Entering Link 1 = C:\G03W\l1.exe PID= 3164. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 19-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\Anti Gauche Opts\QST 2.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=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; ----- QST 2 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.164 2.7999 -0.1358 C 1.1523 1.5485 0.3382 C 0.6108 0.347 -0.3935 C -0.5162 -0.0819 0.5885 C -0.3541 0.9752 1.6507 C -1.2888 1.8665 2.0012 H 1.5626 3.6299 0.4399 H 1.55 1.3525 1.3358 H 0.6172 0.9976 2.1485 H -2.2696 1.8811 1.531 H -1.1136 2.6115 2.7716 H 0.7773 3.0407 -1.1237 H 1.3563 -0.4522 -0.5198 H 0.2318 0.5874 -1.3961 H -1.5107 -0.0759 0.1221 H -0.3498 -1.1015 0.9668 ------------- Molecule Name ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.8226 0.0353 0.545 C -0.4802 0.9019 1.73 C -1.6221 1.5888 1.8531 C 1.1434 2.5919 -0.5736 C 1.0131 1.3498 -0.0928 C 0.1163 0.2843 -0.6694 H -0.747 -1.0266 0.8228 H 0.4552 0.9376 2.2917 H 1.5808 1.0588 0.7931 H -0.4266 0.6158 -1.565 H 0.6594 -0.6308 -0.9488 H -1.8644 0.2101 0.2437 H -1.7601 2.3429 2.6223 H -2.4663 1.4184 1.1886 H 0.5965 2.9248 -1.4531 H 1.8021 3.3217 -0.1123 Iteration 1 RMS(Cart)= 0.10838931 RMS(Int)= 0.27967893 Iteration 2 RMS(Cart)= 0.06409471 RMS(Int)= 0.21354533 Iteration 3 RMS(Cart)= 0.06249155 RMS(Int)= 0.15486793 Iteration 4 RMS(Cart)= 0.07160620 RMS(Int)= 0.10555325 Iteration 5 RMS(Cart)= 0.06263885 RMS(Int)= 0.06555137 Iteration 6 RMS(Cart)= 0.04502824 RMS(Int)= 0.03942083 Iteration 7 RMS(Cart)= 0.03498508 RMS(Int)= 0.02549633 Iteration 8 RMS(Cart)= 0.00751796 RMS(Int)= 0.02491599 Iteration 9 RMS(Cart)= 0.00023686 RMS(Int)= 0.02491581 Iteration 10 RMS(Cart)= 0.00000609 RMS(Int)= 0.02491581 Iteration 11 RMS(Cart)= 0.00000034 RMS(Int)= 0.02491581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4284 1.3382 1.5075 estimate D2E/DX2 ! ! R2 R(1,7) 1.0931 1.0859 1.1002 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0879 1.0985 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5074 1.3383 estimate D2E/DX2 ! ! R5 R(2,8) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R6 R(3,4) 2.6965 1.5551 3.8135 estimate D2E/DX2 ! ! R7 R(3,13) 1.0931 1.1002 1.086 estimate D2E/DX2 ! ! R8 R(3,14) 1.0931 1.0985 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.4268 1.5073 1.3383 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.0985 1.0879 estimate D2E/DX2 ! ! R11 R(4,16) 1.0931 1.1002 1.086 estimate D2E/DX2 ! ! R12 R(5,6) 1.4201 1.3383 1.5073 estimate D2E/DX2 ! ! R13 R(5,9) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R14 R(6,10) 1.0931 1.0878 1.0985 estimate D2E/DX2 ! ! R15 R(6,11) 1.0931 1.0859 1.1002 estimate D2E/DX2 ! ! R16 R(1,6) 2.4583 3.3844 1.5551 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.5374 122.0173 109.9228 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.7665 121.7043 109.8493 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.4212 116.2779 106.7385 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.5306 125.2099 99.9954 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.7737 119.2343 128.1619 estimate D2E/DX2 ! ! A6 A(3,2,8) 123.6898 115.5523 131.837 estimate D2E/DX2 ! ! A7 A(2,3,4) 76.9809 100.0001 57.1596 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.3113 113.0362 122.0053 estimate D2E/DX2 ! ! A9 A(2,3,14) 120.7979 113.1132 121.7093 estimate D2E/DX2 ! ! A10 A(4,3,13) 109.6671 111.2973 111.1134 estimate D2E/DX2 ! ! A11 A(4,3,14) 108.9222 112.7473 102.4316 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.6401 106.7375 116.285 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.2265 99.999 57.0874 estimate D2E/DX2 ! ! A14 A(3,4,15) 107.5792 112.7367 103.3196 estimate D2E/DX2 ! ! A15 A(3,4,16) 108.9643 111.2919 110.263 estimate D2E/DX2 ! ! A16 A(5,4,15) 120.7928 113.1255 121.7042 estimate D2E/DX2 ! ! A17 A(5,4,16) 119.127 113.0398 122.0182 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.1752 106.7381 116.2771 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.5673 125.2074 125.2106 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.7031 115.5575 119.2302 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.7264 119.2316 115.5559 estimate D2E/DX2 ! ! A22 A(5,6,10) 118.9107 121.7007 113.1161 estimate D2E/DX2 ! ! A23 A(5,6,11) 121.8096 122.0084 113.0421 estimate D2E/DX2 ! ! A24 A(10,6,11) 112.8368 116.2904 106.7335 estimate D2E/DX2 ! ! A25 A(2,1,6) 87.831 60.7979 112.6243 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.3259 98.1677 108.0731 estimate D2E/DX2 ! ! A27 A(6,1,12) 108.1537 112.1373 109.4465 estimate D2E/DX2 ! ! A28 A(1,6,5) 79.679 60.7986 100.0014 estimate D2E/DX2 ! ! A29 A(1,6,10) 111.5549 112.1368 112.7434 estimate D2E/DX2 ! ! A30 A(1,6,11) 104.8583 98.1534 111.2954 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.1334 179.6157 -120.6248 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 30.7256 0.3218 60.1637 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.8015 -0.6523 -3.4615 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.0575 -179.9462 177.327 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -103.8379 -118.8123 -83.7442 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.7976 122.7797 -179.6086 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 0.6195 1.3305 0.6546 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 75.304 60.5047 95.4237 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -30.0605 -57.9033 -0.4407 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 179.7614 -179.3525 179.8224 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 10.1061 0.0013 21.791 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 129.4697 120.4184 141.1367 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -107.4794 -119.6837 -93.9479 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 127.9761 119.6851 137.0665 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -112.6604 -119.8979 -103.5878 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 10.3906 0.0 21.3276 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -108.3364 -120.4067 -98.0981 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 11.0271 0.0104 21.2476 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 134.0781 119.9083 146.1631 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 103.2181 118.809 84.9246 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -76.1143 -60.5056 -94.3793 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.5029 -1.3263 -0.645 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.1647 179.3591 -179.949 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.4309 -122.7883 179.6184 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 30.2367 57.897 0.3145 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.632 0.6503 1.3247 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.432 -179.6063 122.7751 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0358 179.9417 -179.3486 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.2358 -0.3148 -57.8982 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.7646 98.6797 118.8086 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.3764 -80.6142 -60.4029 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -1.4261 0.0012 -0.0021 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.5818 -114.9929 -120.4126 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 118.9709 122.2325 119.6884 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -121.2955 -122.2323 -121.6247 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 121.5488 122.7735 117.9648 estimate D2E/DX2 ! ! D37 D(7,1,6,11) -0.8985 -0.0011 -1.9342 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.2038 114.9991 122.4947 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 1.0481 0.005 2.0843 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -121.3992 -122.7696 -117.8147 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -107.3958 -98.6832 -118.8157 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 71.9364 80.6083 60.511 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 0.759957 2.702543 0.152338 2 6 0 1.262761 1.380141 0.349131 3 6 0 1.034036 0.542716 -0.765177 4 6 0 -0.828495 -0.277712 1.003738 5 6 0 -0.369320 0.900589 1.664493 6 6 0 -1.071169 2.134810 1.691127 7 1 0 1.251608 3.544966 0.645712 8 1 0 1.755988 1.048423 1.264806 9 1 0 0.593666 0.852767 2.176478 10 1 0 -2.044717 2.199888 1.198236 11 1 0 -0.968054 2.838443 2.521217 12 1 0 0.323378 2.960681 -0.816069 13 1 0 1.718708 -0.280093 -0.986695 14 1 0 0.531446 0.923873 -1.657953 15 1 0 -1.791730 -0.290240 0.487006 16 1 0 -0.538562 -1.255496 1.397013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428386 0.000000 3 C 2.362585 1.412544 0.000000 4 C 3.482813 2.747788 2.696514 0.000000 5 C 2.609391 2.150311 2.828565 1.426826 0.000000 6 C 2.458295 2.796016 3.605563 2.520249 1.420072 7 H 1.093076 2.185074 3.324372 4.366678 3.264667 8 H 2.228403 1.091683 2.213095 2.916564 2.167612 9 H 2.747083 2.016186 2.990550 2.162370 1.091676 10 H 3.035253 3.511748 4.009979 2.766862 2.170836 11 H 2.935316 3.438188 4.480973 3.468810 2.201758 12 H 1.093182 2.176750 2.520750 3.889177 3.298030 13 H 3.333575 2.179151 1.093097 3.232658 3.575286 14 H 2.548144 2.184351 1.093127 3.221467 3.442466 15 H 3.947133 3.484121 3.201052 1.093156 2.197225 16 H 4.347579 3.359970 3.222064 1.093063 2.179195 6 7 8 9 10 6 C 0.000000 7 H 2.911482 0.000000 8 H 3.058563 2.621145 0.000000 9 H 2.156589 3.166081 1.490107 0.000000 10 H 1.093148 3.602816 3.971859 3.119737 0.000000 11 H 1.093061 2.990584 3.493300 2.549652 1.821328 12 H 2.985440 1.827513 3.168461 3.670380 3.200642 13 H 4.559156 4.184974 2.614499 3.543269 5.008752 14 H 3.905263 3.563093 3.171363 3.835595 4.052487 15 H 2.801782 4.898561 3.870827 3.138613 2.602035 16 H 3.444467 5.178184 3.254302 2.516799 3.774612 11 12 13 14 15 11 H 0.000000 12 H 3.580533 0.000000 13 H 5.408272 3.532517 0.000000 14 H 4.835239 2.213740 1.819262 0.000000 15 H 3.821664 4.091476 3.807240 3.387044 0.000000 16 H 4.267158 4.839093 3.424725 3.902228 1.824900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.014975 -1.329993 -0.169369 2 6 0 -1.066607 -0.086437 0.531481 3 6 0 -1.532732 0.972563 -0.278782 4 6 0 1.124261 1.418395 -0.165598 5 6 0 1.071060 0.120592 0.424918 6 6 0 1.429795 -1.082178 -0.239353 7 1 0 -1.157887 -2.264319 0.379654 8 1 0 -0.765219 0.035843 1.573586 9 1 0 0.720205 0.046164 1.455994 10 1 0 1.798781 -1.028559 -1.266946 11 1 0 1.815007 -1.948203 0.305067 12 1 0 -1.382870 -1.369814 -1.198017 13 1 0 -2.066539 1.815335 0.168035 14 1 0 -1.818746 0.797208 -1.319154 15 1 0 1.480431 1.552792 -1.190328 16 1 0 1.312027 2.285905 0.472335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391256 3.3814599 2.2474002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1410131065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.463098349 A.U. after 16 cycles Convg = 0.2065D-08 -V/T = 2.0038 S**2 = 0.0000 ********************************************************************** 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 -- -11.18642 -11.18476 -11.18159 -11.17866 -11.17809 Alpha occ. eigenvalues -- -11.15932 -1.09089 -1.02465 -0.90856 -0.87510 Alpha occ. eigenvalues -- -0.80321 -0.72220 -0.65606 -0.61459 -0.59139 Alpha occ. eigenvalues -- -0.56751 -0.54236 -0.52062 -0.50023 -0.48132 Alpha occ. eigenvalues -- -0.46635 -0.27771 -0.24867 Alpha virt. eigenvalues -- 0.08849 0.12799 0.24566 0.28686 0.29365 Alpha virt. eigenvalues -- 0.32366 0.33384 0.34182 0.35129 0.35839 Alpha virt. eigenvalues -- 0.37162 0.39611 0.46253 0.50085 0.54134 Alpha virt. eigenvalues -- 0.56644 0.60705 0.84572 0.87109 0.97691 Alpha virt. eigenvalues -- 0.98175 1.00132 1.00447 1.01819 1.02163 Alpha virt. eigenvalues -- 1.04927 1.06417 1.11472 1.14026 1.20645 Alpha virt. eigenvalues -- 1.22776 1.24844 1.25685 1.30068 1.31247 Alpha virt. eigenvalues -- 1.34182 1.34836 1.35868 1.36914 1.37362 Alpha virt. eigenvalues -- 1.42427 1.42947 1.54807 1.62581 1.68073 Alpha virt. eigenvalues -- 1.73776 1.79499 1.97735 2.03652 2.30835 Alpha virt. eigenvalues -- 2.86574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309037 0.392734 -0.123639 -0.005650 -0.048796 0.090130 2 C 0.392734 5.659120 0.482131 -0.037372 -0.302842 -0.036262 3 C -0.123639 0.482131 5.226681 0.019581 -0.028259 -0.002421 4 C -0.005650 -0.037372 0.019581 5.258961 0.496306 -0.076873 5 C -0.048796 -0.302842 -0.028259 0.496306 5.572713 0.415418 6 C 0.090130 -0.036262 -0.002421 -0.076873 0.415418 5.257611 7 H 0.384775 -0.047742 0.003165 -0.000010 0.000055 -0.001839 8 H -0.030450 0.411258 -0.026296 0.000168 -0.026110 0.001866 9 H -0.001907 -0.023437 0.000566 -0.041529 0.407732 -0.044739 10 H -0.001539 0.000733 0.000057 0.000288 -0.050986 0.390653 11 H -0.001563 0.000410 -0.000009 0.001673 -0.044298 0.386766 12 H 0.397171 -0.050284 -0.001598 0.000157 0.000768 -0.001475 13 H 0.003503 -0.046496 0.383441 0.000254 0.000143 -0.000035 14 H -0.001675 -0.050365 0.396406 -0.000448 0.000715 0.000176 15 H 0.000107 0.000648 -0.000221 0.392826 -0.049218 0.000056 16 H -0.000016 0.000313 0.000099 0.388034 -0.048585 0.002226 7 8 9 10 11 12 1 C 0.384775 -0.030450 -0.001907 -0.001539 -0.001563 0.397171 2 C -0.047742 0.411258 -0.023437 0.000733 0.000410 -0.050284 3 C 0.003165 -0.026296 0.000566 0.000057 -0.000009 -0.001598 4 C -0.000010 0.000168 -0.041529 0.000288 0.001673 0.000157 5 C 0.000055 -0.026110 0.407732 -0.050986 -0.044298 0.000768 6 C -0.001839 0.001866 -0.044739 0.390653 0.386766 -0.001475 7 H 0.478881 -0.001084 0.000182 0.000007 -0.000031 -0.025903 8 H -0.001084 0.429537 -0.009431 -0.000026 -0.000011 0.001293 9 H 0.000182 -0.009431 0.491757 0.002023 -0.001194 -0.000010 10 H 0.000007 -0.000026 0.002023 0.475567 -0.026373 -0.000050 11 H -0.000031 -0.000011 -0.001194 -0.026373 0.471645 -0.000014 12 H -0.025903 0.001293 -0.000010 -0.000050 -0.000014 0.464058 13 H -0.000080 -0.001167 -0.000018 0.000001 0.000000 0.000139 14 H 0.000114 0.001310 -0.000018 -0.000013 0.000001 0.001330 15 H 0.000001 -0.000032 0.001900 0.001567 0.000009 -0.000008 16 H 0.000000 0.000118 -0.001656 0.000014 -0.000051 0.000001 13 14 15 16 1 C 0.003503 -0.001675 0.000107 -0.000016 2 C -0.046496 -0.050365 0.000648 0.000313 3 C 0.383441 0.396406 -0.000221 0.000099 4 C 0.000254 -0.000448 0.392826 0.388034 5 C 0.000143 0.000715 -0.049218 -0.048585 6 C -0.000035 0.000176 0.000056 0.002226 7 H -0.000080 0.000114 0.000001 0.000000 8 H -0.001167 0.001310 -0.000032 0.000118 9 H -0.000018 -0.000018 0.001900 -0.001656 10 H 0.000001 -0.000013 0.001567 0.000014 11 H 0.000000 0.000001 0.000009 -0.000051 12 H 0.000139 0.001330 -0.000008 0.000001 13 H 0.484427 -0.028449 -0.000013 -0.000006 14 H -0.028449 0.475197 -0.000041 -0.000001 15 H -0.000013 -0.000041 0.486353 -0.028107 16 H -0.000006 -0.000001 -0.028107 0.488969 Mulliken atomic charges: 1 1 C -0.362220 2 C -0.352546 3 C -0.329684 4 C -0.396364 5 C -0.294756 6 C -0.381257 7 H 0.209512 8 H 0.249057 9 H 0.219779 10 H 0.208078 11 H 0.213042 12 H 0.214423 13 H 0.204356 14 H 0.205761 15 H 0.194173 16 H 0.198647 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061715 2 C -0.103489 3 C 0.080433 4 C -0.003544 5 C -0.074977 6 C 0.039862 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 623.4792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4389 Y= -0.4485 Z= 0.3627 Tot= 0.7248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7021 YY= -38.3479 ZZ= -36.3070 XY= -1.1273 XZ= 0.2631 YZ= 0.0443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9165 YY= 0.4378 ZZ= 2.4787 XY= -1.1273 XZ= 0.2631 YZ= 0.0443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2555 YYY= -1.9904 ZZZ= 0.1178 XYY= 0.2455 XXY= -0.1396 XXZ= -6.2634 XZZ= -0.6760 YZZ= -0.0132 YYZ= 2.5665 XYZ= -0.9140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -462.0305 YYYY= -321.3197 ZZZZ= -95.8897 XXXY= -16.4896 XXXZ= 1.0021 YYYX= 1.9745 YYYZ= -0.5280 ZZZX= 0.1640 ZZZY= 0.5727 XXYY= -111.7506 XXZZ= -84.0211 YYZZ= -71.3707 XXYZ= 0.2881 YYXZ= 0.5102 ZZXY= 0.5055 N-N= 2.231410131065D+02 E-N=-9.838795856755D+02 KE= 2.305918373458D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002939832 -0.003519166 0.028061409 2 6 0.038158015 0.018535500 -0.129497042 3 6 0.043138771 0.021039366 0.032124459 4 6 -0.000942515 0.044186051 0.046657353 5 6 -0.097020843 -0.058542941 0.036919895 6 6 0.019321001 -0.011992478 -0.016769338 7 1 -0.013219867 -0.011282553 0.003585520 8 1 0.015548100 0.013179911 -0.038040350 9 1 -0.042360634 -0.006856265 0.016574373 10 1 0.014407929 -0.002122490 0.000837215 11 1 0.011081382 -0.007510587 -0.014238841 12 1 0.002383089 -0.007793098 0.015228588 13 1 -0.020133836 -0.003830448 0.013772485 14 1 0.000673793 -0.002372174 0.017287625 15 1 0.013260589 0.006637318 0.003655135 16 1 0.012765193 0.012244053 -0.016158487 ------------------------------------------------------------------- Cartesian Forces: Max 0.129497042 RMS 0.031870052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083091261 RMS 0.025593923 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. LST/QST climbing along tangent vector Eigenvalues --- 0.04523 0.01779 0.01813 0.01828 0.03200 Eigenvalues --- 0.03355 0.03782 0.03822 0.00704 0.04683 Eigenvalues --- 0.04908 0.04934 0.05754 0.05987 0.07258 Eigenvalues --- 0.07581 0.07711 0.08056 0.08095 0.08631 Eigenvalues --- 0.08804 0.10288 0.11011 0.12348 0.15993 Eigenvalues --- 0.15997 0.16463 0.21874 0.34447 0.34450 Eigenvalues --- 0.34451 0.34453 0.34457 0.34459 0.34461 Eigenvalues --- 0.34461 0.34619 0.34620 0.37998 0.39834 Eigenvalues --- 0.41614 0.425331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.04976 0.00402 0.00298 -0.04762 0.00000 R6 R7 R8 R9 R10 1 0.63791 -0.00399 -0.00300 -0.04906 -0.00297 R11 R12 R13 R14 R15 1 -0.00399 0.04604 0.00001 0.00301 0.00401 R16 A1 A2 A3 A4 1 -0.51721 -0.03471 -0.02750 -0.02316 -0.06511 A5 A6 A7 A8 A9 1 0.02310 0.04202 -0.10859 0.02003 0.02224 A10 A11 A12 A13 A14 1 -0.00295 -0.02249 0.02347 -0.10999 -0.02111 A15 A16 A17 A18 A19 1 -0.00474 0.02380 0.02191 0.02409 -0.00155 A20 A21 A22 A23 A24 1 0.01027 -0.00872 -0.02034 -0.02198 -0.02420 A25 A26 A27 A28 A29 1 0.13658 0.02708 -0.01278 0.09685 -0.00067 A30 D1 D2 D3 D4 1 0.03617 0.15494 0.15446 -0.00998 -0.01047 D5 D6 D7 D8 D9 1 0.08429 0.14823 -0.00423 0.08459 0.14853 D10 D11 D12 D13 D14 1 -0.00393 0.05552 0.05157 0.06502 0.04643 D15 D16 D17 D18 D19 1 0.04249 0.05593 0.05894 0.05500 0.06845 D20 D21 D22 D23 D24 1 -0.08478 -0.08426 0.00310 0.00362 -0.14887 D25 D26 D27 D28 D29 1 -0.14835 0.00310 -0.14844 0.00269 -0.14884 D30 D31 D32 D33 D34 1 0.04878 0.04829 -0.00004 -0.01212 -0.00538 D35 D36 D37 D38 D39 1 -0.00106 -0.01314 -0.00640 0.01751 0.00543 D40 D41 D42 1 0.01217 -0.04668 -0.04708 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04976 0.04976 0.03285 0.04523 2 R2 0.00402 0.00402 -0.01306 0.01779 3 R3 0.00298 0.00298 -0.01145 0.01813 4 R4 -0.04762 -0.04762 0.00204 0.01828 5 R5 0.00000 0.00000 -0.01422 0.03200 6 R6 0.63791 0.63791 0.04098 0.03355 7 R7 -0.00399 -0.00399 -0.01699 0.03782 8 R8 -0.00300 -0.00300 0.02687 0.03822 9 R9 -0.04906 -0.04906 0.00000 0.00704 10 R10 -0.00297 -0.00297 0.01116 0.04683 11 R11 -0.00399 -0.00399 0.00641 0.04908 12 R12 0.04604 0.04604 0.00545 0.04934 13 R13 0.00001 0.00001 0.00593 0.05754 14 R14 0.00301 0.00301 -0.00348 0.05987 15 R15 0.00401 0.00401 0.00048 0.07258 16 R16 -0.51721 -0.51721 -0.00522 0.07581 17 A1 -0.03471 -0.03471 -0.00205 0.07711 18 A2 -0.02750 -0.02750 0.00367 0.08056 19 A3 -0.02316 -0.02316 -0.00435 0.08095 20 A4 -0.06511 -0.06511 -0.00064 0.08631 21 A5 0.02310 0.02310 -0.00599 0.08804 22 A6 0.04202 0.04202 -0.02812 0.10288 23 A7 -0.10859 -0.10859 -0.04154 0.11011 24 A8 0.02003 0.02003 -0.01418 0.12348 25 A9 0.02224 0.02224 0.00251 0.15993 26 A10 -0.00295 -0.00295 0.00243 0.15997 27 A11 -0.02249 -0.02249 0.00609 0.16463 28 A12 0.02347 0.02347 0.05543 0.21874 29 A13 -0.10999 -0.10999 -0.00728 0.34447 30 A14 -0.02111 -0.02111 -0.00653 0.34450 31 A15 -0.00474 -0.00474 -0.00719 0.34451 32 A16 0.02380 0.02380 -0.00835 0.34453 33 A17 0.02191 0.02191 -0.00393 0.34457 34 A18 0.02409 0.02409 -0.00772 0.34459 35 A19 -0.00155 -0.00155 -0.00315 0.34461 36 A20 0.01027 0.01027 -0.00959 0.34461 37 A21 -0.00872 -0.00872 -0.01444 0.34619 38 A22 -0.02034 -0.02034 -0.01465 0.34620 39 A23 -0.02198 -0.02198 0.01272 0.37998 40 A24 -0.02420 -0.02420 -0.01510 0.39834 41 A25 0.13658 0.13658 -0.00756 0.41614 42 A26 0.02708 0.02708 -0.05914 0.42533 43 A27 -0.01278 -0.01278 0.000001000.00000 44 A28 0.09685 0.09685 0.000001000.00000 45 A29 -0.00067 -0.00067 0.000001000.00000 46 A30 0.03617 0.03617 0.000001000.00000 47 D1 0.15494 0.15494 0.000001000.00000 48 D2 0.15446 0.15446 0.000001000.00000 49 D3 -0.00998 -0.00998 0.000001000.00000 50 D4 -0.01047 -0.01047 0.000001000.00000 51 D5 0.08429 0.08429 0.000001000.00000 52 D6 0.14823 0.14823 0.000001000.00000 53 D7 -0.00423 -0.00423 0.000001000.00000 54 D8 0.08459 0.08459 0.000001000.00000 55 D9 0.14853 0.14853 0.000001000.00000 56 D10 -0.00393 -0.00393 0.000001000.00000 57 D11 0.05552 0.05552 0.000001000.00000 58 D12 0.05157 0.05157 0.000001000.00000 59 D13 0.06502 0.06502 0.000001000.00000 60 D14 0.04643 0.04643 0.000001000.00000 61 D15 0.04249 0.04249 0.000001000.00000 62 D16 0.05593 0.05593 0.000001000.00000 63 D17 0.05894 0.05894 0.000001000.00000 64 D18 0.05500 0.05500 0.000001000.00000 65 D19 0.06845 0.06845 0.000001000.00000 66 D20 -0.08478 -0.08478 0.000001000.00000 67 D21 -0.08426 -0.08426 0.000001000.00000 68 D22 0.00310 0.00310 0.000001000.00000 69 D23 0.00362 0.00362 0.000001000.00000 70 D24 -0.14887 -0.14887 0.000001000.00000 71 D25 -0.14835 -0.14835 0.000001000.00000 72 D26 0.00310 0.00310 0.000001000.00000 73 D27 -0.14844 -0.14844 0.000001000.00000 74 D28 0.00269 0.00269 0.000001000.00000 75 D29 -0.14884 -0.14884 0.000001000.00000 76 D30 0.04878 0.04878 0.000001000.00000 77 D31 0.04829 0.04829 0.000001000.00000 78 D32 -0.00004 -0.00004 0.000001000.00000 79 D33 -0.01212 -0.01212 0.000001000.00000 80 D34 -0.00538 -0.00538 0.000001000.00000 81 D35 -0.00106 -0.00106 0.000001000.00000 82 D36 -0.01314 -0.01314 0.000001000.00000 83 D37 -0.00640 -0.00640 0.000001000.00000 84 D38 0.01751 0.01751 0.000001000.00000 85 D39 0.00543 0.00543 0.000001000.00000 86 D40 0.01217 0.01217 0.000001000.00000 87 D41 -0.04668 -0.04668 0.000001000.00000 88 D42 -0.04708 -0.04708 0.000001000.00000 RFO step: Lambda0=6.249044811D-02 Lambda=-6.98299644D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.148 Iteration 1 RMS(Cart)= 0.03489213 RMS(Int)= 0.00061355 Iteration 2 RMS(Cart)= 0.00090900 RMS(Int)= 0.00021581 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69926 -0.02767 0.00000 -0.01829 -0.01841 2.68085 R2 2.06561 -0.01302 0.00000 -0.00349 -0.00349 2.06212 R3 2.06582 -0.01628 0.00000 -0.00378 -0.00378 2.06204 R4 2.66932 -0.07822 0.00000 0.00259 0.00272 2.67204 R5 2.06298 -0.02889 0.00000 -0.00515 -0.00515 2.05783 R6 5.09567 0.05991 0.00000 -0.15109 -0.15135 4.94433 R7 2.06565 -0.01252 0.00000 -0.00109 -0.00109 2.06456 R8 2.06571 -0.01526 0.00000 -0.00187 -0.00187 2.06385 R9 2.69631 -0.08309 0.00000 0.00096 0.00093 2.69724 R10 2.06577 -0.01349 0.00000 -0.00156 -0.00156 2.06421 R11 2.06559 -0.01338 0.00000 -0.00124 -0.00124 2.06435 R12 2.68355 -0.04558 0.00000 -0.02035 -0.02031 2.66324 R13 2.06297 -0.02929 0.00000 -0.00523 -0.00523 2.05774 R14 2.06575 -0.01334 0.00000 -0.00326 -0.00326 2.06249 R15 2.06559 -0.01460 0.00000 -0.00377 -0.00377 2.06182 R16 4.64550 0.03316 0.00000 0.18105 0.18130 4.82681 A1 2.08632 -0.00199 0.00000 0.01004 0.00985 2.09617 A2 2.07287 -0.00903 0.00000 0.00444 0.00401 2.07687 A3 1.97957 0.00854 0.00000 0.00912 0.00883 1.98840 A4 1.96403 0.06247 0.00000 0.03457 0.03449 1.99852 A5 2.16026 -0.02664 0.00000 -0.01306 -0.01307 2.14718 A6 2.15879 -0.03615 0.00000 -0.02168 -0.02167 2.13713 A7 1.34357 0.03044 0.00000 0.04779 0.04775 1.39132 A8 2.09983 0.00007 0.00000 -0.00594 -0.00642 2.09340 A9 2.10832 -0.01079 0.00000 -0.00975 -0.01000 2.09833 A10 1.91405 0.00309 0.00000 0.00036 0.00075 1.91480 A11 1.90105 -0.03684 0.00000 -0.00726 -0.00745 1.89360 A12 1.96594 0.01151 0.00000 -0.00439 -0.00462 1.96132 A13 1.40022 0.02902 0.00000 0.04576 0.04532 1.44553 A14 1.87761 -0.03182 0.00000 -0.00616 -0.00608 1.87153 A15 1.90178 0.00068 0.00000 0.00151 0.00191 1.90369 A16 2.10823 -0.00514 0.00000 -0.00948 -0.00972 2.09852 A17 2.07916 -0.00537 0.00000 -0.00713 -0.00750 2.07166 A18 1.97528 0.01092 0.00000 -0.00456 -0.00485 1.97043 A19 2.17411 0.04476 0.00000 0.00830 0.00852 2.18263 A20 2.05431 -0.02029 0.00000 -0.00628 -0.00640 2.04791 A21 2.05471 -0.02461 0.00000 -0.00210 -0.00223 2.05248 A22 2.07538 -0.00662 0.00000 0.00429 0.00417 2.07955 A23 2.12598 -0.00881 0.00000 0.00353 0.00319 2.12917 A24 1.96937 0.01152 0.00000 0.00998 0.00976 1.97913 A25 1.53294 0.03555 0.00000 -0.02386 -0.02423 1.50871 A26 1.80338 0.00360 0.00000 -0.00853 -0.00853 1.79485 A27 1.88764 -0.03599 0.00000 -0.00959 -0.00920 1.87844 A28 1.39066 0.03998 0.00000 -0.01233 -0.01235 1.37831 A29 1.94700 -0.03361 0.00000 -0.01225 -0.01209 1.93491 A30 1.83012 -0.00146 0.00000 -0.01151 -0.01162 1.81850 D1 -2.62032 -0.02278 0.00000 -0.06214 -0.06225 -2.68257 D2 0.53626 0.00116 0.00000 -0.04929 -0.04930 0.48697 D3 -0.06635 -0.02458 0.00000 -0.01569 -0.01549 -0.08184 D4 3.09024 -0.00063 0.00000 -0.00283 -0.00254 3.08770 D5 -1.81231 0.04964 0.00000 0.00067 0.00124 -1.81107 D6 2.63191 0.02953 0.00000 -0.02616 -0.02593 2.60599 D7 0.01081 0.02448 0.00000 0.01958 0.01963 0.03044 D8 1.31430 0.02581 0.00000 -0.01209 -0.01155 1.30275 D9 -0.52466 0.00571 0.00000 -0.03892 -0.03871 -0.56337 D10 3.13743 0.00065 0.00000 0.00683 0.00684 -3.13892 D11 0.17639 -0.00457 0.00000 -0.01821 -0.01816 0.15822 D12 2.25967 -0.00161 0.00000 -0.01584 -0.01588 2.24379 D13 -1.87587 -0.00753 0.00000 -0.02427 -0.02435 -1.90022 D14 2.23360 0.00386 0.00000 -0.01107 -0.01091 2.22269 D15 -1.96629 0.00682 0.00000 -0.00870 -0.00863 -1.97492 D16 0.18135 0.00091 0.00000 -0.01713 -0.01710 0.16425 D17 -1.89083 -0.00404 0.00000 -0.02108 -0.02103 -1.91185 D18 0.19246 -0.00108 0.00000 -0.01871 -0.01875 0.17371 D19 2.34010 -0.00699 0.00000 -0.02714 -0.02722 2.31289 D20 1.80150 -0.03946 0.00000 0.00217 0.00182 1.80332 D21 -1.32845 -0.02470 0.00000 0.01051 0.01020 -1.31824 D22 -0.02623 -0.01909 0.00000 -0.01699 -0.01690 -0.04313 D23 3.12701 -0.00432 0.00000 -0.00864 -0.00853 3.11849 D24 -2.62552 -0.02322 0.00000 0.02827 0.02802 -2.59750 D25 0.52773 -0.00845 0.00000 0.03662 0.03639 0.56412 D26 0.02848 0.01975 0.00000 0.01509 0.01500 0.04348 D27 2.64299 0.01461 0.00000 0.05667 0.05668 2.69967 D28 -3.12476 0.00501 0.00000 0.00672 0.00658 -3.11818 D29 -0.51026 -0.00013 0.00000 0.04830 0.04826 -0.46200 D30 1.84594 -0.04717 0.00000 -0.03963 -0.03925 1.80670 D31 -1.28066 -0.02323 0.00000 -0.02677 -0.02629 -1.30695 D32 -0.02489 0.00666 0.00000 0.00300 0.00321 -0.02168 D33 -2.06964 -0.00030 0.00000 0.00269 0.00278 -2.06687 D34 2.07643 0.00565 0.00000 0.00482 0.00493 2.08137 D35 -2.11701 -0.00055 0.00000 -0.00057 -0.00048 -2.11748 D36 2.12143 -0.00752 0.00000 -0.00088 -0.00091 2.12052 D37 -0.01568 -0.00157 0.00000 0.00125 0.00125 -0.01443 D38 2.06305 0.00458 0.00000 -0.00214 -0.00200 2.06104 D39 0.01829 -0.00239 0.00000 -0.00246 -0.00243 0.01586 D40 -2.11882 0.00356 0.00000 -0.00032 -0.00028 -2.11909 D41 -1.87441 0.03728 0.00000 0.03553 0.03534 -1.83907 D42 1.25553 0.02254 0.00000 0.02716 0.02691 1.28244 Item Value Threshold Converged? Maximum Force 0.083091 0.000450 NO RMS Force 0.025594 0.000300 NO Maximum Displacement 0.094256 0.001800 NO RMS Displacement 0.034687 0.001200 NO Predicted change in Energy=-9.187525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797430 2.724195 0.125940 2 6 0 1.272436 1.402627 0.326894 3 6 0 1.008907 0.515712 -0.742352 4 6 0 -0.806543 -0.266593 0.971655 5 6 0 -0.386331 0.900748 1.677324 6 6 0 -1.097562 2.116426 1.727110 7 1 0 1.281398 3.562291 0.630071 8 1 0 1.775154 1.084955 1.239137 9 1 0 0.566291 0.851749 2.202525 10 1 0 -2.065671 2.186777 1.228090 11 1 0 -0.984475 2.818840 2.554304 12 1 0 0.348320 2.984640 -0.833826 13 1 0 1.697256 -0.306616 -0.951044 14 1 0 0.504255 0.873995 -1.642202 15 1 0 -1.764277 -0.276910 0.446461 16 1 0 -0.527088 -1.246536 1.365314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418646 0.000000 3 C 2.382446 1.413985 0.000000 4 C 3.497539 2.743020 2.616425 0.000000 5 C 2.670776 2.197055 2.819535 1.427316 0.000000 6 C 2.554237 2.843766 3.619080 2.516781 1.409327 7 H 1.091228 2.180859 3.352527 4.374532 3.310872 8 H 2.209584 1.088957 2.199425 2.926327 2.213134 9 H 2.805652 2.078484 2.996854 2.156479 1.088911 10 H 3.114627 3.545420 4.015985 2.769511 2.162375 11 H 3.013486 3.472846 4.488420 3.472224 2.192248 12 H 1.091184 2.168877 2.557410 3.894096 3.344876 13 H 3.339970 2.176031 1.092520 3.157116 3.564742 14 H 2.575950 2.178736 1.092140 3.138691 3.437021 15 H 3.958751 3.472285 3.119627 1.092332 2.191035 16 H 4.365444 3.366699 3.147548 1.092406 2.174394 6 7 8 9 10 6 C 0.000000 7 H 2.992236 0.000000 8 H 3.091044 2.598452 0.000000 9 H 2.143323 3.214191 1.563283 0.000000 10 H 1.091424 3.667770 3.995757 3.107901 0.000000 11 H 1.091066 3.064241 3.514481 2.529441 1.824098 12 H 3.066393 1.829566 3.153068 3.717010 3.273444 13 H 4.566689 4.200156 2.596041 3.544840 5.012510 14 H 3.932139 3.604735 3.156232 3.845292 4.070196 15 H 2.795108 4.904010 3.874350 3.128767 2.602218 16 H 3.430139 5.189992 3.279038 2.509821 3.764799 11 12 13 14 15 11 H 0.000000 12 H 3.644621 0.000000 13 H 5.408107 3.558895 0.000000 14 H 4.858951 2.265526 1.815157 0.000000 15 H 3.825541 4.091443 3.733110 3.291403 0.000000 16 H 4.260303 4.848237 3.346142 3.821711 1.820742 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.063144 -1.342546 -0.178724 2 6 0 -1.091381 -0.106826 0.517521 3 6 0 -1.493407 0.999082 -0.266504 4 6 0 1.087457 1.415595 -0.160017 5 6 0 1.092620 0.113801 0.425248 6 6 0 1.475830 -1.069853 -0.236806 7 1 0 -1.193956 -2.279889 0.364465 8 1 0 -0.801990 -0.007730 1.562633 9 1 0 0.757351 0.028398 1.457734 10 1 0 1.836982 -1.010781 -1.265050 11 1 0 1.850752 -1.939652 0.304772 12 1 0 -1.415540 -1.376296 -1.210887 13 1 0 -2.021021 1.834717 0.199262 14 1 0 -1.778708 0.857681 -1.311194 15 1 0 1.434677 1.558927 -1.185729 16 1 0 1.283603 2.279107 0.479690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4181003 3.3512221 2.2232207 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5654828670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.476580756 A.U. after 15 cycles Convg = 0.4066D-08 -V/T = 2.0038 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022524437 -0.018676131 0.016074022 2 6 0.031165320 0.039601533 -0.108200728 3 6 0.025164480 0.009603738 0.027705921 4 6 0.002391124 0.033589360 0.026295926 5 6 -0.088972068 -0.029294480 0.037951046 6 6 0.012475867 -0.030206636 -0.005402681 7 1 -0.014749487 -0.010580037 0.005353256 8 1 0.012250776 0.011159414 -0.031794825 9 1 -0.034720223 -0.006277792 0.013225888 10 1 0.013219759 -0.001237281 0.000421304 11 1 0.011864222 -0.004922969 -0.015119873 12 1 0.000996361 -0.006905147 0.013872843 13 1 -0.018436924 -0.002476951 0.013853318 14 1 0.000380533 -0.001687068 0.016327117 15 1 0.012623518 0.006160951 0.003581091 16 1 0.011822304 0.012149496 -0.014143625 ------------------------------------------------------------------- Cartesian Forces: Max 0.108200728 RMS 0.027146041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061304831 RMS 0.021858540 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 LST/QST climbing along tangent vector Eigenvalues --- -0.11031 0.00671 0.01791 0.01815 0.01928 Eigenvalues --- 0.03209 0.03565 0.03862 0.04780 0.04893 Eigenvalues --- 0.05034 0.05191 0.05587 0.06005 0.07299 Eigenvalues --- 0.07624 0.07679 0.07919 0.08075 0.08493 Eigenvalues --- 0.08766 0.10427 0.11537 0.12329 0.15982 Eigenvalues --- 0.15994 0.16613 0.22349 0.34428 0.34449 Eigenvalues --- 0.34450 0.34452 0.34456 0.34457 0.34460 Eigenvalues --- 0.34461 0.34618 0.34644 0.37122 0.38908 Eigenvalues --- 0.39874 0.426731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.05015 0.00391 0.00284 -0.04897 -0.00026 R6 R7 R8 R9 R10 1 0.64077 -0.00410 -0.00314 -0.04919 -0.00309 R11 R12 R13 R14 R15 1 -0.00411 0.04554 -0.00025 0.00289 0.00388 R16 A1 A2 A3 A4 1 -0.51684 -0.03232 -0.02469 -0.02140 -0.06397 A5 A6 A7 A8 A9 1 0.02271 0.04124 -0.10858 0.02298 0.02460 A10 A11 A12 A13 A14 1 -0.00490 -0.02204 0.02473 -0.10725 -0.02221 A15 A16 A17 A18 A19 1 -0.00685 0.02625 0.02375 0.02581 -0.00152 A20 A21 A22 A23 A24 1 0.01023 -0.00873 -0.01905 -0.01921 -0.02289 A25 A26 A27 A28 A29 1 0.13866 0.02724 -0.01585 0.09717 -0.00220 A30 D1 D2 D3 D4 1 0.03667 0.15446 0.15453 -0.01232 -0.01225 D5 D6 D7 D8 D9 1 0.08274 0.14810 -0.00361 0.08236 0.14772 D10 D11 D12 D13 D14 1 -0.00399 0.05477 0.05100 0.06472 0.04567 D15 D16 D17 D18 D19 1 0.04191 0.05562 0.05892 0.05515 0.06886 D20 D21 D22 D23 D24 1 -0.08419 -0.08333 0.00178 0.00264 -0.14828 D25 D26 D27 D28 D29 1 -0.14742 0.00442 -0.14774 0.00376 -0.14840 D30 D31 D32 D33 D34 1 0.04465 0.04471 -0.00106 -0.01263 -0.00640 D35 D36 D37 D38 D39 1 -0.00101 -0.01258 -0.00635 0.01689 0.00532 D40 D41 D42 1 0.01155 -0.04437 -0.04504 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05015 0.05015 0.00901 -0.11031 2 R2 0.00391 0.00391 0.00256 0.00671 3 R3 0.00284 0.00284 0.00196 0.01791 4 R4 -0.04897 -0.04897 0.00258 0.01815 5 R5 -0.00026 -0.00026 0.00228 0.01928 6 R6 0.64077 0.64077 -0.00230 0.03209 7 R7 -0.00410 -0.00410 0.00549 0.03565 8 R8 -0.00314 -0.00314 0.00274 0.03862 9 R9 -0.04919 -0.04919 0.01680 0.04780 10 R10 -0.00309 -0.00309 0.01106 0.04893 11 R11 -0.00411 -0.00411 0.02825 0.05034 12 R12 0.04554 0.04554 -0.01570 0.05191 13 R13 -0.00025 -0.00025 0.00665 0.05587 14 R14 0.00289 0.00289 0.00069 0.06005 15 R15 0.00388 0.00388 0.00035 0.07299 16 R16 -0.51684 -0.51684 0.00072 0.07624 17 A1 -0.03232 -0.03232 -0.00535 0.07679 18 A2 -0.02469 -0.02469 0.00114 0.07919 19 A3 -0.02140 -0.02140 -0.00180 0.08075 20 A4 -0.06397 -0.06397 -0.00206 0.08493 21 A5 0.02271 0.02271 -0.00261 0.08766 22 A6 0.04124 0.04124 -0.00997 0.10427 23 A7 -0.10858 -0.10858 -0.04527 0.11537 24 A8 0.02298 0.02298 -0.01752 0.12329 25 A9 0.02460 0.02460 0.00253 0.15982 26 A10 -0.00490 -0.00490 0.00170 0.15994 27 A11 -0.02204 -0.02204 0.00578 0.16613 28 A12 0.02473 0.02473 0.04909 0.22349 29 A13 -0.10725 -0.10725 -0.01258 0.34428 30 A14 -0.02221 -0.02221 -0.00439 0.34449 31 A15 -0.00685 -0.00685 0.00014 0.34450 32 A16 0.02625 0.02625 0.00028 0.34452 33 A17 0.02375 0.02375 -0.00464 0.34456 34 A18 0.02581 0.02581 0.00000 0.34457 35 A19 -0.00152 -0.00152 -0.00154 0.34460 36 A20 0.01023 0.01023 -0.00148 0.34461 37 A21 -0.00873 -0.00873 -0.00253 0.34618 38 A22 -0.01905 -0.01905 -0.02150 0.34644 39 A23 -0.01921 -0.01921 0.00223 0.37122 40 A24 -0.02289 -0.02289 -0.01206 0.38908 41 A25 0.13866 0.13866 -0.01199 0.39874 42 A26 0.02724 0.02724 -0.05488 0.42673 43 A27 -0.01585 -0.01585 0.000001000.00000 44 A28 0.09717 0.09717 0.000001000.00000 45 A29 -0.00220 -0.00220 0.000001000.00000 46 A30 0.03667 0.03667 0.000001000.00000 47 D1 0.15446 0.15446 0.000001000.00000 48 D2 0.15453 0.15453 0.000001000.00000 49 D3 -0.01232 -0.01232 0.000001000.00000 50 D4 -0.01225 -0.01225 0.000001000.00000 51 D5 0.08274 0.08274 0.000001000.00000 52 D6 0.14810 0.14810 0.000001000.00000 53 D7 -0.00361 -0.00361 0.000001000.00000 54 D8 0.08236 0.08236 0.000001000.00000 55 D9 0.14772 0.14772 0.000001000.00000 56 D10 -0.00399 -0.00399 0.000001000.00000 57 D11 0.05477 0.05477 0.000001000.00000 58 D12 0.05100 0.05100 0.000001000.00000 59 D13 0.06472 0.06472 0.000001000.00000 60 D14 0.04567 0.04567 0.000001000.00000 61 D15 0.04191 0.04191 0.000001000.00000 62 D16 0.05562 0.05562 0.000001000.00000 63 D17 0.05892 0.05892 0.000001000.00000 64 D18 0.05515 0.05515 0.000001000.00000 65 D19 0.06886 0.06886 0.000001000.00000 66 D20 -0.08419 -0.08419 0.000001000.00000 67 D21 -0.08333 -0.08333 0.000001000.00000 68 D22 0.00178 0.00178 0.000001000.00000 69 D23 0.00264 0.00264 0.000001000.00000 70 D24 -0.14828 -0.14828 0.000001000.00000 71 D25 -0.14742 -0.14742 0.000001000.00000 72 D26 0.00442 0.00442 0.000001000.00000 73 D27 -0.14774 -0.14774 0.000001000.00000 74 D28 0.00376 0.00376 0.000001000.00000 75 D29 -0.14840 -0.14840 0.000001000.00000 76 D30 0.04465 0.04465 0.000001000.00000 77 D31 0.04471 0.04471 0.000001000.00000 78 D32 -0.00106 -0.00106 0.000001000.00000 79 D33 -0.01263 -0.01263 0.000001000.00000 80 D34 -0.00640 -0.00640 0.000001000.00000 81 D35 -0.00101 -0.00101 0.000001000.00000 82 D36 -0.01258 -0.01258 0.000001000.00000 83 D37 -0.00635 -0.00635 0.000001000.00000 84 D38 0.01689 0.01689 0.000001000.00000 85 D39 0.00532 0.00532 0.000001000.00000 86 D40 0.01155 0.01155 0.000001000.00000 87 D41 -0.04437 -0.04437 0.000001000.00000 88 D42 -0.04504 -0.04504 0.000001000.00000 RFO step: Lambda0=7.309344724D-04 Lambda=-4.89380376D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.04930586 RMS(Int)= 0.00131410 Iteration 2 RMS(Cart)= 0.00174136 RMS(Int)= 0.00033954 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00033954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68085 -0.04535 0.00000 -0.03580 -0.03587 2.64498 R2 2.06212 -0.01219 0.00000 -0.00819 -0.00819 2.05393 R3 2.06204 -0.01426 0.00000 -0.00900 -0.00900 2.05304 R4 2.67204 -0.05665 0.00000 -0.01880 -0.01878 2.65326 R5 2.05783 -0.02424 0.00000 -0.01432 -0.01432 2.04352 R6 4.94433 0.03916 0.00000 0.04882 0.04870 4.99303 R7 2.06456 -0.01240 0.00000 -0.00800 -0.00800 2.05656 R8 2.06385 -0.01418 0.00000 -0.00888 -0.00888 2.05497 R9 2.69724 -0.06130 0.00000 -0.02493 -0.02491 2.67232 R10 2.06421 -0.01285 0.00000 -0.00817 -0.00817 2.05604 R11 2.06435 -0.01297 0.00000 -0.00827 -0.00827 2.05608 R12 2.66324 -0.05708 0.00000 -0.04101 -0.04096 2.62228 R13 2.05774 -0.02371 0.00000 -0.01357 -0.01357 2.04417 R14 2.06249 -0.01200 0.00000 -0.00777 -0.00777 2.05473 R15 2.06182 -0.01340 