000 RFO step: Lambda0=7.436698964D-05 Lambda=-2.17522476D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05368567 RMS(Int)= 0.00128703 Iteration 2 RMS(Cart)= 0.00155632 RMS(Int)= 0.00038217 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00038217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61743 -0.00255 0.00000 -0.00689 -0.00681 2.61062 R2 4.06101 0.00050 0.00000 -0.00165 -0.00165 4.05936 R3 2.02205 0.00288 0.00000 0.00780 0.00780 2.02985 R4 2.03037 -0.00044 0.00000 -0.00058 -0.00058 2.02979 R5 2.60783 -0.00478 0.00000 -0.00004 -0.00018 2.60765 R6 2.03396 0.00005 0.00000 0.00024 0.00024 2.03420 R7 4.05890 0.00487 0.00000 -0.00655 -0.00654 4.05236 R8 2.02683 0.00046 0.00000 0.00220 0.00220 2.02903 R9 2.03172 -0.00097 0.00000 -0.00177 -0.00177 2.02995 R10 2.61553 -0.00575 0.00000 -0.00540 -0.00527 2.61025 R11 2.02720 0.00038 0.00000 0.00232 0.00232 2.02952 R12 2.03111 -0.00109 0.00000 -0.00202 -0.00202 2.02909 R13 2.62166 -0.00748 0.00000 -0.01482 -0.01492 2.60674 R14 2.03085 0.00119 0.00000 0.00324 0.00324 2.03409 R15 2.03051 0.00015 0.00000 -0.00002 -0.00002 2.03049 R16 2.02223 0.00221 0.00000 0.00690 0.00690 2.02913 A1 1.79718 0.00078 0.00000 0.00966 0.00873 1.80591 A2 2.08452 -0.00073 0.00000 -0.00222 -0.00216 2.08236 A3 2.08390 0.00006 0.00000 -0.00347 -0.00342 2.08048 A4 1.78074 -0.00012 0.00000 -0.01011 -0.00944 1.77130 A5 1.57401 0.00035 0.00000 0.01166 0.01170 1.58570 A6 2.00165 0.00019 0.00000 0.00015 0.00011 2.00176 A7 2.13646 -0.00341 0.00000 -0.01261 -0.01329 2.12316 A8 2.04625 0.00154 0.00000 0.00438 0.00464 2.05089 A9 2.04820 0.00145 0.00000 0.00223 0.00234 2.05054 A10 1.78596 0.00021 0.00000 0.01564 0.01436 1.80032 A11 2.10909 -0.00066 0.00000 -0.01414 -0.01439 2.09470 A12 2.07661 -0.00059 0.00000 -0.00602 -0.00658 2.07004 A13 1.73509 0.00106 0.00000 0.02211 0.02276 1.75785 A14 1.57954 0.00114 0.00000 0.01912 0.01963 1.59917 A15 2.00814 0.00021 0.00000 -0.00489 -0.00567 2.00247 A16 1.79531 0.00144 0.00000 0.01320 0.01230 1.80761 A17 1.55027 0.00090 0.00000 0.03459 0.03477 1.58504 A18 1.76161 0.00074 0.00000 0.00878 0.00948 1.77109 A19 2.08827 -0.00025 0.00000 -0.00861 -0.00919 2.07908 A20 2.09812 -0.00155 0.00000 -0.01422 -0.01452 2.08360 A21 2.00412 0.00047 0.00000 -0.00206 -0.00279 2.00134 A22 2.13557 -0.00369 0.00000 -0.01303 -0.01377 2.12180 A23 2.05031 0.00162 0.00000 0.00200 0.00210 2.05241 A24 2.04940 0.00165 0.00000 0.00170 0.00174 2.05114 A25 1.78183 0.00247 0.00000 0.01859 0.01743 1.79926 A26 1.59274 0.00010 0.00000 0.00521 0.00535 1.59809 A27 1.75780 -0.00073 0.00000 0.00053 0.00119 1.75899 A28 2.05821 0.00028 0.00000 0.01161 0.01137 2.06959 A29 2.11728 -0.00163 0.00000 -0.02293 -0.02268 2.09460 A30 2.00320 0.00050 0.00000 0.00047 0.00034 2.00354 D1 -1.07347 -0.00006 0.00000 -0.02775 -0.02710 -1.10056 D2 1.71706 -0.00108 0.00000 -0.04657 -0.04622 1.67083 D3 -3.02923 -0.00011 0.00000 -0.02090 -0.02044 -3.04967 D4 -0.23871 -0.00113 0.00000 -0.03972 -0.03957 -0.27827 D5 0.63129 0.00085 0.00000 -0.00916 -0.00902 0.62227 D6 -2.86137 -0.00017 0.00000 -0.02798 -0.02815 -2.88952 D7 -0.14418 0.00005 0.00000 0.07977 0.07997 -0.06421 D8 1.93160 0.00071 0.00000 0.09576 0.09588 2.02748 D9 -2.33547 0.00116 0.00000 0.09746 0.09756 -2.23791 D10 2.02668 -0.00049 0.00000 0.07703 0.07715 2.10383 D11 -2.18073 0.00018 0.00000 0.09302 0.09306 -2.08766 D12 -0.16461 0.00063 0.00000 0.09472 0.09474 -0.06987 D13 -2.24375 -0.00022 0.00000 0.07890 0.07898 -2.16477 D14 -0.16798 0.00044 0.00000 0.09489 0.09490 -0.07308 D15 1.84814 0.00089 0.00000 0.09658 0.09658 1.94471 D16 1.21289 -0.00152 0.00000 -0.05215 -0.05226 1.16063 D17 3.11522 -0.00034 0.00000 -0.01977 -0.02029 3.09493 D18 -0.48956 -0.00282 0.00000 -0.08215 -0.08189 -0.57145 D19 -1.57726 -0.00052 0.00000 -0.03372 -0.03357 -1.61083 D20 0.32506 0.00066 0.00000 -0.00134 -0.00160 0.32346 D21 3.00347 -0.00182 0.00000 -0.06371 -0.06320 2.94027 D22 -0.14282 0.00055 0.00000 0.08021 0.08050 -0.06231 D23 -2.24050 0.00043 0.00000 0.07893 0.07900 -2.16150 D24 2.03428 -0.00028 0.00000 0.07339 0.07343 2.10771 D25 -2.31789 0.00079 0.00000 0.08160 0.08183 -2.23606 D26 1.86761 0.00067 0.00000 0.08032 0.08032 1.94794 D27 -0.14080 -0.00004 0.00000 0.07479 0.07476 -0.06604 D28 1.94914 0.00027 0.00000 0.08103 0.08119 2.03033 D29 -0.14854 0.00015 0.00000 0.07975 0.07968 -0.06886 D30 -2.15695 -0.00056 0.00000 0.07421 0.07412 -2.08283 D31 -1.07582 0.00013 0.00000 -0.02756 -0.02709 -1.10291 D32 1.72950 -0.00092 0.00000 -0.05879 -0.05858 1.67092 D33 0.60093 0.00198 0.00000 0.01886 0.01876 0.61970 D34 -2.87693 0.00093 0.00000 -0.01237 -0.01273 -2.88966 D35 -3.01286 -0.00109 0.00000 -0.04125 -0.04069 -3.05355 D36 -0.20754 -0.00214 0.00000 -0.07248 -0.07218 -0.27972 D37 1.21378 -0.00067 0.00000 -0.05198 -0.05213 1.16165 D38 -0.49642 -0.00227 0.00000 -0.07195 -0.07197 -0.56839 D39 -3.13799 -0.00052 0.00000 -0.04824 -0.04863 3.09656 D40 -1.59171 0.00038 0.00000 -0.02083 -0.02073 -1.61244 D41 2.98128 -0.00121 0.00000 -0.04080 -0.04057 2.94071 D42 0.33971 0.00053 0.00000 -0.01708 -0.01723 0.32248 Item Value Threshold Converged? Maximum Force 0.007483 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.147175 0.001800 NO RMS Displacement 0.053450 0.001200 NO Predicted change in Energy=-1.243278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130888 -2.431302 0.667304 2 6 0 -0.798653 -2.285297 0.332159 3 6 0 -0.387011 -1.374585 -0.619313 4 6 0 -0.835399 0.515755 0.288474 5 6 0 -1.455357 0.167622 1.472708 6 6 0 -2.653548 -0.515716 1.486923 7 1 0 -2.401626 -3.089356 1.471956 8 1 0 -0.066645 -2.624376 1.044859 9 1 0 -0.847194 0.123748 2.359749 10 1 0 -3.357187 -0.335986 0.695016 11 1 0 -3.092856 -0.810152 2.421427 12 1 0 -2.878145 -2.326090 -0.097067 13 1 0 0.658953 -1.252382 -0.828830 14 1 0 -1.038623 -1.166021 -1.447455 15 1 0 -1.438771 0.795024 -0.554954 16 1 0 0.134944 0.974624 0.316886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381482 0.000000 3 C 2.411046 1.379908 0.000000 4 C 3.241443 2.801634 2.144415 0.000000 5 C 2.803466 2.783688 2.810039 1.381287 0.000000 6 C 2.148119 2.811678 3.211086 2.409539 1.379425 7 H 1.074150 2.124894 3.372317 4.104940 3.391656 8 H 2.107350 1.076453 2.105726 3.320170 3.147511 9 H 3.322728 3.149123 3.366242 2.108076 1.076396 10 H 2.427947 3.236909 3.410000 2.692612 2.115511 11 H 2.574968 3.435763 4.109293 3.376927 2.130144 12 H 1.074116 2.123720 2.717325 3.521014 3.272173 13 H 3.378089 2.130592 1.073718 2.570557 3.432752 14 H 2.695586 2.115984 1.074205 2.425515 3.237224 15 H 3.518823 3.268807 2.411959 1.073974 2.122574 16 H 4.105742 3.391006 2.582187 1.073747 2.125143 6 7 8 9 10 6 C 0.000000 7 H 2.585984 0.000000 8 H 3.366590 2.418833 0.000000 9 H 2.105624 3.678108 3.144897 0.000000 10 H 1.074489 3.016253 4.023281 3.046762 0.000000 11 H 1.073771 2.563995 3.787387 2.432894 1.809751 12 H 2.415972 1.808723 3.049180 4.020250 2.194856 13 H 4.108290 4.246791 2.433017 3.785399 4.392183 14 H 3.411957 3.752327 3.046829 4.024294 3.264181 15 H 2.713481 4.485963 4.016768 3.048945 2.553807 16 H 3.371318 4.927911 3.677415 2.421130 3.749088 11 12 13 14 15 11 H 0.000000 12 H 2.947369 0.000000 13 H 4.983554 3.768208 0.000000 14 H 4.394857 2.559912 1.808845 0.000000 15 H 3.764496 3.467392 2.944032 2.191432 0.000000 16 H 4.246553 4.488293 2.558672 3.012062 1.808021 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 -1.108173 1.183902 -0.148838 2 6 0 -1.391266 -0.045539 0.414035 3 6 0 -1.036836 -1.225371 -0.207673 4 6 0 1.106359 -1.183122 -0.148930 5 6 0 1.390937 0.045382 0.414760 6 6 0 1.038742 1.224742 -0.208043 7 1 0 -1.323949 2.078272 0.405546 8 1 0 -1.570067 -0.077261 1.475060 9 1 0 1.571017 0.077559 1.475497 10 1 0 1.037823 1.258519 -1.282001 11 1 0 1.235090 2.165008 0.271886 12 1 0 -1.155738 1.295093 -1.216124 13 1 0 -1.231276 -2.165448 0.273283 14 1 0 -1.037191 -1.261242 -1.281278 15 1 0 1.153065 -1.291842 -1.216365 16 1 0 1.322649 -2.078628 0.402631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5421038 3.7439351 2.3775217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.7659771626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602645262 A.U. after 13 cycles Convg = 0.2025D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213333 -0.000097743 0.000554492 2 6 -0.000430167 -0.000319390 0.000690932 3 6 0.000317684 0.001049738 -0.000437591 4 6 0.000913067 -0.000427151 -0.001033517 5 6 0.000103794 0.000010761 0.000371291 6 6 -0.000734644 -0.000354200 0.000092304 7 1 -0.000373573 -0.000021076 -0.000238428 8 1 -0.000059602 0.000054234 -0.000052974 9 1 0.000009342 -0.000013123 -0.000102718 10 1 -0.000275140 -0.000114821 0.000345212 11 1 0.000283792 -0.000301053 0.000045594 12 1 0.000250858 0.000298746 -0.000072616 13 1 0.000132334 0.000012302 0.000349594 14 1 0.000219551 -0.000023637 -0.000362787 15 1 -0.000262950 -0.000056653 0.000123158 16 1 0.000118986 0.000303066 -0.000271948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049738 RMS 0.000375597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001145333 RMS 0.000266188 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05925 0.00226 0.01440 0.01684 0.02055 Eigenvalues --- 0.02576 0.04132 0.04232 0.05273 0.05684 Eigenvalues --- 0.06334 0.06482 0.06603 0.06792 0.07362 Eigenvalues --- 0.07760 0.07870 0.08226 0.08291 0.08671 Eigenvalues --- 0.08831 0.09597 0.11009 0.15000 0.15044 Eigenvalues --- 0.15924 0.19128 0.22384 0.36021 0.36029 Eigenvalues --- 0.36032 0.36048 0.36056 0.36062 0.36073 Eigenvalues --- 0.36368 0.36372 0.36638 0.39595 0.41006 Eigenvalues --- 0.42368 0.482521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D39 D42 1 0.61877 -0.48247 -0.14794 0.14511 0.13645 D4 D20 D36 D35 D17 1 -0.13424 -0.13187 0.12704 0.12428 -0.12343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02535 0.12036 -0.00041 -0.05925 2 R2 -0.58318 -0.48247 0.00101 0.00226 3 R3 0.00225 -0.01180 -0.00006 0.01440 4 R4 0.00172 0.00206 -0.00030 0.01684 5 R5 -0.00211 -0.11488 -0.00002 0.02055 6 R6 -0.00006 0.00038 0.00005 0.02576 7 R7 0.46503 0.61877 -0.00002 0.04132 8 R8 -0.00367 -0.00159 -0.00006 0.04232 9 R9 -0.00314 -0.00283 -0.00011 0.05273 10 R10 -0.08618 -0.11439 -0.00011 0.05684 11 R11 -0.00317 -0.00274 -0.00005 0.06334 12 R12 -0.00366 -0.00229 -0.00005 0.06482 13 R13 0.05229 0.12031 -0.00005 0.06603 14 R14 -0.00007 0.00056 -0.00011 0.06792 15 R15 0.00177 0.00264 0.00012 0.07362 16 R16 0.00221 -0.01272 0.00004 0.07760 17 A1 0.11757 0.09014 0.00001 0.07870 18 A2 0.01320 -0.03063 0.00013 0.08226 19 A3 -0.03003 -0.04854 0.00008 0.08291 20 A4 -0.04953 0.03299 -0.00014 0.08671 21 A5 -0.06828 0.09961 0.00022 0.08831 22 A6 0.01194 -0.03520 -0.00038 0.09597 23 A7 -0.00169 0.00707 -0.00025 0.11009 24 A8 -0.03563 -0.01466 -0.00016 0.15000 25 A9 -0.02443 0.01138 -0.00012 0.15044 26 A10 0.02519 -0.11170 -0.00011 0.15924 27 A11 0.00046 0.03774 -0.00012 0.19128 28 A12 0.03186 0.04593 0.00100 0.22384 29 A13 -0.07124 -0.02209 -0.00013 0.36021 30 A14 -0.04901 -0.06362 -0.00002 0.36029 31 A15 0.01505 0.01685 -0.00004 0.36032 32 A16 -0.12309 -0.09073 -0.00007 0.36048 33 A17 -0.06682 -0.08702 0.00010 0.36056 34 A18 0.04928 -0.01752 0.00008 0.36062 35 A19 0.00726 0.04759 0.00023 0.36073 36 A20 0.05448 0.03530 -0.00014 0.36368 37 A21 0.00969 0.01715 -0.00003 0.36372 38 A22 0.02773 0.00203 -0.00006 0.36638 39 A23 -0.03791 0.01460 0.00039 0.39595 40 A24 0.00656 -0.01475 -0.00037 0.41006 41 A25 0.18153 0.09823 -0.00010 0.42368 42 A26 -0.03096 0.09096 0.00177 0.48252 43 A27 -0.13608 0.03444 0.000001000.00000 44 A28 0.02470 -0.04489 0.000001000.00000 45 A29 -0.05124 -0.03471 0.000001000.00000 46 A30 0.01773 -0.03360 0.000001000.00000 47 D1 0.16513 -0.05861 0.000001000.00000 48 D2 -0.02787 -0.04491 0.000001000.00000 49 D3 0.13816 -0.14794 0.000001000.00000 50 D4 -0.05484 -0.13424 0.000001000.00000 51 D5 0.14472 0.09845 0.000001000.00000 52 D6 -0.04829 0.11215 0.000001000.00000 53 D7 -0.07750 -0.01317 0.000001000.00000 54 D8 -0.03067 -0.01784 0.000001000.00000 55 D9 -0.03598 -0.02770 0.000001000.00000 56 D10 -0.03605 0.00389 0.000001000.00000 57 D11 0.01078 -0.00078 0.000001000.00000 58 D12 0.00548 -0.01064 0.000001000.00000 59 D13 -0.04524 -0.00539 0.000001000.00000 60 D14 0.00159 -0.01006 0.000001000.00000 61 D15 -0.00372 -0.01992 0.000001000.00000 62 D16 -0.15144 -0.03464 0.000001000.00000 63 D17 -0.22223 -0.12343 0.000001000.00000 64 D18 -0.11863 0.09172 0.000001000.00000 65 D19 0.04379 -0.04309 0.000001000.00000 66 D20 -0.02700 -0.13187 0.000001000.00000 67 D21 0.07660 0.08328 0.000001000.00000 68 D22 -0.05238 -0.00456 0.000001000.00000 69 D23 -0.02134 -0.01477 0.000001000.00000 70 D24 -0.02135 -0.01027 0.000001000.00000 71 D25 -0.03324 0.00675 0.000001000.00000 72 D26 -0.00220 -0.00346 0.000001000.00000 73 D27 -0.00220 0.00104 0.000001000.00000 74 D28 -0.02903 0.00638 0.000001000.00000 75 D29 0.00201 -0.00383 0.000001000.00000 76 D30 0.00200 0.00068 0.000001000.00000 77 D31 0.17996 0.05581 0.000001000.00000 78 D32 0.16972 0.05858 0.000001000.00000 79 D33 0.02885 -0.08664 0.000001000.00000 80 D34 0.01861 -0.08388 0.000001000.00000 81 D35 0.17865 0.12428 0.000001000.00000 82 D36 0.16841 0.12704 0.000001000.00000 83 D37 0.03467 0.04904 0.000001000.00000 84 D38 -0.04359 -0.10199 0.000001000.00000 85 D39 -0.03068 0.14511 0.000001000.00000 86 D40 0.05386 0.04038 0.000001000.00000 87 D41 -0.02441 -0.11064 0.000001000.00000 88 D42 -0.01149 0.13645 0.000001000.00000 RFO step: Lambda0=2.865123857D-06 Lambda=-4.04966351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04835453 RMS(Int)= 0.00093626 Iteration 2 RMS(Cart)= 0.00121111 RMS(Int)= 0.00028206 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00028206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 0.00033 0.00000 0.00291 0.00282 2.61344 R2 4.05936 -0.00043 0.00000 -0.03632 -0.03632 4.02303 R3 2.02985 -0.00007 0.00000 -0.00127 -0.00127 2.02858 R4 2.02979 -0.00009 0.00000 0.00002 0.00002 2.02980 R5 2.60765 0.00108 0.00000 0.00443 0.00452 2.61217 R6 2.03420 -0.00009 0.00000 -0.00069 -0.00069 2.03351 R7 4.05236 -0.00063 0.00000 -0.01284 -0.01283 4.03953 R8 2.02903 0.00006 0.00000 0.00074 0.00074 2.02978 R9 2.02995 0.00014 0.00000 0.00053 0.00053 2.03048 R10 2.61025 0.00115 0.00000 0.00223 0.00214 2.61239 R11 2.02952 0.00004 0.00000 0.00064 0.00064 2.03016 R12 2.02909 0.00023 0.00000 0.00139 0.00139 2.03048 R13 2.60674 0.00086 0.00000 0.00951 0.00960 2.61634 R14 2.03409 -0.00008 0.00000 -0.00045 -0.00045 2.03365 R15 2.03049 -0.00009 0.00000 -0.00085 -0.00085 2.02964 R16 2.02913 0.00001 0.00000 -0.00011 -0.00011 2.02902 A1 1.80591 -0.00011 0.00000 -0.00022 -0.00131 1.80461 A2 2.08236 0.00008 0.00000 0.00788 0.00811 2.09048 A3 2.08048 0.00001 0.00000 -0.00958 -0.00958 2.07090 A4 1.77130 -0.00001 0.00000 -0.00552 -0.00507 1.76623 A5 1.58570 0.00000 0.00000 0.01276 0.01314 1.59884 A6 2.00176 -0.00003 0.00000 -0.00219 -0.00226 1.99949 A7 2.12316 0.00055 0.00000 0.00382 0.00341 2.12658 A8 2.05089 -0.00030 0.00000 -0.00291 -0.00280 2.04809 A9 2.05054 -0.00022 0.00000 -0.00169 -0.00148 2.04906 A10 1.80032 -0.00009 0.00000 0.00349 0.00271 1.80304 A11 2.09470 0.00002 0.00000 -0.00776 -0.00774 2.08696 A12 2.07004 -0.00001 0.00000 0.00635 0.00651 2.07654 A13 1.75785 -0.00005 0.00000 0.00614 0.00668 1.76454 A14 1.59917 0.00016 0.00000 -0.00410 -0.00407 1.59510 A15 2.00247 -0.00002 0.00000 -0.00121 -0.00125 2.00121 A16 1.80761 -0.00025 0.00000 -0.00497 -0.00599 1.80162 A17 1.58504 0.00017 0.00000 0.01135 0.01168 1.59672 A18 1.77109 0.00009 0.00000 -0.00758 -0.00714 1.76395 A19 2.07908 -0.00001 0.00000 -0.00580 -0.00582 2.07326 A20 2.08360 0.00005 0.00000 0.00666 0.00691 2.09051 A21 2.00134 -0.00004 0.00000 -0.00029 -0.00034 2.00100 A22 2.12180 0.00056 0.00000 0.00588 0.00528 2.12709 A23 2.05241 -0.00036 0.00000 -0.00564 -0.00544 2.04697 A24 2.05114 -0.00018 0.00000 -0.00236 -0.00207 2.04906 A25 1.79926 -0.00021 0.00000 0.00765 0.00680 1.80606 A26 1.59809 0.00013 0.00000 -0.00050 -0.00043 1.59766 A27 1.75899 -0.00013 0.00000 0.00602 0.00655 1.76554 A28 2.06959 0.00003 0.00000 0.00437 0.00445 2.07404 A29 2.09460 0.00016 0.00000 -0.00627 -0.00623 2.08837 A30 2.00354 -0.00008 0.00000 -0.00475 -0.00482 1.99872 D1 -1.10056 -0.00012 0.00000 -0.03644 -0.03626 -1.13682 D2 1.67083 -0.00007 0.00000 -0.03920 -0.03925 1.63158 D3 -3.04967 -0.00007 0.00000 -0.03320 -0.03292 -3.08259 D4 -0.27827 -0.00002 0.00000 -0.03597 -0.03591 -0.31418 D5 0.62227 -0.00019 0.00000 -0.02451 -0.02457 0.59770 D6 -2.88952 -0.00014 0.00000 -0.02727 -0.02756 -2.91708 D7 -0.06421 0.00020 0.00000 0.07643 0.07637 0.01216 D8 2.02748 0.00023 0.00000 0.08209 0.08202 2.10951 D9 -2.23791 0.00016 0.00000 0.07784 0.07778 -2.16013 D10 2.10383 0.00024 0.00000 0.08269 0.08265 2.18648 D11 -2.08766 0.00028 0.00000 0.08835 0.08830 -1.99936 D12 -0.06987 0.00021 0.00000 0.08410 0.08406 0.01419 D13 -2.16477 0.00021 0.00000 0.08278 0.08277 -2.08200 D14 -0.07308 0.00024 0.00000 0.08844 0.08842 0.01534 D15 1.94471 0.00017 0.00000 0.08419 0.08418 2.02889 D16 1.16063 0.00003 0.00000 -0.03542 -0.03589 1.12474 D17 3.09493 -0.00010 0.00000 -0.02894 -0.02931 3.06562 D18 -0.57145 -0.00011 0.00000 -0.03469 -0.03481 -0.60626 D19 -1.61083 -0.00001 0.00000 -0.03241 -0.03263 -1.64347 D20 0.32346 -0.00013 0.00000 -0.02593 -0.02606 0.29741 D21 2.94027 -0.00014 0.00000 -0.03168 -0.03155 2.90872 D22 -0.06231 0.00017 0.00000 0.07311 0.07294 0.01062 D23 -2.16150 0.00018 0.00000 0.07666 0.07661 -2.08489 D24 2.10771 0.00017 0.00000 0.07518 0.07511 2.18282 D25 -2.23606 0.00021 0.00000 0.07773 0.07760 -2.15846 D26 1.94794 0.00021 0.00000 0.08128 0.08127 2.02921 D27 -0.06604 0.00020 0.00000 0.07980 0.07977 0.01373 D28 2.03033 0.00020 0.00000 0.07913 0.07899 2.10932 D29 -0.06886 0.00020 0.00000 0.08268 0.08267 0.01381 D30 -2.08283 0.00019 0.00000 0.08120 0.08117 -2.00167 D31 -1.10291 -0.00008 0.00000 -0.03028 -0.03010 -1.13301 D32 1.67092 -0.00009 0.00000 -0.03735 -0.03739 1.63353 D33 0.61970 -0.00003 0.00000 -0.02165 -0.02170 0.59800 D34 -2.88966 -0.00004 0.00000 -0.02873 -0.02899 -2.91865 D35 -3.05355 -0.00004 0.00000 -0.02057 -0.02030 -3.07385 D36 -0.27972 -0.00005 0.00000 -0.02765 -0.02759 -0.30731 D37 1.16165 -0.00002 0.00000 -0.03727 -0.03769 1.12396 D38 -0.56839 -0.00005 0.00000 -0.04259 -0.04268 -0.61107 D39 3.09656 -0.00025 0.00000 -0.02731 -0.02767 3.06889 D40 -1.61244 0.00003 0.00000 -0.02954 -0.02972 -1.64216 D41 2.94071 -0.00001 0.00000 -0.03485 -0.03471 2.90600 D42 0.32248 -0.00021 0.00000 -0.01957 -0.01970 0.30277 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.140843 0.001800 NO RMS Displacement 0.048347 0.001200 NO Predicted change in Energy=-2.274056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.151492 -2.411633 0.643973 2 6 0 -0.808439 -2.283807 0.339864 3 6 0 -0.356586 -1.376193 -0.599721 4 6 0 -0.859331 0.514693 0.261236 5 6 0 -1.447868 0.168456 1.463244 6 6 0 -2.640239 -0.533036 1.518162 7 1 0 -2.460821 -3.088393 1.417711 8 1 0 -0.100572 -2.633656 1.070959 9 1 0 -0.813263 0.135310 2.331747 10 1 0 -3.386408 -0.345709 0.768692 11 1 0 -3.031581 -0.841901 2.469116 12 1 0 -2.872744 -2.269015 -0.139097 13 1 0 0.699268 -1.257530 -0.757231 14 1 0 -0.964092 -1.174313 -1.462682 15 1 0 -1.491010 0.758059 -0.572975 16 1 0 0.097173 1.004177 0.256846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382972 0.000000 3 C 2.416733 1.382301 0.000000 4 C 3.221731 2.800067 2.137627 0.000000 5 C 2.796990 2.772083 2.798689 1.382418 0.000000 6 C 2.128897 2.794472 3.226672 2.418518 1.384506 7 H 1.073480 2.130605 3.380750 4.109068 3.411043 8 H 2.106629 1.076090 2.106639 3.338184 3.133835 9 H 3.335620 3.133648 3.329670 2.105486 1.076159 10 H 2.410107 3.253620 3.480557 2.717337 2.122429 11 H 2.563155 3.399289 4.105950 3.381383 2.130903 12 H 1.074124 2.119193 2.709310 3.458776 3.246388 13 H 3.379668 2.128390 1.074112 2.570463 3.402078 14 H 2.716408 2.122352 1.074486 2.415700 3.255473 15 H 3.458923 3.248404 2.417161 1.074315 2.120302 16 H 4.107812 3.411432 2.570169 1.074483 2.130957 6 7 8 9 10 6 C 0.000000 7 H 2.563616 0.000000 8 H 3.326034 2.428538 0.000000 9 H 2.108661 3.733922 3.124850 0.000000 10 H 1.074041 2.966522 4.015319 3.048868 0.000000 11 H 1.073713 2.545181 3.708914 2.427911 1.806529 12 H 2.411263 1.806852 3.046660 4.015883 2.187931 13 H 4.105436 4.250717 2.423994 3.710733 4.455626 14 H 3.479386 3.768364 3.048718 4.016908 3.396061 15 H 2.713025 4.438306 4.017408 3.047058 2.571168 16 H 3.383396 4.963877 3.733057 2.426734 3.770877 11 12 13 14 15 11 H 0.000000 12 H 2.977357 0.000000 13 H 4.949878 3.763570 0.000000 14 H 4.454665 2.567723 1.808687 0.000000 15 H 3.766636 3.355684 2.982259 2.191639 0.000000 16 H 4.253381 4.437450 2.550723 2.971342 1.808730 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 -1.061000 1.210002 -0.183068 2 6 0 -1.385563 0.005239 0.413437 3 6 0 -1.072507 -1.206684 -0.173074 4 6 0 1.065091 -1.210595 -0.183570 5 6 0 1.386499 -0.005611 0.412910 6 6 0 1.067870 1.207896 -0.172524 7 1 0 -1.271073 2.131002 0.326823 8 1 0 -1.561834 0.010861 1.474977 9 1 0 1.562931 -0.012234 1.474487 10 1 0 1.102106 1.291539 -1.242756 11 1 0 1.273959 2.121464 0.352624 12 1 0 -1.085745 1.277277 -1.254797 13 1 0 -1.278390 -2.119622 0.354062 14 1 0 -1.104030 -1.290358 -1.243833 15 1 0 1.087552 -1.279557 -1.255434 16 1 0 1.272183 -2.131851 0.329182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5215946 3.7780246 2.3836124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.8818665159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602772078 A.U. after 12 cycles Convg = 0.6486D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377027 0.001230780 -0.000845698 2 6 0.000610720 -0.000238094 -0.001394452 3 6 -0.000656602 -0.002044952 0.000741615 4 6 -0.001782672 0.000428505 0.001983330 5 6 -0.000272650 0.000895995 -0.000768351 6 6 0.001686731 0.000281335 -0.001055860 7 1 0.000284821 -0.000147901 0.000434095 8 1 0.000217173 0.000003360 0.000156667 9 1 0.000002432 -0.000150668 0.000248730 10 1 -0.000044564 0.000275028 -0.000213658 11 1 0.000207757 0.000237531 0.000369027 12 1 -0.000155996 -0.000234401 -0.000241317 13 1 -0.000122197 -0.000083111 0.000037136 14 1 -0.000060198 0.000007215 0.000323979 15 1 0.000052907 -0.000084967 -0.000074883 16 1 -0.000344688 -0.000375655 0.000299642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044952 RMS 0.000709349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002390847 RMS 0.000521707 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06015 0.00299 0.01416 0.01458 0.02049 Eigenvalues --- 0.02516 0.04086 0.04164 0.05294 0.05685 Eigenvalues --- 0.06304 0.06490 0.06636 0.06809 0.07333 Eigenvalues --- 0.07723 0.07876 0.08233 0.08281 0.08668 Eigenvalues --- 0.08830 0.09584 0.11023 0.14992 0.15026 Eigenvalues --- 0.15918 0.19171 0.22573 0.36024 0.36030 Eigenvalues --- 0.36032 0.36050 0.36058 0.36063 0.36079 Eigenvalues --- 0.36372 0.36374 0.36637 0.39594 0.41002 Eigenvalues --- 0.42365 0.486171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D42 1 0.58182 -0.51679 -0.14705 -0.14470 0.14190 D39 D38 D17 D41 D35 1 0.13864 -0.12851 -0.12653 -0.12525 0.12430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03688 0.12190 0.00114 -0.06015 2 R2 -0.53056 -0.51679 -0.00018 0.00299 3 R3 0.00223 -0.01140 -0.00007 0.01416 4 R4 0.00181 0.00380 -0.00004 0.01458 5 R5 -0.04222 -0.11587 0.00001 0.02049 6 R6 -0.00007 0.00114 -0.00003 0.02516 7 R7 0.45202 0.58182 -0.00022 0.04086 8 R8 -0.00320 -0.00161 0.00030 0.04164 9 R9 -0.00272 -0.00295 0.00012 0.05294 10 R10 -0.03992 -0.11712 0.00031 0.05685 11 R11 -0.00274 -0.00229 0.00017 0.06304 12 R12 -0.00317 -0.00273 0.00008 0.06490 13 R13 0.03516 0.12006 0.00003 0.06636 14 R14 -0.00006 0.00107 0.00026 0.06809 15 R15 0.00180 0.00372 0.00031 0.07333 16 R16 0.00225 -0.01232 0.00015 0.07723 17 A1 0.16487 0.09701 -0.00002 0.07876 18 A2 -0.02545 -0.03195 -0.00009 0.08233 19 A3 -0.00286 -0.05307 -0.00005 0.08281 20 A4 -0.04714 0.03632 0.00018 0.08668 21 A5 -0.11062 0.10720 -0.00050 0.08830 22 A6 0.01976 -0.04018 0.00044 0.09584 23 A7 0.03163 0.00357 0.00055 0.11023 24 A8 0.00848 -0.01390 0.00030 0.14992 25 A9 -0.06781 0.01043 0.00015 0.15026 26 A10 0.00263 -0.10175 0.00012 0.15918 27 A11 0.01671 0.03364 0.00010 0.19171 28 A12 0.01293 0.04638 -0.00222 0.22573 29 A13 0.02630 -0.01686 0.00017 0.36024 30 A14 -0.12458 -0.06486 0.00007 0.36030 31 A15 0.01639 0.01437 0.00011 0.36032 32 A16 -0.02715 -0.08423 0.00014 0.36050 33 A17 -0.11723 -0.08347 -0.00016 0.36058 34 A18 0.03919 -0.01431 -0.00010 0.36063 35 A19 0.01675 0.04445 -0.00050 0.36079 36 A20 0.01821 0.03398 -0.00002 0.36372 37 A21 0.01663 0.01426 0.00028 0.36374 38 A22 0.03546 -0.00715 0.00044 0.36637 39 A23 -0.06911 0.01766 -0.00085 0.39594 40 A24 0.00576 -0.01284 0.00059 0.41002 41 A25 0.18294 0.10591 0.00007 0.42365 42 A26 -0.11003 0.09693 -0.00382 0.48617 43 A27 -0.06790 0.03891 0.000001000.00000 44 A28 -0.00866 -0.04925 0.000001000.00000 45 A29 -0.02370 -0.03796 0.000001000.00000 46 A30 0.02447 -0.03865 0.000001000.00000 47 D1 0.14776 -0.04834 0.000001000.00000 48 D2 0.04963 -0.04599 0.000001000.00000 49 D3 0.10203 -0.14705 0.000001000.00000 50 D4 0.00390 -0.14470 0.000001000.00000 51 D5 0.11332 0.11883 0.000001000.00000 52 D6 0.01518 0.12118 0.000001000.00000 53 D7 0.00476 -0.00138 0.000001000.00000 54 D8 -0.00532 -0.00628 0.000001000.00000 55 D9 -0.01399 -0.01878 0.000001000.00000 56 D10 0.02329 0.01803 0.000001000.00000 57 D11 0.01321 0.01313 0.000001000.00000 58 D12 0.00454 0.00063 0.000001000.00000 59 D13 0.01195 0.00623 0.000001000.00000 60 D14 0.00188 0.00133 0.000001000.00000 61 D15 -0.00679 -0.01117 0.000001000.00000 62 D16 -0.23500 -0.05024 0.000001000.00000 63 D17 -0.19253 -0.12653 0.000001000.00000 64 D18 -0.09264 0.07262 0.000001000.00000 65 D19 -0.15230 -0.04766 0.000001000.00000 66 D20 -0.10983 -0.12395 0.000001000.00000 67 D21 -0.00994 0.07520 0.000001000.00000 68 D22 0.00183 -0.00035 0.000001000.00000 69 D23 0.02250 -0.00870 0.000001000.00000 70 D24 0.02750 -0.00248 0.000001000.00000 71 D25 -0.02869 0.01021 0.000001000.00000 72 D26 -0.00801 0.00187 0.000001000.00000 73 D27 -0.00301 0.00809 0.000001000.00000 74 D28 -0.02015 0.01235 0.000001000.00000 75 D29 0.00052 0.00400 0.000001000.00000 76 D30 0.00552 0.01023 0.000001000.00000 77 D31 0.23544 0.06321 0.000001000.00000 78 D32 0.15200 0.05375 0.000001000.00000 79 D33 0.08563 -0.07142 0.000001000.00000 80 D34 0.00218 -0.08088 0.000001000.00000 81 D35 0.19712 0.12430 0.000001000.00000 82 D36 0.11368 0.11484 0.000001000.00000 83 D37 -0.13588 0.03363 0.000001000.00000 84 D38 -0.11146 -0.12851 0.000001000.00000 85 D39 -0.10286 0.13864 0.000001000.00000 86 D40 -0.03711 0.03689 0.000001000.00000 87 D41 -0.01269 -0.12525 0.000001000.00000 88 D42 -0.00408 0.14190 0.000001000.00000 RFO step: Lambda0=2.146546235D-05 Lambda=-8.46400738D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00816475 RMS(Int)= 0.00002837 Iteration 2 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61344 -0.00071 0.00000 -0.00320 -0.00321 2.61023 R2 4.02303 0.00031 0.00000 0.01915 0.01915 4.04218 R3 2.02858 0.00032 0.00000 0.00109 0.00109 2.02968 R4 2.02980 0.00025 0.00000 0.00043 0.00043 2.03023 R5 2.61217 -0.00217 0.00000 -0.00162 -0.00161 2.61056 R6 2.03351 0.00025 0.00000 0.00067 0.00067 2.03418 R7 4.03953 0.00145 0.00000 0.00012 0.00012 4.03965 R8 2.02978 -0.00013 0.00000 -0.00035 -0.00035 2.02943 R9 2.03048 -0.00022 0.00000 -0.00038 -0.00038 2.03010 R10 2.61239 -0.00239 0.00000 -0.00189 -0.00190 2.61050 R11 2.03016 0.00001 0.00000 0.00003 0.00003 2.03019 R12 2.03048 -0.00048 0.00000 -0.00112 -0.00112 2.02936 R13 2.61634 -0.00189 0.00000 -0.00641 -0.00640 2.60993 R14 2.03365 0.00021 0.00000 0.00050 0.00050 2.03415 R15 2.02964 0.00023 0.00000 0.00051 0.00051 2.03016 R16 2.02902 0.00018 0.00000 0.00064 0.00064 2.02966 A1 1.80461 0.00035 0.00000 0.00023 0.00019 1.80480 A2 2.09048 -0.00027 0.00000 -0.00301 -0.00301 2.08747 A3 2.07090 0.00002 0.00000 0.00363 0.00363 2.07453 A4 1.76623 -0.00011 0.00000 -0.00206 -0.00205 1.76417 A5 1.59884 0.00002 0.00000 -0.00359 -0.00358 1.59526 A6 1.99949 0.00013 0.00000 0.00237 0.00236 2.00185 A7 2.12658 -0.00123 0.00000 -0.00396 -0.00396 2.12262 A8 2.04809 0.00064 0.00000 0.00213 0.00212 2.05022 A9 2.04906 0.00046 0.00000 0.00105 0.00105 2.05011 A10 1.80304 0.00019 0.00000 0.00229 0.00229 1.80533 A11 2.08696 -0.00010 0.00000 0.00044 0.00043 2.08739 A12 2.07654 -0.00001 0.00000 -0.00241 -0.00240 2.07414 A13 1.76454 0.00009 0.00000 0.00026 0.00027 1.76481 A14 1.59510 -0.00026 0.00000 0.00043 0.00042 1.59552 A15 2.00121 0.00010 0.00000 0.00035 0.00035 2.00157 A16 1.80162 0.00049 0.00000 0.00380 0.00378 1.80540 A17 1.59672 -0.00025 0.00000 -0.00099 -0.00098 1.59574 A18 1.76395 -0.00017 0.00000 0.00102 0.00103 1.76499 A19 2.07326 0.00005 0.00000 0.00080 0.00079 2.07405 A20 2.09051 -0.00022 0.00000 -0.00321 -0.00320 2.08732 A21 2.00100 0.00014 0.00000 0.00050 0.00049 2.00149 A22 2.12709 -0.00122 0.00000 -0.00439 -0.00441 2.12268 A23 2.04697 0.00074 0.00000 0.00323 0.00323 2.05020 A24 2.04906 0.00038 0.00000 0.00095 0.00096 2.05002 A25 1.80606 0.00060 0.00000 -0.00103 -0.00104 1.80501 A26 1.59766 -0.00015 0.00000 -0.00186 -0.00187 1.59579 A27 1.76554 0.00003 0.00000 -0.00195 -0.00193 1.76361 A28 2.07404 -0.00005 0.00000 0.00065 0.00065 2.07470 A29 2.08837 -0.00042 0.00000 -0.00120 -0.00120 2.08717 A30 1.99872 0.00022 0.00000 0.00319 0.00319 2.00191 D1 -1.13682 0.00015 0.00000 0.00728 0.00727 -1.12955 D2 1.63158 -0.00012 0.00000 0.00520 0.00519 1.63678 D3 -3.08259 0.00017 0.00000 0.01113 0.01114 -3.07145 D4 -0.31418 -0.00010 0.00000 0.00906 0.00905 -0.30513 D5 0.59770 0.00039 0.00000 0.00435 0.00434 0.60204 D6 -2.91708 0.00011 0.00000 0.00227 0.00226 -2.91482 D7 0.01216 -0.00002 0.00000 -0.01149 -0.01150 0.00066 D8 2.10951 -0.00001 0.00000 -0.01153 -0.01154 2.09797 D9 -2.16013 0.00019 0.00000 -0.00892 -0.00893 -2.16906 D10 2.18648 -0.00022 0.00000 -0.01561 -0.01561 2.17087 D11 -1.99936 -0.00022 0.00000 -0.01565 -0.01565 -2.01501 D12 0.01419 -0.00002 0.00000 -0.01304 -0.01304 0.00114 D13 -2.08200 -0.00010 0.00000 -0.01427 -0.01427 -2.09628 D14 0.01534 -0.00010 0.00000 -0.01431 -0.01431 0.00103 D15 2.02889 0.00010 0.00000 -0.01170 -0.01170 2.01719 D16 1.12474 -0.00031 0.00000 0.00447 0.00445 1.12919 D17 3.06562 -0.00012 0.00000 0.00661 0.00660 3.07222 D18 -0.60626 -0.00011 0.00000 0.00338 0.00337 -0.60289 D19 -1.64347 -0.00007 0.00000 0.00633 0.00632 -1.63715 D20 0.29741 0.00012 0.00000 0.00847 0.00847 0.30587 D21 2.90872 0.00013 0.00000 0.00524 0.00523 2.91395 D22 0.01062 0.00002 0.00000 -0.01008 -0.01010 0.00052 D23 -2.08489 -0.00004 0.00000 -0.01126 -0.01127 -2.09616 D24 2.18282 -0.00010 0.00000 -0.01167 -0.01168 2.17114 D25 -2.15846 0.00002 0.00000 -0.01159 -0.01160 -2.17007 D26 2.02921 -0.00003 0.00000 -0.01277 -0.01278 2.01644 D27 0.01373 -0.00010 0.00000 -0.01318 -0.01318 0.00055 D28 2.10932 -0.00003 0.00000 -0.01209 -0.01210 2.09722 D29 0.01381 -0.00009 0.00000 -0.01327 -0.01327 0.00054 D30 -2.00167 -0.00016 0.00000 -0.01367 -0.01367 -2.01534 D31 -1.13301 0.00011 0.00000 0.00343 0.00342 -1.12959 D32 1.63353 -0.00008 0.00000 0.00308 0.00306 1.63660 D33 0.59800 0.00012 0.00000 0.00477 0.00476 0.60276 D34 -2.91865 -0.00007 0.00000 0.00442 0.00441 -2.91424 D35 -3.07385 0.00008 0.00000 0.00099 0.00099 -3.07286 D36 -0.30731 -0.00010 0.00000 0.00064 0.00064 -0.30667 D37 1.12396 -0.00012 0.00000 0.00484 0.00482 1.12878 D38 -0.61107 -0.00029 0.00000 0.00745 0.00745 -0.60362 D39 3.06889 0.00014 0.00000 0.00111 0.00110 3.06999 D40 -1.64216 -0.00001 0.00000 0.00472 0.00471 -1.63745 D41 2.90600 -0.00018 0.00000 0.00734 0.00734 2.91334 D42 0.30277 0.00025 0.00000 0.00100 0.00099 0.30376 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.025389 0.001800 NO RMS Displacement 0.008163 0.001200 NO Predicted change in Energy=-3.174956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146278 -2.416658 0.644053 2 6 0 -0.805628 -2.287147 0.337773 3 6 0 -0.362023 -1.376372 -0.601434 4 6 0 -0.857661 0.513366 0.266300 5 6 0 -1.449504 0.170304 1.466441 6 6 0 -2.641399 -0.525892 1.513137 7 1 0 -2.449571 -3.088610 1.425139 8 1 0 -0.093944 -2.635284 1.066494 9 1 0 -0.819456 0.134775 2.338488 10 1 0 -3.380281 -0.340779 0.755553 11 1 0 -3.039041 -0.833454 2.462280 12 1 0 -2.872130 -2.278016 -0.135785 13 1 0 0.692162 -1.257437 -0.768383 14 1 0 -0.977527 -1.174341 -1.458420 15 1 0 -1.486016 0.762333 -0.568786 16 1 0 0.100292 0.998722 0.266993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381276 0.000000 3 C 2.411846 1.381451 0.000000 4 C 3.223084 2.801908 2.137693 0.000000 5 C 2.802532 2.779844 2.801951 1.381415 0.000000 6 C 2.139030 2.802420 3.223397 2.411718 1.381117 7 H 1.074059 2.127735 3.375887 4.105036 3.409158 8 H 2.106735 1.076443 2.106825 3.337300 3.141468 9 H 3.337869 3.141458 3.337057 2.106835 1.076424 10 H 2.417533 3.254493 3.467529 2.707868 2.120017 11 H 2.570896 3.408062 4.104575 3.375600 2.127406 12 H 1.074351 2.120087 2.707477 3.465771 3.253500 13 H 3.375724 2.127736 1.073929 2.570654 3.408755 14 H 2.707346 2.119952 1.074284 2.416067 3.253558 15 H 3.465964 3.253322 2.416296 1.074329 2.119901 16 H 4.105371 3.409198 2.570792 1.073892 2.127632 6 7 8 9 10 6 C 0.000000 7 H 2.571394 0.000000 8 H 3.337447 2.425513 0.000000 9 H 2.106457 3.725814 3.133299 0.000000 10 H 1.074313 2.977439 4.020131 3.047895 0.000000 11 H 1.074051 2.551247 3.724031 2.424737 1.808892 12 H 2.417048 1.808895 3.048186 4.019584 2.192165 13 