0.00000 -0.00885 -0.00885 2.05297 R16 4.82681 0.03877 0.00000 0.12759 0.12770 4.95451 A1 2.09617 -0.00051 0.00000 0.00354 0.00369 2.09986 A2 2.07687 -0.00630 0.00000 -0.00613 -0.00573 2.07114 A3 1.98840 0.00729 0.00000 0.00755 0.00713 1.99553 A4 1.99852 0.05017 0.00000 0.04231 0.04170 2.04022 A5 2.14718 -0.02282 0.00000 -0.01984 -0.01993 2.12726 A6 2.13713 -0.02789 0.00000 -0.02351 -0.02357 2.11355 A7 1.39132 0.02907 0.00000 0.05595 0.05522 1.44654 A8 2.09340 -0.00026 0.00000 0.00146 0.00170 2.09511 A9 2.09833 -0.01021 0.00000 -0.01510 -0.01446 2.08387 A10 1.91480 0.00008 0.00000 -0.01145 -0.01131 1.90349 A11 1.89360 -0.03203 0.00000 -0.03953 -0.03955 1.85405 A12 1.96132 0.01109 0.00000 0.01048 0.00983 1.97115 A13 1.44553 0.02628 0.00000 0.04639 0.04553 1.49107 A14 1.87153 -0.02736 0.00000 -0.03439 -0.03426 1.83727 A15 1.90369 -0.00082 0.00000 -0.00761 -0.00731 1.89639 A16 2.09852 -0.00436 0.00000 -0.00761 -0.00687 2.09165 A17 2.07166 -0.00529 0.00000 -0.00496 -0.00497 2.06668 A18 1.97043 0.01003 0.00000 0.00967 0.00919 1.97962 A19 2.18263 0.03535 0.00000 0.01926 0.01987 2.20250 A20 2.04791 -0.01564 0.00000 -0.00790 -0.00838 2.03953 A21 2.05248 -0.01994 0.00000 -0.01184 -0.01232 2.04016 A22 2.07955 -0.00435 0.00000 -0.00068 0.00003 2.07959 A23 2.12917 -0.00624 0.00000 -0.00621 -0.00636 2.12280 A24 1.97913 0.00955 0.00000 0.00940 0.00898 1.98811 A25 1.50871 0.02627 0.00000 0.03454 0.03375 1.54246 A26 1.79485 0.00325 0.00000 -0.00312 -0.00296 1.79189 A27 1.87844 -0.03148 0.00000 -0.04158 -0.04146 1.83697 A28 1.37831 0.02981 0.00000 0.03570 0.03527 1.41358 A29 1.93491 -0.02832 0.00000 -0.03670 -0.03677 1.89814 A30 1.81850 -0.00152 0.00000 -0.00608 -0.00582 1.81268 D1 -2.68257 -0.02385 0.00000 -0.06454 -0.06483 -2.74740 D2 0.48697 -0.00206 0.00000 -0.02298 -0.02295 0.46401 D3 -0.08184 -0.02070 0.00000 -0.05216 -0.05221 -0.13405 D4 3.08770 0.00110 0.00000 -0.01059 -0.01033 3.07736 D5 -1.81107 0.04187 0.00000 0.06738 0.06805 -1.74302 D6 2.60599 0.02587 0.00000 0.05002 0.05032 2.65631 D7 0.03044 0.02118 0.00000 0.05303 0.05302 0.08346 D8 1.30275 0.02030 0.00000 0.02614 0.02658 1.32933 D9 -0.56337 0.00430 0.00000 0.00878 0.00885 -0.55452 D10 -3.13892 -0.00040 0.00000 0.01179 0.01154 -3.12737 D11 0.15822 -0.00482 0.00000 -0.00665 -0.00693 0.15129 D12 2.24379 -0.00274 0.00000 -0.00245 -0.00311 2.24068 D13 -1.90022 -0.00772 0.00000 -0.01614 -0.01632 -1.91654 D14 2.22269 0.00389 0.00000 0.01235 0.01220 2.23489 D15 -1.97492 0.00597 0.00000 0.01655 0.01602 -1.95891 D16 0.16425 0.00100 0.00000 0.00286 0.00281 0.16706 D17 -1.91185 -0.00303 0.00000 -0.00747 -0.00699 -1.91884 D18 0.17371 -0.00095 0.00000 -0.00326 -0.00317 0.17055 D19 2.31289 -0.00593 0.00000 -0.01696 -0.01638 2.29651 D20 1.80332 -0.03361 0.00000 -0.06105 -0.06134 1.74198 D21 -1.31824 -0.01965 0.00000 -0.03145 -0.03155 -1.34980 D22 -0.04313 -0.01677 0.00000 -0.04742 -0.04738 -0.09051 D23 3.11849 -0.00281 0.00000 -0.01782 -0.01759 3.10090 D24 -2.59750 -0.02073 0.00000 -0.04515 -0.04548 -2.64298 D25 0.56412 -0.00678 0.00000 -0.01556 -0.01569 0.54843 D26 0.04348 0.01647 0.00000 0.04292 0.04294 0.08643 D27 2.69967 0.01656 0.00000 0.05148 0.05173 2.75140 D28 -3.11818 0.00252 0.00000 0.01330 0.01319 -3.10500 D29 -0.46200 0.00262 0.00000 0.02185 0.02198 -0.44002 D30 1.80670 -0.04283 0.00000 -0.08122 -0.08155 1.72514 D31 -1.30695 -0.02103 0.00000 -0.03965 -0.03968 -1.34663 D32 -0.02168 0.00528 0.00000 0.00928 0.00958 -0.01210 D33 -2.06687 -0.00051 0.00000 -0.00258 -0.00196 -2.06882 D34 2.08137 0.00428 0.00000 0.00970 0.00990 2.09127 D35 -2.11748 -0.00037 0.00000 -0.00203 -0.00194 -2.11942 D36 2.12052 -0.00616 0.00000 -0.01389 -0.01348 2.10704 D37 -0.01443 -0.00137 0.00000 -0.00160 -0.00162 -0.01605 D38 2.06104 0.00392 0.00000 0.00973 0.00941 2.07046 D39 0.01586 -0.00188 0.00000 -0.00213 -0.00213 0.01373 D40 -2.11909 0.00291 0.00000 0.01015 0.00973 -2.10936 D41 -1.83907 0.03320 0.00000 0.06626 0.06639 -1.77268 D42 1.28244 0.01925 0.00000 0.03663 0.03664 1.31908 Item Value Threshold Converged? Maximum Force 0.061305 0.000450 NO RMS Force 0.021859 0.000300 NO Maximum Displacement 0.190540 0.001800 NO RMS Displacement 0.049527 0.001200 NO Predicted change in Energy=-4.658325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830581 2.735005 0.110968 2 6 0 1.331461 1.437069 0.264413 3 6 0 1.021180 0.512940 -0.746058 4 6 0 -0.817739 -0.264475 0.984606 5 6 0 -0.445509 0.882453 1.723371 6 6 0 -1.117256 2.096468 1.745627 7 1 0 1.305021 3.569865 0.620135 8 1 0 1.875984 1.135820 1.148795 9 1 0 0.473371 0.821221 2.290864 10 1 0 -2.062427 2.188594 1.216083 11 1 0 -1.004565 2.794883 2.570095 12 1 0 0.344149 2.998794 -0.823972 13 1 0 1.692980 -0.318954 -0.948549 14 1 0 0.484042 0.848763 -1.629933 15 1 0 -1.751987 -0.269653 0.427004 16 1 0 -0.539786 -1.242493 1.371952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399666 0.000000 3 C 2.389225 1.404045 0.000000 4 C 3.532291 2.834253 2.642195 0.000000 5 C 2.767707 2.365118 2.895825 1.414133 0.000000 6 C 2.621814 2.936838 3.645404 2.498582 1.387650 7 H 1.086893 2.162419 3.360334 4.397853 3.391706 8 H 2.174246 1.081382 2.170055 3.040382 2.404925 9 H 2.922690 2.285189 3.101295 2.133544 1.081730 10 H 3.144732 3.604017 4.020752 2.760503 2.139572 11 H 3.068982 3.552019 4.506415 3.450847 2.164919 12 H 1.086423 2.144377 2.577579 3.907667 3.404618 13 H 3.345590 2.164623 1.088285 3.169190 3.627075 14 H 2.590122 2.157029 1.087442 3.125660 3.479922 15 H 3.974608 3.528029 3.111107 1.088011 2.171359 16 H 4.391865 3.450835 3.162930 1.088032 2.155870 6 7 8 9 10 6 C 0.000000 7 H 3.050419 0.000000 8 H 3.199771 2.555398 0.000000 9 H 2.110363 3.322352 1.835924 0.000000 10 H 1.087315 3.688193 4.077246 3.074920 0.000000 11 H 1.086383 3.120437 3.615265 2.481452 1.822088 12 H 3.090750 1.826155 3.115927 3.802726 3.257277 13 H 4.581515 4.211199 2.559045 3.644344 5.007645 14 H 3.938951 3.625080 3.121095 3.920909 4.047154 15 H 2.782118 4.911669 3.957084 3.101001 2.600384 16 H 3.409070 5.208390 3.397369 2.475844 3.757005 11 12 13 14 15 11 H 0.000000 12 H 3.657909 0.000000 13 H 5.417895 3.583618 0.000000 14 H 4.862465 2.300386 1.813665 0.000000 15 H 3.813510 4.079396 3.709768 3.237541 0.000000 16 H 4.236976 4.857153 3.350059 3.799065 1.819004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.139398 -1.313324 -0.177702 2 6 0 -1.184536 -0.091253 0.503157 3 6 0 -1.469350 1.051534 -0.261212 4 6 0 1.150515 1.376035 -0.150747 5 6 0 1.172739 0.084017 0.423681 6 6 0 1.473129 -1.100223 -0.234278 7 1 0 -1.290874 -2.246240 0.359008 8 1 0 -0.947006 -0.014511 1.555334 9 1 0 0.886521 0.006753 1.463993 10 1 0 1.798424 -1.062284 -1.271099 11 1 0 1.817611 -1.979122 0.303400 12 1 0 -1.446478 -1.341199 -1.219450 13 1 0 -1.953569 1.909493 0.201176 14 1 0 -1.717793 0.941168 -1.314125 15 1 0 1.465740 1.515217 -1.182750 16 1 0 1.368839 2.230013 0.487117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4347988 3.1903940 2.1507720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0135392756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.516408343 A.U. after 14 cycles Convg = 0.3457D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019948435 -0.014015906 0.010201704 2 6 0.008920586 0.029181593 -0.070757294 3 6 0.014332335 0.003856122 0.021712881 4 6 0.003581046 0.025723808 0.013775600 5 6 -0.053925061 -0.019769101 0.020982903 6 6 0.005093484 -0.021132649 -0.005051641 7 1 -0.013266120 -0.008559455 0.006019254 8 1 0.006074480 0.006302404 -0.016408799 9 1 -0.016628324 -0.004525996 0.007447925 10 1 0.010288840 0.000263134 -0.000238541 11 1 0.011182197 -0.002321887 -0.013066973 12 1 -0.000630433 -0.004384714 0.010919493 13 1 -0.015494475 -0.002564201 0.012727607 14 1 -0.000300119 -0.001947483 0.012237256 15 1 0.010019998 0.004402532 0.002063431 16 1 0.010803130 0.009491797 -0.012564805 ------------------------------------------------------------------- Cartesian Forces: Max 0.070757294 RMS 0.017683638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040742823 RMS 0.012951927 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 1 2 3 Eigenvalues --- -0.19394 0.00689 0.01789 0.01835 0.01893 Eigenvalues --- 0.02892 0.03479 0.04156 0.04954 0.05235 Eigenvalues --- 0.05395 0.05703 0.06059 0.07021 0.07275 Eigenvalues --- 0.07645 0.07817 0.07928 0.08311 0.08363 Eigenvalues --- 0.08577 0.10432 0.12122 0.15730 0.15975 Eigenvalues --- 0.16774 0.16896 0.28597 0.34401 0.34449 Eigenvalues --- 0.34451 0.34453 0.34456 0.34458 0.34460 Eigenvalues --- 0.34461 0.34619 0.35996 0.38187 0.39926 Eigenvalues --- 0.40313 0.459981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16543 0.00844 0.00075 -0.12835 -0.01737 R6 R7 R8 R9 R10 1 0.62903 0.00642 0.00167 -0.12306 0.00365 R11 R12 R13 R14 R15 1 0.00491 0.12559 -0.02571 0.00358 0.00686 R16 A1 A2 A3 A4 1 -0.50997 -0.03828 -0.03595 -0.01404 0.00869 A5 A6 A7 A8 A9 1 0.00854 -0.01592 -0.12060 0.00656 0.03443 A10 A11 A12 A13 A14 1 0.05930 -0.02037 0.00371 -0.09853 -0.02259 A15 A16 A17 A18 A19 1 0.04113 0.02063 0.01637 0.00838 0.06065 A20 A21 A22 A23 A24 1 -0.02225 -0.03732 -0.03101 -0.02274 -0.01488 A25 A26 A27 A28 A29 1 0.13599 0.03851 -0.00369 0.09939 -0.00294 A30 D1 D2 D3 D4 1 0.05079 0.18934 0.16886 0.00056 -0.01991 D5 D6 D7 D8 D9 1 0.07132 0.07080 -0.01773 0.09266 0.09214 D10 D11 D12 D13 D14 1 0.00360 0.04355 0.03706 0.05599 0.01419 D15 D16 D17 D18 D19 1 0.00770 0.02663 0.03979 0.03330 0.05223 D20 D21 D22 D23 D24 1 -0.05653 -0.08221 0.02450 -0.00117 -0.06158 D25 D26 D27 D28 D29 1 -0.08726 -0.00730 -0.17709 0.01877 -0.15102 D30 D31 D32 D33 D34 1 0.06797 0.04750 -0.00222 0.00069 -0.00844 D35 D36 D37 D38 D39 1 0.00006 0.00297 -0.00616 0.00018 0.00309 D40 D41 D42 1 -0.00604 -0.05708 -0.03101 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04855 0.16543 -0.00529 -0.19394 2 R2 0.00343 0.00844 0.00106 0.00689 3 R3 0.00231 0.00075 -0.00311 0.01789 4 R4 -0.05021 -0.12835 0.00930 0.01835 5 R5 -0.00111 -0.01737 -0.00473 0.01893 6 R6 0.64633 0.62903 -0.02521 0.02892 7 R7 -0.00458 0.00642 -0.01277 0.03479 8 R8 -0.00367 0.00167 -0.00096 0.04156 9 R9 -0.05076 -0.12306 -0.01809 0.04954 10 R10 -0.00358 0.00365 -0.00964 0.05235 11 R11 -0.00461 0.00491 0.00823 0.05395 12 R12 0.04285 0.12559 0.00971 0.05703 13 R13 -0.00106 -0.02571 0.00273 0.06059 14 R14 0.00244 0.00358 0.00069 0.07021 15 R15 0.00336 0.00686 0.00159 0.07275 16 R16 -0.51158 -0.50997 0.00267 0.07645 17 A1 -0.03407 -0.03828 -0.00878 0.07817 18 A2 -0.02281 -0.03595 -0.00536 0.07928 19 A3 -0.02029 -0.01404 0.01225 0.08311 20 A4 -0.06162 0.00869 0.00907 0.08363 21 A5 0.02188 0.00854 0.00571 0.08577 22 A6 0.03953 -0.01592 0.00417 0.10432 23 A7 -0.10480 -0.12060 -0.01405 0.12122 24 A8 0.02440 0.00656 0.01310 0.15730 25 A9 0.02341 0.03443 0.00025 0.15975 26 A10 -0.00719 0.05930 0.01659 0.16774 27 A11 -0.02415 -0.02037 -0.00210 0.16896 28 A12 0.02555 0.00371 0.04319 0.28597 29 A13 -0.10346 -0.09853 -0.02444 0.34401 30 A14 -0.02433 -0.02259 0.00102 0.34449 31 A15 -0.00883 0.04113 -0.00098 0.34451 32 A16 0.02573 0.02063 -0.00188 0.34453 33 A17 0.02423 0.01637 0.00016 0.34456 34 A18 0.02667 0.00838 -0.00107 0.34458 35 A19 -0.00063 0.06065 -0.00131 0.34460 36 A20 0.00973 -0.02225 0.00074 0.34461 37 A21 -0.00920 -0.03732 -0.00218 0.34619 38 A22 -0.01801 -0.03101 -0.02050 0.35996 39 A23 -0.02081 -0.02274 0.00632 0.38187 40 A24 -0.02179 -0.01488 -0.02128 0.39926 41 A25 0.14290 0.13599 -0.00514 0.40313 42 A26 0.02705 0.03851 -0.09361 0.45998 43 A27 -0.01968 -0.00369 0.000001000.00000 44 A28 0.09984 0.09939 0.000001000.00000 45 A29 -0.00524 -0.00294 0.000001000.00000 46 A30 0.03766 0.05079 0.000001000.00000 47 D1 0.15129 0.18934 0.000001000.00000 48 D2 0.15327 0.16886 0.000001000.00000 49 D3 -0.01603 0.00056 0.000001000.00000 50 D4 -0.01405 -0.01991 0.000001000.00000 51 D5 0.08425 0.07132 0.000001000.00000 52 D6 0.15066 0.07080 0.000001000.00000 53 D7 -0.00066 -0.01773 0.000001000.00000 54 D8 0.08156 0.09266 0.000001000.00000 55 D9 0.14798 0.09214 0.000001000.00000 56 D10 -0.00334 0.00360 0.000001000.00000 57 D11 0.05415 0.04355 0.000001000.00000 58 D12 0.05151 0.03706 0.000001000.00000 59 D13 0.06455 0.05599 0.000001000.00000 60 D14 0.04544 0.01419 0.000001000.00000 61 D15 0.04280 0.00770 0.000001000.00000 62 D16 0.05584 0.02663 0.000001000.00000 63 D17 0.05777 0.03979 0.000001000.00000 64 D18 0.05513 0.03330 0.000001000.00000 65 D19 0.06817 0.05223 0.000001000.00000 66 D20 -0.08657 -0.05653 0.000001000.00000 67 D21 -0.08401 -0.08221 0.000001000.00000 68 D22 -0.00106 0.02450 0.000001000.00000 69 D23 0.00150 -0.00117 0.000001000.00000 70 D24 -0.15055 -0.06158 0.000001000.00000 71 D25 -0.14799 -0.08726 0.000001000.00000 72 D26 0.00732 -0.00730 0.000001000.00000 73 D27 -0.14483 -0.17709 0.000001000.00000 74 D28 0.00524 0.01877 0.000001000.00000 75 D29 -0.14691 -0.15102 0.000001000.00000 76 D30 0.03866 0.06797 0.000001000.00000 77 D31 0.04065 0.04750 0.000001000.00000 78 D32 -0.00038 -0.00222 0.000001000.00000 79 D33 -0.01134 0.00069 0.000001000.00000 80 D34 -0.00402 -0.00844 0.000001000.00000 81 D35 -0.00298 0.00006 0.000001000.00000 82 D36 -0.01395 0.00297 0.000001000.00000 83 D37 -0.00662 -0.00616 0.000001000.00000 84 D38 0.01586 0.00018 0.000001000.00000 85 D39 0.00490 0.00309 0.000001000.00000 86 D40 0.01222 -0.00604 0.000001000.00000 87 D41 -0.04007 -0.05708 0.000001000.00000 88 D42 -0.04216 -0.03101 0.000001000.00000 RFO step: Lambda0=1.441380146D-04 Lambda=-5.02095043D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.04110598 RMS(Int)= 0.00122803 Iteration 2 RMS(Cart)= 0.00144789 RMS(Int)= 0.00049674 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00049674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64498 -0.03199 0.00000 -0.02647 -0.02669 2.61829 R2 2.05393 -0.00955 0.00000 -0.01314 -0.01314 2.04079 R3 2.05304 -0.01018 0.00000 -0.01311 -0.01311 2.03993 R4 2.65326 -0.03408 0.00000 -0.03286 -0.03307 2.62019 R5 2.04352 -0.01212 0.00000 -0.00872 -0.00872 2.03480 R6 4.99303 0.00921 0.00000 -0.01863 -0.01863 4.97439 R7 2.05656 -0.00997 0.00000 -0.01409 -0.01409 2.04247 R8 2.05497 -0.01040 0.00000 -0.01366 -0.01366 2.04131 R9 2.67232 -0.04074 0.00000 -0.04837 -0.04814 2.62418 R10 2.05604 -0.00968 0.00000 -0.01297 -0.01297 2.04307 R11 2.05608 -0.01025 0.00000 -0.01432 -0.01432 2.04176 R12 2.62228 -0.03445 0.00000 -0.02291 -0.02270 2.59958 R13 2.04417 -0.00996 0.00000 -0.00375 -0.00375 2.04042 R14 2.05473 -0.00881 0.00000 -0.01154 -0.01154 2.04318 R15 2.05297 -0.01025 0.00000 -0.01389 -0.01389 2.03907 R16 4.95451 0.01553 0.00000 -0.07411 -0.07412 4.88039 A1 2.09986 0.00126 0.00000 0.00949 0.00982 2.10968 A2 2.07114 -0.00240 0.00000 -0.00217 -0.00174 2.06940 A3 1.99553 0.00441 0.00000 0.00975 0.00862 2.00415 A4 2.04022 0.02830 0.00000 0.04056 0.03987 2.08008 A5 2.12726 -0.01395 0.00000 -0.02262 -0.02268 2.10458 A6 2.11355 -0.01519 0.00000 -0.02062 -0.02068 2.09287 A7 1.44654 0.01686 0.00000 0.03703 0.03631 1.48285 A8 2.09511 0.00214 0.00000 0.01822 0.01896 2.11407 A9 2.08387 -0.00692 0.00000 -0.01213 -0.01180 2.07207 A10 1.90349 -0.00452 0.00000 -0.04383 -0.04391 1.85958 A11 1.85405 -0.01871 0.00000 -0.04370 -0.04390 1.81015 A12 1.97115 0.00760 0.00000 0.02067 0.01875 1.98990 A13 1.49107 0.01364 0.00000 0.02319 0.02307 1.51414 A14 1.83727 -0.01596 0.00000 -0.03826 -0.03845 1.79882 A15 1.89639 -0.00355 0.00000 -0.03701 -0.03715 1.85924 A16 2.09165 -0.00051 0.00000 0.00651 0.00672 2.09837 A17 2.06668 -0.00314 0.00000 0.00293 0.00297 2.06965 A18 1.97962 0.00662 0.00000 0.01962 0.01820 1.99783 A19 2.20250 0.01675 0.00000 0.00082 0.00121 2.20371 A20 2.03953 -0.00848 0.00000 -0.00489 -0.00537 2.03416 A21 2.04016 -0.00864 0.00000 0.00259 0.00212 2.04228 A22 2.07959 -0.00079 0.00000 0.00548 0.00629 2.08587 A23 2.12280 -0.00415 0.00000 -0.00966 -0.00940 2.11341 A24 1.98811 0.00639 0.00000 0.01328 0.01220 2.00030 A25 1.54246 0.01157 0.00000 0.03330 0.03240 1.57486 A26 1.79189 0.00019 0.00000 -0.02123 -0.02102 1.77087 A27 1.83697 -0.01879 0.00000 -0.04631 -0.04637 1.79060 A28 1.41358 0.01653 0.00000 0.04816 0.04817 1.46175 A29 1.89814 -0.01684 0.00000 -0.04152 -0.04197 1.85616 A30 1.81268 -0.00410 0.00000 -0.02808 -0.02809 1.78459 D1 -2.74740 -0.01867 0.00000 -0.06917 -0.06955 -2.81695 D2 0.46401 -0.00471 0.00000 -0.02512 -0.02523 0.43879 D3 -0.13405 -0.01056 0.00000 -0.03063 -0.03066 -0.16471 D4 3.07736 0.00341 0.00000 0.01341 0.01366 3.09103 D5 -1.74302 0.02349 0.00000 0.06299 0.06358 -1.67944 D6 2.65631 0.01903 0.00000 0.09165 0.09209 2.74840 D7 0.08346 0.01115 0.00000 0.03296 0.03285 0.11632 D8 1.32933 0.00967 0.00000 0.01920 0.01945 1.34878 D9 -0.55452 0.00522 0.00000 0.04786 0.04796 -0.50656 D10 -3.12737 -0.00267 0.00000 -0.01083 -0.01127 -3.13864 D11 0.15129 -0.00589 0.00000 -0.02085 -0.02097 0.13033 D12 2.24068 -0.00377 0.00000 -0.01030 -0.01078 2.22991 D13 -1.91654 -0.00688 0.00000 -0.02844 -0.02802 -1.94456 D14 2.23489 0.00165 0.00000 0.00829 0.00744 2.24233 D15 -1.95891 0.00377 0.00000 0.01883 0.01763 -1.94128 D16 0.16706 0.00066 0.00000 0.00069 0.00039 0.16744 D17 -1.91884 -0.00281 0.00000 -0.01724 -0.01664 -1.93548 D18 0.17055 -0.00070 0.00000 -0.00670 -0.00645 0.16410 D19 2.29651 -0.00381 0.00000 -0.02484 -0.02370 2.27281 D20 1.74198 -0.01970 0.00000 -0.06329 -0.06330 1.67868 D21 -1.34980 -0.01014 0.00000 -0.02654 -0.02656 -1.37636 D22 -0.09051 -0.00904 0.00000 -0.03283 -0.03265 -0.12316 D23 3.10090 0.00053 0.00000 0.00392 0.00409 3.10499 D24 -2.64298 -0.01665 0.00000 -0.09261 -0.09279 -2.73577 D25 0.54843 -0.00708 0.00000 -0.05586 -0.05605 0.49238 D26 0.08643 0.00856 0.00000 0.02927 0.02937 0.11579 D27 2.75140 0.01378 0.00000 0.05488 0.05514 2.80654 D28 -3.10500 -0.00100 0.00000 -0.00768 -0.00772 -3.11271 D29 -0.44002 0.00422 0.00000 0.01793 0.01805 -0.42197 D30 1.72514 -0.02593 0.00000 -0.06535 -0.06588 1.65926 D31 -1.34663 -0.01196 0.00000 -0.02131 -0.02156 -1.36818 D32 -0.01210 0.00423 0.00000 0.01652 0.01663 0.00454 D33 -2.06882 0.00010 0.00000 -0.00373 -0.00301 -2.07184 D34 2.09127 0.00330 0.00000 0.01694 0.01668 2.10795 D35 -2.11942 0.00008 0.00000 0.00074 0.00109 -2.11833 D36 2.10704 -0.00405 0.00000 -0.01952 -0.01855 2.08849 D37 -0.01605 -0.00085 0.00000 0.00116 0.00114 -0.01491 D38 2.07046 0.00289 0.00000 0.01855 0.01800 2.08846 D39 0.01373 -0.00123 0.00000 -0.00170 -0.00164 0.01209 D40 -2.10936 0.00197 0.00000 0.01898 0.01805 -2.09131 D41 -1.77268 0.01900 0.00000 0.05105 0.05109 -1.72159 D42 1.31908 0.00944 0.00000 0.01410 0.01401 1.33309 Item Value Threshold Converged? Maximum Force 0.040743 0.000450 NO RMS Force 0.012952 0.000300 NO Maximum Displacement 0.103513 0.001800 NO RMS Displacement 0.041216 0.001200 NO Predicted change in Energy=-2.205951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824375 2.736562 0.124230 2 6 0 1.350730 1.459094 0.227909 3 6 0 1.021259 0.512388 -0.730057 4 6 0 -0.816757 -0.252121 0.992271 5 6 0 -0.466393 0.863547 1.741205 6 6 0 -1.096528 2.086244 1.723291 7 1 0 1.272295 3.565086 0.652614 8 1 0 1.921657 1.170423 1.094018 9 1 0 0.430874 0.782909 2.336404 10 1 0 -2.013056 2.204900 1.162127 11 1 0 -0.970028 2.790153 2.531264 12 1 0 0.297856 3.006220 -0.778735 13 1 0 1.653121 -0.346388 -0.907379 14 1 0 0.450303 0.823644 -1.592608 15 1 0 -1.722061 -0.248554 0.401264 16 1 0 -0.518147 -1.227807 1.347580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385542 0.000000 3 C 2.390716 1.386543 0.000000 4 C 3.518386 2.865398 2.632336 0.000000 5 C 2.790856 2.438581 2.905780 1.388659 0.000000 6 C 2.582591 2.935738 3.602911 2.465890 1.375638 7 H 1.079942 2.149821 3.360620 4.364697 3.392106 8 H 2.144134 1.076770 2.137984 3.087539 2.493152 9 H 2.977468 2.397731 3.134473 2.105841 1.079746 10 H 3.067721 3.569881 3.956265 2.738053 2.127611 11 H 3.002760 3.530309 4.448556 3.412832 2.142347 12 H 1.079483 2.124965 2.597091 3.872416 3.394882 13 H 3.354940 2.154085 1.080827 3.117348 3.601566 14 H 2.597445 2.128109 1.080216 3.073160 3.457779 15 H 3.933447 3.519682 3.063450 1.081146 2.146838 16 H 4.360639 3.459162 3.116829 1.080452 2.128704 6 7 8 9 10 6 C 0.000000 7 H 2.990761 0.000000 8 H 3.216233 2.520103 0.000000 9 H 2.099416 3.359114 1.978920 0.000000 10 H 1.081207 3.592109 4.068999 3.061663 0.000000 11 H 1.079032 3.026196 3.612623 2.455509 1.817956 12 H 3.008454 1.819512 3.084491 3.829477 3.122399 13 H 4.516491 4.228266 2.525553 3.645728 4.922681 14 H 3.870663 3.637609 3.082710 3.929271 3.945196 15 H 2.755055 4.855224 3.971157 3.073079 2.585155 16 H 3.385058 5.163380 3.430517 2.433392 3.748683 11 12 13 14 15 11 H 0.000000 12 H 3.551100 0.000000 13 H 5.342571 3.618462 0.000000 14 H 4.784435 2.334366 1.812535 0.000000 15 H 3.786316 4.008243 3.621322 3.137563 0.000000 16 H 4.212992 4.807708 3.252099 3.713630 1.817652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.156903 -1.289841 -0.170799 2 6 0 -1.227608 -0.071336 0.484923 3 6 0 -1.430600 1.083669 -0.254847 4 6 0 1.187775 1.333343 -0.150141 5 6 0 1.206162 0.069887 0.425806 6 6 0 1.419437 -1.120338 -0.230135 7 1 0 -1.298734 -2.216638 0.365117 8 1 0 -1.022968 -0.004247 1.539937 9 1 0 0.954784 0.013796 1.474383 10 1 0 1.699831 -1.110219 -1.274302 11 1 0 1.719611 -2.006635 0.307156 12 1 0 -1.414462 -1.328004 -1.218411 13 1 0 -1.843050 1.973191 0.199930 14 1 0 -1.637249 0.993850 -1.311301 15 1 0 1.462643 1.462576 -1.187746 16 1 0 1.390012 2.190033 0.476403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764977 3.2090756 2.1635226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1271869740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.539902322 A.U. after 13 cycles Convg = 0.5557D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006249508 -0.006195915 0.009913307 2 6 0.009455078 0.015598556 -0.048098919 3 6 0.008201765 0.003412197 0.014743785 4 6 0.002345331 0.015237288 0.007093133 5 6 -0.035147035 -0.018694043 0.019072387 6 6 0.006291553 -0.006309454 -0.008498730 7 1 -0.008996265 -0.005719216 0.006058238 8 1 0.006666145 0.004502765 -0.010013387 9 1 -0.011593118 -0.002925599 0.006666744 10 1 0.006236969 0.000454946 -0.001100225 11 1 0.009072384 0.000365165 -0.008446170 12 1 -0.001719618 -0.001977850 0.006025194 13 1 -0.011045491 -0.003400368 0.011056605 14 1 -0.001619798 -0.002007043 0.006209046 15 1 0.005851671 0.002910285 0.000122588 16 1 0.009750922 0.004748288 -0.010803596 ------------------------------------------------------------------- Cartesian Forces: Max 0.048098919 RMS 0.011923772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021537572 RMS 0.008329308 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 2 3 4 Eigenvalues --- -0.19393 0.00671 0.01151 0.01790 0.01914 Eigenvalues --- 0.02253 0.03446 0.04324 0.04819 0.05412 Eigenvalues --- 0.05540 0.05824 0.06109 0.07027 0.07330 Eigenvalues --- 0.07648 0.07822 0.07978 0.08199 0.08262 Eigenvalues --- 0.08423 0.10269 0.12260 0.15166 0.15925 Eigenvalues --- 0.16269 0.17191 0.27123 0.34434 0.34449 Eigenvalues --- 0.34451 0.34454 0.34457 0.34459 0.34461 Eigenvalues --- 0.34476 0.34619 0.35723 0.38179 0.39992 Eigenvalues --- 0.40350 0.457611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16577 0.00810 0.00066 -0.12924 -0.01715 R6 R7 R8 R9 R10 1 0.62911 0.00599 0.00160 -0.12388 0.00341 R11 R12 R13 R14 R15 1 0.00464 0.12620 -0.02564 0.00332 0.00665 R16 A1 A2 A3 A4 1 -0.51483 -0.03699 -0.03246 -0.01138 0.01064 A5 A6 A7 A8 A9 1 0.00760 -0.01645 -0.11860 0.00490 0.03129 A10 A11 A12 A13 A14 1 0.05761 -0.02222 0.00480 -0.09723 -0.02427 A15 A16 A17 A18 A19 1 0.03949 0.01933 0.01423 0.00871 0.06124 A20 A21 A22 A23 A24 1 -0.02202 -0.03749 -0.02942 -0.02242 -0.01269 A25 A26 A27 A28 A29 1 0.13688 0.03854 -0.00742 0.10022 -0.00552 A30 D1 D2 D3 D4 1 0.05142 0.18435 0.16743 -0.00364 -0.02057 D5 D6 D7 D8 D9 1 0.07295 0.07662 -0.01559 0.09134 0.09501 D10 D11 D12 D13 D14 1 0.00281 0.04128 0.03656 0.05237 0.01594 D15 D16 D17 D18 D19 1 0.01122 0.02703 0.03700 0.03228 0.04809 D20 D21 D22 D23 D24 1 -0.06116 -0.08350 0.02237 0.00003 -0.06817 D25 D26 D27 D28 D29 1 -0.09051 -0.00425 -0.17194 0.01889 -0.14880 D30 D31 D32 D33 D34 1 0.06026 0.04334 -0.00183 0.00152 -0.00594 D35 D36 D37 D38 D39 1 -0.00172 0.00162 -0.00583 -0.00091 0.00244 D40 D41 D42 1 -0.00502 -0.05250 -0.02936 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04776 0.16577 0.00016 -0.19393 2 R2 0.00290 0.00810 -0.00390 0.00671 3 R3 0.00180 0.00066 -0.03451 0.01151 4 R4 -0.05156 -0.12924 -0.00028 0.01790 5 R5 -0.00134 -0.01715 -0.00305 0.01914 6 R6 0.64329 0.62911 -0.01837 0.02253 7 R7 -0.00514 0.00599 -0.00865 0.03446 8 R8 -0.00419 0.00160 -0.00134 0.04324 9 R9 -0.05209 -0.12388 0.01633 0.04819 10 R10 -0.00409 0.00341 0.00272 0.05412 11 R11 -0.00517 0.00464 -0.00127 0.05540 12 R12 0.04152 0.12620 0.00689 0.05824 13 R13 -0.00106 -0.02564 -0.00018 0.06109 14 R14 0.00199 0.00332 -0.00076 0.07027 15 R15 0.00281 0.00665 0.00033 0.07330 16 R16 -0.51554 -0.51483 0.00240 0.07648 17 A1 -0.03301 -0.03699 -0.00770 0.07822 18 A2 -0.01924 -0.03246 0.00703 0.07978 19 A3 -0.01846 -0.01138 0.00174 0.08199 20 A4 -0.06066 0.01064 0.00354 0.08262 21 A5 0.02165 0.00760 0.00323 0.08423 22 A6 0.03845 -0.01645 0.00391 0.10269 23 A7 -0.10356 -0.11860 -0.00963 0.12260 24 A8 0.02304 0.00490 0.01550 0.15166 25 A9 0.01995 0.03129 0.00093 0.15925 26 A10 -0.00876 0.05761 0.00827 0.16269 27 A11 -0.02521 -0.02222 -0.00169 0.17191 28 A12 0.02403 0.00480 0.02911 0.27123 29 A13 -0.10152 -0.09723 -0.00733 0.34434 30 A14 -0.02523 -0.02427 -0.00124 0.34449 31 A15 -0.01076 0.03949 -0.00050 0.34451 32 A16 0.02364 0.01933 0.00097 0.34454 33 A17 0.02097 0.01423 0.00002 0.34457 34 A18 0.02529 0.00871 0.00129 0.34459 35 A19 -0.00063 0.06124 0.00015 0.34461 36 A20 0.00924 -0.02202 -0.00896 0.34476 37 A21 -0.00885 -0.03749 -0.00169 0.34619 38 A22 -0.01629 -0.02942 -0.01237 0.35723 39 A23 -0.02106 -0.02242 0.00348 0.38179 40 A24 -0.01998 -0.01269 -0.00967 0.39992 41 A25 0.14507 0.13688 0.00083 0.40350 42 A26 0.02503 0.03854 -0.04840 0.45761 43 A27 -0.02274 -0.00742 0.000001000.00000 44 A28 0.10207 0.10022 0.000001000.00000 45 A29 -0.00735 -0.00552 0.000001000.00000 46 A30 0.03673 0.05142 0.000001000.00000 47 D1 0.14910 0.18435 0.000001000.00000 48 D2 0.15231 0.16743 0.000001000.00000 49 D3 -0.01762 -0.00364 0.000001000.00000 50 D4 -0.01441 -0.02057 0.000001000.00000 51 D5 0.08378 0.07295 0.000001000.00000 52 D6 0.15458 0.07662 0.000001000.00000 53 D7 -0.00041 -0.01559 0.000001000.00000 54 D8 0.07953 0.09134 0.000001000.00000 55 D9 0.15033 0.09501 0.000001000.00000 56 D10 -0.00466 0.00281 0.000001000.00000 57 D11 0.05220 0.04128 0.000001000.00000 58 D12 0.05085 0.03656 0.000001000.00000 59 D13 0.06252 0.05237 0.000001000.00000 60 D14 0.04523 0.01594 0.000001000.00000 61 D15 0.04387 0.01122 0.000001000.00000 62 D16 0.05555 0.02703 0.000001000.00000 63 D17 0.05625 0.03700 0.000001000.00000 64 D18 0.05489 0.03228 0.000001000.00000 65 D19 0.06657 0.04809 0.000001000.00000 66 D20 -0.08817 -0.06116 0.000001000.00000 67 D21 -0.08432 -0.08350 0.000001000.00000 68 D22 -0.00136 0.02237 0.000001000.00000 69 D23 0.00250 0.00003 0.000001000.00000 70 D24 -0.15431 -0.06817 0.000001000.00000 71 D25 -0.15045 -0.09051 0.000001000.00000 72 D26 0.00845 -0.00425 0.000001000.00000 73 D27 -0.14267 -0.17194 0.000001000.00000 74 D28 0.00537 0.01889 0.000001000.00000 75 D29 -0.14575 -0.14880 0.000001000.00000 76 D30 0.03524 0.06026 0.000001000.00000 77 D31 0.03845 0.04334 0.000001000.00000 78 D32 0.00032 -0.00183 0.000001000.00000 79 D33 -0.01046 0.00152 0.000001000.00000 80 D34 -0.00206 -0.00594 0.000001000.00000 81 D35 -0.00389 -0.00172 0.000001000.00000 82 D36 -0.01466 0.00162 0.000001000.00000 83 D37 -0.00627 -0.00583 0.000001000.00000 84 D38 0.01501 -0.00091 0.000001000.00000 85 D39 0.00423 0.00244 0.000001000.00000 86 D40 0.01263 -0.00502 0.000001000.00000 87 D41 -0.03928 -0.05250 0.000001000.00000 88 D42 -0.04235 -0.02936 0.000001000.00000 RFO step: Lambda0=1.380844866D-07 Lambda=-4.34416376D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.04277660 RMS(Int)= 0.00102921 Iteration 2 RMS(Cart)= 0.00123897 RMS(Int)= 0.00045207 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00045207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61829 -0.01395 0.00000 -0.00329 -0.00349 2.61480 R2 2.04079 -0.00515 0.00000 -0.00600 -0.00600 2.03479 R3 2.03993 -0.00470 0.00000 -0.00279 -0.00279 2.03714 R4 2.62019 -0.01972 0.00000 -0.01624 -0.01639 2.60380 R5 2.03480 -0.00573 0.00000 0.00132 0.00132 2.03612 R6 4.97439 0.00414 0.00000 -0.05297 -0.05290 4.92149 R7 2.04247 -0.00557 0.00000 -0.00715 -0.00715 2.03532 R8 2.04131 -0.00468 0.00000 -0.00264 -0.00264 2.03867 R9 2.62418 -0.02154 0.00000 -0.01822 -0.01806 2.60613 R10 2.04307 -0.00496 0.00000 -0.00480 -0.00480 2.03827 R11 2.04176 -0.00515 0.00000 -0.00517 -0.00517 2.03659 R12 2.59958 -0.01387 0.00000 0.00670 0.00691 2.60649 R13 2.04042 -0.00574 0.00000 0.00006 0.00006 2.04048 R14 2.04318 -0.00467 0.00000 -0.00474 -0.00474 2.03844 R15 2.03907 -0.00502 0.00000 -0.00444 -0.00444 2.03463 R16 4.88039 0.00481 0.00000 -0.08548 -0.08556 4.79483 A1 2.10968 0.00051 0.00000 0.00296 0.00307 2.11275 A2 2.06940 -0.00075 0.00000 0.00489 0.00520 2.07460 A3 2.00415 0.00288 0.00000 0.00861 0.00767 2.01182 A4 2.08008 0.01682 0.00000 0.01750 0.01732 2.09740 A5 2.10458 -0.00891 0.00000 -0.01406 -0.01416 2.09042 A6 2.09287 -0.00887 0.00000 -0.00646 -0.00658 2.08629 A7 1.48285 0.01235 0.00000 0.04020 0.04001 1.52286 A8 2.11407 0.00153 0.00000 0.00822 0.00864 2.12271 A9 2.07207 -0.00384 0.00000 -0.00157 -0.00106 2.07101 A10 1.85958 -0.00455 0.00000 -0.04048 -0.04070 1.81888 A11 1.81015 -0.01422 0.00000 -0.04439 -0.04469 1.76546 A12 1.98990 0.00504 0.00000 0.01472 0.01298 2.00288 A13 1.51414 0.00810 0.00000 0.02292 0.02323 1.53736 A14 1.79882 -0.01230 0.00000 -0.04365 -0.04390 1.75492 A15 1.85924 -0.00281 0.00000 -0.03436 -0.03475 1.82449 A16 2.09837 0.00055 0.00000 0.00814 0.00811 2.10647 A17 2.06965 -0.00118 0.00000 0.00817 0.00821 2.07787 A18 1.99783 0.00407 0.00000 0.01194 0.01033 2.00816 A19 2.20371 0.01020 0.00000 -0.00357 -0.00376 2.19995 A20 2.03416 -0.00476 0.00000 0.00173 0.00144 2.03560 A21 2.04228 -0.00599 0.00000 -0.00114 -0.00140 2.04088 A22 2.08587 -0.00033 0.00000 0.00273 0.00343 2.08930 A23 2.11341 -0.00250 0.00000 -0.00405 -0.00373 2.10968 A24 2.00030 0.00434 0.00000 0.01191 0.01069 2.01099 A25 1.57486 0.00805 0.00000 0.02641 0.02586 1.60072 A26 1.77087 -0.00014 0.00000 -0.01871 -0.01853 1.75234 A27 1.79060 -0.01404 0.00000 -0.04387 -0.04390 1.74670 A28 1.46175 0.01242 0.00000 0.04955 0.04983 1.51158 A29 1.85616 -0.01330 0.00000 -0.04679 -0.04726 1.80890 A30 1.78459 -0.00335 0.00000 -0.02851 -0.02873 1.75585 D1 -2.81695 -0.01433 0.00000 -0.06641 -0.06664 -2.88359 D2 0.43879 -0.00421 0.00000 -0.03562 -0.03576 0.40303 D3 -0.16471 -0.00750 0.00000 -0.02638 -0.02634 -0.19105 D4 3.09103 0.00262 0.00000 0.00441 0.00455 3.09557 D5 -1.67944 0.01753 0.00000 0.05687 0.05717 -1.62227 D6 2.74840 0.01528 0.00000 0.07932 0.07957 2.82797 D7 0.11632 0.00787 0.00000 0.02796 0.02793 0.14425 D8 1.34878 0.00746 0.00000 0.02577 0.02585 1.37463 D9 -0.50656 0.00521 0.00000 0.04822 0.04825 -0.45831 D10 -3.13864 -0.00220 0.00000 -0.00314 -0.00338 3.14116 D11 0.13033 -0.00412 0.00000 -0.01658 -0.01650 0.11383 D12 2.22991 -0.00251 0.00000 -0.00586 -0.00630 2.22360 D13 -1.94456 -0.00510 0.00000 -0.02880 -0.02827 -1.97283 D14 2.24233 0.00076 0.00000 0.00076 0.00013 2.24246 D15 -1.94128 0.00237 0.00000 0.01148 0.01033 -1.93095 D16 0.16744 -0.00021 0.00000 -0.01146 -0.01164 0.15580 D17 -1.93548 -0.00256 0.00000 -0.02280 -0.02208 -1.95756 D18 0.16410 -0.00094 0.00000 -0.01207 -0.01188 0.15221 D19 2.27281 -0.00353 0.00000 -0.03501 -0.03385 2.23896 D20 1.67868 -0.01624 0.00000 -0.07313 -0.07305 1.60563 D21 -1.37636 -0.00813 0.00000 -0.03065 -0.03055 -1.40691 D22 -0.12316 -0.00676 0.00000 -0.03654 -0.03640 -0.15956 D23 3.10499 0.00135 0.00000 0.00594 0.00610 3.11108 D24 -2.73577 -0.01511 0.00000 -0.09889 -0.09896 -2.83473 D25 0.49238 -0.00700 0.00000 -0.05641 -0.05646 0.43592 D26 0.11579 0.00672 0.00000 0.03752 0.03755 0.15334 D27 2.80654 0.01167 0.00000 0.06752 0.06758 2.87412 D28 -3.11271 -0.00136 0.00000 -0.00502 -0.00494 -3.11766 D29 -0.42197 0.00358 0.00000 0.02499 0.02509 -0.39687 D30 1.65926 -0.01920 0.00000 -0.06114 -0.06137 1.59789 D31 -1.36818 -0.00907 0.00000 -0.03035 -0.03049 -1.39867 D32 0.00454 0.00245 0.00000 0.00681 0.00673 0.01126 D33 -2.07184 -0.00012 0.00000 -0.00790 -0.00723 -2.07907 D34 2.10795 0.00222 0.00000 0.01193 0.01152 2.11947 D35 -2.11833 0.00000 0.00000 -0.00016 0.00001 -2.11832 D36 2.08849 -0.00257 0.00000 -0.01488 -0.01395 2.07453 D37 -0.01491 -0.00023 0.00000 0.00496 0.00480 -0.01012 D38 2.08846 0.00192 0.00000 0.01297 0.01244 2.10089 D39 0.01209 -0.00065 0.00000 -0.00175 -0.00152 0.01056 D40 -2.09131 0.00169 0.00000 0.01809 0.01722 -2.07409 D41 -1.72159 0.01512 0.00000 0.06361 0.06361 -1.65798 D42 1.33309 0.00703 0.00000 0.02108 0.02113 1.35421 Item Value Threshold Converged? Maximum Force 0.021538 0.000450 NO RMS Force 0.008329 0.000300 NO Maximum Displacement 0.102263 0.001800 NO RMS Displacement 0.042781 0.001200 NO Predicted change in Energy=-1.576562D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812325 2.740881 0.135191 2 6 0 1.367215 1.475385 0.207460 3 6 0 1.011019 0.509687 -0.708555 4 6 0 -0.811619 -0.250484 0.989304 5 6 0 -0.480989 0.842357 1.762809 6 6 0 -1.071938 2.087242 1.703715 7 1 0 1.239752 3.566593 0.678268 8 1 0 1.973470 1.204684 1.056058 9 1 0 0.392285 0.744786 2.390337 10 1 0 -1.959865 2.229767 1.108012 11 1 0 -0.929653 2.804482 2.494008 12 1 0 0.244034 3.010737 -0.740210 13 1 0 1.611791 -0.370714 -0.863466 14 1 0 0.403379 0.796239 -1.552659 15 1 0 -1.687107 -0.234597 0.359493 16 1 0 -0.494599 -1.230744 1.305636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383693 0.000000 3 C 2.393661 1.377872 0.000000 4 C 3.509269 2.887425 2.604341 0.000000 5 C 2.815350 2.497137 2.905924 1.379104 0.000000 6 C 2.537313 2.926195 3.556183 2.458275 1.379294 7 H 1.076766 2.147337 3.364561 4.344530 3.399800 8 H 2.134516 1.077471 2.126779 3.143038 2.579757 9 H 3.040807 2.499843 3.168790 2.098295 1.079778 10 H 2.982056 3.528393 3.883909 2.735728 2.130901 11 H 2.933010 3.502914 4.391890 3.407475 2.141468 12 H 1.078009 2.125305 2.616204 3.839425 3.390079 13 H 3.364296 2.148204 1.077046 3.052888 3.570516 14 H 2.607241 2.118546 1.078820 3.005565 3.431699 15 H 3.892421 3.503717 2.995758 1.078607 2.140991 16 H 4.341866 3.463449 3.058259 1.077719 2.122955 6 7 8 9 10 6 C 0.000000 7 H 2.929835 0.000000 8 H 3.236183 2.501936 0.000000 9 H 2.101806 3.407634 2.119422 0.000000 10 H 1.078698 3.494186 4.065049 3.063027 0.000000 11 H 1.076681 2.929854 3.613194 2.449615 1.820061 12 H 2.925302 1.820030 3.078857 3.867407 2.980438 13 H 4.453579 4.244731 2.509435 3.649488 4.837970 14 H 3.800950 3.653959 3.072038 3.943347 3.836547 15 H 2.752508 4.808031 3.994565 3.067146 2.589936 16 H 3.391286 5.139650 3.476343 2.421954 3.763137 11 12 13 14 15 11 H 0.000000 12 H 3.446774 0.000000 13 H 5.273844 3.649680 0.000000 14 H 4.710151 2.364205 1.815772 0.000000 15 H 3.790236 3.933299 3.520920 3.014810 0.000000 16 H 4.229013 4.766679 3.143490 3.617302 1.819222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.179980 1.262770 -0.169931 2 6 0 1.257814 0.042675 0.478078 3 6 0 1.375972 -1.121530 -0.249382 4 6 0 -1.220725 -1.296788 -0.154302 5 6 0 -1.237229 -0.048861 0.432498 6 6 0 -1.354471 1.156764 -0.227179 7 1 0 1.323904 2.186022 0.365156 8 1 0 1.091728 -0.009951 1.541369 9 1 0 -1.027092 -0.008868 1.490876 10 1 0 -1.585916 1.169407 -1.280680 11 1 0 -1.602570 2.057531 0.307898 12 1 0 1.390920 1.305411 -1.226241 13 1 0 1.719534 -2.037081 0.202016 14 1 0 1.541654 -1.052382 -1.313158 15 1 0 -1.449107 -1.415707 -1.201723 16 1 0 -1.411102 -2.164556 0.455790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4649938 3.2449618 2.1782028 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5742275093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.555664060 A.U. after 15 cycles Convg = 0.7829D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002416141 -0.005327747 0.011940934 2 6 0.008320282 0.010864290 -0.036338303 3 6 0.004805369 0.003035270 0.010763834 4 6 0.003066291 0.011637751 0.004777062 5 6 -0.028674131 -0.013278650 0.015195903 6 6 0.011914608 -0.003717195 -0.011030281 7 1 -0.006123536 -0.004160365 0.004889521 8 1 0.005140606 0.003702413 -0.008296193 9 1 -0.009404922 -0.002125825 0.005191038 10 1 0.004339415 0.000199491 -0.000715018 11 1 0.006738174 0.000042023 -0.005983205 12 1 -0.000719991 -0.001405147 0.004431536 13 1 -0.008197231 -0.003238162 0.009398657 14 1 -0.001023396 -0.002240784 0.004483845 15 1 0.004110606 0.002433614 0.000084743 16 1 0.008123995 0.003579024 -0.008794074 ------------------------------------------------------------------- Cartesian Forces: Max 0.036338303 RMS 0.009474439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015545412 RMS 0.006347818 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 3 4 5 Eigenvalues --- -0.19460 0.00661 0.01327 0.01785 0.01920 Eigenvalues --- 0.02140 0.03393 0.04468 0.05231 0.05494 Eigenvalues --- 0.05715 0.05887 0.06224 0.06998 0.07418 Eigenvalues --- 0.07663 0.07814 0.07912 0.08178 0.08271 Eigenvalues --- 0.08434 0.10044 0.12409 0.15079 0.15861 Eigenvalues --- 0.16229 0.17450 0.27216 0.34443 0.34448 Eigenvalues --- 0.34451 0.34454 0.34457 0.34459 0.34460 Eigenvalues --- 0.34464 0.34617 0.35705 0.38169 0.39999 Eigenvalues --- 0.40389 0.453811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16580 0.00771 0.00027 -0.13028 -0.01713 R6 R7 R8 R9 R10 1 0.62144 0.00557 0.00123 -0.12542 0.00300 R11 R12 R13 R14 R15 1 0.00420 0.12620 -0.02560 0.00291 0.00623 R16 A1 A2 A3 A4 1 -0.53000 -0.03489 -0.02864 -0.00853 0.01235 A5 A6 A7 A8 A9 1 0.00627 -0.01695 -0.11407 0.00396 0.02892 A10 A11 A12 A13 A14 1 0.05314 -0.02650 0.00614 -0.09369 -0.02852 A15 A16 A17 A18 A19 1 0.03562 0.01785 0.01268 0.00920 0.06025 A20 A21 A22 A23 A24 1 -0.02111 -0.03707 -0.02699 -0.02223 -0.00992 A25 A26 A27 A28 A29 1 0.13760 0.03781 -0.01288 