H 4.105256 4.246790 2.425531 3.725035 4.443809 14 H 3.466859 3.761151 3.047994 4.019363 3.371903 15 H 2.707182 4.442289 4.019429 3.048011 2.561048 16 H 3.375528 4.954733 3.725980 2.425579 3.761295 11 12 13 14 15 11 H 0.000000 12 H 2.977341 0.000000 13 H 4.953668 3.761109 0.000000 14 H 4.442740 2.560661 1.808568 0.000000 15 H 3.761088 3.369350 2.977209 2.191054 0.000000 16 H 4.246359 4.442356 2.551973 2.976734 1.808529 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 -1.069143 1.206126 -0.178801 2 6 0 -1.389914 0.000494 0.414057 3 6 0 -1.069265 -1.205720 -0.178091 4 6 0 1.068428 -1.206147 -0.178617 5 6 0 1.389930 -0.000422 0.413980 6 6 0 1.069887 1.205570 -0.178168 7 1 0 -1.275464 2.123846 0.339680 8 1 0 -1.566614 0.000793 1.475898 9 1 0 1.566684 -0.000567 1.475793 10 1 0 1.097075 1.280807 -1.249498 11 1 0 1.275783 2.122684 0.341539 12 1 0 -1.095090 1.280277 -1.250276 13 1 0 -1.276368 -2.122943 0.340689 14 1 0 -1.096105 -1.280383 -1.249442 15 1 0 1.094949 -1.280241 -1.250060 16 1 0 1.275605 -2.123675 0.339519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376457 3.7609187 2.3819541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.8839071277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602801241 A.U. after 11 cycles Convg = 0.6966D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032252 -0.000389647 0.000061808 2 6 -0.000170759 0.000081582 0.000153477 3 6 0.000224645 0.000169704 -0.000167721 4 6 0.000200111 0.000199293 -0.000212394 5 6 0.000025902 -0.000199907 0.000023617 6 6 -0.000303290 0.000070191 0.000412673 7 1 -0.000061921 0.000075494 -0.000060579 8 1 -0.000043783 -0.000030889 -0.000070134 9 1 -0.000025092 0.000046605 -0.000038778 10 1 0.000057676 -0.000062637 0.000015704 11 1 -0.000081844 0.000016183 -0.000099067 12 1 0.000061208 -0.000012055 0.000063052 13 1 0.000018836 0.000061559 -0.000045228 14 1 0.000030036 -0.000042003 -0.000001204 15 1 0.000026918 0.000019816 0.000048735 16 1 0.000073607 -0.000003291 -0.000083960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412673 RMS 0.000132208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000382975 RMS 0.000089858 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06021 0.00105 0.01435 0.01664 0.02047 Eigenvalues --- 0.02408 0.03780 0.04156 0.05259 0.05289 Eigenvalues --- 0.06308 0.06488 0.06640 0.06851 0.07347 Eigenvalues --- 0.07615 0.07875 0.08186 0.08284 0.08664 Eigenvalues --- 0.08821 0.09469 0.11108 0.14979 0.15020 Eigenvalues --- 0.15928 0.19140 0.22966 0.36015 0.36030 Eigenvalues --- 0.36034 0.36055 0.36062 0.36066 0.36081 Eigenvalues --- 0.36371 0.36373 0.36630 0.39647 0.40984 Eigenvalues --- 0.42321 0.491021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 D4 D38 1 0.56959 -0.53029 -0.14688 -0.14445 -0.13708 D42 D41 D39 R10 R1 1 0.13426 -0.13004 0.12722 -0.12143 0.12066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02623 0.12066 -0.00018 -0.06021 2 R2 -0.53267 -0.53029 -0.00003 0.00105 3 R3 0.00231 -0.01168 0.00002 0.01435 4 R4 0.00183 0.00535 0.00010 0.01664 5 R5 -0.03898 -0.11943 -0.00003 0.02047 6 R6 -0.00005 0.00187 0.00007 0.02408 7 R7 0.43986 0.56959 0.00004 0.03780 8 R8 -0.00342 -0.00197 0.00002 0.04156 9 R9 -0.00292 -0.00274 0.00001 0.05259 10 R10 -0.05896 -0.12143 0.00002 0.05289 11 R11 -0.00292 -0.00167 0.00001 0.06308 12 R12 -0.00342 -0.00355 0.00000 0.06488 13 R13 0.05900 0.11877 0.00004 0.06640 14 R14 -0.00005 0.00158 0.00008 0.06851 15 R15 0.00183 0.00448 -0.00007 0.07347 16 R16 0.00231 -0.01261 -0.00008 0.07615 17 A1 0.13411 0.09507 -0.00003 0.07875 18 A2 -0.00831 -0.03149 0.00006 0.08186 19 A3 -0.01073 -0.05075 0.00001 0.08284 20 A4 -0.07105 0.02910 0.00001 0.08664 21 A5 -0.06219 0.11047 0.00003 0.08821 22 A6 0.01478 -0.03838 0.00006 0.09469 23 A7 0.01416 -0.00225 -0.00015 0.11108 24 A8 -0.05009 -0.01076 -0.00001 0.14979 25 A9 -0.02744 0.01293 -0.00001 0.15020 26 A10 0.01638 -0.10227 0.00001 0.15928 27 A11 0.00475 0.02963 0.00002 0.19140 28 A12 0.02739 0.05010 0.00040 0.22966 29 A13 -0.05342 -0.00980 0.00003 0.36015 30 A14 -0.05657 -0.07275 -0.00001 0.36030 31 A15 0.01504 0.01603 -0.00003 0.36034 32 A16 -0.04590 -0.08397 -0.00002 0.36055 33 A17 -0.12676 -0.08628 0.00004 0.36062 34 A18 0.05653 -0.01287 -0.00008 0.36066 35 A19 0.00562 0.04441 0.00008 0.36081 36 A20 0.03484 0.03363 -0.00004 0.36371 37 A21 0.01654 0.01594 -0.00005 0.36373 38 A22 0.03297 -0.01143 -0.00012 0.36630 39 A23 -0.06280 0.02029 0.00013 0.39647 40 A24 0.00056 -0.01266 -0.00009 0.40984 41 A25 0.20266 0.10796 -0.00001 0.42321 42 A26 -0.10475 0.09786 0.00063 0.49102 43 A27 -0.08515 0.03415 0.000001000.00000 44 A28 0.00164 -0.04328 0.000001000.00000 45 A29 -0.03709 -0.04299 0.000001000.00000 46 A30 0.02427 -0.03704 0.000001000.00000 47 D1 0.13843 -0.05888 0.000001000.00000 48 D2 -0.05750 -0.05645 0.000001000.00000 49 D3 0.13666 -0.14688 0.000001000.00000 50 D4 -0.05928 -0.14445 0.000001000.00000 51 D5 0.14101 0.11242 0.000001000.00000 52 D6 -0.05492 0.11485 0.000001000.00000 53 D7 -0.01196 0.00995 0.000001000.00000 54 D8 -0.00671 0.01138 0.000001000.00000 55 D9 -0.01601 -0.00016 0.000001000.00000 56 D10 0.00251 0.02554 0.000001000.00000 57 D11 0.00775 0.02698 0.000001000.00000 58 D12 -0.00155 0.01544 0.000001000.00000 59 D13 -0.00512 0.01493 0.000001000.00000 60 D14 0.00013 0.01636 0.000001000.00000 61 D15 -0.00917 0.00482 0.000001000.00000 62 D16 -0.17177 -0.04996 0.000001000.00000 63 D17 -0.22451 -0.11990 0.000001000.00000 64 D18 -0.12338 0.08094 0.000001000.00000 65 D19 0.02880 -0.04754 0.000001000.00000 66 D20 -0.02395 -0.11748 0.000001000.00000 67 D21 0.07719 0.08336 0.000001000.00000 68 D22 -0.04604 0.00914 0.000001000.00000 69 D23 -0.00734 0.00204 0.000001000.00000 70 D24 -0.00205 0.00707 0.000001000.00000 71 D25 -0.03522 0.02164 0.000001000.00000 72 D26 0.00348 0.01455 0.000001000.00000 73 D27 0.00877 0.01958 0.000001000.00000 74 D28 -0.03121 0.02307 0.000001000.00000 75 D29 0.00750 0.01597 0.000001000.00000 76 D30 0.01278 0.02100 0.000001000.00000 77 D31 0.26840 0.05833 0.000001000.00000 78 D32 0.18016 0.04454 0.000001000.00000 79 D33 0.09219 -0.07961 0.000001000.00000 80 D34 0.00394 -0.09340 0.000001000.00000 81 D35 0.21359 0.11732 0.000001000.00000 82 D36 0.12534 0.10353 0.000001000.00000 83 D37 -0.11667 0.02944 0.000001000.00000 84 D38 -0.11376 -0.13708 0.000001000.00000 85 D39 -0.09812 0.12722 0.000001000.00000 86 D40 -0.01546 0.03648 0.000001000.00000 87 D41 -0.01254 -0.13004 0.000001000.00000 88 D42 0.00310 0.13426 0.000001000.00000 RFO step: Lambda0=5.300355610D-07 Lambda=-4.05272139D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00384882 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61023 0.00013 0.00000 0.00111 0.00111 2.61135 R2 4.04218 0.00016 0.00000 -0.00006 -0.00006 4.04212 R3 2.02968 -0.00007 0.00000 -0.00035 -0.00035 2.02933 R4 2.03023 -0.00009 0.00000 -0.00034 -0.00034 2.02989 R5 2.61056 0.00035 0.00000 0.00010 0.00010 2.61066 R6 2.03418 -0.00007 0.00000 -0.00026 -0.00026 2.03393 R7 4.03965 -0.00005 0.00000 0.00509 0.00509 4.04474 R8 2.02943 0.00003 0.00000 0.00007 0.00007 2.02950 R9 2.03010 -0.00002 0.00000 -0.00010 -0.00010 2.03000 R10 2.61050 0.00038 0.00000 0.00042 0.00042 2.61092 R11 2.03019 -0.00005 0.00000 -0.00026 -0.00026 2.02993 R12 2.02936 0.00006 0.00000 0.00023 0.00023 2.02959 R13 2.60993 0.00030 0.00000 0.00144 0.00144 2.61137 R14 2.03415 -0.00005 0.00000 -0.00019 -0.00019 2.03395 R15 2.03016 -0.00006 0.00000 -0.00018 -0.00018 2.02998 R16 2.02966 -0.00006 0.00000 -0.00036 -0.00036 2.02931 A1 1.80480 -0.00006 0.00000 0.00030 0.00030 1.80510 A2 2.08747 0.00007 0.00000 0.00040 0.00040 2.08787 A3 2.07453 -0.00002 0.00000 -0.00022 -0.00022 2.07431 A4 1.76417 -0.00001 0.00000 0.00055 0.00055 1.76472 A5 1.59526 0.00002 0.00000 0.00011 0.00011 1.59537 A6 2.00185 -0.00003 0.00000 -0.00072 -0.00073 2.00112 A7 2.12262 0.00025 0.00000 0.00176 0.00175 2.12437 A8 2.05022 -0.00012 0.00000 -0.00075 -0.00075 2.04947 A9 2.05011 -0.00010 0.00000 -0.00048 -0.00048 2.04963 A10 1.80533 -0.00005 0.00000 -0.00119 -0.00120 1.80413 A11 2.08739 0.00006 0.00000 0.00147 0.00147 2.08885 A12 2.07414 -0.00003 0.00000 -0.00038 -0.00038 2.07375 A13 1.76481 -0.00002 0.00000 -0.00100 -0.00100 1.76381 A14 1.59552 0.00005 0.00000 0.00037 0.00038 1.59590 A15 2.00157 -0.00003 0.00000 -0.00018 -0.00018 2.00138 A16 1.80540 -0.00007 0.00000 -0.00082 -0.00082 1.80457 A17 1.59574 0.00004 0.00000 -0.00105 -0.00105 1.59470 A18 1.76499 -0.00002 0.00000 -0.00011 -0.00010 1.76489 A19 2.07405 -0.00002 0.00000 0.00055 0.00055 2.07460 A20 2.08732 0.00007 0.00000 0.00063 0.00063 2.08795 A21 2.00149 -0.00003 0.00000 -0.00020 -0.00020 2.00129 A22 2.12268 0.00024 0.00000 0.00166 0.00166 2.12434 A23 2.05020 -0.00012 0.00000 -0.00058 -0.00059 2.04962 A24 2.05002 -0.00010 0.00000 -0.00049 -0.00049 2.04954 A25 1.80501 -0.00012 0.00000 -0.00047 -0.00048 1.80454 A26 1.59579 0.00000 0.00000 0.00045 0.00045 1.59624 A27 1.76361 0.00004 0.00000 0.00011 0.00011 1.76372 A28 2.07470 -0.00001 0.00000 -0.00101 -0.00101 2.07369 A29 2.08717 0.00009 0.00000 0.00159 0.00159 2.08876 A30 2.00191 -0.00004 0.00000 -0.00071 -0.00071 2.00120 D1 -1.12955 -0.00002 0.00000 0.00242 0.00242 -1.12713 D2 1.63678 0.00002 0.00000 0.00386 0.00386 1.64064 D3 -3.07145 0.00000 0.00000 0.00133 0.00134 -3.07011 D4 -0.30513 0.00004 0.00000 0.00278 0.00278 -0.30235 D5 0.60204 -0.00003 0.00000 0.00266 0.00266 0.60469 D6 -2.91482 0.00001 0.00000 0.00410 0.00410 -2.91072 D7 0.00066 0.00000 0.00000 -0.00583 -0.00583 -0.00516 D8 2.09797 -0.00003 0.00000 -0.00682 -0.00682 2.09115 D9 -2.16906 -0.00006 0.00000 -0.00743 -0.00743 -2.17649 D10 2.17087 0.00006 0.00000 -0.00503 -0.00503 2.16584 D11 -2.01501 0.00003 0.00000 -0.00603 -0.00603 -2.02104 D12 0.00114 -0.00001 0.00000 -0.00664 -0.00664 -0.00549 D13 -2.09628 0.00003 0.00000 -0.00568 -0.00568 -2.10196 D14 0.00103 0.00000 0.00000 -0.00668 -0.00668 -0.00565 D15 2.01719 -0.00004 0.00000 -0.00729 -0.00729 2.00990 D16 1.12919 0.00003 0.00000 0.00259 0.00259 1.13179 D17 3.07222 0.00000 0.00000 0.00121 0.00121 3.07343 D18 -0.60289 0.00001 0.00000 0.00299 0.00299 -0.59990 D19 -1.63715 0.00000 0.00000 0.00121 0.00121 -1.63594 D20 0.30587 -0.00004 0.00000 -0.00018 -0.00018 0.30569 D21 2.91395 -0.00003 0.00000 0.00160 0.00160 2.91555 D22 0.00052 0.00000 0.00000 -0.00565 -0.00565 -0.00512 D23 -2.09616 0.00002 0.00000 -0.00578 -0.00578 -2.10194 D24 2.17114 0.00004 0.00000 -0.00533 -0.00532 2.16582 D25 -2.17007 -0.00004 0.00000 -0.00636 -0.00636 -2.17643 D26 2.01644 -0.00002 0.00000 -0.00649 -0.00649 2.00994 D27 0.00055 0.00000 0.00000 -0.00604 -0.00604 -0.00549 D28 2.09722 -0.00002 0.00000 -0.00614 -0.00614 2.09109 D29 0.00054 0.00000 0.00000 -0.00627 -0.00627 -0.00573 D30 -2.01534 0.00002 0.00000 -0.00582 -0.00582 -2.02116 D31 -1.12959 -0.00002 0.00000 0.00267 0.00267 -1.12692 D32 1.63660 0.00002 0.00000 0.00431 0.00431 1.64091 D33 0.60276 -0.00001 0.00000 0.00112 0.00112 0.60388 D34 -2.91424 0.00002 0.00000 0.00276 0.00276 -2.91148 D35 -3.07286 0.00002 0.00000 0.00308 0.00308 -3.06978 D36 -0.30667 0.00006 0.00000 0.00472 0.00472 -0.30195 D37 1.12878 0.00001 0.00000 0.00327 0.00327 1.13205 D38 -0.60362 0.00008 0.00000 0.00335 0.00335 -0.60027 D39 3.06999 0.00002 0.00000 0.00383 0.00383 3.07382 D40 -1.63745 -0.00003 0.00000 0.00165 0.00165 -1.63579 D41 2.91334 0.00004 0.00000 0.00173 0.00173 2.91507 D42 0.30376 -0.00002 0.00000 0.00221 0.00221 0.30597 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011287 0.001800 NO RMS Displacement 0.003849 0.001200 NO Predicted change in Energy=-1.763249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145559 -2.418119 0.647006 2 6 0 -0.805367 -2.286699 0.336903 3 6 0 -0.363403 -1.376651 -0.603859 4 6 0 -0.855135 0.515099 0.268339 5 6 0 -1.450165 0.170094 1.466602 6 6 0 -2.643130 -0.525902 1.511445 7 1 0 -2.445969 -3.088783 1.430057 8 1 0 -0.091896 -2.634574 1.063800 9 1 0 -0.822124 0.134312 2.339958 10 1 0 -3.379179 -0.341215 0.751137 11 1 0 -3.044928 -0.831774 2.459170 12 1 0 -2.873304 -2.283649 -0.131550 13 1 0 0.690199 -1.257252 -0.774356 14 1 0 -0.981749 -1.173834 -1.458545 15 1 0 -1.480758 0.766998 -0.567740 16 1 0 0.104461 0.997458 0.271476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381865 0.000000 3 C 2.413586 1.381504 0.000000 4 C 3.226818 2.803078 2.140385 0.000000 5 C 2.802527 2.779894 2.803619 1.381638 0.000000 6 C 2.139000 2.803092 3.224196 2.413695 1.381878 7 H 1.073874 2.128357 3.377172 4.107104 3.407820 8 H 2.106680 1.076307 2.106460 3.337025 3.142182 9 H 3.336536 3.142260 3.340583 2.106584 1.076322 10 H 2.417891 3.252846 3.464542 2.708720 2.120004 11 H 2.570855 3.411225 4.107264 3.377721 2.128896 12 H 1.074171 2.120335 2.710226 3.473601 3.255804 13 H 3.377781 2.128702 1.073966 2.572255 3.411798 14 H 2.708513 2.119720 1.074232 2.418812 3.253004 15 H 3.473117 3.255703 2.417648 1.074191 2.120325 16 H 4.107284 3.408483 2.573229 1.074013 2.128314 6 7 8 9 10 6 C 0.000000 7 H 2.571741 0.000000 8 H 3.340012 2.425306 0.000000 9 H 2.106746 3.721979 3.135050 0.000000 10 H 1.074218 2.980091 4.020383 3.047787 0.000000 11 H 1.073863 2.551845 3.730622 2.426601 1.808244 12 H 2.417040 1.808168 3.047661 4.020227 2.192737 13 H 4.107413 4.248470 2.426418 3.731290 4.441406 14 H 3.464223 3.762312 3.047593 4.020616 3.365059 15 H 2.710297 4.448581 4.020144 3.047754 2.563508 16 H 3.377485 4.954228 3.722633 2.425325 3.762694 11 12 13 14 15 11 H 0.000000 12 H 2.974764 0.000000 13 H 4.958618 3.763674 0.000000 14 H 4.440968 2.563315 1.808448 0.000000 15 H 3.763627 3.381700 2.975456 2.193028 0.000000 16 H 4.248617 4.449177 2.553541 2.981163 1.808401 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 -1.073069 1.204515 -0.175773 2 6 0 -1.389924 -0.004525 0.413612 3 6 0 -1.066606 -1.209058 -0.180627 4 6 0 1.073769 -1.204518 -0.175863 5 6 0 1.389956 0.004394 0.413613 6 6 0 1.065920 1.209159 -0.180631 7 1 0 -1.280822 2.119951 0.345784 8 1 0 -1.567452 -0.007121 1.475173 9 1 0 1.567566 0.007064 1.475176 10 1 0 1.090664 1.281138 -1.252149 11 1 0 1.270986 2.128510 0.335047 12 1 0 -1.102066 1.282429 -1.246722 13 1 0 -1.271806 -2.128496 0.335056 14 1 0 -1.091034 -1.280856 -1.252179 15 1 0 1.101988 -1.282339 -1.246860 16 1 0 1.281699 -2.120080 0.345688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5328029 3.7590167 2.3794462 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.8073063994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602800984 A.U. after 10 cycles Convg = 0.9259D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106144 0.000238257 -0.000117114 2 6 0.000058538 0.000104753 -0.000015776 3 6 -0.000158042 -0.000369386 0.000038964 4 6 -0.000251136 0.000061392 0.000277562 5 6 0.000008976 -0.000038462 -0.000114873 6 6 0.000258170 0.000055664 -0.000238325 7 1 0.000032743 -0.000060988 0.000032795 8 1 0.000049847 -0.000000003 0.000044651 9 1 0.000027560 -0.000019595 0.000038303 10 1 -0.000042228 0.000003609 -0.000037215 11 1 0.000069599 0.000004767 0.000083234 12 1 -0.000042770 0.000062326 -0.000053302 13 1 -0.000019584 -0.000008179 0.000099213 14 1 -0.000023245 0.000086431 -0.000012147 15 1 -0.000032650 -0.000077402 -0.000056220 16 1 -0.000041921 -0.000043184 0.000030251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369386 RMS 0.000113120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000349905 RMS 0.000079880 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06256 0.00068 0.01429 0.01602 0.02044 Eigenvalues --- 0.02374 0.03742 0.04163 0.05077 0.05277 Eigenvalues --- 0.06314 0.06484 0.06634 0.06950 0.07331 Eigenvalues --- 0.07564 0.07875 0.08240 0.08281 0.08659 Eigenvalues --- 0.08802 0.09371 0.11124 0.14987 0.15033 Eigenvalues --- 0.15914 0.19136 0.23191 0.36011 0.36030 Eigenvalues --- 0.36034 0.36053 0.36062 0.36069 0.36093 Eigenvalues --- 0.36372 0.36380 0.36655 0.39661 0.40969 Eigenvalues --- 0.42284 0.498381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D3 D4 1 0.57665 -0.53479 0.13527 -0.13268 -0.13044 D38 D35 D39 R10 R1 1 -0.12862 0.12657 0.12352 -0.12126 0.12097 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02627 0.12097 0.00017 -0.06256 2 R2 -0.53229 -0.53479 0.00005 0.00068 3 R3 0.00229 -0.01114 0.00000 0.01429 4 R4 0.00181 0.00474 0.00003 0.01602 5 R5 -0.03874 -0.12036 0.00000 0.02044 6 R6 -0.00006 0.00169 -0.00004 0.02374 7 R7 0.44026 0.57665 -0.00001 0.03742 8 R8 -0.00341 -0.00200 -0.00002 0.04163 9 R9 -0.00292 -0.00296 -0.00003 0.05077 10 R10 -0.05894 -0.12126 0.00000 0.05277 11 R11 -0.00293 -0.00181 0.00000 0.06314 12 R12 -0.00340 -0.00353 0.00000 0.06484 13 R13 0.05921 0.11887 0.00000 0.06634 14 R14 -0.00006 0.00158 -0.00009 0.06950 15 R15 0.00182 0.00408 -0.00008 0.07331 16 R16 0.00229 -0.01191 0.00007 0.07564 17 A1 0.13384 0.09314 0.00001 0.07875 18 A2 -0.00805 -0.03226 0.00008 0.08240 19 A3 -0.01098 -0.04779 0.00001 0.08281 20 A4 -0.07109 0.01915 -0.00001 0.08659 21 A5 -0.06210 0.11186 0.00001 0.08802 22 A6 0.01483 -0.03516 -0.00010 0.09371 23 A7 0.01405 -0.00157 0.00009 0.11124 24 A8 -0.04988 -0.01103 0.00000 0.14987 25 A9 -0.02725 0.01249 0.00001 0.15033 26 A10 0.01613 -0.10857 -0.00002 0.15914 27 A11 0.00473 0.03084 0.00001 0.19136 28 A12 0.02736 0.04927 -0.00027 0.23191 29 A13 -0.05341 -0.01259 -0.00001 0.36011 30 A14 -0.05637 -0.06787 0.00000 0.36030 31 A15 0.01494 0.01770 0.00001 0.36034 32 A16 -0.04606 -0.08615 0.00003 0.36053 33 A17 -0.12675 -0.08632 0.00000 0.36062 34 A18 0.05668 -0.01413 -0.00006 0.36069 35 A19 0.00547 0.04481 -0.00009 0.36093 36 A20 0.03485 0.03338 0.00001 0.36372 37 A21 0.01645 0.01732 0.00006 0.36380 38 A22 0.03345 -0.00990 0.00010 0.36655 39 A23 -0.06286 0.01881 -0.00008 0.39661 40 A24 0.00032 -0.01414 0.00003 0.40969 41 A25 0.20247 0.10580 -0.00002 0.42284 42 A26 -0.10480 0.10247 -0.00061 0.49838 43 A27 -0.08518 0.02113 0.000001000.00000 44 A28 0.00188 -0.04175 0.000001000.00000 45 A29 -0.03730 -0.04127 0.000001000.00000 46 A30 0.02433 -0.03473 0.000001000.00000 47 D1 0.13867 -0.05871 0.000001000.00000 48 D2 -0.05738 -0.05648 0.000001000.00000 49 D3 0.13690 -0.13268 0.000001000.00000 50 D4 -0.05914 -0.13044 0.000001000.00000 51 D5 0.14109 0.11403 0.000001000.00000 52 D6 -0.05496 0.11626 0.000001000.00000 53 D7 -0.01281 -0.00817 0.000001000.00000 54 D8 -0.00733 -0.00422 0.000001000.00000 55 D9 -0.01665 -0.01388 0.000001000.00000 56 D10 0.00191 0.00171 0.000001000.00000 57 D11 0.00739 0.00567 0.000001000.00000 58 D12 -0.00193 -0.00399 0.000001000.00000 59 D13 -0.00570 -0.00641 0.000001000.00000 60 D14 -0.00022 -0.00246 0.000001000.00000 61 D15 -0.00954 -0.01212 0.000001000.00000 62 D16 -0.17146 -0.03307 0.000001000.00000 63 D17 -0.22439 -0.11049 0.000001000.00000 64 D18 -0.12313 0.09600 0.000001000.00000 65 D19 0.02921 -0.03052 0.000001000.00000 66 D20 -0.02372 -0.10793 0.000001000.00000 67 D21 0.07754 0.09855 0.000001000.00000 68 D22 -0.04639 -0.01092 0.000001000.00000 69 D23 -0.00778 -0.01833 0.000001000.00000 70 D24 -0.00243 -0.01463 0.000001000.00000 71 D25 -0.03552 0.00377 0.000001000.00000 72 D26 0.00309 -0.00364 0.000001000.00000 73 D27 0.00844 0.00006 0.000001000.00000 74 D28 -0.03151 0.00264 0.000001000.00000 75 D29 0.00710 -0.00477 0.000001000.00000 76 D30 0.01245 -0.00107 0.000001000.00000 77 D31 0.26849 0.06431 0.000001000.00000 78 D32 0.18022 0.04585 0.000001000.00000 79 D33 0.09215 -0.07492 0.000001000.00000 80 D34 0.00387 -0.09337 0.000001000.00000 81 D35 0.21365 0.12657 0.000001000.00000 82 D36 0.12538 0.10811 0.000001000.00000 83 D37 -0.11677 0.04240 0.000001000.00000 84 D38 -0.11356 -0.12862 0.000001000.00000 85 D39 -0.09814 0.12352 0.000001000.00000 86 D40 -0.01564 0.05415 0.000001000.00000 87 D41 -0.01242 -0.11688 0.000001000.00000 88 D42 0.00299 0.13527 0.000001000.00000 RFO step: Lambda0=4.600838841D-07 Lambda=-5.57552330D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00943119 RMS(Int)= 0.00003563 Iteration 2 RMS(Cart)= 0.00004642 RMS(Int)= 0.00001059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 -0.00018 0.00000 -0.00039 -0.00039 2.61095 R2 4.04212 -0.00012 0.00000 0.00544 0.00544 4.04756 R3 2.02933 0.00005 0.00000 -0.00002 -0.00002 2.02931 R4 2.02989 0.00008 0.00000 -0.00002 -0.00002 2.02987 R5 2.61066 -0.00034 0.00000 0.00052 0.00052 2.61118 R6 2.03393 0.00006 0.00000 -0.00005 -0.00005 2.03387 R7 4.04474 0.00006 0.00000 0.00431 0.00431 4.04905 R8 2.02950 -0.00004 0.00000 0.00004 0.00004 2.02954 R9 2.03000 0.00004 0.00000 -0.00022 -0.00022 2.02978 R10 2.61092 -0.00035 0.00000 -0.00011 -0.00011 2.61081 R11 2.02993 0.00004 0.00000 0.00000 0.00000 2.02992 R12 2.02959 -0.00006 0.00000 -0.00005 -0.00005 2.02954 R13 2.61137 -0.00031 0.00000 0.00020 0.00020 2.61157 R14 2.03395 0.00005 0.00000 -0.00004 -0.00004 2.03391 R15 2.02998 0.00006 0.00000 -0.00018 -0.00018 2.02980 R16 2.02931 0.00005 0.00000 0.00010 0.00010 2.02940 A1 1.80510 0.00004 0.00000 -0.00178 -0.00182 1.80328 A2 2.08787 -0.00006 0.00000 0.00192 0.00192 2.08979 A3 2.07431 0.00002 0.00000 -0.00119 -0.00119 2.07313 A4 1.76472 0.00000 0.00000 -0.00156 -0.00154 1.76319 A5 1.59537 -0.00003 0.00000 0.00082 0.00082 1.59620 A6 2.00112 0.00003 0.00000 0.00054 0.00054 2.00166 A7 2.12437 -0.00018 0.00000 0.00064 0.00062 2.12499 A8 2.04947 0.00009 0.00000 -0.00008 -0.00007 2.04940 A9 2.04963 0.00008 0.00000 -0.00017 -0.00017 2.04947 A10 1.80413 0.00002 0.00000 0.00012 0.00008 1.80421 A11 2.08885 -0.00004 0.00000 -0.00097 -0.00096 2.08789 A12 2.07375 0.00004 0.00000 0.00124 0.00124 2.07500 A13 1.76381 -0.00001 0.00000 0.00049 0.00050 1.76431 A14 1.59590 -0.00006 0.00000 -0.00159 -0.00158 1.59432 A15 2.00138 0.00003 0.00000 0.00026 0.00026 2.00164 A16 1.80457 0.00004 0.00000 -0.00150 -0.00153 1.80304 A17 1.59470 -0.00005 0.00000 0.00125 0.00125 1.59595 A18 1.76489 -0.00002 0.00000 -0.00196 -0.00194 1.76294 A19 2.07460 0.00003 0.00000 -0.00106 -0.00106 2.07354 A20 2.08795 -0.00004 0.00000 0.00174 0.00174 2.08969 A21 2.00129 0.00003 0.00000 0.00044 0.00044 2.00173 A22 2.12434 -0.00017 0.00000 0.00041 0.00039 2.12473 A23 2.04962 0.00008 0.00000 -0.00006 -0.00005 2.04956 A24 2.04954 0.00008 0.00000 0.00014 0.00015 2.04968 A25 1.80454 0.00007 0.00000 0.00001 -0.00002 1.80451 A26 1.59624 -0.00002 0.00000 -0.00206 -0.00205 1.59419 A27 1.76372 -0.00001 0.00000 0.00091 0.00093 1.76464 A28 2.07369 0.00001 0.00000 0.00106 0.00106 2.07475 A29 2.08876 -0.00006 0.00000 -0.00066 -0.00065 2.08811 A30 2.00120 0.00003 0.00000 0.00018 0.00018 2.00138 D1 -1.12713 -0.00002 0.00000 -0.00825 -0.00824 -1.13537 D2 1.64064 -0.00002 0.00000 -0.00714 -0.00713 1.63351 D3 -3.07011 -0.00003 0.00000 -0.00598 -0.00596 -3.07608 D4 -0.30235 -0.00003 0.00000 -0.00486 -0.00485 -0.30720 D5 0.60469 -0.00002 0.00000 -0.00874 -0.00874 0.59596 D6 -2.91072 -0.00002 0.00000 -0.00762 -0.00763 -2.91835 D7 -0.00516 0.00002 0.00000 0.01461 0.01461 0.00944 D8 2.09115 0.00003 0.00000 0.01512 0.01511 2.10626 D9 -2.17649 0.00006 0.00000 0.01494 0.01494 -2.16155 D10 2.16584 -0.00003 0.00000 0.01535 0.01535 2.18118 D11 -2.02104 -0.00001 0.00000 0.01585 0.01585 -2.00519 D12 -0.00549 0.00002 0.00000 0.01568 0.01568 0.01019 D13 -2.10196 -0.00001 0.00000 0.01590 0.01591 -2.08605 D14 -0.00565 0.00001 0.00000 0.01641 0.01641 0.01076 D15 2.00990 0.00004 0.00000 0.01624 0.01624 2.02614 D16 1.13179 -0.00001 0.00000 -0.00552 -0.00553 1.12626 D17 3.07343 -0.00003 0.00000 -0.00529 -0.00530 3.06813 D18 -0.59990 0.00004 0.00000 -0.00411 -0.00411 -0.60401 D19 -1.63594 -0.00002 0.00000 -0.00665 -0.00666 -1.64260 D20 0.30569 -0.00003 0.00000 -0.00643 -0.00643 0.29926 D21 2.91555 0.00003 0.00000 -0.00525 -0.00524 2.91032 D22 -0.00512 0.00001 0.00000 0.01486 0.01486 0.00973 D23 -2.10194 -0.00001 0.00000 0.01585 0.01585 -2.08608 D24 2.16582 -0.00003 0.00000 0.01535 0.01535 2.18117 D25 -2.17643 0.00005 0.00000 0.01567 0.01567 -2.16076 D26 2.00994 0.00003 0.00000 0.01667 0.01667 2.02661 D27 -0.00549 0.00001 0.00000 0.01616 0.01616 0.01067 D28 2.09109 0.00004 0.00000 0.01571 0.01571 2.10679 D29 -0.00573 0.00002 0.00000 0.01670 0.01670 0.01098 D30 -2.02116 0.00000 0.00000 0.01620 0.01620 -2.00496 D31 -1.12692 -0.00002 0.00000 -0.00847 -0.00846 -1.13537 D32 1.64091 -0.00001 0.00000 -0.00698 -0.00697 1.63393 D33 0.60388 -0.00005 0.00000 -0.00823 -0.00823 0.59565 D34 -2.91148 -0.00005 0.00000 -0.00674 -0.00675 -2.91823 D35 -3.06978 0.00000 0.00000 -0.00580 -0.00579 -3.07557 D36 -0.30195 0.00000 0.00000 -0.00431 -0.00431 -0.30626 D37 1.13205 0.00001 0.00000 -0.00550 -0.00551 1.12654 D38 -0.60027 -0.00001 0.00000 -0.00341 -0.00341 -0.60367 D39 3.07382 0.00001 0.00000 -0.00467 -0.00468 3.06913 D40 -1.63579 0.00000 0.00000 -0.00695 -0.00695 -1.64275 D41 2.91507 -0.00001 0.00000 -0.00486 -0.00485 2.91023 D42 0.30597 0.00001 0.00000 -0.00612 -0.00613 0.29985 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.026947 0.001800 NO RMS Displacement 0.009434 0.001200 NO Predicted change in Energy=-2.611237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148682 -2.416916 0.640768 2 6 0 -0.806811 -2.287818 0.337961 3 6 0 -0.357323 -1.378701 -0.600535 4 6 0 -0.860824 0.516031 0.264040 5 6 0 -1.448536 0.171058 1.465852 6 6 0 -2.640630 -0.526093 1.518500 7 1 0 -2.456873 -3.090575 1.418190 8 1 0 -0.097964 -2.637793 1.068325 9 1 0 -0.815649 0.137680 2.335770 10 1 0 -3.383408 -0.341093 0.764976 11 1 0 -3.033588 -0.835189 2.468940 12 1 0 -2.871396 -2.273053 -0.140776 13 1 0 0.697861 -1.258778 -0.760701 14 1 0 -0.967489 -1.176723 -1.461129 15 1 0 -1.492507 0.759311 -0.570031 16 1 0 0.095812 1.004162 0.259693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381657 0.000000 3 C 2.414062 1.381778 0.000000 4 C 3.225319 2.805344 2.142665 0.000000 5 C 2.805098 2.780292 2.804007 1.381580 0.000000 6 C 2.141877 2.803612 3.229666 2.414002 1.381984 7 H 1.073863 2.129323 3.378443 4.109385 3.414274 8 H 2.106428 1.076280 2.106579 3.342968 3.141929 9 H 3.343048 3.142349 3.336369 2.106479 1.076298 10 H 2.418474 3.257443 3.478282 2.710910 2.120674 11 H 2.574321 3.407307 4.108465 3.377615 2.128640 12 H 1.074162 2.119414 2.707731 3.461974 3.252609 13 H 3.377604 2.128385 1.073987 2.574790 3.407197 14 H 2.711322 2.120631 1.074114 2.419299 3.258088 15 H 3.461939 3.252634 2.420882 1.074190 2.119621 16 H 4.109349 3.414380 2.573589 1.073984 2.129294 6 7 8 9 10 6 C 0.000000 7 H 2.573013 0.000000 8 H 3.335728 2.427317 0.000000 9 H 2.106913 3.735934 3.134443 0.000000 10 H 1.074124 2.974022 4.020074 3.047951 0.000000 11 H 1.073915 2.554103 3.718735 2.425585 1.808314 12 H 2.420396 1.808466 3.047440 4.021319 2.194313 13 H 4.108176 4.249164 2.424945 3.718728 4.452707 14 H 3.478636 3.764515 3.047776 4.020840 3.389762 15 H 2.707843 4.438992 4.021104 3.047661 2.562936 16 H 3.378519 4.962377 3.735675 2.427271 3.764306 11 12 13 14 15 11 H 0.000000 12 H 2.984020 0.000000 13 H 4.953153 3.762002 0.000000 14 H 4.453185 2.563227 1.808515 0.000000 15 H 3.762009 3.358694 2.984418 2.194978 0.000000 16 H 4.249368 4.439013 2.554323 2.974576 1.808632 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 -1.066323 1.209680 -0.182696 2 6 0 -1.390107 0.006188 0.413749 3 6 0 -1.075948 -1.204346 -0.173806 4 6 0 1.066691 -1.209603 -0.182864 5 6 0 1.390157 -0.006234 0.413824 6 6 0 1.075529 1.204366 -0.173831 7 1 0 -1.271492 2.130562 0.330203 8 1 0 -1.566953 0.010865 1.475391 9 1 0 1.567414 -0.011003 1.475415 10 1 0 1.105286 1.284463 -1.244551 11 1 0 1.282507 2.118724 0.350002 12 1 0 -1.088997 1.278378 -1.254418 13 1 0 -1.282514 -2.118538 0.350627 14 1 0 -1.105938 -1.284774 -1.244485 15 1 0 1.089008 -1.278402 -1.254616 16 1 0 1.271698 -2.130584 0.330175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5314438 3.7543981 2.3773811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.7440946459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602796929 A.U. after 11 cycles Convg = 0.4034D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250190 0.000376248 -0.000215186 2 6 0.000046991 0.000127838 -0.000051545 3 6 -0.000259745 -0.000161624 0.000323014 4 6 -0.000303660 -0.000211136 0.000281412 5 6 -0.000080328 -0.000047420 -0.000130989 6 6 0.000424916 -0.000023383 -0.000289750 7 1 0.000127614 0.000015160 0.000078285 8 1 0.000053706 -0.000027864 0.000060365 9 1 0.000038433 -0.000015747 0.000047468 10 1 -0.000020642 -0.000020464 -0.000110977 11 1 0.000035143 0.000058199 0.000036841 12 1 -0.000138616 0.000002030 -0.000021439 13 1 -0.000047469 -0.000066284 0.000000022 14 1 -0.000106269 0.000106073 -0.000012700 15 1 0.000014690 -0.000006809 -0.000106888 16 1 -0.000034954 -0.000104818 0.000112066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424916 RMS 0.000152414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000491950 RMS 0.000119403 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06681 0.00286 0.01407 0.01559 0.02033 Eigenvalues --- 0.02350 0.03701 0.04163 0.05037 0.05251 Eigenvalues --- 0.06319 0.06477 0.06623 0.07071 0.07413 Eigenvalues --- 0.07555 0.07877 0.08273 0.08334 0.08662 Eigenvalues --- 0.08816 0.09525 0.11141 0.14986 0.15043 Eigenvalues --- 0.15901 0.19125 0.23385 0.36009 0.36030 Eigenvalues --- 0.36034 0.36053 0.36062 0.36073 0.36120 Eigenvalues --- 0.36372 0.36407 0.36678 0.39688 0.40968 Eigenvalues --- 0.42266 0.503581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D38 D4 D42 1 0.55835 -0.55217 0.14798 0.13918 -0.13430 D3 D35 D41 R1 D5 1 0.13394 -0.12560 0.12417 -0.12236 -0.12054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03683 -0.12236 -0.00009 -0.06681 2 R2 -0.53064 0.55835 -0.00013 0.00286 3 R3 0.00226 0.00959 -0.00006 0.01407 4 R4 0.00180 -0.00551 -0.00011 0.01559 5 R5 -0.04232 0.11941 0.00002 0.02033 6 R6 -0.00006 -0.00225 -0.00005 0.02350 7 R7 0.45177 -0.55217 0.00003 0.03701 8 R8 -0.00322 0.00186 -0.00001 0.04163 9 R9 -0.00277 0.00277 -0.00001 0.05037 10 R10 -0.04014 0.12023 0.00006 0.05251 11 R11 -0.00276 0.00106 0.00000 0.06319 12 R12 -0.00322 0.00335 0.00001 0.06477 13 R13 0.03495 -0.11863 0.00004 0.06623 14 R14 -0.00005 -0.00192 -0.00010 0.07071 15 R15 0.00180 -0.00440 -0.00017 0.07413 16 R16 0.00226 0.01032 0.00012 0.07555 17 A1 0.16509 -0.09512 -0.00001 0.07877 18 A2 -0.02501 0.03198 0.00000 0.08273 19 A3 -0.00265 0.05069 0.00014 0.08334 20 A4 -0.04717 -0.01993 -0.00002 0.08662 21 A5 -0.11078 -0.11617 0.00004 0.08816 22 A6 0.01931 0.03555 -0.00029 0.09525 23 A7 0.03132 0.00492 0.00016 0.11141 24 A8 0.00840 0.01088 0.00002 0.14986 25 A9 -0.06742 -0.01316 0.00003 0.15043 26 A10 0.00287 0.10526 -0.00004 0.15901 27 A11 0.01685 -0.02821 0.00007 0.19125 28 A12 0.01287 -0.04896 -0.00031 0.23385 29 A13 0.02589 0.01305 -0.00001 0.36009 30 A14 -0.12464 0.06307 0.00000 0.36030 31 A15 0.01638 -0.01665 0.00000 0.36034 32 A16 -0.02712 0.08326 0.00004 0.36053 33 A17 -0.11720 0.08180 0.00001 0.36062 34 A18 0.03889 0.01090 -0.00005 0.36073 35 A19 0.01686 -0.04196 -0.00016 0.36120 36 A20 0.01822 -0.03218 0.00001 0.36372 37 A21 0.01661 -0.01547 0.00014 0.36407 38 A22 0.03555 0.01312 0.00005 0.36678 39 A23 -0.06853 -0.01753 -0.00005 0.39688 40 A24 0.00531 0.01352 -0.00003 0.40968 41 A25 0.18331 -0.10977 -0.00002 0.42266 42 A26 -0.11002 -0.11063 -0.00092 0.50358 43 A27 -0.06804 -0.01464 0.000001000.00000 44 A28 -0.00817 0.04316 0.000001000.00000 45 A29 -0.02369 0.04138 0.000001000.00000 46 A30 0.02407 0.03580 0.000001000.00000 47 D1 0.14753 0.05731 0.000001000.00000 48 D2 0.04944 0.06254 0.000001000.00000 49 D3 0.10189 0.13394 0.000001000.00000 50 D4 0.00380 0.13918 0.000001000.00000 51 D5 0.11332 -0.12054 0.000001000.00000 52 D6 0.01523 -0.11531 0.000001000.00000 53 D7 0.00449 0.00258 0.000001000.00000 54 D8 -0.00550 -0.00259 0.000001000.00000 55 D9 -0.01408 0.00710 0.000001000.00000 56 D10 0.02287 -0.00846 0.000001000.00000 57 D11 0.01289 -0.01363 0.000001000.00000 58 D12 0.00431 -0.00393 0.000001000.00000 59 D13 0.01172 -0.00088 0.000001000.00000 60 D14 0.00173 -0.00605 0.000001000.00000 61 D15 -0.00685 0.00365 0.000001000.00000 62 D16 -0.23506 0.03750 0.000001000.00000 63 D17 -0.19278 0.11429 0.000001000.00000 64 D18 -0.09285 -0.08419 0.000001000.00000 65 D19 -0.15235 0.02739 0.000001000.00000 66 D20 -0.11007 0.10417 0.000001000.00000 67 D21 -0.01014 -0.09430 0.000001000.00000 68 D22 0.00187 0.00946 0.000001000.00000 69 D23 0.02256 0.01576 0.000001000.00000 70 D24 0.02749 0.01170 0.000001000.00000 71 D25 -0.02879 -0.00703 0.000001000.00000 72 D26 -0.00809 -0.00073 0.000001000.00000 73 D27 -0.00316 -0.00478 0.000001000.00000 74 D28 -0.02024 -0.00590 0.000001000.00000 75 D29 0.00046 0.00040 0.000001000.00000 76 D30 0.00539 -0.00366 0.000001000.00000 77 D31 0.23556 -0.06868 0.000001000.00000 78 D32 0.15215 -0.03858 0.000001000.00000 79 D33 0.08577 0.06423 0.000001000.00000 80 D34 0.00237 0.09433 0.000001000.00000 81 D35 0.19755 -0.12560 0.000001000.00000 82 D36 0.11415 -0.09549 0.000001000.00000 83 D37 -0.13522 -0.03479 0.000001000.00000 84 D38 -0.11115 0.14798 0.000001000.00000 85 D39 -0.10231 -0.11050 0.000001000.00000 86 D40 -0.03684 -0.05860 0.000001000.00000 87 D41 -0.01277 0.12417 0.000001000.00000 88 D42 -0.00393 -0.13430 0.000001000.00000 RFO step: Lambda0=1.303265630D-07 Lambda=-1.17734021D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596017 RMS(Int)= 0.00001426 Iteration 2 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 -0.00036 0.00000 -0.00053 -0.00053 2.61042 R2 4.04756 -0.00026 0.00000 -0.00419 -0.00419 4.04337 R3 2.02931 0.00001 0.00000 0.00013 0.00013 2.02944 R4 2.02987 0.00011 0.00000 0.00022 0.00022 2.03009 R5 2.61118 -0.00047 0.00000 -0.00077 -0.00077 2.61041 R6 2.03387 0.00009 