0.10341 -0.01060 A30 D1 D2 D3 D4 1 0.05023 0.17511 0.16330 -0.00895 -0.02076 D5 D6 D7 D8 D9 1 0.07891 0.08700 -0.01209 0.09261 0.10070 D10 D11 D12 D13 D14 1 0.00160 0.03814 0.03582 0.04725 0.01699 D15 D16 D17 D18 D19 1 0.01467 0.02610 0.03267 0.03035 0.04178 D20 D21 D22 D23 D24 1 -0.06985 -0.08619 0.01799 0.00164 -0.08051 D25 D26 D27 D28 D29 1 -0.09685 0.00122 -0.16288 0.01868 -0.14542 D30 D31 D32 D33 D34 1 0.05044 0.03864 -0.00088 0.00230 -0.00249 D35 D36 D37 D38 D39 1 -0.00306 0.00012 -0.00467 -0.00146 0.00171 D40 D41 D42 1 -0.00308 -0.04366 -0.02620 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04802 0.16580 0.00438 -0.19460 2 R2 0.00280 0.00771 -0.00331 0.00661 3 R3 0.00183 0.00027 -0.03291 0.01327 4 R4 -0.05196 -0.13028 0.00015 0.01785 5 R5 -0.00111 -0.01713 0.00248 0.01920 6 R6 0.64070 0.62144 -0.01277 0.02140 7 R7 -0.00528 0.00557 -0.00393 0.03393 8 R8 -0.00415 0.00123 -0.00132 0.04468 9 R9 -0.05179 -0.12542 0.01662 0.05231 10 R10 -0.00414 0.00300 -0.00010 0.05494 11 R11 -0.00523 0.00420 0.00261 0.05715 12 R12 0.04172 0.12620 0.00694 0.05887 13 R13 -0.00092 -0.02560 -0.00104 0.06224 14 R14 0.00192 0.00291 0.00083 0.06998 15 R15 0.00278 0.00623 -0.00064 0.07418 16 R16 -0.51965 -0.53000 0.00076 0.07663 17 A1 -0.03194 -0.03489 0.00554 0.07814 18 A2 -0.01532 -0.02864 0.00275 0.07912 19 A3 -0.01695 -0.00853 0.00107 0.08178 20 A4 -0.06069 0.01235 -0.00354 0.08271 21 A5 0.02180 0.00627 0.00215 0.08434 22 A6 0.03804 -0.01695 0.00377 0.10044 23 A7 -0.10159 -0.11407 -0.00704 0.12409 24 A8 0.02126 0.00396 0.01087 0.15079 25 A9 0.01734 0.02892 0.00070 0.15861 26 A10 -0.01050 0.05314 0.00601 0.16229 27 A11 -0.02578 -0.02650 -0.00095 0.17450 28 A12 0.02225 0.00614 0.01899 0.27216 29 A13 -0.09883 -0.09369 -0.00440 0.34443 30 A14 -0.02620 -0.02852 -0.00226 0.34448 31 A15 -0.01219 0.03562 -0.00053 0.34451 32 A16 0.02087 0.01785 0.00136 0.34454 33 A17 0.01796 0.01268 -0.00029 0.34457 34 A18 0.02313 0.00920 -0.00269 0.34459 35 A19 -0.00068 0.06025 -0.00082 0.34460 36 A20 0.00895 -0.02111 -0.00557 0.34464 37 A21 -0.00874 -0.03707 -0.00106 0.34617 38 A22 -0.01434 -0.02699 -0.00863 0.35705 39 A23 -0.02092 -0.02223 0.00334 0.38169 40 A24 -0.01819 -0.00992 -0.00628 0.39999 41 A25 0.14607 0.13760 0.00174 0.40389 42 A26 0.02414 0.03781 -0.03288 0.45381 43 A27 -0.02529 -0.01288 0.000001000.00000 44 A28 0.10371 0.10341 0.000001000.00000 45 A29 -0.00911 -0.01060 0.000001000.00000 46 A30 0.03584 0.05023 0.000001000.00000 47 D1 0.14749 0.17511 0.000001000.00000 48 D2 0.15102 0.16330 0.000001000.00000 49 D3 -0.01883 -0.00895 0.000001000.00000 50 D4 -0.01529 -0.02076 0.000001000.00000 51 D5 0.08346 0.07891 0.000001000.00000 52 D6 0.15685 0.08700 0.000001000.00000 53 D7 -0.00057 -0.01209 0.000001000.00000 54 D8 0.07861 0.09261 0.000001000.00000 55 D9 0.15200 0.10070 0.000001000.00000 56 D10 -0.00542 0.00160 0.000001000.00000 57 D11 0.05090 0.03814 0.000001000.00000 58 D12 0.05082 0.03582 0.000001000.00000 59 D13 0.06115 0.04725 0.000001000.00000 60 D14 0.04458 0.01699 0.000001000.00000 61 D15 0.04450 0.01467 0.000001000.00000 62 D16 0.05483 0.02610 0.000001000.00000 63 D17 0.05474 0.03267 0.000001000.00000 64 D18 0.05465 0.03035 0.000001000.00000 65 D19 0.06499 0.04178 0.000001000.00000 66 D20 -0.08966 -0.06985 0.000001000.00000 67 D21 -0.08460 -0.08619 0.000001000.00000 68 D22 -0.00169 0.01799 0.000001000.00000 69 D23 0.00336 0.00164 0.000001000.00000 70 D24 -0.15760 -0.08051 0.000001000.00000 71 D25 -0.15254 -0.09685 0.000001000.00000 72 D26 0.00965 0.00122 0.000001000.00000 73 D27 -0.14081 -0.16288 0.000001000.00000 74 D28 0.00574 0.01868 0.000001000.00000 75 D29 -0.14472 -0.14542 0.000001000.00000 76 D30 0.03314 0.05044 0.000001000.00000 77 D31 0.03668 0.03864 0.000001000.00000 78 D32 0.00038 -0.00088 0.000001000.00000 79 D33 -0.00967 0.00230 0.000001000.00000 80 D34 -0.00046 -0.00249 0.000001000.00000 81 D35 -0.00477 -0.00306 0.000001000.00000 82 D36 -0.01482 0.00012 0.000001000.00000 83 D37 -0.00561 -0.00467 0.000001000.00000 84 D38 0.01363 -0.00146 0.000001000.00000 85 D39 0.00358 0.00171 0.000001000.00000 86 D40 0.01279 -0.00308 0.000001000.00000 87 D41 -0.03813 -0.04366 0.000001000.00000 88 D42 -0.04204 -0.02620 0.000001000.00000 RFO step: Lambda0=9.864139394D-05 Lambda=-3.52126942D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04336892 RMS(Int)= 0.00096040 Iteration 2 RMS(Cart)= 0.00124447 RMS(Int)= 0.00036586 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00036586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61480 -0.00860 0.00000 -0.00385 -0.00409 2.61071 R2 2.03479 -0.00316 0.00000 -0.00369 -0.00369 2.03111 R3 2.03714 -0.00357 0.00000 -0.00344 -0.00344 2.03371 R4 2.60380 -0.01354 0.00000 -0.01011 -0.01028 2.59352 R5 2.03612 -0.00457 0.00000 -0.00083 -0.00083 2.03529 R6 4.92149 0.00156 0.00000 -0.08867 -0.08864 4.83285 R7 2.03532 -0.00328 0.00000 -0.00398 -0.00398 2.03134 R8 2.03867 -0.00353 0.00000 -0.00320 -0.00320 2.03547 R9 2.60613 -0.01555 0.00000 -0.01395 -0.01376 2.59237 R10 2.03827 -0.00335 0.00000 -0.00375 -0.00375 2.03452 R11 2.03659 -0.00345 0.00000 -0.00393 -0.00393 2.03266 R12 2.60649 -0.01094 0.00000 -0.00233 -0.00209 2.60440 R13 2.04048 -0.00440 0.00000 -0.00115 -0.00115 2.03933 R14 2.03844 -0.00315 0.00000 -0.00373 -0.00373 2.03471 R15 2.03463 -0.00347 0.00000 -0.00380 -0.00380 2.03083 R16 4.79483 -0.00220 0.00000 -0.09859 -0.09863 4.69620 A1 2.11275 0.00033 0.00000 0.00125 0.00131 2.11406 A2 2.07460 -0.00051 0.00000 0.00245 0.00272 2.07733 A3 2.01182 0.00192 0.00000 0.00748 0.00687 2.01869 A4 2.09740 0.01088 0.00000 0.01090 0.01064 2.10804 A5 2.09042 -0.00606 0.00000 -0.01169 -0.01181 2.07861 A6 2.08629 -0.00579 0.00000 -0.00361 -0.00375 2.08253 A7 1.52286 0.00874 0.00000 0.04158 0.04141 1.56427 A8 2.12271 0.00127 0.00000 0.00493 0.00523 2.12795 A9 2.07101 -0.00218 0.00000 -0.00047 0.00010 2.07111 A10 1.81888 -0.00336 0.00000 -0.03308 -0.03322 1.78565 A11 1.76546 -0.01135 0.00000 -0.04500 -0.04523 1.72024 A12 2.00288 0.00326 0.00000 0.01092 0.00952 2.01239 A13 1.53736 0.00616 0.00000 0.02888 0.02930 1.56667 A14 1.75492 -0.01001 0.00000 -0.04394 -0.04415 1.71076 A15 1.82449 -0.00230 0.00000 -0.02615 -0.02657 1.79792 A16 2.10647 0.00058 0.00000 0.00441 0.00455 2.11102 A17 2.07787 -0.00073 0.00000 0.00440 0.00453 2.08239 A18 2.00816 0.00281 0.00000 0.00948 0.00834 2.01650 A19 2.19995 0.00598 0.00000 -0.01107 -0.01128 2.18868 A20 2.03560 -0.00271 0.00000 0.00580 0.00549 2.04109 A21 2.04088 -0.00395 0.00000 0.00075 0.00049 2.04137 A22 2.08930 -0.00002 0.00000 0.00133 0.00195 2.09125 A23 2.10968 -0.00201 0.00000 -0.00499 -0.00484 2.10484 A24 2.01099 0.00298 0.00000 0.01082 0.00994 2.02093 A25 1.60072 0.00604 0.00000 0.02523 0.02484 1.62555 A26 1.75234 0.00016 0.00000 -0.01293 -0.01280 1.73954 A27 1.74670 -0.01065 0.00000 -0.03962 -0.03961 1.70709 A28 1.51158 0.01030 0.00000 0.04811 0.04864 1.56023 A29 1.80890 -0.01088 0.00000 -0.04652 -0.04690 1.76200 A30 1.75585 -0.00233 0.00000 -0.02113 -0.02140 1.73446 D1 -2.88359 -0.01110 0.00000 -0.06449 -0.06462 -2.94821 D2 0.40303 -0.00299 0.00000 -0.02929 -0.02939 0.37364 D3 -0.19105 -0.00622 0.00000 -0.03438 -0.03434 -0.22538 D4 3.09557 0.00189 0.00000 0.00082 0.00089 3.09646 D5 -1.62227 0.01452 0.00000 0.06128 0.06152 -1.56075 D6 2.82797 0.01288 0.00000 0.07377 0.07394 2.90191 D7 0.14425 0.00622 0.00000 0.03267 0.03268 0.17693 D8 1.37463 0.00640 0.00000 0.02549 0.02555 1.40018 D9 -0.45831 0.00477 0.00000 0.03798 0.03797 -0.42034 D10 3.14116 -0.00189 0.00000 -0.00313 -0.00329 3.13787 D11 0.11383 -0.00312 0.00000 -0.01697 -0.01688 0.09695 D12 2.22360 -0.00204 0.00000 -0.00996 -0.01038 2.21322 D13 -1.97283 -0.00383 0.00000 -0.02676 -0.02638 -1.99921 D14 2.24246 0.00020 0.00000 -0.00405 -0.00451 2.23795 D15 -1.93095 0.00128 0.00000 0.00296 0.00199 -1.92896 D16 0.15580 -0.00051 0.00000 -0.01384 -0.01401 0.14179 D17 -1.95756 -0.00203 0.00000 -0.02235 -0.02166 -1.97922 D18 0.15221 -0.00095 0.00000 -0.01534 -0.01516 0.13706 D19 2.23896 -0.00274 0.00000 -0.03215 -0.03116 2.20781 D20 1.60563 -0.01350 0.00000 -0.07237 -0.07222 1.53341 D21 -1.40691 -0.00671 0.00000 -0.02953 -0.02941 -1.43632 D22 -0.15956 -0.00557 0.00000 -0.03879 -0.03872 -0.19828 D23 3.11108 0.00123 0.00000 0.00405 0.00409 3.11517 D24 -2.83473 -0.01274 0.00000 -0.08552 -0.08545 -2.92018 D25 0.43592 -0.00594 0.00000 -0.04268 -0.04264 0.39328 D26 0.15334 0.00580 0.00000 0.04159 0.04161 0.19495 D27 2.87412 0.00913 0.00000 0.06377 0.06369 2.93781 D28 -3.11766 -0.00092 0.00000 -0.00103 -0.00088 -3.11853 D29 -0.39687 0.00240 0.00000 0.02114 0.02121 -0.37567 D30 1.59789 -0.01512 0.00000 -0.06524 -0.06536 1.53253 D31 -1.39867 -0.00701 0.00000 -0.03004 -0.03014 -1.42881 D32 0.01126 0.00196 0.00000 0.00662 0.00651 0.01777 D33 -2.07907 0.00022 0.00000 -0.00329 -0.00275 -2.08182 D34 2.11947 0.00170 0.00000 0.00943 0.00917 2.12863 D35 -2.11832 0.00018 0.00000 0.00134 0.00137 -2.11695 D36 2.07453 -0.00157 0.00000 -0.00857 -0.00788 2.06665 D37 -0.01012 -0.00009 0.00000 0.00415 0.00403 -0.00608 D38 2.10089 0.00133 0.00000 0.00934 0.00889 2.10978 D39 0.01056 -0.00041 0.00000 -0.00058 -0.00036 0.01020 D40 -2.07409 0.00107 0.00000 0.01215 0.01155 -2.06254 D41 -1.65798 0.01246 0.00000 0.06761 0.06749 -1.59049 D42 1.35421 0.00573 0.00000 0.02498 0.02500 1.37921 Item Value Threshold Converged? Maximum Force 0.015545 0.000450 NO RMS Force 0.006348 0.000300 NO Maximum Displacement 0.108502 0.001800 NO RMS Displacement 0.043406 0.001200 NO Predicted change in Energy=-1.264036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796640 2.741610 0.147766 2 6 0 1.380618 1.490295 0.190254 3 6 0 0.994335 0.504894 -0.683439 4 6 0 -0.799932 -0.242242 0.978746 5 6 0 -0.492062 0.825966 1.782512 6 6 0 -1.043760 2.085003 1.683223 7 1 0 1.208161 3.565886 0.701346 8 1 0 2.020884 1.239020 1.019059 9 1 0 0.353717 0.713086 2.443208 10 1 0 -1.902449 2.245186 1.053676 11 1 0 -0.891405 2.811819 2.460037 12 1 0 0.191027 3.006581 -0.701475 13 1 0 1.569954 -0.392875 -0.818243 14 1 0 0.351092 0.767262 -1.506604 15 1 0 -1.645096 -0.208581 0.312653 16 1 0 -0.472226 -1.226611 1.262683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381530 0.000000 3 C 2.394344 1.372432 0.000000 4 C 3.484673 2.894513 2.557434 0.000000 5 C 2.828929 2.546281 2.897133 1.371821 0.000000 6 C 2.485123 2.908650 3.500238 2.443729 1.378189 7 H 1.074816 2.144536 3.366455 4.314073 3.401005 8 H 2.125018 1.077031 2.119255 3.186340 2.658640 9 H 3.095181 2.595069 3.198384 2.094805 1.079168 10 H 2.890016 3.477627 3.799677 2.721848 2.129455 11 H 2.863743 3.472813 4.331208 3.395568 2.135914 12 H 1.076191 2.123542 2.627559 3.789458 3.375187 13 H 3.369894 2.144584 1.074941 2.977956 3.535733 14 H 2.614097 2.112351 1.077125 2.919061 3.395974 15 H 3.833130 3.472190 2.909956 1.076622 2.135476 16 H 4.312754 3.459005 2.989365 1.075637 2.117472 6 7 8 9 10 6 C 0.000000 7 H 2.868492 0.000000 8 H 3.247898 2.485108 0.000000 9 H 2.100637 3.450018 2.254829 0.000000 10 H 1.076724 3.397687 4.050445 3.060786 0.000000 11 H 1.074669 2.840737 3.609922 2.440346 1.822398 12 H 2.839153 1.820794 3.071300 3.895590 2.836004 13 H 4.385056 4.255799 2.498419 3.652321 4.745633 14 H 3.722506 3.666320 3.064267 3.950185 3.717223 15 H 2.738722 4.747500 4.004243 3.063330 2.576105 16 H 3.386783 5.109484 3.514866 2.416247 3.760665 11 12 13 14 15 11 H 0.000000 12 H 3.347350 0.000000 13 H 5.203410 3.670337 0.000000 14 H 4.632306 2.385038 1.818071 0.000000 15 H 3.781815 3.838889 3.413127 2.871712 0.000000 16 H 4.233000 4.713570 3.032469 3.510318 1.820595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.195743 1.234383 -0.171404 2 6 0 1.282248 0.015167 0.472535 3 6 0 1.314701 -1.155954 -0.242302 4 6 0 -1.239314 -1.258263 -0.158581 5 6 0 -1.263516 -0.023594 0.438830 6 6 0 -1.288298 1.184080 -0.224733 7 1 0 1.346241 2.155846 0.361030 8 1 0 1.155705 -0.022710 1.541435 9 1 0 -1.098629 0.007164 1.504883 10 1 0 -1.470728 1.208458 -1.285609 11 1 0 -1.493328 2.095764 0.306029 12 1 0 1.363970 1.276976 -1.233511 13 1 0 1.596407 -2.089883 0.209268 14 1 0 1.438230 -1.105641 -1.311137 15 1 0 -1.420005 -1.366164 -1.214432 16 1 0 -1.427243 -2.134725 0.435970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4727578 3.3015967 2.2064192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4373998285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.568307190 A.U. after 13 cycles Convg = 0.2759D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007653971 -0.004682575 0.013539402 2 6 0.007210296 0.007847337 -0.027889727 3 6 0.002054765 0.001178086 0.008707969 4 6 0.004670424 0.007165433 0.001825529 5 6 -0.023067557 -0.009733723 0.012227968 6 6 0.014533693 0.000600671 -0.011507980 7 1 -0.004069491 -0.002902146 0.003661051 8 1 0.004625871 0.002719059 -0.006811612 9 1 -0.007742909 -0.001938651 0.004322416 10 1 0.002693466 0.000297235 -0.000297492 11 1 0.004515323 0.000430351 -0.004057006 12 1 -0.000258092 -0.000503490 0.002757111 13 1 -0.005929565 -0.002558701 0.007761649 14 1 -0.000687696 -0.002166484 0.002751634 15 1 0.002658568 0.001924337 0.000119987 16 1 0.006446876 0.002323261 -0.007110899 ------------------------------------------------------------------- Cartesian Forces: Max 0.027889727 RMS 0.007779402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012039949 RMS 0.004837426 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 4 5 6 Eigenvalues --- -0.19461 0.00659 0.01131 0.01775 0.01928 Eigenvalues --- 0.02111 0.03432 0.04620 0.05448 0.05541 Eigenvalues --- 0.05749 0.06019 0.06352 0.06955 0.07469 Eigenvalues --- 0.07704 0.07822 0.07843 0.08028 0.08375 Eigenvalues --- 0.08593 0.09808 0.12706 0.15019 0.15767 Eigenvalues --- 0.16185 0.17698 0.27177 0.34445 0.34449 Eigenvalues --- 0.34451 0.34454 0.34457 0.34459 0.34461 Eigenvalues --- 0.34469 0.34618 0.35691 0.38153 0.39993 Eigenvalues --- 0.40424 0.454671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16612 0.00746 0.00011 -0.13071 -0.01691 R6 R7 R8 R9 R10 1 0.60919 0.00528 0.00110 -0.12592 0.00275 R11 R12 R13 R14 R15 1 0.00396 0.12674 -0.02549 0.00266 0.00602 R16 A1 A2 A3 A4 1 -0.54755 -0.03380 -0.02537 -0.00635 0.01342 A5 A6 A7 A8 A9 1 0.00512 -0.01724 -0.10870 0.00315 0.02718 A10 A11 A12 A13 A14 1 0.04875 -0.03161 0.00704 -0.08945 -0.03387 A15 A16 A17 A18 A19 1 0.03199 0.01664 0.01189 0.00937 0.05872 A20 A21 A22 A23 A24 1 -0.02004 -0.03673 -0.02495 -0.02240 -0.00774 A25 A26 A27 A28 A29 1 0.13867 0.03724 -0.01804 0.10714 -0.01600 A30 D1 D2 D3 D4 1 0.04911 0.16530 0.15883 -0.01477 -0.02124 D5 D6 D7 D8 D9 1 0.08620 0.09751 -0.00775 0.09497 0.10628 D10 D11 D12 D13 D14 1 0.00102 0.03503 0.03464 0.04228 0.01701 D15 D16 D17 D18 D19 1 0.01661 0.02425 0.02817 0.02778 0.03542 D20 D21 D22 D23 D24 1 -0.08014 -0.08969 0.01222 0.00266 -0.09329 D25 D26 D27 D28 D29 1 -0.10285 0.00766 -0.15283 0.01870 -0.14180 D30 D31 D32 D33 D34 1 0.04006 0.03359 -0.00040 0.00339 0.00102 D35 D36 D37 D38 D39 1 -0.00481 -0.00102 -0.00339 -0.00253 0.00126 D40 D41 D42 1 -0.00111 -0.03356 -0.02252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04819 0.16612 0.00702 -0.19461 2 R2 0.00273 0.00746 -0.00175 0.00659 3 R3 0.00177 0.00011 -0.02987 0.01131 4 R4 -0.05213 -0.13071 -0.00124 0.01775 5 R5 -0.00107 -0.01691 0.00248 0.01928 6 R6 0.63759 0.60919 -0.00812 0.02111 7 R7 -0.00535 0.00528 -0.00211 0.03432 8 R8 -0.00420 0.00110 -0.00121 0.04620 9 R9 -0.05163 -0.12592 0.01133 0.05448 10 R10 -0.00421 0.00275 -0.00654 0.05541 11 R11 -0.00531 0.00396 0.00548 0.05749 12 R12 0.04115 0.12674 0.00510 0.06019 13 R13 -0.00091 -0.02549 -0.00127 0.06352 14 R14 0.00184 0.00266 0.00228 0.06955 15 R15 0.00270 0.00602 -0.00032 0.07469 16 R16 -0.52381 -0.54755 -0.00076 0.07704 17 A1 -0.03169 -0.03380 0.00325 0.07822 18 A2 -0.01216 -0.02537 0.00097 0.07843 19 A3 -0.01578 -0.00635 0.00120 0.08028 20 A4 -0.06044 0.01342 -0.00249 0.08375 21 A5 0.02182 0.00512 0.00223 0.08593 22 A6 0.03735 -0.01724 0.00336 0.09808 23 A7 -0.09915 -0.10870 -0.00508 0.12706 24 A8 0.02014 0.00315 0.00734 0.15019 25 A9 0.01498 0.02718 0.00051 0.15767 26 A10 -0.01220 0.04875 0.00458 0.16185 27 A11 -0.02671 -0.03161 -0.00034 0.17698 28 A12 0.02066 0.00704 0.01322 0.27177 29 A13 -0.09611 -0.08945 -0.00147 0.34445 30 A14 -0.02771 -0.03387 -0.00133 0.34449 31 A15 -0.01328 0.03199 -0.00039 0.34451 32 A16 0.01867 0.01664 0.00071 0.34454 33 A17 0.01593 0.01189 0.00025 0.34457 34 A18 0.02143 0.00937 -0.00119 0.34459 35 A19 -0.00081 0.05872 -0.00012 0.34461 36 A20 0.00869 -0.02004 -0.00428 0.34469 37 A21 -0.00867 -0.03673 -0.00067 0.34618 38 A22 -0.01261 -0.02495 -0.00634 0.35691 39 A23 -0.02147 -0.02240 0.00200 0.38153 40 A24 -0.01669 -0.00774 -0.00326 0.39993 41 A25 0.14765 0.13867 0.00099 0.40424 42 A26 0.02336 0.03724 -0.02023 0.45467 43 A27 -0.02744 -0.01804 0.000001000.00000 44 A28 0.10553 0.10714 0.000001000.00000 45 A29 -0.01065 -0.01600 0.000001000.00000 46 A30 0.03517 0.04911 0.000001000.00000 47 D1 0.14589 0.16530 0.000001000.00000 48 D2 0.15000 0.15883 0.000001000.00000 49 D3 -0.02028 -0.01477 0.000001000.00000 50 D4 -0.01617 -0.02124 0.000001000.00000 51 D5 0.08391 0.08620 0.000001000.00000 52 D6 0.15892 0.09751 0.000001000.00000 53 D7 -0.00020 -0.00775 0.000001000.00000 54 D8 0.07817 0.09497 0.000001000.00000 55 D9 0.15319 0.10628 0.000001000.00000 56 D10 -0.00593 0.00102 0.000001000.00000 57 D11 0.04964 0.03503 0.000001000.00000 58 D12 0.05072 0.03464 0.000001000.00000 59 D13 0.06032 0.04228 0.000001000.00000 60 D14 0.04353 0.01701 0.000001000.00000 61 D15 0.04461 0.01661 0.000001000.00000 62 D16 0.05421 0.02425 0.000001000.00000 63 D17 0.05318 0.02817 0.000001000.00000 64 D18 0.05426 0.02778 0.000001000.00000 65 D19 0.06386 0.03542 0.000001000.00000 66 D20 -0.09164 -0.08014 0.000001000.00000 67 D21 -0.08528 -0.08969 0.000001000.00000 68 D22 -0.00263 0.01222 0.000001000.00000 69 D23 0.00373 0.00266 0.000001000.00000 70 D24 -0.16040 -0.09329 0.000001000.00000 71 D25 -0.15404 -0.10285 0.000001000.00000 72 D26 0.01098 0.00766 0.000001000.00000 73 D27 -0.13906 -0.15283 0.000001000.00000 74 D28 0.00615 0.01870 0.000001000.00000 75 D29 -0.14388 -0.14180 0.000001000.00000 76 D30 0.03098 0.04006 0.000001000.00000 77 D31 0.03510 0.03359 0.000001000.00000 78 D32 0.00041 -0.00040 0.000001000.00000 79 D33 -0.00862 0.00339 0.000001000.00000 80 D34 0.00127 0.00102 0.000001000.00000 81 D35 -0.00590 -0.00481 0.000001000.00000 82 D36 -0.01493 -0.00102 0.000001000.00000 83 D37 -0.00504 -0.00339 0.000001000.00000 84 D38 0.01212 -0.00253 0.000001000.00000 85 D39 0.00309 0.00126 0.000001000.00000 86 D40 0.01298 -0.00111 0.000001000.00000 87 D41 -0.03691 -0.03356 0.000001000.00000 88 D42 -0.04174 -0.02252 0.000001000.00000 RFO step: Lambda0=2.529922380D-04 Lambda=-2.90351693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.04332940 RMS(Int)= 0.00090628 Iteration 2 RMS(Cart)= 0.00125875 RMS(Int)= 0.00028598 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00028598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 -0.00397 0.00000 -0.00176 -0.00198 2.60874 R2 2.03111 -0.00190 0.00000 -0.00220 -0.00220 2.02891 R3 2.03371 -0.00215 0.00000 -0.00170 -0.00170 2.03201 R4 2.59352 -0.00847 0.00000 -0.00295 -0.00308 2.59044 R5 2.03529 -0.00313 0.00000 -0.00020 -0.00020 2.03509 R6 4.83285 -0.00047 0.00000 -0.11705 -0.11704 4.71581 R7 2.03134 -0.00201 0.00000 -0.00249 -0.00249 2.02886 R8 2.03547 -0.00222 0.00000 -0.00188 -0.00188 2.03360 R9 2.59237 -0.00886 0.00000 -0.00215 -0.00200 2.59036 R10 2.03452 -0.00210 0.00000 -0.00240 -0.00240 2.03212 R11 2.03266 -0.00204 0.00000 -0.00210 -0.00210 2.03056 R12 2.60440 -0.00553 0.00000 0.00072 0.00093 2.60533 R13 2.03933 -0.00322 0.00000 -0.00109 -0.00109 2.03824 R14 2.03471 -0.00193 0.00000 -0.00227 -0.00227 2.03245 R15 2.03083 -0.00200 0.00000 -0.00184 -0.00184 2.02899 R16 4.69620 -0.00607 0.00000 -0.10228 -0.10229 4.59391 A1 2.11406 0.00007 0.00000 0.00017 0.00017 2.11423 A2 2.07733 -0.00030 0.00000 0.00220 0.00249 2.07982 A3 2.01869 0.00120 0.00000 0.00398 0.00361 2.02231 A4 2.10804 0.00729 0.00000 0.00643 0.00629 2.11433 A5 2.07861 -0.00400 0.00000 -0.00774 -0.00790 2.07071 A6 2.08253 -0.00421 0.00000 -0.00369 -0.00385 2.07868 A7 1.56427 0.00651 0.00000 0.04239 0.04221 1.60648 A8 2.12795 0.00080 0.00000 0.00184 0.00200 2.12995 A9 2.07111 -0.00106 0.00000 0.00060 0.00122 2.07233 A10 1.78565 -0.00224 0.00000 -0.02437 -0.02442 1.76123 A11 1.72024 -0.00914 0.00000 -0.04338 -0.04354 1.67669 A12 2.01239 0.00202 0.00000 0.00694 0.00594 2.01833 A13 1.56667 0.00483 0.00000 0.03443 0.03471 1.60138 A14 1.71076 -0.00819 0.00000 -0.04311 -0.04324 1.66752 A15 1.79792 -0.00162 0.00000 -0.01897 -0.01936 1.77855 A16 2.11102 0.00039 0.00000 0.00065 0.00091 2.11193 A17 2.08239 -0.00023 0.00000 0.00461 0.00478 2.08717 A18 2.01650 0.00178 0.00000 0.00554 0.00473 2.02123 A19 2.18868 0.00408 0.00000 -0.01050 -0.01077 2.17791 A20 2.04109 -0.00208 0.00000 0.00360 0.00337 2.04446 A21 2.04137 -0.00275 0.00000 0.00113 0.00093 2.04230 A22 2.09125 0.00017 0.00000 0.00082 0.00134 2.09259 A23 2.10484 -0.00130 0.00000 -0.00146 -0.00146 2.10338 A24 2.02093 0.00169 0.00000 0.00553 0.00492 2.02585 A25 1.62555 0.00529 0.00000 0.02597 0.02564 1.65119 A26 1.73954 0.00026 0.00000 -0.00723 -0.00714 1.73240 A27 1.70709 -0.00829 0.00000 -0.03590 -0.03586 1.67123 A28 1.56023 0.00809 0.00000 0.04409 0.04454 1.60476 A29 1.76200 -0.00880 0.00000 -0.04525 -0.04553 1.71647 A30 1.73446 -0.00111 0.00000 -0.01293 -0.01321 1.72125 D1 -2.94821 -0.00829 0.00000 -0.05783 -0.05793 -3.00614 D2 0.37364 -0.00193 0.00000 -0.02551 -0.02556 0.34808 D3 -0.22538 -0.00538 0.00000 -0.03957 -0.03956 -0.26494 D4 3.09646 0.00098 0.00000 -0.00725 -0.00719 3.08927 D5 -1.56075 0.01204 0.00000 0.06159 0.06179 -1.49897 D6 2.90191 0.01041 0.00000 0.06308 0.06320 2.96511 D7 0.17693 0.00511 0.00000 0.03552 0.03556 0.21249 D8 1.40018 0.00569 0.00000 0.02879 0.02887 1.42905 D9 -0.42034 0.00406 0.00000 0.03028 0.03028 -0.39006 D10 3.13787 -0.00124 0.00000 0.00272 0.00264 3.14051 D11 0.09695 -0.00213 0.00000 -0.01346 -0.01332 0.08363 D12 2.21322 -0.00161 0.00000 -0.01069 -0.01108 2.20214 D13 -1.99921 -0.00296 0.00000 -0.02489 -0.02462 -2.02382 D14 2.23795 0.00006 0.00000 -0.00397 -0.00419 2.23375 D15 -1.92896 0.00058 0.00000 -0.00120 -0.00196 -1.93092 D16 0.14179 -0.00077 0.00000 -0.01540 -0.01549 0.12630 D17 -1.97922 -0.00145 0.00000 -0.01792 -0.01726 -1.99648 D18 0.13706 -0.00093 0.00000 -0.01515 -0.01503 0.12203 D19 2.20781 -0.00228 0.00000 -0.02935 -0.02856 2.17925 D20 1.53341 -0.01140 0.00000 -0.07200 -0.07187 1.46154 D21 -1.43632 -0.00574 0.00000 -0.03142 -0.03135 -1.46767 D22 -0.19828 -0.00479 0.00000 -0.04253 -0.04247 -0.24075 D23 3.11517 0.00087 0.00000 -0.00195 -0.00195 3.11322 D24 -2.92018 -0.01050 0.00000 -0.07330 -0.07316 -2.99334 D25 0.39328 -0.00484 0.00000 -0.03272 -0.03265 0.36063 D26 0.19495 0.00514 0.00000 0.04527 0.04529 0.24024 D27 2.93781 0.00716 0.00000 0.06060 0.06049 2.99830 D28 -3.11853 -0.00046 0.00000 0.00490 0.00504 -3.11349 D29 -0.37567 0.00156 0.00000 0.02023 0.02023 -0.35544 D30 1.53253 -0.01196 0.00000 -0.06575 -0.06582 1.46670 D31 -1.42881 -0.00560 0.00000 -0.03343 -0.03346 -1.46227 D32 0.01777 0.00136 0.00000 0.00447 0.00431 0.02208 D33 -2.08182 0.00031 0.00000 -0.00142 -0.00098 -2.08280 D34 2.12863 0.00145 0.00000 0.01007 0.00994 2.13857 D35 -2.11695 -0.00001 0.00000 -0.00060 -0.00070 -2.11765 D36 2.06665 -0.00106 0.00000 -0.00649 -0.00599 2.06066 D37 -0.00608 0.00008 0.00000 0.00500 0.00492 -0.00116 D38 2.10978 0.00088 0.00000 0.00653 0.00611 2.11590 D39 0.01020 -0.00017 0.00000 0.00064 0.00082 0.01102 D40 -2.06254 0.00097 0.00000 0.01213 0.01174 -2.05080 D41 -1.59049 0.01059 0.00000 0.07182 0.07175 -1.51874 D42 1.37921 0.00499 0.00000 0.03145 0.03149 1.41071 Item Value Threshold Converged? Maximum Force 0.012040 0.000450 NO RMS Force 0.004837 0.000300 NO Maximum Displacement 0.107187 0.001800 NO RMS Displacement 0.043363 0.001200 NO Predicted change in Energy=-1.015259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778869 2.740128 0.162032 2 6 0 1.390683 1.502694 0.175264 3 6 0 0.972912 0.496360 -0.656512 4 6 0 -0.781077 -0.234017 0.961381 5 6 0 -0.503272 0.813878 1.800266 6 6 0 -1.016089 2.086531 1.665579 7 1 0 1.180791 3.564157 0.720745 8 1 0 2.067450 1.270008 0.980007 9 1 0 0.311030 0.684864 2.495697 10 1 0 -1.845728 2.262986 1.004280 11 1 0 -0.859288 2.821474 2.432450 12 1 0 0.139544 2.999806 -0.662639 13 1 0 1.531146 -0.413000 -0.775291 14 1 0 0.295854 0.735251 -1.458127 15 1 0 -1.595897 -0.182340 0.261536 16 1 0 -0.447427 -1.222479 1.218732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380483 0.000000 3 C 2.396281 1.370800 0.000000 4 C 3.452235 2.889755 2.495497 0.000000 5 C 2.835160 2.588853 2.883694 1.370762 0.000000 6 C 2.430991 2.890407 3.446284 2.436404 1.378683 7 H 1.073651 2.142717 3.369189 4.281700 3.400804 8 H 2.119146 1.076925 2.115358 3.221264 2.736693 9 H 3.144674 2.686802 3.226460 2.095511 1.078590 10 H 2.797419 3.426319 3.718054 2.714837 2.129717 11 H 2.800888 3.449121 4.278411 3.392077 2.134677 12 H 1.075291 2.123387 2.638518 3.733978 3.355204 13 H 3.374420 2.143168 1.073624 2.897316 3.503937 14 H 2.622546 2.110826 1.076133 2.820156 3.355876 15 H 3.766993 3.430225 2.811090 1.075353 2.134004 16 H 4.280499 3.448773 2.913470 1.074528 2.118502 6 7 8 9 10 6 C 0.000000 7 H 2.811116 0.000000 8 H 3.262657 2.473156 0.000000 9 H 2.101193 3.492459 2.392639 0.000000 10 H 1.075525 3.306548 4.037271 3.060457 0.000000 11 H 1.073694 2.764676 3.616965 2.436955 1.823360 12 H 2.755025 1.821110 3.067133 3.919624 2.694964 13 H 4.323645 4.263643 2.490222 3.659693 4.661658 14 H 3.647559 3.678764 3.060885 3.954174 3.603303 15 H 2.730437 4.685842 4.005699 3.062661 2.567821 16 H 3.387122 5.080450 3.548815 2.417407 3.761608 11 12 13 14 15 11 H 0.000000 12 H 3.257153 0.000000 13 H 5.144473 3.687341 0.000000 14 H 4.563252 2.405294 1.819531 0.000000 15 H 3.778672 3.740576 3.302516 2.716235 0.000000 16 H 4.242204 4.659590 2.923377 3.398639 1.821290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.200915 1.211716 -0.172776 2 6 0 1.301786 -0.007108 0.467558 3 6 0 1.254339 -1.183158 -0.235113 4 6 0 -1.239654 -1.229889 -0.162182 5 6 0 -1.286939 -0.000697 0.442664 6 6 0 -1.229568 1.205757 -0.222126 7 1 0 1.360698 2.131931 0.356752 8 1 0 1.219460 -0.034670 1.540978 9 1 0 -1.172297 0.024792 1.514841 10 1 0 -1.364146 1.237035 -1.288739 11 1 0 -1.403443 2.126195 0.302642 12 1 0 1.330301 1.255594 -1.239352 13 1 0 1.488646 -2.127553 0.218636 14 1 0 1.336148 -1.148725 -1.307579 15 1 0 -1.372762 -1.329969 -1.224562 16 1 0 -1.427880 -2.114364 0.418236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4735459 3.3722111 2.2379136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2939106531 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.578411700 A.U. after 13 cycles Convg = 0.3558D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009902479 -0.005076335 0.013858987 2 6 0.005956421 0.006202401 -0.022451978 3 6 -0.000408142 0.000027512 0.008354322 4 6 0.006702602 0.006208808 0.000323352 5 6 -0.020022610 -0.007246180 0.008659262 6 6 0.016019519 0.001601139 -0.010992601 7 1 -0.002560300 -0.001971741 0.002639940 8 1 0.003966136 0.002043327 -0.005842926 9 1 -0.006528040 -0.001759754 0.003577893 10 1 0.001471017 0.000207327 0.000128740 11 1 0.002846442 0.000330292 -0.002665611 12 1 0.000240455 0.000031605 0.001665117 13 1 -0.003990878 -0.001859655 0.006174855 14 1 -0.000129781 -0.001907228 0.001540907 15 1 0.001475791 0.001472929 0.000393718 16 1 0.004863847 0.001695553 -0.005363977 ------------------------------------------------------------------- Cartesian Forces: Max 0.022451978 RMS 0.006815414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010159367 RMS 0.003875483 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 5 6 7 Eigenvalues --- -0.19386 0.00656 0.01108 0.01753 0.01924 Eigenvalues --- 0.02098 0.03499 0.04774 0.05486 0.05671 Eigenvalues --- 0.05794 0.06116 0.06446 0.06855 0.07437 Eigenvalues --- 0.07740 0.07831 0.07842 0.07931 0.08525 Eigenvalues --- 0.08764 0.09550 0.13063 0.14994 0.15658 Eigenvalues --- 0.16155 0.17962 0.27200 0.34446 0.34449 Eigenvalues --- 0.34451 0.34454 0.34457 0.34459 0.34461 Eigenvalues --- 0.34471 0.34618 0.35691 0.38122 0.39965 Eigenvalues --- 0.40438 0.454491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16634 0.00730 0.00006 -0.13049 -0.01668 R6 R7 R8 R9 R10 1 0.59707 0.00510 0.00104 -0.12546 0.00259 R11 R12 R13 R14 R15 1 0.00387 0.12718 -0.02538 0.00250 0.00593 R16 A1 A2 A3 A4 1 -0.56289 -0.03358 -0.02295 -0.00506 0.01406 A5 A6 A7 A8 A9 1 0.00432 -0.01756 -0.10407 0.00270 0.02583 A10 A11 A12 A13 A14 1 0.04543 -0.03552 0.00751 -0.08577 -0.03820 A15 A16 A17 A18 A19 1 0.02968 0.01553 0.01162 0.00919 0.05732 A20 A21 A22 A23 A24 1 -0.01923 -0.03647 -0.02322 -0.02266 -0.00633 A25 A26 A27 A28 A29 1 0.13897 0.03757 -0.02170 0.10914 -0.02007 A30 D1 D2 D3 D4 1 0.04882 0.15749 0.15521 -0.01996 -0.02224 D5 D6 D7 D8 D9 1 0.09186 0.10514 -0.00407 0.09678 0.11006 D10 D11 D12 D13 D14 1 0.00086 0.03269 0.03339 0.03849 0.01674 D15 D16 D17 D18 D19 1 0.01743 0.02254 0.02489 0.02559 0.03070 D20 D21 D22 D23 D24 1 -0.08835 -0.09237 0.00704 0.00302 -0.10274 D25 D26 D27 D28 D29 1 -0.10676 0.01323 -0.14470 0.01913 -0.13881 D30 D31 D32 D33 D34 1 0.03134 0.02906 -0.00032 0.00508 0.00461 D35 D36 D37 D38 D39 1 -0.00720 -0.00181 -0.00227 -0.00430 0.00109 D40 D41 D42 1 0.00063 -0.02468 -0.01878 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04834 0.16634 0.00766 -0.19386 2 R2 0.00263 0.00730 -0.00072 0.00656 3 R3 0.00169 0.00006 -0.02609 0.01108 4 R4 -0.05210 -0.13049 -0.00183 0.01753 5 R5 -0.00109 -0.01668 0.00181 0.01924 6 R6 0.63374 0.59707 -0.00535 0.02098 7 R7 -0.00547 0.00510 -0.00091 0.03499 8 R8 -0.00429 0.00104 -0.00101 0.04774 9 R9 -0.05147 -0.12546 0.00226 0.05486 10 R10 -0.00432 0.00259 -0.00411 0.05671 11 R11 -0.00540 0.00387 0.01056 0.05794 12 R12 0.04042 0.12718 0.00404 0.06116 13 R13 -0.00096 -0.02538 -0.00129 0.06446 14 R14 0.00174 0.00250 0.00271 0.06855 15 R15 0.00262 0.00593 0.00007 0.07437 16 R16 -0.52854 -0.56289 -0.00110 0.07740 17 A1 -0.03228 -0.03358 0.00083 0.07831 18 A2 -0.00959 -0.02295 0.00078 0.07842 19 A3 -0.01498 -0.00506 0.00084 0.07931 20 A4 -0.05970 0.01406 0.00177 0.08525 21 A5 0.02164 0.00432 0.00200 0.08764 22 A6 0.03627 -0.01756 0.00280 0.09550 23 A7 -0.09605 -0.10407 -0.00373 0.13063 24 A8 0.01987 0.00270 0.00485 0.14994 25 A9 0.01314 0.02583 0.00034 0.15658 26 A10 -0.01428 0.04543 0.00369 0.16155 27 A11 -0.02803 -0.03552 0.00017 0.17962 28 A12 0.01939 0.00751 0.00888 0.27200 29 A13 -0.09319 -0.08577 0.00051 0.34446 30 A14 -0.02975 -0.03820 -0.00073 0.34449 31 A15 -0.01431 0.02968 -0.00028 0.34451 32 A16 0.01711 0.01553 0.00048 0.34454 33 A17 0.01502 0.01162 0.00017 0.34457 34 A18 0.02008 0.00919 -0.00052 0.34459 35 A19 -0.00081 0.05732 -0.00006 0.34461 36 A20 0.00823 -0.01923 -0.00286 0.34471 37 A21 -0.00867 -0.03647 -0.00045 0.34618 38 A22 -0.01087 -0.02322 -0.00439 0.35691 39 A23 -0.02244 -0.02266 0.00183 0.38122 40 A24 -0.01549 -0.00633 -0.00224 0.39965 41 A25 0.14970 0.13897 0.00085 0.40438 42 A26 0.02277 0.03757 -0.01411 0.45449 43 A27 -0.02986 -0.02170 0.000001000.00000 44 A28 0.10739 0.10914 0.000001000.00000 45 A29 -0.01259 -0.02007 0.000001000.00000 46 A30 0.03456 0.04882 0.000001000.00000 47 D1 0.14377 0.15749 0.000001000.00000 48 D2 0.14876 0.15521 0.000001000.00000 49 D3 -0.02231 -0.01996 0.000001000.00000 50 D4 -0.01732 -0.02224 0.000001000.00000 51 D5 0.08501 0.09186 0.000001000.00000 52 D6 0.16108 0.10514 0.000001000.00000 53 D7 0.00071 -0.00407 0.000001000.00000 54 D8 0.07819 0.09678 0.000001000.00000 55 D9 0.15426 0.11006 0.000001000.00000 56 D10 -0.00611 0.00086 0.000001000.00000 57 D11 0.04848 0.03269 0.000001000.00000 58 D12 0.05059 0.03339 0.000001000.00000 59 D13 0.05980 0.03849 0.000001000.00000 60 D14 0.04222 0.01674 0.000001000.00000 61 D15 0.04433 0.01743 0.000001000.00000 62 D16 0.05354 0.02254 0.000001000.00000 63 D17 0.05161 0.02489 0.000001000.00000 64 D18 0.05373 0.02559 0.000001000.00000 65 D19 0.06294 0.03070 0.000001000.00000 66 D20 -0.09413 -0.08835 0.000001000.00000 67 D21 -0.08612 -0.09237 0.000001000.00000 68 D22 -0.00429 0.00704 0.000001000.00000 69 D23 0.00372 0.00302 0.000001000.00000 70 D24 -0.16354 -0.10274 0.000001000.00000 71 D25 -0.15553 -0.10676 0.000001000.00000 72 D26 0.01290 0.01323 0.000001000.00000 73 D27 -0.13675 -0.14470 0.000001000.00000 74 D28 0.00676 0.01913 0.000001000.00000 75 D29 -0.14289 -0.13881 0.000001000.00000 76 D30 0.02806 0.03134 0.000001000.00000 77 D31 0.03304 0.02906 0.000001000.00000 78 D32 0.00045 -0.00032 0.000001000.00000 79 D33 -0.00735 0.00508 0.000001000.00000 80 D34 0.00338 0.00461 0.000001000.00000 81 D35 -0.00745 -0.00720 0.000001000.00000 82 D36 -0.01525 -0.00181 0.000001000.00000 83 D37 -0.00451 -0.00227 0.000001000.00000 84 D38 0.01056 -0.00430 0.000001000.00000 85 D39 0.00276 0.00109 0.000001000.00000 86 D40 0.01349 0.00063 0.000001000.00000 87 D41 -0.03444 -0.02468 0.000001000.00000 88 D42 -0.04059 -0.01878 0.000001000.00000 RFO step: Lambda0=3.019527675D-04 Lambda=-2.36376412D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.04226532 RMS(Int)= 0.00086480 Iteration 2 RMS(Cart)= 0.00125845 RMS(Int)= 0.00021630 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00021629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60874 -0.00216 0.00000 -0.00278 -0.00298 2.60576 R2 2.02891 -0.00110 0.00000 -0.00119 -0.00119 2.02771 R3 2.03201 -0.00141 0.00000 -0.00110 -0.00110 2.03090 R4 2.59044 -0.00601 0.00000 -0.00025 -0.00038 2.59006 R5 2.03509 -0.00232 0.00000 -0.00029 -0.00029 2.03481 R6 4.71581 -0.00191 0.00000 -0.13622 -0.13624 4.57957 R7 2.02886 -0.00118 0.00000 -0.00142 -0.00142 2.02743 R8 2.03360 -0.00149 0.00000 -0.00141 -0.00141 2.03219 R9 2.59036 -0.00668 0.00000 -0.00059 -0.00045 2.58991 R10 2.03212 -0.00130 0.00000 -0.00151 -0.00151 2.03061 R11 2.03056 -0.00133 0.00000 -0.00154 -0.00154 2.02902 R12 2.60533 -0.00401 0.00000 -0.00251 -0.00231 2.60302 R13 2.03824 -0.00241 0.00000 -0.00101 -0.00101 2.03723 R14 2.03245 -0.00118 0.00000 -0.00137 -0.00137 2.03107 R15 2.02899 -0.00126 0.00000 -0.00118 -0.00118 2.02780 R16 4.59391 -0.00750 0.00000 -0.10349 -0.10348 4.49043 A1 2.11423 -0.00012 0.00000 -0.00079 -0.00089 2.11334 A2 2.07982 -0.00019 0.00000 0.00145 0.00175 2.08157 A3 2.02231 0.00073 0.00000 0.00157 0.00138 2.02369 A4 2.11433 0.00464 0.00000 0.00215 0.00203 2.11636 A5 2.07071 -0.00250 0.00000 -0.00447 -0.00464 2.06606 A6 2.07868 -0.00302 0.00000 -0.00355 -0.00371 2.07496 A7 1.60648 0.00475 0.00000 0.04204 0.04184 1.64832 A8 2.12995 0.00039 0.00000 -0.00070 -0.00070 2.12925 A9 2.07233 -0.00040 0.00000 0.00075 0.00134 2.07367 A10 1.76123 -0.00108 0.00000 -0.01555 -0.01553 1.74570 A11 1.67669 -0.00721 0.00000 -0.03964 -0.03972 1.63698 A12 2.01833 0.00119 0.00000 0.00403 0.00343 2.02176 A13 1.60138 0.00425 0.00000 0.03926 0.03948 1.64086 A14 1.66752 -0.00662 0.00000 -0.03952 -0.03958 1.62795 A15 1.77855 -0.00108 0.00000 -0.01233 -0.01269 1.76587 A16 2.11193 0.00018 0.00000 -0.00195 -0.00161 2.11032 A17 2.08717 -0.00012 0.00000 0.00280 0.00288 2.09005 A18 2.02123 0.00117 0.00000 0.00330 0.00281 2.02404 A19 2.17791 0.00249 0.00000 -0.01226 -0.01250 2.16541 A20 2.04446 -0.00148 0.00000 0.00294 0.00272 2.04718 A21 2.04230 -0.00178 0.00000 0.00249 0.00230 2.04459 A22 2.09259 0.00021 0.00000 -0.00007 0.00036 2.09296 A23 2.10338 -0.00097 0.00000 -0.00073 -0.00089 2.10249 A24 2.02585 0.00094 0.00000 0.00225 0.00193 2.02778 A25 1.65119 0.00452 0.00000 0.02686 0.02659 1.67778 A26 1.73240 0.00050 0.00000 -0.00176 -0.00170 1.73070 A27 1.67123 -0.00641 0.00000 -0.03237 -0.03231 1.63892 A28 1.60476 0.00646 0.00000 0.04098 0.04137 1.64613 A29 1.71647 -0.00703 0.00000 -0.04197 -0.04214 1.67433 A30 1.72125 -0.00018 0.00000 -0.00433 -0.00461 1.71664 D1 -3.00614 -0.00621 0.00000 -0.05174 -0.05182 -3.05795 D2 0.34808 -0.00108 0.00000 -0.01963 -0.01965 0.32843 D3 -0.26494 -0.00483 0.00000 -0.04499 -0.04500 -0.30994 D4 3.08927 0.00031 0.00000 -0.01288 -0.01283 3.07644 D5 -1.49897 0.01016 0.00000 0.06325 0.06339 -1.43558 D6 2.96511 0.00827 0.00000 0.05446 0.05454 3.01965 D7 0.21249 0.00450 0.00000 0.04140 0.04144 0.25393 D8 1.42905 0.00507 0.00000 0.03088 0.03096 1.46001 D9 -0.39006 0.00318 0.00000 0.02209 0.02211 -0.36795 D10 3.14051 -0.00059 0.00000 0.00904 0.00901 -3.13367 D11 0.08363 -0.00143 0.00000 -0.01132 -0.01117 0.07246 D12 2.20214 -0.00132 0.00000 -0.01185 -0.01221 2.18993 D13 -2.02382 -0.00225 0.00000 -0.02258 -0.02246 -2.04629 D14 2.23375 -0.00001 0.00000 -0.00400 -0.00401 2.22974 D15 -1.93092 0.00010 0.00000 -0.00454 -0.00505 -1.93597 D16 0.12630 -0.00083 0.00000 -0.01526 -0.01530 0.11099 D17 -1.99648 -0.00098 0.00000 -0.01406 -0.01349 -2.00997 D18 0.12203 -0.00086 0.00000 -0.01459 -0.01453 0.10750 D19 2.17925 -0.00179 0.00000 -0.02532 -0.02478 2.15447 D20 1.46154 -0.00949 0.00000 -0.07006 -0.06995 1.39159 D21 -1.46767 -0.00486 0.00000 -0.03180 -0.03178 -1.49945 D22 -0.24075 -0.00435 0.00000 -0.04749 -0.04743 -0.28818 D23 3.11322 0.00028 0.00000 -0.00923 -0.00927 3.10396 D24 -2.99334 -0.00824 0.00000 -0.06054 -0.06036 -3.05371 D25 0.36063 -0.00361 0.00000 -0.02228 -0.02220 0.33843 D26 0.24024 0.00468 0.00000 0.04931 0.04933 0.28957 D27 2.99830 0.00543 0.00000 0.05413 0.05400 3.05229 D28 -3.11349 0.00008 0.00000 0.01114 0.01127 -3.10223 D29 -0.35544 0.00084 0.00000 0.01597 0.01593 -0.33950 D30 1.46670 -0.00967 0.00000 -0.06669 -0.06674 1.39996 D31 -1.46227 -0.00454 0.00000 -0.03458 -0.03458 -1.49685 D32 0.02208 0.00096 0.00000 0.00309 0.00292 0.02500 D33 -2.08280 0.00040 0.00000 0.00065 0.00099 -2.08180 D34 2.13857 0.00122 0.00000 0.00989 0.00992 2.14849 D35 -2.11765 -0.00013 0.00000 -0.00232 -0.00253 -2.12018 D36 2.06066 -0.00069 0.00000 -0.00476 -0.00446 2.05620 D37 -0.00116 0.00014 0.00000 0.00448 0.00447 0.00331 D38 2.11590 0.00053 0.00000 0.00405 0.00365 2.11955 D39 0.01102 -0.00003 0.00000 0.00161 0.00173 0.01275 D40 -2.05080 