0.00000 0.00021 0.00021 2.03408 R7 4.04905 -0.00016 0.00000 -0.00586 -0.00586 4.04319 R8 2.02954 -0.00005 0.00000 -0.00012 -0.00012 2.02943 R9 2.02978 0.00009 0.00000 0.00030 0.00030 2.03008 R10 2.61081 -0.00049 0.00000 -0.00041 -0.00041 2.61040 R11 2.02992 0.00007 0.00000 0.00016 0.00016 2.03008 R12 2.02954 -0.00008 0.00000 -0.00012 -0.00012 2.02942 R13 2.61157 -0.00047 0.00000 -0.00116 -0.00116 2.61041 R14 2.03391 0.00006 0.00000 0.00017 0.00017 2.03407 R15 2.02980 0.00009 0.00000 0.00027 0.00027 2.03007 R16 2.02940 0.00000 0.00000 0.00004 0.00004 2.02944 A1 1.80328 0.00008 0.00000 0.00114 0.00113 1.80441 A2 2.08979 -0.00009 0.00000 -0.00183 -0.00183 2.08796 A3 2.07313 0.00006 0.00000 0.00133 0.00133 2.07446 A4 1.76319 -0.00002 0.00000 0.00074 0.00075 1.76393 A5 1.59620 -0.00006 0.00000 -0.00094 -0.00094 1.59526 A6 2.00166 0.00003 0.00000 0.00008 0.00008 2.00174 A7 2.12499 -0.00025 0.00000 -0.00139 -0.00140 2.12360 A8 2.04940 0.00013 0.00000 0.00055 0.00055 2.04995 A9 2.04947 0.00011 0.00000 0.00048 0.00049 2.04995 A10 1.80421 0.00004 0.00000 0.00031 0.00030 1.80451 A11 2.08789 -0.00007 0.00000 0.00002 0.00002 2.08791 A12 2.07500 0.00006 0.00000 -0.00053 -0.00053 2.07447 A13 1.76431 0.00004 0.00000 -0.00008 -0.00007 1.76424 A14 1.59432 -0.00009 0.00000 0.00072 0.00073 1.59505 A15 2.00164 0.00002 0.00000 0.00003 0.00002 2.00166 A16 1.80304 0.00008 0.00000 0.00145 0.00143 1.80447 A17 1.59595 -0.00007 0.00000 -0.00081 -0.00081 1.59514 A18 1.76294 -0.00003 0.00000 0.00118 0.00119 1.76413 A19 2.07354 0.00004 0.00000 0.00082 0.00083 2.07436 A20 2.08969 -0.00006 0.00000 -0.00166 -0.00166 2.08803 A21 2.00173 0.00003 0.00000 -0.00006 -0.00006 2.00168 A22 2.12473 -0.00022 0.00000 -0.00115 -0.00116 2.12358 A23 2.04956 0.00012 0.00000 0.00042 0.00042 2.04998 A24 2.04968 0.00010 0.00000 0.00026 0.00026 2.04994 A25 1.80451 0.00006 0.00000 0.00000 -0.00001 1.80450 A26 1.59419 -0.00006 0.00000 0.00097 0.00097 1.59516 A27 1.76464 0.00002 0.00000 -0.00063 -0.00063 1.76402 A28 2.07475 0.00004 0.00000 -0.00024 -0.00024 2.07451 A29 2.08811 -0.00009 0.00000 -0.00022 -0.00022 2.08788 A30 2.00138 0.00004 0.00000 0.00033 0.00033 2.00172 D1 -1.13537 0.00001 0.00000 0.00501 0.00501 -1.13035 D2 1.63351 0.00001 0.00000 0.00407 0.00407 1.63758 D3 -3.07608 0.00002 0.00000 0.00416 0.00416 -3.07191 D4 -0.30720 0.00002 0.00000 0.00321 0.00322 -0.30399 D5 0.59596 0.00001 0.00000 0.00501 0.00501 0.60096 D6 -2.91835 0.00001 0.00000 0.00406 0.00406 -2.91429 D7 0.00944 -0.00002 0.00000 -0.00901 -0.00901 0.00043 D8 2.10626 0.00002 0.00000 -0.00899 -0.00899 2.09727 D9 -2.16155 0.00005 0.00000 -0.00850 -0.00850 -2.17005 D10 2.18118 -0.00009 0.00000 -0.01027 -0.01027 2.17091 D11 -2.00519 -0.00005 0.00000 -0.01024 -0.01024 -2.01543 D12 0.01019 -0.00003 0.00000 -0.00975 -0.00975 0.00044 D13 -2.08605 -0.00008 0.00000 -0.01031 -0.01031 -2.09637 D14 0.01076 -0.00004 0.00000 -0.01029 -0.01029 0.00048 D15 2.02614 -0.00001 0.00000 -0.00980 -0.00980 2.01634 D16 1.12626 -0.00001 0.00000 0.00371 0.00370 1.12996 D17 3.06813 0.00003 0.00000 0.00383 0.00383 3.07196 D18 -0.60401 0.00006 0.00000 0.00284 0.00284 -0.60117 D19 -1.64260 -0.00001 0.00000 0.00464 0.00464 -1.63796 D20 0.29926 0.00003 0.00000 0.00476 0.00476 0.30403 D21 2.91032 0.00006 0.00000 0.00377 0.00377 2.91408 D22 0.00973 -0.00004 0.00000 -0.00929 -0.00929 0.00044 D23 -2.08608 -0.00007 0.00000 -0.01016 -0.01016 -2.09624 D24 2.18117 -0.00009 0.00000 -0.01006 -0.01006 2.17111 D25 -2.16076 0.00002 0.00000 -0.00940 -0.00940 -2.17017 D26 2.02661 -0.00002 0.00000 -0.01027 -0.01027 2.01634 D27 0.01067 -0.00003 0.00000 -0.01017 -0.01017 0.00051 D28 2.10679 0.00001 0.00000 -0.00959 -0.00959 2.09721 D29 0.01098 -0.00003 0.00000 -0.01045 -0.01045 0.00053 D30 -2.00496 -0.00004 0.00000 -0.01035 -0.01035 -2.01531 D31 -1.13537 0.00001 0.00000 0.00502 0.00502 -1.13035 D32 1.63393 0.00000 0.00000 0.00366 0.00366 1.63759 D33 0.59565 -0.00001 0.00000 0.00518 0.00519 0.60084 D34 -2.91823 -0.00002 0.00000 0.00382 0.00382 -2.91441 D35 -3.07557 0.00002 0.00000 0.00332 0.00333 -3.07224 D36 -0.30626 0.00001 0.00000 0.00196 0.00196 -0.30430 D37 1.12654 0.00000 0.00000 0.00339 0.00338 1.12992 D38 -0.60367 0.00002 0.00000 0.00232 0.00232 -0.60136 D39 3.06913 0.00003 0.00000 0.00249 0.00249 3.07162 D40 -1.64275 0.00000 0.00000 0.00472 0.00472 -1.63803 D41 2.91023 0.00002 0.00000 0.00365 0.00365 2.91388 D42 0.29985 0.00003 0.00000 0.00382 0.00382 0.30367 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.018440 0.001800 NO RMS Displacement 0.005959 0.001200 NO Predicted change in Energy=-5.831712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146380 -2.417151 0.644257 2 6 0 -0.805768 -2.286863 0.337683 3 6 0 -0.361719 -1.376949 -0.602031 4 6 0 -0.857619 0.514408 0.266636 5 6 0 -1.449427 0.170064 1.466368 6 6 0 -2.641765 -0.525844 1.513570 7 1 0 -2.449570 -3.088825 1.425448 8 1 0 -0.093994 -2.635339 1.066078 9 1 0 -0.819451 0.134871 2.338433 10 1 0 -3.380251 -0.341244 0.755537 11 1 0 -3.039998 -0.833000 2.462465 12 1 0 -2.872373 -2.278683 -0.135379 13 1 0 0.692449 -1.257538 -0.768724 14 1 0 -0.977247 -1.174291 -1.458834 15 1 0 -1.485687 0.762972 -0.568712 16 1 0 0.100792 0.998922 0.267047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381377 0.000000 3 C 2.412522 1.381371 0.000000 4 C 3.224522 2.802652 2.139563 0.000000 5 C 2.802729 2.779337 2.802611 1.381364 0.000000 6 C 2.139662 2.802638 3.224710 2.412498 1.381371 7 H 1.073932 2.128018 3.376434 4.106147 3.409152 8 H 2.106615 1.076390 2.106610 3.338133 3.141292 9 H 3.338231 3.141334 3.337880 2.106620 1.076385 10 H 2.417481 3.253921 3.468027 2.708290 2.120094 11 H 2.571764 3.408842 4.106117 3.376382 2.127972 12 H 1.074278 2.120074 2.708186 3.467306 3.253725 13 H 3.376412 2.127980 1.073925 2.571862 3.409005 14 H 2.708240 2.120070 1.074271 2.417285 3.253775 15 H 3.467130 3.253512 2.417370 1.074272 2.120001 16 H 4.106290 3.409285 2.571766 1.073921 2.128040 6 7 8 9 10 6 C 0.000000 7 H 2.571687 0.000000 8 H 3.337867 2.425601 0.000000 9 H 2.106602 3.725997 3.133566 0.000000 10 H 1.074268 2.977272 4.019800 3.047941 0.000000 11 H 1.073935 2.552011 3.725220 2.425487 1.808646 12 H 2.417572 1.808666 3.047966 4.019885 2.192109 13 H 4.106242 4.247385 2.425556 3.725462 4.444080 14 H 3.467894 3.761949 3.047946 4.019707 3.372215 15 H 2.708036 4.443207 4.019684 3.047929 2.561699 16 H 3.376440 4.955393 3.726156 2.425710 3.761958 11 12 13 14 15 11 H 0.000000 12 H 2.977733 0.000000 13 H 4.954995 3.761890 0.000000 14 H 4.443874 2.561780 1.808609 0.000000 15 H 3.761787 3.370807 2.977708 2.191762 0.000000 16 H 4.247395 4.443462 2.552350 2.977196 1.808613 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 -1.069603 1.206402 -0.178587 2 6 0 -1.389661 0.000299 0.413932 3 6 0 -1.070018 -1.206120 -0.178155 4 6 0 1.069545 -1.206394 -0.178568 5 6 0 1.389676 -0.000312 0.413928 6 6 0 1.070058 1.206104 -0.178179 7 1 0 -1.275704 2.123976 0.339979 8 1 0 -1.566749 0.000519 1.475655 9 1 0 1.566817 -0.000502 1.475637 10 1 0 1.096447 1.281015 -1.249507 11 1 0 1.276307 2.123381 0.340861 12 1 0 -1.095662 1.280812 -1.249968 13 1 0 -1.276486 -2.123409 0.340755 14 1 0 -1.096286 -1.280968 -1.249493 15 1 0 1.095476 -1.280683 -1.249954 16 1 0 1.275864 -2.124014 0.339806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356479 3.7595788 2.3807615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.8497353200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.602802390 A.U. after 11 cycles Convg = 0.3553D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050443 -0.000049648 0.000036520 2 6 -0.000001574 -0.000033910 0.000015255 3 6 0.000062534 0.000036230 -0.000073331 4 6 0.000051054 0.000057704 -0.000062145 5 6 -0.000000861 0.000011280 0.000033532 6 6 -0.000074069 -0.000025334 0.000057914 7 1 -0.000022134 -0.000004860 -0.000005393 8 1 -0.000011095 -0.000002982 -0.000016354 9 1 -0.000008303 0.000008787 -0.000010673 10 1 0.000015157 0.000003148 0.000014077 11 1 -0.000026234 -0.000000827 -0.000005840 12 1 0.000019774 -0.000012006 0.000015057 13 1 0.000008589 0.000018762 -0.000015061 14 1 0.000013212 -0.000021867 0.000011081 15 1 0.000009360 0.000013045 0.000021107 16 1 0.000015032 0.000002479 -0.000015743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074069 RMS 0.000030481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110401 RMS 0.000025272 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06946 0.00276 0.01377 0.01600 0.02025 Eigenvalues --- 0.02345 0.03658 0.04164 0.04911 0.05191 Eigenvalues --- 0.06315 0.06476 0.06583 0.07078 0.07448 Eigenvalues --- 0.07590 0.07874 0.08265 0.08342 0.08662 Eigenvalues --- 0.08817 0.09580 0.11216 0.14976 0.15042 Eigenvalues --- 0.15914 0.19088 0.23665 0.36001 0.36030 Eigenvalues --- 0.36033 0.36053 0.36062 0.36075 0.36143 Eigenvalues --- 0.36372 0.36424 0.36714 0.39702 0.40922 Eigenvalues --- 0.42240 0.509611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D3 R10 R5 1 0.57951 -0.53022 -0.13456 -0.12805 -0.12680 D35 D42 D20 D39 D4 1 0.12600 0.12236 -0.12186 0.12036 -0.11968 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02622 0.11525 -0.00001 -0.06946 2 R2 -0.53262 -0.53022 -0.00001 0.00276 3 R3 0.00229 -0.00939 0.00000 0.01377 4 R4 0.00182 0.00602 0.00001 0.01600 5 R5 -0.03898 -0.12680 -0.00001 0.02025 6 R6 -0.00005 0.00305 0.00001 0.02345 7 R7 0.44007 0.57951 0.00001 0.03658 8 R8 -0.00342 -0.00300 0.00000 0.04164 9 R9 -0.00293 -0.00214 0.00000 0.04911 10 R10 -0.05895 -0.12805 0.00000 0.05191 11 R11 -0.00293 -0.00119 0.00000 0.06315 12 R12 -0.00342 -0.00500 0.00000 0.06476 13 R13 0.05905 0.11109 0.00000 0.06583 14 R14 -0.00005 0.00244 0.00001 0.07078 15 R15 0.00182 0.00505 -0.00003 0.07448 16 R16 0.00229 -0.01013 0.00004 0.07590 17 A1 0.13406 0.08912 0.00000 0.07874 18 A2 -0.00823 -0.02883 0.00000 0.08265 19 A3 -0.01074 -0.04630 0.00002 0.08342 20 A4 -0.07108 0.01141 0.00001 0.08662 21 A5 -0.06221 0.10917 -0.00001 0.08817 22 A6 0.01475 -0.03230 0.00006 0.09580 23 A7 0.01419 -0.00472 -0.00004 0.11216 24 A8 -0.04993 -0.00717 0.00000 0.14976 25 A9 -0.02730 0.01573 -0.00001 0.15042 26 A10 0.01632 -0.11316 0.00000 0.15914 27 A11 0.00472 0.03137 0.00000 0.19088 28 A12 0.02737 0.05488 0.00006 0.23665 29 A13 -0.05345 -0.01837 0.00000 0.36001 30 A14 -0.05657 -0.07524 0.00000 0.36030 31 A15 0.01496 0.02074 0.00000 0.36033 32 A16 -0.04592 -0.08913 0.00000 0.36053 33 A17 -0.12677 -0.09284 0.00000 0.36062 34 A18 0.05650 -0.02220 -0.00001 0.36075 35 A19 0.00552 0.04654 -0.00004 0.36143 36 A20 0.03480 0.03742 0.00000 0.36372 37 A21 0.01644 0.02033 -0.00004 0.36424 38 A22 0.03301 -0.01239 0.00000 0.36714 39 A23 -0.06256 0.01977 0.00000 0.39702 40 A24 0.00046 -0.00946 0.00000 0.40922 41 A25 0.20266 0.10170 0.00000 0.42240 42 A26 -0.10482 0.09845 0.00020 0.50961 43 A27 -0.08518 0.01363 0.000001000.00000 44 A28 0.00177 -0.04084 0.000001000.00000 45 A29 -0.03714 -0.03638 0.000001000.00000 46 A30 0.02424 -0.03246 0.000001000.00000 47 D1 0.13847 -0.07146 0.000001000.00000 48 D2 -0.05744 -0.05658 0.000001000.00000 49 D3 0.13668 -0.13456 0.000001000.00000 50 D4 -0.05923 -0.11968 0.000001000.00000 51 D5 0.14098 0.09619 0.000001000.00000 52 D6 -0.05493 0.11107 0.000001000.00000 53 D7 -0.01201 -0.00347 0.000001000.00000 54 D8 -0.00678 -0.00058 0.000001000.00000 55 D9 -0.01610 -0.00975 0.000001000.00000 56 D10 0.00249 0.00517 0.000001000.00000 57 D11 0.00772 0.00806 0.000001000.00000 58 D12 -0.00160 -0.00112 0.000001000.00000 59 D13 -0.00513 -0.00167 0.000001000.00000 60 D14 0.00009 0.00122 0.000001000.00000 61 D15 -0.00923 -0.00795 0.000001000.00000 62 D16 -0.17172 -0.02418 0.000001000.00000 63 D17 -0.22455 -0.11165 0.000001000.00000 64 D18 -0.12327 0.11465 0.000001000.00000 65 D19 0.02880 -0.03440 0.000001000.00000 66 D20 -0.02404 -0.12186 0.000001000.00000 67 D21 0.07725 0.10443 0.000001000.00000 68 D22 -0.04598 -0.00874 0.000001000.00000 69 D23 -0.00740 -0.01552 0.000001000.00000 70 D24 -0.00210 -0.01249 0.000001000.00000 71 D25 -0.03514 0.00970 0.000001000.00000 72 D26 0.00343 0.00292 0.000001000.00000 73 D27 0.00873 0.00595 0.000001000.00000 74 D28 -0.03113 0.00783 0.000001000.00000 75 D29 0.00744 0.00105 0.000001000.00000 76 D30 0.01275 0.00407 0.000001000.00000 77 D31 0.26834 0.05353 0.000001000.00000 78 D32 0.18009 0.04557 0.000001000.00000 79 D33 0.09209 -0.09462 0.000001000.00000 80 D34 0.00384 -0.10258 0.000001000.00000 81 D35 0.21366 0.12600 0.000001000.00000 82 D36 0.12541 0.11804 0.000001000.00000 83 D37 -0.11669 0.04925 0.000001000.00000 84 D38 -0.11363 -0.11498 0.000001000.00000 85 D39 -0.09804 0.12036 0.000001000.00000 86 D40 -0.01560 0.05125 0.000001000.00000 87 D41 -0.01254 -0.11298 0.000001000.00000 88 D42 0.00305 0.12236 0.000001000.00000 RFO step: Lambda0=1.561173905D-09 Lambda=-2.28807028D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043322 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00008 0.00000 0.00020 0.00020 2.61063 R2 4.04337 0.00004 0.00000 0.00052 0.00052 4.04390 R3 2.02944 0.00001 0.00000 0.00003 0.00003 2.02947 R4 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03003 R5 2.61041 0.00011 0.00000 0.00018 0.00018 2.61060 R6 2.03408 -0.00002 0.00000 -0.00004 -0.00004 2.03404 R7 4.04319 0.00004 0.00000 0.00068 0.00068 4.04387 R8 2.02943 0.00001 0.00000 0.00003 0.00003 2.02945 R9 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R10 2.61040 0.00011 0.00000 0.00020 0.00020 2.61060 R11 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R12 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R13 2.61041 0.00010 0.00000 0.00020 0.00020 2.61061 R14 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R15 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R16 2.02944 0.00000 0.00000 0.00002 0.00002 2.02946 A1 1.80441 -0.00001 0.00000 0.00006 0.00006 1.80447 A2 2.08796 0.00002 0.00000 0.00011 0.00011 2.08806 A3 2.07446 -0.00001 0.00000 -0.00006 -0.00006 2.07439 A4 1.76393 0.00000 0.00000 0.00010 0.00010 1.76403 A5 1.59526 0.00001 0.00000 -0.00009 -0.00009 1.59517 A6 2.00174 -0.00001 0.00000 -0.00010 -0.00010 2.00165 A7 2.12360 0.00005 0.00000 0.00021 0.00021 2.12380 A8 2.04995 -0.00002 0.00000 -0.00010 -0.00010 2.04985 A9 2.04995 -0.00002 0.00000 -0.00008 -0.00008 2.04988 A10 1.80451 -0.00001 0.00000 -0.00005 -0.00005 1.80446 A11 2.08791 0.00002 0.00000 0.00022 0.00022 2.08813 A12 2.07447 -0.00001 0.00000 -0.00014 -0.00014 2.07433 A13 1.76424 0.00000 0.00000 -0.00012 -0.00012 1.76412 A14 1.59505 0.00001 0.00000 0.00012 0.00012 1.59516 A15 2.00166 -0.00001 0.00000 -0.00006 -0.00006 2.00160 A16 1.80447 -0.00001 0.00000 0.00001 0.00001 1.80448 A17 1.59514 0.00001 0.00000 0.00000 0.00000 1.59514 A18 1.76413 0.00000 0.00000 0.00001 0.00001 1.76414 A19 2.07436 -0.00001 0.00000 0.00000 0.00000 2.07436 A20 2.08803 0.00001 0.00000 0.00006 0.00006 2.08808 A21 2.00168 -0.00001 0.00000 -0.00007 -0.00007 2.00161 A22 2.12358 0.00005 0.00000 0.00024 0.00024 2.12381 A23 2.04998 -0.00002 0.00000 -0.00011 -0.00011 2.04987 A24 2.04994 -0.00002 0.00000 -0.00010 -0.00010 2.04985 A25 1.80450 -0.00001 0.00000 -0.00004 -0.00004 1.80445 A26 1.59516 0.00001 0.00000 0.00002 0.00002 1.59519 A27 1.76402 0.00000 0.00000 0.00000 0.00000 1.76402 A28 2.07451 -0.00001 0.00000 -0.00015 -0.00015 2.07436 A29 2.08788 0.00002 0.00000 0.00021 0.00021 2.08809 A30 2.00172 -0.00001 0.00000 -0.00006 -0.00006 2.00165 D1 -1.13035 0.00000 0.00000 0.00038 0.00038 -1.12997 D2 1.63758 0.00000 0.00000 0.00045 0.00045 1.63803 D3 -3.07191 0.00000 0.00000 0.00016 0.00016 -3.07176 D4 -0.30399 0.00000 0.00000 0.00023 0.00023 -0.30375 D5 0.60096 0.00000 0.00000 0.00029 0.00029 0.60125 D6 -2.91429 0.00000 0.00000 0.00036 0.00036 -2.91393 D7 0.00043 0.00000 0.00000 -0.00058 -0.00058 -0.00015 D8 2.09727 -0.00001 0.00000 -0.00073 -0.00073 2.09654 D9 -2.17005 -0.00002 0.00000 -0.00079 -0.00079 -2.17084 D10 2.17091 0.00002 0.00000 -0.00039 -0.00039 2.17052 D11 -2.01543 0.00001 0.00000 -0.00055 -0.00055 -2.01597 D12 0.00044 0.00000 0.00000 -0.00060 -0.00060 -0.00016 D13 -2.09637 0.00001 0.00000 -0.00050 -0.00050 -2.09686 D14 0.00048 0.00000 0.00000 -0.00065 -0.00065 -0.00018 D15 2.01634 -0.00001 0.00000 -0.00071 -0.00071 2.01563 D16 1.12996 0.00000 0.00000 0.00016 0.00016 1.13012 D17 3.07196 -0.00001 0.00000 0.00007 0.00007 3.07203 D18 -0.60117 -0.00001 0.00000 0.00010 0.00010 -0.60108 D19 -1.63796 0.00000 0.00000 0.00009 0.00009 -1.63788 D20 0.30403 -0.00001 0.00000 0.00000 0.00000 0.30403 D21 2.91408 -0.00001 0.00000 0.00003 0.00003 2.91411 D22 0.00044 0.00000 0.00000 -0.00060 -0.00060 -0.00016 D23 -2.09624 0.00001 0.00000 -0.00060 -0.00060 -2.09684 D24 2.17111 0.00001 0.00000 -0.00053 -0.00053 2.17058 D25 -2.17017 -0.00001 0.00000 -0.00077 -0.00077 -2.17093 D26 2.01634 -0.00001 0.00000 -0.00077 -0.00077 2.01557 D27 0.00051 0.00000 0.00000 -0.00070 -0.00070 -0.00019 D28 2.09721 -0.00001 0.00000 -0.00072 -0.00072 2.09649 D29 0.00053 0.00000 0.00000 -0.00072 -0.00072 -0.00019 D30 -2.01531 0.00000 0.00000 -0.00065 -0.00065 -2.01596 D31 -1.13035 0.00000 0.00000 0.00039 0.00039 -1.12996 D32 1.63759 0.00000 0.00000 0.00044 0.00044 1.63804 D33 0.60084 0.00001 0.00000 0.00039 0.00039 0.60123 D34 -2.91441 0.00001 0.00000 0.00045 0.00045 -2.91396 D35 -3.07224 0.00001 0.00000 0.00035 0.00035 -3.07189 D36 -0.30430 0.00001 0.00000 0.00040 0.00040 -0.30389 D37 1.12992 0.00000 0.00000 0.00018 0.00018 1.13010 D38 -0.60136 0.00000 0.00000 0.00023 0.00023 -0.60113 D39 3.07162 0.00000 0.00000 0.00025 0.00025 3.07187 D40 -1.63803 0.00000 0.00000 0.00013 0.00013 -1.63790 D41 2.91388 0.00000 0.00000 0.00017 0.00017 2.91405 D42 0.30367 0.00000 0.00000 0.00020 0.00020 0.30387 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.136271D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1397 3.6382 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 1.5528 3.6382 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3161 1.5089 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3849 62.3252 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6311 121.8675 112.7375 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8575 121.8227 112.8417 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.066 101.3315 111.1992 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4014 107.2341 112.3225 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6913 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6731 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4535 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4536 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3907 100.0 62.3252 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6285 112.7375 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8582 112.8417 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0835 111.1992 101.3315 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3896 112.3225 107.2341 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6868 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3887 111.3488 59.7999 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3947 109.4122 104.7724 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0774 108.3445 106.1643 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8523 109.9612 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6351 109.9726 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6876 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6719 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4554 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4532 119.6796 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3901 59.7999 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3961 104.7724 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0708 106.1643 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8606 121.8227 109.9612 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6269 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6898 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7644 -92.8226 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.8262 86.0956 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.0077 -179.1081 -127.1654 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.4171 -0.1899 53.876 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4327 1.0921 -4.854 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9766 -179.9897 176.1873 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0247 -2.283 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1649 116.2379 -121.7602 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3345 -120.143 121.0626 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3842 117.91 -119.2978 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4756 -123.5691 118.942 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0251 0.05 1.7648 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1129 -119.7161 119.9012 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0272 -1.1952 -1.8591 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.5279 122.424 -119.0362 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7422 114.6688 -92.8226 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.0101 -127.1654 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.4446 -4.854 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8485 -64.2899 86.0956 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.4195 53.876 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 166.9648 176.1873 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0251 0.0 -2.283 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1057 -121.7602 116.2379 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3955 121.0626 -120.143 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3413 -119.2978 117.91 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.5278 118.942 -123.5691 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0291 1.7648 0.05 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1611 119.9012 -119.7161 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0302 -1.8591 -1.1952 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.4686 -119.0362 122.424 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7643 -114.6688 88.1074 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8272 64.2899 -90.8108 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.4254 6.7722 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9831 -174.2691 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.0264 125.2258 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.4349 -55.8156 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7399 88.1074 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.4552 -1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.991 179.1081 125.2258 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.8521 -90.8108 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9529 179.9897 -174.2691 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.399 0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146380 -2.417151 0.644257 2 6 0 -0.805768 -2.286863 0.337683 3 6 0 -0.361719 -1.376949 -0.602031 4 6 0 -0.857619 0.514408 0.266636 5 6 0 -1.449427 0.170064 1.466368 6 6 0 -2.641765 -0.525844 1.513570 7 1 0 -2.449570 -3.088825 1.425448 8 1 0 -0.093994 -2.635339 1.066078 9 1 0 -0.819451 0.134871 2.338433 10 1 0 -3.380251 -0.341244 0.755537 11 1 0 -3.039998 -0.833000 2.462465 12 1 0 -2.872373 -2.278683 -0.135379 13 1 0 0.692449 -1.257538 -0.768724 14 1 0 -0.977247 -1.174291 -1.458834 15 1 0 -1.485687 0.762972 -0.568712 16 1 0 0.100792 0.998922 0.267047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381377 0.000000 3 C 2.412522 1.381371 0.000000 4 C 3.224522 2.802652 2.139563 0.000000 5 C 2.802729 2.779337 2.802611 1.381364 0.000000 6 C 2.139662 2.802638 3.224710 2.412498 1.381371 7 H 1.073932 2.128018 3.376434 4.106147 3.409152 8 H 2.106615 1.076390 2.106610 3.338133 3.141292 9 H 3.338231 3.141334 3.337880 2.106620 1.076385 10 H 2.417481 3.253921 3.468027 2.708290 2.120094 11 H 2.571764 3.408842 4.106117 3.376382 2.127972 12 H 1.074278 2.120074 2.708186 3.467306 3.253725 13 H 3.376412 2.127980 1.073925 2.571862 3.409005 14 H 2.708240 2.120070 1.074271 2.417285 3.253775 15 H 3.467130 3.253512 2.417370 1.074272 2.120001 16 H 4.106290 3.409285 2.571766 1.073921 2.128040 6 7 8 9 10 6 C 0.000000 7 H 2.571687 0.000000 8 H 3.337867 2.425601 0.000000 9 H 2.106602 3.725997 3.133566 0.000000 10 H 1.074268 2.977272 4.019800 3.047941 0.000000 11 H 1.073935 2.552011 3.725220 2.425487 1.808646 12 H 2.417572 1.808666 3.047966 4.019885 2.192109 13 H 4.106242 4.247385 2.425556 3.725462 4.444080 14 H 3.467894 3.761949 3.047946 4.019707 3.372215 15 H 2.708036 4.443207 4.019684 3.047929 2.561699 16 H 3.376440 4.955393 3.726156 2.425710 3.761958 11 12 13 14 15 11 H 0.000000 12 H 2.977733 0.000000 13 H 4.954995 3.761890 0.000000 14 H 4.443874 2.561780 1.808609 0.000000 15 H 3.761787 3.370807 2.977708 2.191762 0.000000 16 H 4.247395 4.443462 2.552350 2.977196 1.808613 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 -1.069603 1.206402 -0.178587 2 6 0 -1.389661 0.000299 0.413932 3 6 0 -1.070018 -1.206120 -0.178155 4 6 0 1.069545 -1.206394 -0.178568 5 6 0 1.389676 -0.000312 0.413928 6 6 0 1.070058 1.206104 -0.178179 7 1 0 -1.275704 2.123976 0.339979 8 1 0 -1.566749 0.000519 1.475655 9 1 0 1.566817 -0.000502 1.475637 10 1 0 1.096447 1.281015 -1.249507 11 1 0 1.276307 2.123381 0.340861 12 1 0 -1.095662 1.280812 -1.249968 13 1 0 -1.276486 -2.123409 0.340755 14 1 0 -1.096286 -1.280968 -1.249493 15 1 0 1.095476 -1.280683 -1.249954 16 1 0 1.275864 -2.124014 0.339806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356479 3.7595788 2.3807615 ********************************************************************** 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 -- -11.16951 -11.16895 -11.16862 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03912 -0.94471 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72503 -0.66476 -0.62740 -0.61207 Alpha occ. eigenvalues -- -0.56347 -0.54063 -0.52291 -0.50440 -0.48526 Alpha occ. eigenvalues -- -0.47662 -0.31354 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17077 0.26438 0.28738 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34074 0.35699 0.37640 0.38691 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43033 0.48102 0.53552 Alpha virt. eigenvalues -- 0.59320 0.63307 0.84112 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96902 0.98628 1.00491 1.01010 1.07042 Alpha virt. eigenvalues -- 1.08312 1.09480 1.12984 1.16182 1.18654 Alpha virt. eigenvalues -- 1.25695 1.25784 1.31753 1.32585 1.32653 Alpha virt. eigenvalues -- 1.36832 1.37295 1.37360 1.40832 1.41341 Alpha virt. eigenvalues -- 1.43861 1.46677 1.47395 1.61232 1.78610 Alpha virt. eigenvalues -- 1.84858 1.86681 1.97401 2.11083 2.63480 Alpha virt. eigenvalues -- 2.69610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342329 0.439223 -0.105883 -0.020029 -0.033022 0.081125 2 C 0.439223 5.282108 0.439186 -0.033027 -0.086098 -0.033025 3 C -0.105883 0.439186 5.342375 0.081163 -0.033028 -0.020029 4 C -0.020029 -0.033027 0.081163 5.342352 0.439185 -0.105890 5 C -0.033022 -0.086098 -0.033028 0.439185 5.282118 0.439226 6 C 0.081125 -0.033025 -0.020029 -0.105890 0.439226 5.342349 7 H 0.392465 -0.044245 0.003250 0.000121 0.000418 -0.009505 8 H -0.043470 0.407776 -0.043472 0.000475 -0.000293 0.000475 9 H 0.000476 -0.000293 0.000474 -0.043469 0.407776 -0.043470 10 H -0.016296 -0.000076 0.000332 0.000908 -0.054291 0.395201 11 H -0.009501 0.000418 0.000121 0.003251 -0.044253 0.392468 12 H 0.395202 -0.054299 0.000909 0.000333 -0.000075 -0.016297 13 H 0.003251 -0.044247 0.392469 -0.009501 0.000417 0.000121 14 H 0.000908 -0.054296 0.395199 -0.016310 -0.000075 0.000333 15 H 0.000334 -0.000075 -0.016311 0.395203 -0.054312 0.000910 16 H 0.000121 0.000417 -0.009506 0.392466 -0.044235 0.003250 7 8 9 10 11 12 1 C 0.392465 -0.043470 0.000476 -0.016296 -0.009501 0.395202 2 C -0.044245 0.407776 -0.000293 -0.000076 0.000418 -0.054299 3 C 0.003250 -0.043472 0.000474 0.000332 0.000121 0.000909 4 C 0.000121 0.000475 -0.043469 0.000908 0.003251 0.000333 5 C 0.000418 -0.000293 0.407776 -0.054291 -0.044253 -0.000075 6 C -0.009505 0.000475 -0.043470 0.395201 0.392468 -0.016297 7 H 0.468338 -0.002371 -0.000007 0.000226 -0.000082 -0.023474 8 H -0.002371 0.469738 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469736 0.002373 -0.002372 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477395 -0.023476 -0.001578 11 H -0.000082 -0.000007 -0.002372 -0.023476 0.468356 0.000227 12 H -0.023474 0.002373 -0.000006 -0.001578 0.000227 0.477409 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003251 0.000908 0.000334 0.000121 2 C -0.044247 -0.054296 -0.000075 0.000417 3 C 0.392469 0.395199 -0.016311 -0.009506 4 C -0.009501 -0.016310 0.395203 0.392466 5 C 0.000417 -0.000075 -0.054312 -0.044235 6 C 0.000121 0.000333 0.000910 0.003250 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468351 -0.023478 0.000227 -0.000082 14 H -0.023478 0.477417 -0.001579 0.000226 15 H 0.000227 -0.001579 0.477439 -0.023476 16 H -0.000082 0.000226 -0.023476 0.468332 Mulliken atomic charges: 1 1 C -0.427233 2 C -0.219446 3 C -0.427249 4 C -0.427231 5 C -0.219457 6 C -0.427240 7 H 0.214958 8 H 0.208751 9 H 0.208752 10 H 0.217646 11 H 0.214944 12 H 0.217632 13 H 0.214943 14 H 0.217644 15 H 0.217630 16 H 0.214957 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005358 2 C -0.010695 3 C 0.005338 4 C 0.005356 5 C -0.010706 6 C 0.005349 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.6973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8249 YY= -35.7174 ZZ= -36.1417 XY= 0.0011 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9302 YY= 3.1773 ZZ= 2.7529 XY= 0.0011 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0003 ZZZ= -1.4125 XYY= 0.0000 XXY= -0.0016 XXZ= 2.2473 XZZ= 0.0000 YZZ= 0.0010 YYZ= 1.4210 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0802 YYYY= -307.7397 ZZZZ= -89.1427 XXXY= 0.0083 XXXZ= 0.0005 YYYX= -0.0024 YYYZ= 0.0012 ZZZX= 0.0001 ZZZY= -0.0004 XXYY= -116.4537 XXZZ= -75.9854 YYZZ= -68.2215 XXYZ= -0.0017 YYXZ= 0.0000 ZZXY= 0.0036 N-N= 2.288497353200D+02 E-N=-9.960460557294D+02 KE= 2.312147986162D+02 1|1|UNPC-CHWS-122|FTS|RHF|3-21G|C6H10|HL1910|15-Mar-2013|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.146379 5341,-2.4171507152,0.6442569133|C,-0.8057679957,-2.2868633165,0.337683 4262|C,-0.3617193409,-1.3769494695,-0.6020305659|C,-0.8576185615,0.514 4081204,0.2666362069|C,-1.4494265299,0.1700636891,1.4663679374|C,-2.64 17648674,-0.525844162,1.5135697867|H,-2.4495704722,-3.0888251949,1.425 4475483|H,-0.0939936531,-2.6353385912,1.0660777869|H,-0.8194505218,0.1 348709307,2.3384328895|H,-3.3802507427,-0.3412435098,0.755537263|H,-3. 0399981504,-0.8329996907,2.46246522|H,-2.8723732181,-2.2786826553,-0.1 353789221|H,0.6924487561,-1.25753847,-0.7687236099|H,-0.9772471864,-1. 1742912168,-1.458834403|H,-1.4856867785,0.7629721217,-0.5687116366|H,0 .1007924766,0.9989219501,0.2670474594||Version=EM64W-G09RevC.01|State= 1-A|HF=-231.6028024|RMSD=3.553e-009|RMSF=3.048e-005|Dipole=-0.0393749, 0.0112447,-0.0469242|Quadrupole=1.8728062,-2.9389339,1.0661278,1.42261 28,0.486806,-2.3880426|PG=C01 [X(C6H10)]||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 12:54:15 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=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; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: E:\3rdyearcomplab\Module3\1_5hexadiene\TS\Boat\boat_ts_QST2_redo.