0.00080 0.00000 0.01085 0.01065 -2.04015 D41 -1.51874 0.00900 0.00000 0.07386 0.07378 -1.44497 D42 1.41071 0.00441 0.00000 0.03569 0.03572 1.44642 Item Value Threshold Converged? Maximum Force 0.010159 0.000450 NO RMS Force 0.003875 0.000300 NO Maximum Displacement 0.103666 0.001800 NO RMS Displacement 0.042286 0.001200 NO Predicted change in Energy=-8.283697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760242 2.735256 0.176991 2 6 0 1.398692 1.513170 0.160494 3 6 0 0.948950 0.486389 -0.628172 4 6 0 -0.757085 -0.221794 0.940525 5 6 0 -0.515251 0.805108 1.815352 6 6 0 -0.988893 2.087884 1.649375 7 1 0 1.157597 3.560408 0.736103 8 1 0 2.112228 1.298024 0.937680 9 1 0 0.264319 0.659243 2.545554 10 1 0 -1.790870 2.278143 0.959575 11 1 0 -0.833689 2.827905 2.410790 12 1 0 0.090902 2.989186 -0.624569 13 1 0 1.496329 -0.430131 -0.735044 14 1 0 0.241953 0.703817 -1.408775 15 1 0 -1.543447 -0.152299 0.211507 16 1 0 -0.422477 -1.214010 1.178012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378906 0.000000 3 C 2.396101 1.370599 0.000000 4 C 3.410192 2.875052 2.423404 0.000000 5 C 2.834887 2.627372 2.866405 1.370523 0.000000 6 C 2.376232 2.871867 3.392232 2.427100 1.377461 7 H 1.073020 2.140242 3.369625 4.244154 3.399246 8 H 2.114746 1.076773 2.112785 3.246970 2.813703 9 H 3.188395 2.775699 3.251328 2.096571 1.078055 10 H 2.707317 3.375947 3.638398 2.705321 2.128236 11 H 2.745736 3.431601 4.230342 3.386475 2.132524 12 H 1.074707 2.122560 2.645800 3.671375 3.330291 13 H 3.375397 2.141948 1.072871 2.815814 3.475168 14 H 2.628692 2.110853 1.075389 2.715519 3.313399 15 H 3.694070 3.381209 2.706479 1.074552 2.132167 16 H 4.242355 3.433586 2.834514 1.073711 2.119351 6 7 8 9 10 6 C 0.000000 7 H 2.758588 0.000000 8 H 3.278314 2.463805 0.000000 9 H 2.101117 3.533951 2.531416 0.000000 10 H 1.074797 3.222980 4.024338 3.059407 0.000000 11 H 1.073067 2.703027 3.631669 2.434518 1.823310 12 H 2.673785 1.820868 3.063725 3.938069 2.560501 13 H 4.266401 4.266546 2.482712 3.669729 4.583902 14 H 3.575318 3.687684 3.058899 3.954643 3.495705 15 H 2.719084 4.621151 3.999341 3.061764 2.554971 16 H 3.383122 5.048464 3.576703 2.418871 3.757040 11 12 13 14 15 11 H 0.000000 12 H 3.177151 0.000000 13 H 5.093138 3.698535 0.000000 14 H 4.500871 2.420890 1.820222 0.000000 15 H 3.771236 3.638551 3.195839 2.558496 0.000000 16 H 4.245694 4.602143 2.820650 3.288008 1.821521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.195941 1.194267 -0.173551 2 6 0 1.318862 -0.023149 0.462194 3 6 0 1.198022 -1.201220 -0.227799 4 6 0 -1.224556 -1.207926 -0.164904 5 6 0 -1.308134 0.017264 0.443584 6 6 0 -1.179740 1.218162 -0.218804 7 1 0 1.366054 2.113769 0.352709 8 1 0 1.283198 -0.044510 1.538164 9 1 0 -1.246738 0.040034 1.519648 10 1 0 -1.270111 1.252263 -1.289253 11 1 0 -1.336269 2.144718 0.299334 12 1 0 1.289947 1.240269 -1.243150 13 1 0 1.399269 -2.150856 0.229085 14 1 0 1.241213 -1.179412 -1.302099 15 1 0 -1.313389 -1.301692 -1.231665 16 1 0 -1.415541 -2.098972 0.402913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4859229 3.4520249 2.2741844 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3413724298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.586606235 A.U. after 12 cycles Convg = 0.6768D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010133832 -0.004658520 0.013241361 2 6 0.004834599 0.005163880 -0.017990396 3 6 -0.002515555 -0.001614869 0.008251026 4 6 0.008145774 0.004615903 -0.001583654 5 6 -0.016744064 -0.005168686 0.006211769 6 6 0.015440737 0.002808724 -0.009481980 7 1 -0.001525553 -0.001239432 0.001787320 8 1 0.003379050 0.001573325 -0.005054333 9 1 -0.005591336 -0.001567541 0.002979745 10 1 0.000519800 0.000125015 0.000559200 11 1 0.001578048 0.000368975 -0.001657351 12 1 0.000662362 0.000441147 0.000822379 13 1 -0.002423045 -0.001232449 0.004571111 14 1 0.000576807 -0.001526009 0.000427362 15 1 0.000412829 0.000896091 0.000849114 16 1 0.003383379 0.001014446 -0.003932673 ------------------------------------------------------------------- Cartesian Forces: Max 0.017990396 RMS 0.005915426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008309649 RMS 0.003037318 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 6 7 8 Eigenvalues --- -0.19295 0.00654 0.01150 0.01716 0.01922 Eigenvalues --- 0.02112 0.03588 0.04922 0.05444 0.05677 Eigenvalues --- 0.06003 0.06198 0.06466 0.06710 0.07307 Eigenvalues --- 0.07771 0.07874 0.07881 0.07947 0.08709 Eigenvalues --- 0.08910 0.09308 0.13469 0.14990 0.15529 Eigenvalues --- 0.16147 0.18224 0.27223 0.34446 0.34450 Eigenvalues --- 0.34451 0.34454 0.34457 0.34459 0.34461 Eigenvalues --- 0.34474 0.34618 0.35706 0.38081 0.39940 Eigenvalues --- 0.40436 0.454821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16609 0.00720 0.00005 -0.13039 -0.01649 R6 R7 R8 R9 R10 1 0.58767 0.00499 0.00103 -0.12559 0.00253 R11 R12 R13 R14 R15 1 0.00375 0.12661 -0.02527 0.00243 0.00584 R16 A1 A2 A3 A4 1 -0.57423 -0.03416 -0.02133 -0.00446 0.01412 A5 A6 A7 A8 A9 1 0.00403 -0.01775 -0.10090 0.00274 0.02488 A10 A11 A12 A13 A14 1 0.04332 -0.03813 0.00790 -0.08333 -0.04125 A15 A16 A17 A18 A19 1 0.02861 0.01499 0.01165 0.00913 0.05579 A20 A21 A22 A23 A24 1 -0.01852 -0.03602 -0.02197 -0.02350 -0.00559 A25 A26 A27 A28 A29 1 0.13844 0.03847 -0.02382 0.10937 -0.02238 A30 D1 D2 D3 D4 1 0.04926 0.15210 0.15279 -0.02371 -0.02302 D5 D6 D7 D8 D9 1 0.09545 0.10985 -0.00167 0.09775 0.11216 D10 D11 D12 D13 D14 1 0.00064 0.03111 0.03226 0.03606 0.01646 D15 D16 D17 D18 D19 1 0.01761 0.02141 0.02287 0.02401 0.02781 D20 D21 D22 D23 D24 1 -0.09392 -0.09398 0.00328 0.00322 -0.10864 D25 D26 D27 D28 D29 1 -0.10869 0.01704 -0.13909 0.01937 -0.13676 D30 D31 D32 D33 D34 1 0.02505 0.02574 -0.00046 0.00710 0.00822 D35 D36 D37 D38 D39 1 -0.01012 -0.00256 -0.00144 -0.00652 0.00104 D40 D41 D42 1 0.00216 -0.01823 -0.01590 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04841 0.16609 0.00685 -0.19295 2 R2 0.00251 0.00720 -0.00014 0.00654 3 R3 0.00158 0.00005 -0.02164 0.01150 4 R4 -0.05195 -0.13039 -0.00216 0.01716 5 R5 -0.00116 -0.01649 0.00115 0.01922 6 R6 0.62857 0.58767 -0.00445 0.02112 7 R7 -0.00561 0.00499 -0.00043 0.03588 8 R8 -0.00441 0.00103 -0.00080 0.04922 9 R9 -0.05154 -0.12559 0.00051 0.05444 10 R10 -0.00445 0.00253 0.00000 0.05677 11 R11 -0.00554 0.00375 -0.00801 0.06003 12 R12 0.03939 0.12661 -0.00478 0.06198 13 R13 -0.00105 -0.02527 0.00122 0.06466 14 R14 0.00162 0.00243 0.00273 0.06710 15 R15 0.00250 0.00584 0.00017 0.07307 16 R16 -0.53395 -0.57423 0.00080 0.07771 17 A1 -0.03375 -0.03416 -0.00008 0.07874 18 A2 -0.00762 -0.02133 -0.00022 0.07881 19 A3 -0.01450 -0.00446 -0.00054 0.07947 20 A4 -0.05864 0.01412 -0.00116 0.08709 21 A5 0.02131 0.00403 0.00119 0.08910 22 A6 0.03487 -0.01775 0.00235 0.09308 23 A7 -0.09250 -0.10090 -0.00277 0.13469 24 A8 0.02043 0.00274 0.00299 0.14990 25 A9 0.01197 0.02488 0.00022 0.15529 26 A10 -0.01644 0.04332 0.00301 0.16147 27 A11 -0.02981 -0.03813 0.00048 0.18224 28 A12 0.01852 0.00790 0.00659 0.27223 29 A13 -0.09030 -0.08333 0.00016 0.34446 30 A14 -0.03220 -0.04125 -0.00038 0.34450 31 A15 -0.01520 0.02861 -0.00019 0.34451 32 A16 0.01646 0.01499 0.00038 0.34454 33 A17 0.01515 0.01165 -0.00019 0.34457 34 A18 0.01919 0.00913 -0.00032 0.34459 35 A19 -0.00089 0.05579 0.00000 0.34461 36 A20 0.00768 -0.01852 -0.00172 0.34474 37 A21 -0.00866 -0.03602 -0.00030 0.34618 38 A22 -0.00937 -0.02197 -0.00352 0.35706 39 A23 -0.02414 -0.02350 0.00133 0.38081 40 A24 -0.01468 -0.00559 -0.00111 0.39940 41 A25 0.15232 0.13844 0.00057 0.40436 42 A26 0.02220 0.03847 -0.00870 0.45482 43 A27 -0.03242 -0.02382 0.000001000.00000 44 A28 0.10954 0.10937 0.000001000.00000 45 A29 -0.01476 -0.02238 0.000001000.00000 46 A30 0.03405 0.04926 0.000001000.00000 47 D1 0.14118 0.15210 0.000001000.00000 48 D2 0.14742 0.15279 0.000001000.00000 49 D3 -0.02491 -0.02371 0.000001000.00000 50 D4 -0.01868 -0.02302 0.000001000.00000 51 D5 0.08698 0.09545 0.000001000.00000 52 D6 0.16344 0.10985 0.000001000.00000 53 D7 0.00232 -0.00167 0.000001000.00000 54 D8 0.07877 0.09775 0.000001000.00000 55 D9 0.15523 0.11216 0.000001000.00000 56 D10 -0.00589 0.00064 0.000001000.00000 57 D11 0.04736 0.03111 0.000001000.00000 58 D12 0.05028 0.03226 0.000001000.00000 59 D13 0.05947 0.03606 0.000001000.00000 60 D14 0.04068 0.01646 0.000001000.00000 61 D15 0.04361 0.01761 0.000001000.00000 62 D16 0.05279 0.02141 0.000001000.00000 63 D17 0.05010 0.02287 0.000001000.00000 64 D18 0.05303 0.02401 0.000001000.00000 65 D19 0.06221 0.02781 0.000001000.00000 66 D20 -0.09738 -0.09392 0.000001000.00000 67 D21 -0.08733 -0.09398 0.000001000.00000 68 D22 -0.00674 0.00328 0.000001000.00000 69 D23 0.00330 0.00322 0.000001000.00000 70 D24 -0.16701 -0.10864 0.000001000.00000 71 D25 -0.15696 -0.10869 0.000001000.00000 72 D26 0.01542 0.01704 0.000001000.00000 73 D27 -0.13392 -0.13909 0.000001000.00000 74 D28 0.00754 0.01937 0.000001000.00000 75 D29 -0.14181 -0.13676 0.000001000.00000 76 D30 0.02449 0.02505 0.000001000.00000 77 D31 0.03072 0.02574 0.000001000.00000 78 D32 0.00056 -0.00046 0.000001000.00000 79 D33 -0.00586 0.00710 0.000001000.00000 80 D34 0.00589 0.00822 0.000001000.00000 81 D35 -0.00938 -0.01012 0.000001000.00000 82 D36 -0.01579 -0.00256 0.000001000.00000 83 D37 -0.00405 -0.00144 0.000001000.00000 84 D38 0.00897 -0.00652 0.000001000.00000 85 D39 0.00255 0.00104 0.000001000.00000 86 D40 0.01430 0.00216 0.000001000.00000 87 D41 -0.03101 -0.01823 0.000001000.00000 88 D42 -0.03889 -0.01590 0.000001000.00000 RFO step: Lambda0=2.427480098D-04 Lambda=-1.82487854D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04009859 RMS(Int)= 0.00082189 Iteration 2 RMS(Cart)= 0.00122875 RMS(Int)= 0.00016928 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00016928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60576 -0.00057 0.00000 -0.00164 -0.00181 2.60394 R2 2.02771 -0.00059 0.00000 -0.00047 -0.00047 2.02725 R3 2.03090 -0.00092 0.00000 -0.00072 -0.00072 2.03018 R4 2.59006 -0.00353 0.00000 0.00338 0.00326 2.59332 R5 2.03481 -0.00172 0.00000 -0.00032 -0.00032 2.03449 R6 4.57957 -0.00268 0.00000 -0.14555 -0.14558 4.43399 R7 2.02743 -0.00064 0.00000 -0.00063 -0.00063 2.02680 R8 2.03219 -0.00100 0.00000 -0.00111 -0.00111 2.03108 R9 2.58991 -0.00377 0.00000 0.00426 0.00438 2.59429 R10 2.03061 -0.00082 0.00000 -0.00104 -0.00104 2.02957 R11 2.02902 -0.00075 0.00000 -0.00076 -0.00076 2.02826 R12 2.60302 -0.00197 0.00000 -0.00116 -0.00099 2.60204 R13 2.03723 -0.00181 0.00000 -0.00090 -0.00090 2.03633 R14 2.03107 -0.00072 0.00000 -0.00086 -0.00086 2.03021 R15 2.02780 -0.00069 0.00000 -0.00041 -0.00041 2.02739 R16 4.49043 -0.00720 0.00000 -0.10252 -0.10250 4.38793 A1 2.11334 -0.00022 0.00000 -0.00142 -0.00161 2.11173 A2 2.08157 -0.00014 0.00000 0.00063 0.00092 2.08249 A3 2.02369 0.00040 0.00000 -0.00087 -0.00094 2.02275 A4 2.11636 0.00318 0.00000 0.00051 0.00041 2.11678 A5 2.06606 -0.00166 0.00000 -0.00281 -0.00298 2.06308 A6 2.07496 -0.00231 0.00000 -0.00403 -0.00418 2.07079 A7 1.64832 0.00354 0.00000 0.04109 0.04081 1.68913 A8 2.12925 0.00008 0.00000 -0.00255 -0.00270 2.12655 A9 2.07367 -0.00009 0.00000 0.00020 0.00068 2.07435 A10 1.74570 -0.00023 0.00000 -0.00741 -0.00731 1.73839 A11 1.63698 -0.00533 0.00000 -0.03223 -0.03224 1.60474 A12 2.02176 0.00063 0.00000 0.00100 0.00071 2.02247 A13 1.64086 0.00360 0.00000 0.04174 0.04183 1.68269 A14 1.62795 -0.00495 0.00000 -0.03262 -0.03259 1.59536 A15 1.76587 -0.00058 0.00000 -0.00690 -0.00721 1.75866 A16 2.11032 -0.00001 0.00000 -0.00436 -0.00407 2.10626 A17 2.09005 0.00000 0.00000 0.00260 0.00255 2.09260 A18 2.02404 0.00064 0.00000 0.00023 -0.00003 2.02400 A19 2.16541 0.00178 0.00000 -0.01149 -0.01174 2.15367 A20 2.04718 -0.00120 0.00000 0.00161 0.00145 2.04863 A21 2.04459 -0.00131 0.00000 0.00238 0.00223 2.04682 A22 2.09296 0.00018 0.00000 -0.00129 -0.00095 2.09201 A23 2.10249 -0.00067 0.00000 0.00042 0.00013 2.10262 A24 2.02778 0.00041 0.00000 -0.00111 -0.00122 2.02656 A25 1.67778 0.00382 0.00000 0.02767 0.02738 1.70516 A26 1.73070 0.00064 0.00000 0.00311 0.00317 1.73387 A27 1.63892 -0.00481 0.00000 -0.02802 -0.02793 1.61098 A28 1.64613 0.00486 0.00000 0.03816 0.03838 1.68452 A29 1.67433 -0.00532 0.00000 -0.03725 -0.03732 1.63701 A30 1.71664 0.00051 0.00000 0.00298 0.00270 1.71934 D1 -3.05795 -0.00453 0.00000 -0.04485 -0.04494 -3.10289 D2 0.32843 -0.00049 0.00000 -0.01473 -0.01474 0.31368 D3 -0.30994 -0.00432 0.00000 -0.04985 -0.04987 -0.35981 D4 3.07644 -0.00028 0.00000 -0.01974 -0.01967 3.05676 D5 -1.43558 0.00831 0.00000 0.06347 0.06361 -1.37197 D6 3.01965 0.00621 0.00000 0.04563 0.04574 3.06539 D7 0.25393 0.00417 0.00000 0.04957 0.04961 0.30354 D8 1.46001 0.00435 0.00000 0.03337 0.03345 1.49346 D9 -0.36795 0.00225 0.00000 0.01554 0.01558 -0.35237 D10 -3.13367 0.00020 0.00000 0.01947 0.01945 -3.11422 D11 0.07246 -0.00092 0.00000 -0.00928 -0.00912 0.06333 D12 2.18993 -0.00111 0.00000 -0.01291 -0.01320 2.17673 D13 -2.04629 -0.00179 0.00000 -0.02203 -0.02205 -2.06834 D14 2.22974 0.00005 0.00000 -0.00264 -0.00247 2.22727 D15 -1.93597 -0.00014 0.00000 -0.00628 -0.00655 -1.94252 D16 0.11099 -0.00082 0.00000 -0.01540 -0.01540 0.09559 D17 -2.00997 -0.00058 0.00000 -0.01032 -0.00987 -2.01984 D18 0.10750 -0.00077 0.00000 -0.01396 -0.01394 0.09355 D19 2.15447 -0.00145 0.00000 -0.02308 -0.02279 2.13167 D20 1.39159 -0.00770 0.00000 -0.06833 -0.06829 1.32330 D21 -1.49945 -0.00402 0.00000 -0.03330 -0.03334 -1.53280 D22 -0.28818 -0.00409 0.00000 -0.05492 -0.05486 -0.34304 D23 3.10396 -0.00040 0.00000 -0.01989 -0.01991 3.08405 D24 -3.05371 -0.00619 0.00000 -0.05030 -0.05014 -3.10384 D25 0.33843 -0.00250 0.00000 -0.01526 -0.01519 0.32324 D26 0.28957 0.00422 0.00000 0.05374 0.05375 0.34332 D27 3.05229 0.00404 0.00000 0.04749 0.04737 3.09966 D28 -3.10223 0.00055 0.00000 0.01866 0.01873 -3.08349 D29 -0.33950 0.00037 0.00000 0.01240 0.01235 -0.32715 D30 1.39996 -0.00771 0.00000 -0.06620 -0.06626 1.33370 D31 -1.49685 -0.00368 0.00000 -0.03609 -0.03606 -1.53291 D32 0.02500 0.00063 0.00000 0.00172 0.00153 0.02653 D33 -2.08180 0.00045 0.00000 0.00228 0.00253 -2.07927 D34 2.14849 0.00110 0.00000 0.01104 0.01119 2.15968 D35 -2.12018 -0.00029 0.00000 -0.00477 -0.00507 -2.12525 D36 2.05620 -0.00047 0.00000 -0.00421 -0.00407 2.05213 D37 0.00331 0.00018 0.00000 0.00456 0.00459 0.00790 D38 2.11955 0.00025 0.00000 0.00168 0.00131 2.12086 D39 0.01275 0.00006 0.00000 0.00224 0.00231 0.01506 D40 -2.04015 0.00071 0.00000 0.01101 0.01097 -2.02918 D41 -1.44497 0.00750 0.00000 0.07468 0.07463 -1.37033 D42 1.44642 0.00384 0.00000 0.03960 0.03962 1.48604 Item Value Threshold Converged? Maximum Force 0.008310 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.097284 0.001800 NO RMS Displacement 0.040094 0.001200 NO Predicted change in Energy=-6.566864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741431 2.729185 0.192842 2 6 0 1.404377 1.522137 0.145130 3 6 0 0.924159 0.474349 -0.599722 4 6 0 -0.729742 -0.209210 0.917772 5 6 0 -0.528792 0.798780 1.827864 6 6 0 -0.962664 2.091318 1.635353 7 1 0 1.139233 3.556340 0.748188 8 1 0 2.154641 1.323814 0.891351 9 1 0 0.212872 0.635560 2.592373 10 1 0 -1.739614 2.294091 0.921602 11 1 0 -0.813854 2.834004 2.395140 12 1 0 0.046355 2.978798 -0.587376 13 1 0 1.467181 -0.445245 -0.698753 14 1 0 0.193772 0.672389 -1.362948 15 1 0 -1.491966 -0.124727 0.165871 16 1 0 -0.397889 -1.205284 1.140711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377947 0.000000 3 C 2.397047 1.372324 0.000000 4 C 3.365121 2.854645 2.346365 0.000000 5 C 2.830765 2.663078 2.847718 1.372841 0.000000 6 C 2.321993 2.854403 3.342193 2.421075 1.376939 7 H 1.072773 2.138214 3.370725 4.207278 3.398844 8 H 2.111906 1.076603 2.111629 3.266577 2.890247 9 H 3.228063 2.862639 3.274354 2.099154 1.077581 10 H 2.622209 3.329189 3.566732 2.699328 2.126818 11 H 2.698151 3.421124 4.190210 3.383909 2.131947 12 H 1.074326 2.121944 2.653857 3.609873 3.304036 13 H 3.376191 2.141653 1.072536 2.737761 3.451855 14 H 2.636441 2.112329 1.074802 2.613767 3.274043 15 H 3.624032 3.331876 2.604359 1.074001 2.131383 16 H 4.204349 3.417334 2.756462 1.073309 2.122637 6 7 8 9 10 6 C 0.000000 7 H 2.711332 0.000000 8 H 3.295481 2.456770 0.000000 9 H 2.101667 3.576327 2.671636 0.000000 10 H 1.074340 3.148190 4.013424 3.058496 0.000000 11 H 1.072848 2.654952 3.654315 2.434384 1.822045 12 H 2.597356 1.819799 3.061123 3.953390 2.436292 13 H 4.217387 4.267771 2.476006 3.684148 4.518080 14 H 3.512906 3.697021 3.057977 3.955539 3.403978 15 H 2.711161 4.562078 3.990281 3.061441 2.546201 16 H 3.381009 5.018952 3.601934 2.422614 3.754179 11 12 13 14 15 11 H 0.000000 12 H 3.107463 0.000000 13 H 5.052601 3.708803 0.000000 14 H 4.450968 2.437778 1.819844 0.000000 15 H 3.766107 3.544810 3.099494 2.411306 0.000000 16 H 4.249996 4.548645 2.727595 3.184969 1.820693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.182495 1.183801 -0.173150 2 6 0 1.334249 -0.032885 0.455645 3 6 0 1.147735 -1.212529 -0.220318 4 6 0 -1.197946 -1.194747 -0.166500 5 6 0 -1.328063 0.029330 0.441280 6 6 0 -1.138760 1.225126 -0.214615 7 1 0 1.363724 2.102526 0.350245 8 1 0 1.347257 -0.051278 1.532013 9 1 0 -1.322396 0.050760 1.518632 10 1 0 -1.190071 1.260960 -1.287131 11 1 0 -1.290150 2.156035 0.296748 12 1 0 1.245696 1.233797 -1.244449 13 1 0 1.330059 -2.163701 0.240512 14 1 0 1.159640 -1.201937 -1.295001 15 1 0 -1.249535 -1.284024 -1.235541 16 1 0 -1.392489 -2.091707 0.389924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4974400 3.5360641 2.3092716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3705873911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.593045989 A.U. after 12 cycles Convg = 0.7198D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008507446 -0.004414779 0.011400418 2 6 0.003560373 0.004691779 -0.014376421 3 6 -0.004020016 -0.002541533 0.008370547 4 6 0.008990926 0.004094994 -0.002647273 5 6 -0.013883532 -0.003373946 0.003874761 6 6 0.013502843 0.002309000 -0.007317562 7 1 -0.000807586 -0.000757101 0.001150706 8 1 0.002732136 0.001212413 -0.004257047 9 1 -0.004705337 -0.001325341 0.002367572 10 1 -0.000240128 -0.000007581 0.000933762 11 1 0.000762076 0.000256147 -0.000948588 12 1 0.001016900 0.000688522 0.000156078 13 1 -0.001156937 -0.000662643 0.003093737 14 1 0.001382656 -0.001022312 -0.000649280 15 1 -0.000668509 0.000286251 0.001434501 16 1 0.002041580 0.000566129 -0.002585911 ------------------------------------------------------------------- Cartesian Forces: Max 0.014376421 RMS 0.005025907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006467576 RMS 0.002297722 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 7 8 9 Eigenvalues --- -0.19259 0.00651 0.01296 0.01662 0.01924 Eigenvalues --- 0.02130 0.03684 0.05038 0.05359 0.05724 Eigenvalues --- 0.06172 0.06379 0.06412 0.06590 0.07118 Eigenvalues --- 0.07819 0.07926 0.07948 0.08024 0.08910 Eigenvalues --- 0.08963 0.09202 0.13885 0.15006 0.15391 Eigenvalues --- 0.16179 0.18491 0.27221 0.34446 0.34450 Eigenvalues --- 0.34451 