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1463795341,-2.4171507152,0.6442569133 C,0,-0.8057679957,-2.2868633165,0.3376834262 C,0,-0.3617193409,-1.3769494695,-0.6020305659 C,0,-0.8576185615,0.5144081204,0.2666362069 C,0,-1.4494265299,0.1700636891,1.4663679374 C,0,-2.6417648674,-0.525844162,1.5135697867 H,0,-2.4495704722,-3.0888251949,1.4254475483 H,0,-0.0939936531,-2.6353385912,1.0660777869 H,0,-0.8194505218,0.1348709307,2.3384328895 H,0,-3.3802507427,-0.3412435098,0.755537263 H,0,-3.0399981504,-0.8329996907,2.46246522 H,0,-2.8723732181,-2.2786826553,-0.1353789221 H,0,0.6924487561,-1.25753847,-0.7687236099 H,0,-0.9772471864,-1.1742912168,-1.458834403 H,0,-1.4856867785,0.7629721217,-0.5687116366 H,0,0.1007924766,0.9989219501,0.2670474594 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3849 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6311 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8575 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.066 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4014 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6913 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6731 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4535 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4536 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3907 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6285 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8582 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0835 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3896 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6868 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3887 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3947 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0774 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8523 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6351 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6876 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6719 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4554 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4532 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3901 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3961 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0708 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8606 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6269 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6898 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7644 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.8262 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.0077 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.4171 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.4327 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9766 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0247 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1649 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.3345 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.3842 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.4756 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0251 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1129 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0272 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.5279 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7422 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 176.0101 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.4446 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.8485 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.4195 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 166.9648 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0251 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.1057 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.3955 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.3413 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.5278 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0291 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.1611 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0302 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.4686 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7643 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.8272 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.4254 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -166.9831 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -176.0264 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.4349 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7399 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.4552 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 175.991 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.8521 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9529 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.399 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146380 -2.417151 0.644257 2 6 0 -0.805768 -2.286863 0.337683 3 6 0 -0.361719 -1.376949 -0.602031 4 6 0 -0.857619 0.514408 0.266636 5 6 0 -1.449427 0.170064 1.466368 6 6 0 -2.641765 -0.525844 1.513570 7 1 0 -2.449570 -3.088825 1.425448 8 1 0 -0.093994 -2.635339 1.066078 9 1 0 -0.819451 0.134871 2.338433 10 1 0 -3.380251 -0.341244 0.755537 11 1 0 -3.039998 -0.833000 2.462465 12 1 0 -2.872373 -2.278683 -0.135379 13 1 0 0.692449 -1.257538 -0.768724 14 1 0 -0.977247 -1.174291 -1.458834 15 1 0 -1.485687 0.762972 -0.568712 16 1 0 0.100792 0.998922 0.267047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381377 0.000000 3 C 2.412522 1.381371 0.000000 4 C 3.224522 2.802652 2.139563 0.000000 5 C 2.802729 2.779337 2.802611 1.381364 0.000000 6 C 2.139662 2.802638 3.224710 2.412498 1.381371 7 H 1.073932 2.128018 3.376434 4.106147 3.409152 8 H 2.106615 1.076390 2.106610 3.338133 3.141292 9 H 3.338231 3.141334 3.337880 2.106620 1.076385 10 H 2.417481 3.253921 3.468027 2.708290 2.120094 11 H 2.571764 3.408842 4.106117 3.376382 2.127972 12 H 1.074278 2.120074 2.708186 3.467306 3.253725 13 H 3.376412 2.127980 1.073925 2.571862 3.409005 14 H 2.708240 2.120070 1.074271 2.417285 3.253775 15 H 3.467130 3.253512 2.417370 1.074272 2.120001 16 H 4.106290 3.409285 2.571766 1.073921 2.128040 6 7 8 9 10 6 C 0.000000 7 H 2.571687 0.000000 8 H 3.337867 2.425601 0.000000 9 H 2.106602 3.725997 3.133566 0.000000 10 H 1.074268 2.977272 4.019800 3.047941 0.000000 11 H 1.073935 2.552011 3.725220 2.425487 1.808646 12 H 2.417572 1.808666 3.047966 4.019885 2.192109 13 H 4.106242 4.247385 2.425556 3.725462 4.444080 14 H 3.467894 3.761949 3.047946 4.019707 3.372215 15 H 2.708036 4.443207 4.019684 3.047929 2.561699 16 H 3.376440 4.955393 3.726156 2.425710 3.761958 11 12 13 14 15 11 H 0.000000 12 H 2.977733 0.000000 13 H 4.954995 3.761890 0.000000 14 H 4.443874 2.561780 1.808609 0.000000 15 H 3.761787 3.370807 2.977708 2.191762 0.000000 16 H 4.247395 4.443462 2.552350 2.977196 1.808613 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 -1.069603 1.206402 -0.178587 2 6 0 -1.389661 0.000299 0.413932 3 6 0 -1.070018 -1.206120 -0.178155 4 6 0 1.069545 -1.206394 -0.178568 5 6 0 1.389676 -0.000312 0.413928 6 6 0 1.070058 1.206104 -0.178179 7 1 0 -1.275704 2.123976 0.339979 8 1 0 -1.566749 0.000519 1.475655 9 1 0 1.566817 -0.000502 1.475637 10 1 0 1.096447 1.281015 -1.249507 11 1 0 1.276307 2.123381 0.340861 12 1 0 -1.095662 1.280812 -1.249968 13 1 0 -1.276486 -2.123409 0.340755 14 1 0 -1.096286 -1.280968 -1.249493 15 1 0 1.095476 -1.280683 -1.249954 16 1 0 1.275864 -2.124014 0.339806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356479 3.7595788 2.3807615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 228.8497353200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: E:\3rdyearcomplab\Module3\1_5hexadiene\TS\Boat\boat_ts_QST2_redo.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=4687320. SCF Done: E(RHF) = -231.602802390 A.U. after 1 cycles Convg = 0.5584D-09 -V/T = 2.0017 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=4652463. 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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.21D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.25D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.05D-14 3.73D-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=4652799. 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= 7.60D-02 1.40D-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= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 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 -- -11.16951 -11.16895 -11.16862 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03912 -0.94471 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72503 -0.66476 -0.62740 -0.61207 Alpha occ. eigenvalues -- -0.56347 -0.54063 -0.52291 -0.50440 -0.48526 Alpha occ. eigenvalues -- -0.47662 -0.31354 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17077 0.26438 0.28738 0.30575 Alpha virt. eigenvalues -- 0.31836 0.34074 0.35699 0.37640 0.38691 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43033 0.48102 0.53552 Alpha virt. eigenvalues -- 0.59320 0.63307 0.84112 0.87174 0.96821 Alpha virt. eigenvalues -- 0.96902 0.98628 1.00491 1.01010 1.07042 Alpha virt. eigenvalues -- 1.08312 1.09480 1.12984 1.16182 1.18654 Alpha virt. eigenvalues -- 1.25695 1.25784 1.31753 1.32585 1.32653 Alpha virt. eigenvalues -- 1.36832 1.37295 1.37360 1.40832 1.41341 Alpha virt. eigenvalues -- 1.43861 1.46677 1.47395 1.61232 1.78610 Alpha virt. eigenvalues -- 1.84858 1.86681 1.97401 2.11083 2.63480 Alpha virt. eigenvalues -- 2.69610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342329 0.439223 -0.105883 -0.020029 -0.033022 0.081125 2 C 0.439223 5.282108 0.439186 -0.033027 -0.086098 -0.033025 3 C -0.105883 0.439186 5.342375 0.081163 -0.033028 -0.020029 4 C -0.020029 -0.033027 0.081163 5.342352 0.439185 -0.105890 5 C -0.033022 -0.086098 -0.033028 0.439185 5.282118 0.439226 6 C 0.081125 -0.033025 -0.020029 -0.105890 0.439226 5.342349 7 H 0.392465 -0.044245 0.003250 0.000121 0.000418 -0.009505 8 H -0.043470 0.407776 -0.043472 0.000475 -0.000293 0.000475 9 H 0.000476 -0.000293 0.000474 -0.043469 0.407776 -0.043470 10 H -0.016296 -0.000076 0.000332 0.000908 -0.054291 0.395201 11 H -0.009501 0.000418 0.000121 0.003251 -0.044253 0.392468 12 H 0.395202 -0.054299 0.000909 0.000333 -0.000075 -0.016297 13 H 0.003251 -0.044247 0.392469 -0.009501 0.000417 0.000121 14 H 0.000908 -0.054296 0.395199 -0.016310 -0.000075 0.000333 15 H 0.000334 -0.000075 -0.016311 0.395203 -0.054312 0.000910 16 H 0.000121 0.000417 -0.009506 0.392466 -0.044235 0.003250 7 8 9 10 11 12 1 C 0.392465 -0.043470 0.000476 -0.016296 -0.009501 0.395202 2 C -0.044245 0.407776 -0.000293 -0.000076 0.000418 -0.054299 3 C 0.003250 -0.043472 0.000474 0.000332 0.000121 0.000909 4 C 0.000121 0.000475 -0.043469 0.000908 0.003251 0.000333 5 C 0.000418 -0.000293 0.407776 -0.054291 -0.044253 -0.000075 6 C -0.009505 0.000475 -0.043470 0.395201 0.392468 -0.016297 7 H 0.468338 -0.002371 -0.000007 0.000226 -0.000082 -0.023474 8 H -0.002371 0.469738 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469736 0.002373 -0.002372 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477395 -0.023476 -0.001578 11 H -0.000082 -0.000007 -0.002372 -0.023476 0.468356 0.000227 12 H -0.023474 0.002373 -0.000006 -0.001578 0.000227 0.477409 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003251 0.000908 0.000334 0.000121 2 C -0.044247 -0.054296 -0.000075 0.000417 3 C 0.392469 0.395199 -0.016311 -0.009506 4 C -0.009501 -0.016310 0.395203 0.392466 5 C 0.000417 -0.000075 -0.054312 -0.044235 6 C 0.000121 0.000333 0.000910 0.003250 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468351 -0.023478 0.000227 -0.000082 14 H -0.023478 0.477417 -0.001579 0.000226 15 H 0.000227 -0.001579 0.477439 -0.023476 16 H -0.000082 0.000226 -0.023476 0.468332 Mulliken atomic charges: 1 1 C -0.427233 2 C -0.219446 3 C -0.427249 4 C -0.427231 5 C -0.219457 6 C -0.427240 7 H 0.214958 8 H 0.208751 9 H 0.208752 10 H 0.217646 11 H 0.214944 12 H 0.217632 13 H 0.214943 14 H 0.217644 15 H 0.217630 16 H 0.214957 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005358 2 C -0.010695 3 C 0.005338 4 C 0.005356 5 C -0.010706 6 C 0.005349 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064400 2 C -0.168953 3 C 0.064356 4 C 0.064439 5 C -0.168965 6 C 0.064343 7 H 0.004948 8 H 0.022914 9 H 0.022916 10 H 0.003723 11 H 0.004920 12 H 0.003709 13 H 0.004909 14 H 0.003714 15 H 0.003693 16 H 0.004934 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073056 2 C -0.146039 3 C 0.072979 4 C 0.073066 5 C -0.146049 6 C 0.072987 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.6973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8249 YY= -35.7174 ZZ= -36.1417 XY= 0.0011 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9302 YY= 3.1773 ZZ= 2.7529 XY= 0.0011 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0003 ZZZ= -1.4125 XYY= 0.0000 XXY= -0.0016 XXZ= 2.2473 XZZ= 0.0000 YZZ= 0.0010 YYZ= 1.4210 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0802 YYYY= -307.7397 ZZZZ= -89.1427 XXXY= 0.0083 XXXZ= 0.0005 YYYX= -0.0024 YYYZ= 0.0012 ZZZX= 0.0001 ZZZY= -0.0004 XXYY= -116.4537 XXZZ= -75.9854 YYZZ= -68.2215 XXYZ= -0.0017 YYXZ= 0.0000 ZZXY= 0.0036 N-N= 2.288497353200D+02 E-N=-9.960460557941D+02 KE= 2.312147986372D+02 Exact polarizability: 63.729 0.003 74.221 0.000 -0.001 50.336 Approx polarizability: 59.548 0.003 74.137 0.000 -0.001 47.599 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 --- -839.9914 -7.4236 -7.1658 -2.0292 -0.0007 -0.0005 Low frequencies --- 0.0002 155.0920 382.2380 ****** 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 -- -839.9914 155.0920 382.2380 Red. masses -- 8.4552 2.2249 5.3913 Frc consts -- 3.5150 0.0315 0.4641 IR Inten -- 1.6288 0.0000 0.0611 Raman Activ -- 26.9978 0.1932 41.9674 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3146 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2873 441.9497 459.3689 Red. masses -- 4.5465 2.1418 2.1548 Frc consts -- 0.4186 0.2465 0.2679 IR Inten -- 0.0000 12.2900 0.0033 Raman Activ -- 21.0699 18.1324 1.7756 Depolar (P) -- 0.7500 0.7500 0.1194 Depolar (U) -- 0.8571 0.8571 0.2133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.21 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 14 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.21 -0.06 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 7 8 9 A A A Frequencies -- 459.8319 494.3245 858.6141 Red. masses -- 1.7180 1.8149 1.4365 Frc consts -- 0.2140 0.2613 0.6240 IR Inten -- 2.7196 0.0408 0.1263 Raman Activ -- 0.6702 8.2026 5.1405 Depolar (P) -- 0.7500 0.1995 0.7296 Depolar (U) -- 0.8571 0.3327 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.03 -0.05 0.08 0.02 0.00 0.03 0.01 2 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.02 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.04 0.01 4 6 0.01 -0.09 0.03 0.05 -0.08 0.02 0.00 -0.04 0.01 5 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.02 0.09 0.03 0.05 0.08 0.02 0.00 0.03 0.01 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 -0.13 0.00 0.10 0.32 0.00 -0.04 -0.23 0.00 -0.07 9 1 -0.13 0.00 -0.10 -0.32 0.00 -0.04 0.23 0.00 -0.07 10 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.21 -0.08 0.01 11 1 -0.03 -0.04 0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 0.09 -0.36 -0.05 -0.12 0.32 0.04 0.21 -0.08 0.01 13 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.7338 872.1743 886.2099 Red. masses -- 1.2600 1.4576 1.0883 Frc consts -- 0.5564 0.6533 0.5036 IR Inten -- 15.9760 71.9378 7.3429 Raman Activ -- 1.1383 6.2457 0.6208 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.30 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.19 -0.18 0.02 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.19 -0.18 0.02 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.19 -0.18 -0.02 16 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.4167 1085.3971 1106.0078 Red. masses -- 1.2297 1.0422 1.8264 Frc consts -- 0.6978 0.7234 1.3163 IR Inten -- 0.0000 0.0000 2.6518 Raman Activ -- 0.7803 3.8347 7.1351 Depolar (P) -- 0.7500 0.7500 0.0468 Depolar (U) -- 0.8571 0.8571 0.0895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.4968 1131.3529 1160.8874 Red. masses -- 1.0766 1.9121 1.2599 Frc consts -- 0.7950 1.4420 1.0004 IR Inten -- 0.2050 26.5236 0.1521 Raman Activ -- 0.0001 0.1150 19.2808 Depolar (P) -- 0.7473 0.7500 0.3206 Depolar (U) -- 0.8554 0.8571 0.4855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.6747 1188.4210 1198.3518 Red. masses -- 1.2212 1.2189 1.2364 Frc consts -- 0.9726 1.0143 1.0461 IR Inten -- 31.4503 0.0000 0.0000 Raman Activ -- 2.9746 5.4219 6.9336 Depolar (P) -- 0.7500 0.1485 0.7500 Depolar (U) -- 0.8571 0.2586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.06 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.7142 1396.7247 1403.2225 Red. masses -- 1.2706 1.4480 2.0925 Frc consts -- 1.1119 1.6643 2.4276 IR Inten -- 20.3896 3.5287 2.0996 Raman Activ -- 3.2478 7.0538 2.6160 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 13 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.7874 1423.7002 1583.1187 Red. masses -- 1.8753 1.3462 1.3349 Frc consts -- 2.2210 1.6077 1.9712 IR Inten -- 0.1068 0.0000 10.4142 Raman Activ -- 9.9460 8.8166 0.0188 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.03 -0.19 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.03 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.8180 1671.5072 1687.2148 Red. masses -- 1.1980 1.2694 1.3894 Frc consts -- 1.8065 2.0896 2.3304 IR Inten -- 0.0000 0.5780 3.3799 Raman Activ -- 9.3025 3.5436 18.3213 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 -0.01 -0.07 0.02 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.02 -0.01 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.02 -0.01 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.01 -0.07 0.02 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.01 0.09 -0.04 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.04 -0.16 0.42 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.18 0.02 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.18 0.02 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.11 -0.47 -0.08 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.04 -0.16 0.42 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.11 -0.47 -0.08 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.05 0.05 0.02 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.03 -0.04 0.00 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.03 -0.04 0.00 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.05 0.05 0.02 31 32 33 A A A Frequencies -- 1687.2369 1747.8352 3301.8814 Red. masses -- 1.3341 2.8589 1.0710 Frc consts -- 2.2376 5.1459 6.8794 IR Inten -- 5.1410 0.0000 0.3984 Raman Activ -- 15.6301 22.1820 20.6989 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.01 -0.06 -0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.01 0.09 0.04 -0.02 0.12 0.03 0.00 0.02 0.00 4 6 -0.01 0.09 0.04 -0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 -0.01 -0.06 -0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 0.00 0.02 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.05 0.08 -0.11 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 0.14 -0.03 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 0.14 -0.03 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 0.00 0.06 0.02 0.01 0.30 0.08 0.00 -0.01 0.20 11 1 -0.05 0.08 -0.11 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 0.00 0.06 0.02 0.01 -0.30 -0.08 0.00 0.01 -0.20 13 1 -0.03 -0.17 -0.43 -0.01 0.00 -0.20 -0.04 -0.21 0.12 14 1 -0.11 -0.46 0.08 -0.01 -0.30 0.08 0.00 -0.01 -0.18 15 1 0.11 -0.46 0.08 -0.01 0.30 -0.08 0.00 0.01 0.18 16 1 0.03 -0.17 -0.43 -0.01 0.00 0.20 -0.04 0.21 -0.12 34 35 36 A A A Frequencies -- 3302.6945 3307.1680 3308.7770 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8058 6.9701 6.9366 IR Inten -- 0.0008 27.4598 31.0532 Raman Activ -- 26.8794 77.7206 2.1287 Depolar (P) -- 0.7500 0.6993 0.7500 Depolar (U) -- 0.8571 0.8230 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.25 0.15 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 0.01 -0.11 0.00 0.64 -0.07 0.00 0.40 9 1 0.00 0.00 -0.01 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 -0.05 -0.25 -0.15 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 0.02 0.35 16 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.3699 3324.4917 3379.7019 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8451 6.9309 7.5039 IR Inten -- 30.8819 1.1561 0.0001 Raman Activ -- 0.2585 361.4907 23.5939 Depolar (P) -- 0.7248 0.0786 0.7500 Depolar (U) -- 0.8405 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 -0.03 0.31 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 0.03 -0.31 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 14 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.02 -0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.7987 3396.7298 3403.5502 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5205 7.5726 7.6025 IR Inten -- 1.5979 12.6490 40.0341 Raman Activ -- 36.0078 92.0839 97.9965 Depolar (P) -- 0.7500 0.7500 0.6016 Depolar (U) -- 0.8571 0.8571 0.7512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 397.90152 480.03814 758.05208 X 1.00000 0.00009 0.00000 Y -0.00009 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21768 0.18043 0.11426 Rotational constants (GHZ): 4.53565 3.75958 2.38076 1 imaginary frequencies ignored. Zero-point vibrational energy 398762.4 (Joules/Mol) 95.30651 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.14 549.95 568.73 635.87 660.93 (Kelvin) 661.59 711.22 1235.35 1245.60 1254.86 1275.06 1412.04 1561.64 1591.30 1610.70 1627.76 1670.26 1672.83 1709.87 1724.16 1753.46 2009.57 2018.92 2039.88 2048.38 2277.75 2301.78 2404.92 2427.52 2427.55 2514.74 4750.66 4751.83 4758.27 4760.59 4772.95 4783.20 4862.63 4868.53 4887.13 4896.94 Zero-point correction= 0.151881 (Hartree/Particle) Thermal correction to Energy= 0.157509 Thermal correction to Enthalpy= 0.158453 Thermal correction to Gibbs Free Energy= 0.123035 Sum of electronic and zero-point Energies= -231.450922 Sum of electronic and thermal Energies= -231.445293 Sum of electronic and thermal Enthalpies= -231.444349 Sum of electronic and thermal Free Energies= -231.479767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.556 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.061 15.595 8.940 Vibration 1 0.620 1.897 2.609 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.255750D-56 -56.592184 -130.308318 Total V=0 0.185306D+14 13.267889 30.550444 Vib (Bot) 0.642388D-69 -69.192203 -159.320934 Vib (Bot) 1 0.130546D+01 0.115763 0.266555 Vib (Bot) 2 0.472277D+00 -0.325803 -0.750190 Vib (Bot) 3 0.452453D+00 -0.344426 -0.793071 Vib (Bot) 4 0.390548D+00 -0.408326 -0.940204 Vib (Bot) 5 0.370458D+00 -0.431261 -0.993015 Vib (Bot) 6 0.369943D+00 -0.431865 -0.994406 Vib (Bot) 7 0.334151D+00 -0.476057 -1.096161 Vib (V=0) 0.465447D+01 0.667870 1.537829 Vib (V=0) 1 0.189794D+01 0.278281 0.640767 Vib (V=0) 2 0.118778D+01 0.074737 0.172089 Vib (V=0) 3 0.117432D+01 0.069788 0.160693 Vib (V=0) 4 0.113445D+01 0.054786 0.126149 Vib (V=0) 5 0.112229D+01 0.050103 0.115367 Vib (V=0) 6 0.112198D+01 0.049985 0.115094 Vib (V=0) 7 0.110138D+01 0.041937 0.096563 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136214D+06 5.134222 11.821982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050441 -0.000049648 0.000036518 2 6 -0.000001576 -0.000033910 0.000015257 3 6 0.000062534 0.000036230 -0.000073333 4 6 0.000051055 0.000057700 -0.000062149 5 6 -0.000000862 0.000011281 0.000033532 6 6 -0.000074068 -0.000025332 0.000057914 7 1 -0.000022134 -0.000004860 -0.000005392 8 1 -0.000011095 -0.000002982 -0.000016355 9 1 -0.000008302 0.000008787 -0.000010672 10 1 0.000015157 0.000003147 0.000014076 11 1 -0.000026234 -0.000000827 -0.000005839 12 1 0.000019774 -0.000012005 0.000015057 13 1 0.000008589 0.000018762 -0.000015062 14 1 0.000013212 -0.000021867 0.000011081 15 1 0.000009360 0.000013045 0.000021108 16 1 0.000015033 0.000002479 -0.000015742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074068 RMS 0.000030481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110402 RMS 0.000025272 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01655 Eigenvalues --- 0.01702 0.03081 0.03119 0.03764 0.03994 Eigenvalues --- 0.04923 0.04999 0.05487 0.05885 0.06445 Eigenvalues --- 0.06457 0.06622 0.06645 0.06917 0.07540 Eigenvalues --- 0.08524 0.08744 0.10162 0.13079 0.13197 Eigenvalues --- 0.14244 0.16306 0.22111 0.38581 0.38608 Eigenvalues --- 0.38960 0.39083 0.39270 0.39607 0.39767 Eigenvalues --- 0.39803 0.39881 0.40181 0.40264 0.48040 Eigenvalues --- 0.48526 0.57805 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R5 R10 1 -0.55518 0.55516 -0.14993 0.14993 0.14993 R13 D41 D21 D6 D34 1 -0.14993 0.11751 -0.11748 -0.11745 0.11742 Angle between quadratic step and forces= 71.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033836 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00008 0.00000 0.00013 0.00013 2.61055 R2 4.04337 0.00004 0.00000 0.00061 0.00061 4.04398 R3 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R4 2.03009 -0.00003 0.00000 -0.00006 -0.00006 2.03003 R5 2.61041 0.00011 0.00000 0.00014 0.00014 2.61055 R6 2.03408 -0.00002 0.00000 -0.00004 -0.00004 2.03404 R7 4.04319 0.00004 0.00000 0.00079 0.00079 4.04398 R8 2.02943 0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R10 2.61040 0.00011 0.00000 0.00015 0.00015 2.61055 R11 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R12 2.02942 0.00001 0.00000 0.00003 0.00003 2.02944 R13 2.61041 0.00010 0.00000 0.00014 0.00014 2.61055 R14 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R15 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 -0.00001 0.00000 0.00001 0.00001 1.80442 A2 2.08796 0.00002 0.00000 0.00014 0.00014 2.08810 A3 2.07446 -0.00001 0.00000 -0.00007 -0.00007 2.07439 A4 1.76393 0.00000 0.00000 0.00013 0.00013 1.76406 A5 1.59526 0.00001 0.00000 -0.00013 -0.00013 1.59512 A6 2.00174 -0.00001 0.00000 -0.00009 -0.00009 2.00165 A7 2.12360 0.00005 0.00000 0.00019 0.00019 2.12379 A8 2.04995 -0.00002 0.00000 -0.00006 -0.00006 2.04989 A9 2.04995 -0.00002 0.00000 -0.00006 -0.00006 2.04989 A10 1.80451 -0.00001 0.00000 -0.00009 -0.00009 1.80442 A11 2.08791 0.00002 0.00000 0.00019 0.00019 2.08810 A12 2.07447 -0.00001 0.00000 -0.00008 -0.00008 2.07439 A13 1.76424 0.00000 0.00000 -0.00018 -0.00018 1.76406 A14 1.59505 0.00001 0.00000 0.00008 0.00008 1.59512 A15 2.00166 -0.00001 0.00000 -0.00001 -0.00001 2.00165 A16 1.80447 -0.00001 0.00000 -0.00006 -0.00006 1.80442 A17 1.59514 0.00001 0.00000 -0.00001 -0.00001 1.59512 A18 1.76413 0.00000 0.00000 -0.00007 -0.00007 1.76406 A19 2.07436 -0.00001 0.00000 0.00002 0.00002 2.07439 A20 2.08803 0.00001 0.00000 0.00007 0.00007 2.08810 A21 2.00168 -0.00001 0.00000 -0.00002 -0.00002 2.00165 A22 2.12358 0.00005 0.00000 0.00021 0.00021 2.12379 A23 2.04998 -0.00002 0.00000 -0.00009 -0.00009 2.04989 A24 2.04994 -0.00002 0.00000 -0.00005 -0.00005 2.04989 A25 1.80450 -0.00001 0.00000 -0.00008 -0.00008 1.80442 A26 1.59516 0.00001 0.00000 -0.00004 -0.00004 1.59512 A27 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A28 2.07451 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A29 2.08788 0.00002 0.00000 0.00022 0.00022 2.08810 A30 2.00172 -0.00001 0.00000 -0.00006 -0.00006 2.00165 D1 -1.13035 0.00000 0.00000 0.00020 0.00020 -1.13015 D2 1.63758 0.00000 0.00000 0.00043 0.00043 1.63801 D3 -3.07191 0.00000 0.00000 -0.00003 -0.00003 -3.07194 D4 -0.30399 0.00000 0.00000 0.00020 0.00020 -0.30379 D5 0.60096 0.00000 0.00000 0.00003 0.00003 0.60100 D6 -2.91429 0.00000 0.00000 0.00026 0.00026 -2.91404 D7 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D8 2.09727 -0.00001 0.00000 -0.00058 -0.00058 2.09669 D9 -2.17005 -0.00002 0.00000 -0.00065 -0.00065 -2.17070 D10 2.17091 0.00002 0.00000 -0.00022 -0.00022 2.17070 D11 -2.01543 0.00001 0.00000 -0.00037 -0.00037 -2.01580 D12 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D13 -2.09637 0.00001 0.00000 -0.00032 -0.00032 -2.09669 D14 0.00048 0.00000 0.00000 -0.00047 -0.00047 0.00000 D15 2.01634 -0.00001 0.00000 -0.00054 -0.00054 2.01580 D16 1.12996 0.00000 0.00000 0.00018 0.00018 1.13015 D17 3.07196 -0.00001 0.00000 -0.00001 -0.00001 3.07194 D18 -0.60117 -0.00001 0.00000 0.00017 0.00017 -0.60100 D19 -1.63796 0.00000 0.00000 -0.00004 -0.00004 -1.63801 D20 0.30403 -0.00001 0.00000 -0.00024 -0.00024 0.30379 D21 2.91408 -0.00001 0.00000 -0.00005 -0.00005 2.91404 D22 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D23 -2.09624 0.00001 0.00000 -0.00045 -0.00045 -2.09669 D24 2.17111 0.00001 0.00000 -0.00041 -0.00041 2.17070 D25 -2.17017 -0.00001 0.00000 -0.00053 -0.00053 -2.17070 D26 2.01634 -0.00001 0.00000 -0.00054 -0.00054 2.01580 D27 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D28 2.09721 -0.00001 0.00000 -0.00052 -0.00052 2.09669 D29 0.00053 0.00000 0.00000 -0.00053 -0.00053 0.00000 D30 -2.01531 0.00000 0.00000 -0.00049 -0.00049 -2.01580 D31 -1.13035 0.00000 0.00000 0.00020 0.00020 -1.13015 D32 1.63759 0.00000 0.00000 0.00041 0.00041 1.63801 D33 0.60084 0.00001 0.00000 0.00016 0.00016 0.60100 D34 -2.91441 0.00001 0.00000 0.00037 0.00037 -2.91404 D35 -3.07224 0.00001 0.00000 0.00030 0.00030 -3.07194 D36 -0.30430 0.00001 0.00000 0.00051 0.00051 -0.30379 D37 1.12992 0.00000 0.00000 0.00022 0.00022 1.13015 D38 -0.60136 0.00000 0.00000 0.00036 0.00036 -0.60100 D39 3.07162 0.00000 0.00000 0.00032 0.00032 3.07194 D40 -1.63803 0.00000 0.00000 0.00002 0.00002 -1.63801 D41 2.91388 0.00000 0.00000 0.00016 0.00016 2.91403 D42 0.30367 0.00000 0.00000 0.00012 0.00012 0.30379 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.004330D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1397 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3849 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6311 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8575 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.066 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4014 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6913 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6731 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4535 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4536 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3907 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6285 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8582 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0835 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3896 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6868 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3887 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3947 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0774 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8523 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6351 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6876 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6719 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4554 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4532 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3901 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3961 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0708 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8606 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6269 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6898 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.7644 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 93.8262 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.0077 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -17.4171 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.4327 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -166.9766 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0247 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 120.1649 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.3345 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3842 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.4756 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0251 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -120.1129 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0272 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.5279 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7422 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.0101 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.4446 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -93.8485 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 17.4195 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 166.9648 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0251 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -120.1057 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.3955 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.3413 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.5278 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0291 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 120.1611 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0302 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.4686 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7643 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 93.8272 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.4254 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -166.9831 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.0264 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -17.4349 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.7399 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.4552 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 175.991 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -93.8521 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 166.9529 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 17.399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-122|Freq|RHF|3-21G|C6H10|HL1910|15-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,-2.1463795341,-2.4171507152,0.6442569133|C,-0.8057679957,- 2.2868633165,0.3376834262|C,-0.3617193409,-1.3769494695,-0.6020305659| C,-0.8576185615,0.5144081204,0.2666362069|C,-1.4494265299,0.1700636891 ,1.4663679374|C,-2.6417648674,-0.525844162,1.5135697867|H,-2.449570472 2,-3.0888251949,1.4254475483|H,-0.0939936531,-2.6353385912,1.066077786 9|H,-0.8194505218,0.1348709307,2.3384328895|H,-3.3802507427,-0.3412435 098,0.755537263|H,-3.0399981504,-0.8329996907,2.46246522|H,-2.87237321 81,-2.2786826553,-0.1353789221|H,0.6924487561,-1.25753847,-0.768723609 9|H,-0.9772471864,-1.1742912168,-1.458834403|H,-1.4856867785,0.7629721 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Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 12:54:30 2013.