0.34454 0.34457 0.34459 0.34461 Eigenvalues --- 0.34475 0.34618 0.35714 0.38038 0.39916 Eigenvalues --- 0.40425 0.455071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16618 0.00718 0.00007 -0.12996 -0.01640 R6 R7 R8 R9 R10 1 0.58451 0.00496 0.00104 -0.12523 0.00253 R11 R12 R13 R14 R15 1 0.00374 0.12627 -0.02519 0.00242 0.00583 R16 A1 A2 A3 A4 1 -0.57967 -0.03534 -0.02054 -0.00447 0.01417 A5 A6 A7 A8 A9 1 0.00407 -0.01803 -0.09970 0.00348 0.02448 A10 A11 A12 A13 A14 1 0.04234 -0.03900 0.00828 -0.08277 -0.04261 A15 A16 A17 A18 A19 1 0.02849 0.01518 0.01219 0.00917 0.05484 A20 A21 A22 A23 A24 1 -0.01810 -0.03563 -0.02120 -0.02476 -0.00552 A25 A26 A27 A28 A29 1 0.13686 0.03972 -0.02449 0.10725 -0.02273 A30 D1 D2 D3 D4 1 0.05034 0.14941 0.15143 -0.02520 -0.02318 D5 D6 D7 D8 D9 1 0.09595 0.11117 -0.00124 0.09732 0.11254 D10 D11 D12 D13 D14 1 0.00013 0.03028 0.03143 0.03474 0.01649 D15 D16 D17 D18 D19 1 0.01764 0.02095 0.02211 0.02326 0.02657 D20 D21 D22 D23 D24 1 -0.09598 -0.09402 0.00174 0.00369 -0.11096 D25 D26 D27 D28 D29 1 -0.10900 0.01832 -0.13627 0.01901 -0.13559 D30 D31 D32 D33 D34 1 0.02176 0.02379 -0.00073 0.00921 0.01184 D35 D36 D37 D38 D39 1 -0.01347 -0.00353 -0.00090 -0.00897 0.00097 D40 D41 D42 1 0.00360 -0.01486 -0.01418 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04852 0.16618 0.00487 -0.19259 2 R2 0.00240 0.00718 -0.00031 0.00651 3 R3 0.00147 0.00007 -0.01688 0.01296 4 R4 -0.05157 -0.12996 -0.00211 0.01662 5 R5 -0.00125 -0.01640 0.00059 0.01924 6 R6 0.62235 0.58451 -0.00370 0.02130 7 R7 -0.00574 0.00496 -0.00020 0.03684 8 R8 -0.00455 0.00104 -0.00057 0.05038 9 R9 -0.05153 -0.12523 -0.00006 0.05359 10 R10 -0.00459 0.00253 0.00014 0.05724 11 R11 -0.00567 0.00374 -0.00184 0.06172 12 R12 0.03831 0.12627 -0.00480 0.06379 13 R13 -0.00115 -0.02519 -0.00290 0.06412 14 R14 0.00150 0.00242 0.00379 0.06590 15 R15 0.00239 0.00583 -0.00029 0.07118 16 R16 -0.54004 -0.57967 0.00037 0.07819 17 A1 -0.03605 -0.03534 -0.00070 0.07926 18 A2 -0.00629 -0.02054 -0.00057 0.07948 19 A3 -0.01437 -0.00447 -0.00029 0.08024 20 A4 -0.05738 0.01417 0.00033 0.08910 21 A5 0.02092 0.00407 0.00056 0.08963 22 A6 0.03324 -0.01803 -0.00191 0.09202 23 A7 -0.08886 -0.09970 -0.00214 0.13885 24 A8 0.02178 0.00348 0.00165 0.15006 25 A9 0.01168 0.02448 0.00012 0.15391 26 A10 -0.01853 0.04234 0.00249 0.16179 27 A11 -0.03158 -0.03900 0.00065 0.18491 28 A12 0.01812 0.00828 0.00477 0.27221 29 A13 -0.08749 -0.08277 0.00003 0.34446 30 A14 -0.03467 -0.04261 -0.00020 0.34450 31 A15 -0.01589 0.02849 -0.00012 0.34451 32 A16 0.01674 0.01518 0.00029 0.34454 33 A17 0.01617 0.01219 -0.00014 0.34457 34 A18 0.01874 0.00917 -0.00016 0.34459 35 A19 -0.00104 0.05484 0.00001 0.34461 36 A20 0.00702 -0.01810 -0.00099 0.34475 37 A21 -0.00865 -0.03563 -0.00018 0.34618 38 A22 -0.00825 -0.02120 -0.00263 0.35714 39 A23 -0.02648 -0.02476 0.00109 0.38038 40 A24 -0.01432 -0.00552 -0.00071 0.39916 41 A25 0.15514 0.13686 0.00067 0.40425 42 A26 0.02187 0.03972 -0.00598 0.45507 43 A27 -0.03497 -0.02449 0.000001000.00000 44 A28 0.11167 0.10725 0.000001000.00000 45 A29 -0.01694 -0.02273 0.000001000.00000 46 A30 0.03382 0.05034 0.000001000.00000 47 D1 0.13829 0.14941 0.000001000.00000 48 D2 0.14599 0.15143 0.000001000.00000 49 D3 -0.02805 -0.02520 0.000001000.00000 50 D4 -0.02034 -0.02318 0.000001000.00000 51 D5 0.08934 0.09595 0.000001000.00000 52 D6 0.16566 0.11117 0.000001000.00000 53 D7 0.00460 -0.00124 0.000001000.00000 54 D8 0.07964 0.09732 0.000001000.00000 55 D9 0.15595 0.11254 0.000001000.00000 56 D10 -0.00511 0.00013 0.000001000.00000 57 D11 0.04629 0.03028 0.000001000.00000 58 D12 0.04972 0.03143 0.000001000.00000 59 D13 0.05916 0.03474 0.000001000.00000 60 D14 0.03906 0.01649 0.000001000.00000 61 D15 0.04249 0.01764 0.000001000.00000 62 D16 0.05193 0.02095 0.000001000.00000 63 D17 0.04878 0.02211 0.000001000.00000 64 D18 0.05221 0.02326 0.000001000.00000 65 D19 0.06165 0.02657 0.000001000.00000 66 D20 -0.10094 -0.09598 0.000001000.00000 67 D21 -0.08866 -0.09402 0.000001000.00000 68 D22 -0.00995 0.00174 0.000001000.00000 69 D23 0.00233 0.00369 0.000001000.00000 70 D24 -0.17050 -0.11096 0.000001000.00000 71 D25 -0.15823 -0.10900 0.000001000.00000 72 D26 0.01850 0.01832 0.000001000.00000 73 D27 -0.13077 -0.13627 0.000001000.00000 74 D28 0.00861 0.01901 0.000001000.00000 75 D29 -0.14065 -0.13559 0.000001000.00000 76 D30 0.02029 0.02176 0.000001000.00000 77 D31 0.02799 0.02379 0.000001000.00000 78 D32 0.00068 -0.00073 0.000001000.00000 79 D33 -0.00418 0.00921 0.000001000.00000 80 D34 0.00877 0.01184 0.000001000.00000 81 D35 -0.01172 -0.01347 0.000001000.00000 82 D36 -0.01658 -0.00353 0.000001000.00000 83 D37 -0.00363 -0.00090 0.000001000.00000 84 D38 0.00732 -0.00897 0.000001000.00000 85 D39 0.00245 0.00097 0.000001000.00000 86 D40 0.01541 0.00360 0.000001000.00000 87 D41 -0.02666 -0.01486 0.000001000.00000 88 D42 -0.03655 -0.01418 0.000001000.00000 RFO step: Lambda0=1.230004158D-04 Lambda=-1.26559102D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.03621117 RMS(Int)= 0.00077559 Iteration 2 RMS(Cart)= 0.00116909 RMS(Int)= 0.00014981 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00014981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60394 -0.00033 0.00000 -0.00173 -0.00187 2.60207 R2 2.02725 -0.00029 0.00000 0.00001 0.00001 2.02725 R3 2.03018 -0.00061 0.00000 -0.00053 -0.00053 2.02965 R4 2.59332 -0.00207 0.00000 0.00495 0.00483 2.59815 R5 2.03449 -0.00127 0.00000 -0.00025 -0.00025 2.03424 R6 4.43399 -0.00262 0.00000 -0.14376 -0.14380 4.29019 R7 2.02680 -0.00030 0.00000 -0.00008 -0.00008 2.02672 R8 2.03108 -0.00067 0.00000 -0.00093 -0.00093 2.03015 R9 2.59429 -0.00245 0.00000 0.00510 0.00522 2.59951 R10 2.02957 -0.00051 0.00000 -0.00073 -0.00073 2.02884 R11 2.02826 -0.00043 0.00000 -0.00039 -0.00039 2.02787 R12 2.60204 -0.00151 0.00000 -0.00156 -0.00140 2.60063 R13 2.03633 -0.00136 0.00000 -0.00073 -0.00073 2.03560 R14 2.03021 -0.00045 0.00000 -0.00057 -0.00057 2.02964 R15 2.02739 -0.00039 0.00000 -0.00004 -0.00004 2.02735 R16 4.38793 -0.00546 0.00000 -0.10071 -0.10067 4.28726 A1 2.11173 -0.00029 0.00000 -0.00288 -0.00318 2.10855 A2 2.08249 -0.00011 0.00000 -0.00024 -0.00003 2.08246 A3 2.02275 0.00019 0.00000 -0.00275 -0.00277 2.01998 A4 2.11678 0.00206 0.00000 -0.00145 -0.00155 2.11522 A5 2.06308 -0.00105 0.00000 -0.00149 -0.00165 2.06143 A6 2.07079 -0.00169 0.00000 -0.00398 -0.00411 2.06668 A7 1.68913 0.00253 0.00000 0.03907 0.03874 1.72787 A8 2.12655 -0.00016 0.00000 -0.00519 -0.00551 2.12104 A9 2.07435 -0.00003 0.00000 -0.00088 -0.00065 2.07369 A10 1.73839 0.00037 0.00000 -0.00023 -0.00005 1.73834 A11 1.60474 -0.00335 0.00000 -0.01980 -0.01976 1.58498 A12 2.02247 0.00028 0.00000 -0.00163 -0.00175 2.02072 A13 1.68269 0.00295 0.00000 0.04229 0.04229 1.72498 A14 1.59536 -0.00314 0.00000 -0.02024 -0.02011 1.57524 A15 1.75866 -0.00019 0.00000 -0.00197 -0.00221 1.75645 A16 2.10626 -0.00018 0.00000 -0.00684 -0.00678 2.09948 A17 2.09260 -0.00004 0.00000 0.00101 0.00077 2.09337 A18 2.02400 0.00030 0.00000 -0.00238 -0.00251 2.02150 A19 2.15367 0.00117 0.00000 -0.01197 -0.01221 2.14145 A20 2.04863 -0.00089 0.00000 0.00109 0.00096 2.04959 A21 2.04682 -0.00092 0.00000 0.00281 0.00268 2.04950 A22 2.09201 0.00009 0.00000 -0.00281 -0.00258 2.08943 A23 2.10262 -0.00053 0.00000 -0.00002 -0.00045 2.10217 A24 2.02656 0.00013 0.00000 -0.00347 -0.00346 2.02310 A25 1.70516 0.00295 0.00000 0.02826 0.02795 1.73311 A26 1.73387 0.00070 0.00000 0.00713 0.00720 1.74107 A27 1.61098 -0.00329 0.00000 -0.02175 -0.02164 1.58934 A28 1.68452 0.00348 0.00000 0.03654 0.03665 1.72117 A29 1.63701 -0.00365 0.00000 -0.03013 -0.03011 1.60690 A30 1.71934 0.00082 0.00000 0.00872 0.00846 1.72780 D1 -3.10289 -0.00323 0.00000 -0.03834 -0.03846 -3.14135 D2 0.31368 -0.00012 0.00000 -0.00912 -0.00914 0.30454 D3 -0.35981 -0.00380 0.00000 -0.05584 -0.05586 -0.41567 D4 3.05676 -0.00069 0.00000 -0.02662 -0.02654 3.03022 D5 -1.37197 0.00647 0.00000 0.06376 0.06389 -1.30807 D6 3.06539 0.00435 0.00000 0.03908 0.03923 3.10462 D7 0.30354 0.00403 0.00000 0.06286 0.06287 0.36641 D8 1.49346 0.00344 0.00000 0.03480 0.03487 1.52833 D9 -0.35237 0.00132 0.00000 0.01011 0.01021 -0.34216 D10 -3.11422 0.00100 0.00000 0.03389 0.03385 -3.08037 D11 0.06333 -0.00058 0.00000 -0.00845 -0.00832 0.05502 D12 2.17673 -0.00094 0.00000 -0.01425 -0.01439 2.16234 D13 -2.06834 -0.00136 0.00000 -0.02149 -0.02160 -2.08994 D14 2.22727 0.00006 0.00000 -0.00284 -0.00257 2.22470 D15 -1.94252 -0.00030 0.00000 -0.00863 -0.00865 -1.95117 D16 0.09559 -0.00072 0.00000 -0.01588 -0.01585 0.07974 D17 -2.01984 -0.00030 0.00000 -0.00862 -0.00833 -2.02817 D18 0.09355 -0.00066 0.00000 -0.01441 -0.01441 0.07914 D19 2.13167 -0.00108 0.00000 -0.02166 -0.02162 2.11006 D20 1.32330 -0.00588 0.00000 -0.06611 -0.06612 1.25718 D21 -1.53280 -0.00309 0.00000 -0.03365 -0.03374 -1.56654 D22 -0.34304 -0.00395 0.00000 -0.06682 -0.06672 -0.40976 D23 3.08405 -0.00116 0.00000 -0.03437 -0.03435 3.04970 D24 -3.10384 -0.00425 0.00000 -0.04143 -0.04132 3.13802 D25 0.32324 -0.00146 0.00000 -0.00898 -0.00895 0.31430 D26 0.34332 0.00372 0.00000 0.05979 0.05978 0.40310 D27 3.09966 0.00285 0.00000 0.04027 0.04018 3.13984 D28 -3.08349 0.00094 0.00000 0.02711 0.02715 -3.05634 D29 -0.32715 0.00007 0.00000 0.00759 0.00755 -0.31960 D30 1.33370 -0.00594 0.00000 -0.06477 -0.06483 1.26887 D31 -1.53291 -0.00283 0.00000 -0.03555 -0.03551 -1.56842 D32 0.02653 0.00039 0.00000 0.00025 0.00006 0.02659 D33 -2.07927 0.00042 0.00000 0.00301 0.00319 -2.07609 D34 2.15968 0.00090 0.00000 0.01132 0.01155 2.17123 D35 -2.12525 -0.00033 0.00000 -0.00672 -0.00709 -2.13234 D36 2.05213 -0.00030 0.00000 -0.00396 -0.00396 2.04818 D37 0.00790 0.00017 0.00000 0.00435 0.00441 0.01231 D38 2.12086 0.00005 0.00000 -0.00037 -0.00071 2.12014 D39 0.01506 0.00008 0.00000 0.00238 0.00242 0.01747 D40 -2.02918 0.00056 0.00000 0.01070 0.01078 -2.01840 D41 -1.37033 0.00589 0.00000 0.07381 0.07377 -1.29656 D42 1.48604 0.00311 0.00000 0.04113 0.04114 1.52718 Item Value Threshold Converged? Maximum Force 0.006468 0.000450 NO RMS Force 0.002298 0.000300 NO Maximum Displacement 0.103801 0.001800 NO RMS Displacement 0.036189 0.001200 NO Predicted change in Energy=-4.878300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722853 2.721784 0.208832 2 6 0 1.408575 1.530414 0.128632 3 6 0 0.900549 0.462164 -0.572115 4 6 0 -0.701717 -0.195684 0.895573 5 6 0 -0.543960 0.793790 1.838085 6 6 0 -0.936933 2.094999 1.622814 7 1 0 1.125112 3.551486 0.757127 8 1 0 2.193990 1.348236 0.841882 9 1 0 0.157943 0.612816 2.634907 10 1 0 -1.693767 2.308476 0.891247 11 1 0 -0.798057 2.837863 2.384273 12 1 0 0.007501 2.969147 -0.553174 13 1 0 1.445190 -0.456948 -0.666144 14 1 0 0.157009 0.643867 -1.325954 15 1 0 -1.448622 -0.100454 0.130251 16 1 0 -0.376166 -1.195658 1.109165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376956 0.000000 3 C 2.397360 1.374880 0.000000 4 C 3.318529 2.832128 2.270271 0.000000 5 C 2.824259 2.697636 2.829425 1.375601 0.000000 6 C 2.268721 2.837736 3.295482 2.414837 1.376196 7 H 1.072775 2.135437 3.370642 4.171062 3.399877 8 H 2.109889 1.076472 2.111280 3.282026 2.965839 9 H 3.263849 2.947453 3.295322 2.101897 1.077193 10 H 2.544910 3.288083 3.504394 2.693511 2.124343 11 H 2.656913 3.415635 4.155651 3.380521 2.130990 12 H 1.074044 2.120807 2.661364 3.552185 3.279392 13 H 3.375157 2.140705 1.072493 2.667664 3.433981 14 H 2.644520 2.113812 1.074309 2.525359 3.244222 15 H 3.561812 3.289879 2.515643 1.073616 2.129503 16 H 4.167108 3.402678 2.684228 1.073104 2.125414 6 7 8 9 10 6 C 0.000000 7 H 2.668857 0.000000 8 H 3.312128 2.450305 0.000000 9 H 2.102368 3.619014 2.810920 0.000000 10 H 1.074039 3.083690 4.004892 3.056868 0.000000 11 H 1.072825 2.618290 3.681074 2.434664 1.819801 12 H 2.528046 1.817984 3.058476 3.967215 2.327478 13 H 4.174479 4.265641 2.468508 3.701126 4.463865 14 H 3.463774 3.705496 3.056950 3.960982 3.333508 15 H 2.703624 4.511513 3.984186 3.059918 2.538140 16 H 3.377384 4.991307 3.626092 2.425641 3.750002 11 12 13 14 15 11 H 0.000000 12 H 3.048730 0.000000 13 H 5.019261 3.717236 0.000000 14 H 4.414924 2.454887 1.818393 0.000000 15 H 3.759994 3.465518 3.022496 2.291855 0.000000 16 H 4.251257 4.500686 2.648538 3.098053 1.818765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.162155 1.178925 0.171831 2 6 0 -1.349186 -0.036422 -0.447814 3 6 0 -1.105337 -1.217415 0.212555 4 6 0 1.164285 -1.187568 0.167225 5 6 0 1.347478 0.035002 -0.436134 6 6 0 1.105765 1.226194 0.209273 7 1 0 -1.354535 2.096730 -0.349198 8 1 0 -1.410855 -0.053728 -1.522378 9 1 0 1.397946 0.054895 -1.511959 10 1 0 1.126044 1.263920 1.282458 11 1 0 1.262453 2.159662 -0.295741 12 1 0 -1.200922 1.234188 1.243752 13 1 0 -1.281053 -2.167205 -0.253561 14 1 0 -1.099108 -1.218208 1.286846 15 1 0 1.191552 -1.272969 1.237091 16 1 0 1.363377 -2.089583 -0.378930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150790 3.6173783 2.3420624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3981645689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.597799629 A.U. after 14 cycles Convg = 0.6548D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005670696 -0.003364203 0.008579030 2 6 0.002347236 0.004246553 -0.010681214 3 6 -0.004702228 -0.003307912 0.007797143 4 6 0.008658497 0.002930006 -0.003515541 5 6 -0.010348439 -0.001565283 0.002280272 6 6 0.009997171 0.001600653 -0.004501371 7 1 -0.000398922 -0.000384940 0.000716125 8 1 0.002002231 0.000913753 -0.003376088 9 1 -0.003756874 -0.000979717 0.001737018 10 1 -0.000785883 -0.000102174 0.001201786 11 1 0.000288264 0.000214232 -0.000477852 12 1 0.001255553 0.000808931 -0.000334038 13 1 -0.000247208 -0.000258280 0.001753149 14 1 0.002048670 -0.000549256 -0.001562167 15 1 -0.001573333 -0.000330676 0.001878583 16 1 0.000885960 0.000128313 -0.001494834 ------------------------------------------------------------------- Cartesian Forces: Max 0.010681214 RMS 0.003929564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004504291 RMS 0.001583283 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 8 9 10 Eigenvalues --- -0.19252 0.00649 0.01416 0.01599 0.01931 Eigenvalues --- 0.02161 0.03788 0.05104 0.05230 0.05862 Eigenvalues --- 0.06193 0.06247 0.06435 0.06834 0.06928 Eigenvalues --- 0.07860 0.08010 0.08020 0.08109 0.08800 Eigenvalues --- 0.09184 0.09353 0.14257 0.15051 0.15244 Eigenvalues --- 0.16240 0.18743 0.27220 0.34446 0.34450 Eigenvalues --- 0.34451 0.34454 0.34457 0.34459 0.34461 Eigenvalues --- 0.34477 0.34618 0.35729 0.37998 0.39905 Eigenvalues --- 0.40405 0.455251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16620 0.00718 0.00008 -0.12958 -0.01639 R6 R7 R8 R9 R10 1 0.58895 0.00496 0.00106 -0.12518 0.00254 R11 R12 R13 R14 R15 1 0.00375 0.12566 -0.02516 0.00244 0.00583 R16 A1 A2 A3 A4 1 -0.57877 -0.03709 -0.02063 -0.00490 0.01423 A5 A6 A7 A8 A9 1 0.00433 -0.01823 -0.10049 0.00499 0.02491 A10 A11 A12 A13 A14 1 0.04180 -0.03818 0.00893 -0.08431 -0.04228 A15 A16 A17 A18 A19 1 0.02873 0.01650 0.01321 0.00962 0.05424 A20 A21 A22 A23 A24 1 -0.01775 -0.03519 -0.02098 -0.02667 -0.00591 A25 A26 A27 A28 A29 1 0.13419 0.04080 -0.02382 0.10326 -0.02121 A30 D1 D2 D3 D4 1 0.05132 0.14868 0.15068 -0.02421 -0.02222 D5 D6 D7 D8 D9 1 0.09340 0.10983 -0.00280 0.09523 0.11166 D10 D11 D12 D13 D14 1 -0.00097 0.02996 0.03074 0.03444 0.01665 D15 D16 D17 D18 D19 1 0.01743 0.02113 0.02244 0.02322 0.02692 D20 D21 D22 D23 D24 1 -0.09464 -0.09227 0.00239 0.00475 -0.11060 D25 D26 D27 D28 D29 1 -0.10823 0.01692 -0.13556 0.01753 -0.13495 D30 D31 D32 D33 D34 1 0.02156 0.02356 -0.00095 0.01109 0.01510 D35 D36 D37 D38 D39 1 -0.01668 -0.00464 -0.00063 -0.01121 0.00083 D40 D41 D42 1 0.00484 -0.01488 -0.01427 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04866 0.16620 0.00226 -0.19252 2 R2 0.00233 0.00718 -0.00047 0.00649 3 R3 0.00138 0.00008 -0.01193 0.01416 4 R4 -0.05096 -0.12958 -0.00162 0.01599 5 R5 -0.00131 -0.01639 0.00016 0.01931 6 R6 0.61580 0.58895 -0.00315 0.02161 7 R7 -0.00582 0.00496 -0.00008 0.03788 8 R8 -0.00466 0.00106 -0.00034 0.05104 9 R9 -0.05141 -0.12518 -0.00014 0.05230 10 R10 -0.00470 0.00254 0.00001 0.05862 11 R11 -0.00577 0.00375 0.00130 0.06193 12 R12 0.03722 0.12566 -0.00059 0.06247 13 R13 -0.00124 -0.02516 -0.00119 0.06435 14 R14 0.00141 0.00244 -0.00302 0.06834 15 R15 0.00233 0.00583 -0.00175 0.06928 16 R16 -0.54619 -0.57877 0.00003 0.07860 17 A1 -0.03919 -0.03709 -0.00099 0.08010 18 A2 -0.00583 -0.02063 -0.00041 0.08020 19 A3 -0.01463 -0.00490 0.00006 0.08109 20 A4 -0.05616 0.01423 -0.00047 0.08800 21 A5 0.02062 0.00433 -0.00030 0.09184 22 A6 0.03149 -0.01823 0.00133 0.09353 23 A7 -0.08557 -0.10049 -0.00160 0.14257 24 A8 0.02374 0.00499 0.00056 0.15051 25 A9 0.01255 0.02491 0.00001 0.15244 26 A10 -0.02029 0.04180 0.00187 0.16240 27 A11 -0.03279 -0.03818 0.00058 0.18743 28 A12 0.01839 0.00893 0.00407 0.27220 29 A13 -0.08510 -0.08431 -0.00005 0.34446 30 A14 -0.03660 -0.04228 -0.00012 0.34450 31 A15 -0.01625 0.02873 -0.00006 0.34451 32 A16 0.01821 0.01650 0.00025 0.34454 33 A17 0.01796 0.01321 0.00011 0.34457 34 A18 0.01893 0.00962 -0.00010 0.34459 35 A19 -0.00131 0.05424 0.00000 0.34461 36 A20 0.00630 -0.01775 -0.00043 0.34477 37 A21 -0.00857 -0.03519 -0.00010 0.34618 38 A22 -0.00783 -0.02098 -0.00229 0.35729 39 A23 -0.02952 -0.02667 0.00070 0.37998 40 A24 -0.01449 -0.00591 -0.00008 0.39905 41 A25 0.15794 0.13419 0.00089 0.40405 42 A26 0.02188 0.04080 -0.00337 0.45525 43 A27 -0.03703 -0.02382 0.000001000.00000 44 A28 0.11358 0.10326 0.000001000.00000 45 A29 -0.01860 -0.02121 0.000001000.00000 46 A30 0.03394 0.05132 0.000001000.00000 47 D1 0.13550 0.14868 0.000001000.00000 48 D2 0.14467 0.15068 0.000001000.00000 49 D3 -0.03145 -0.02421 0.000001000.00000 50 D4 -0.02229 -0.02222 0.000001000.00000 51 D5 0.09170 0.09340 0.000001000.00000 52 D6 0.16727 0.10983 0.000001000.00000 53 D7 0.00759 -0.00280 0.000001000.00000 54 D8 0.08061 0.09523 0.000001000.00000 55 D9 0.15618 0.11166 0.000001000.00000 56 D10 -0.00350 -0.00097 0.000001000.00000 57 D11 0.04534 0.02996 0.000001000.00000 58 D12 0.04883 0.03074 0.000001000.00000 59 D13 0.05884 0.03444 0.000001000.00000 60 D14 0.03750 0.01665 0.000001000.00000 61 D15 0.04099 0.01743 0.000001000.00000 62 D16 0.05099 0.02113 0.000001000.00000 63 D17 0.04780 0.02244 0.000001000.00000 64 D18 0.05129 0.02322 0.000001000.00000 65 D19 0.06129 0.02692 0.000001000.00000 66 D20 -0.10434 -0.09464 0.000001000.00000 67 D21 -0.08994 -0.09227 0.000001000.00000 68 D22 -0.01390 0.00239 0.000001000.00000 69 D23 0.00051 0.00475 0.000001000.00000 70 D24 -0.17340 -0.11060 0.000001000.00000 71 D25 -0.15899 -0.10823 0.000001000.00000 72 D26 0.02184 0.01692 0.000001000.00000 73 D27 -0.12772 -0.13556 0.000001000.00000 74 D28 0.00998 0.01753 0.000001000.00000 75 D29 -0.13959 -0.13495 0.000001000.00000 76 D30 0.01614 0.02156 0.000001000.00000 77 D31 0.02530 0.02356 0.000001000.00000 78 D32 0.00074 -0.00095 0.000001000.00000 79 D33 -0.00250 0.01109 0.000001000.00000 80 D34 0.01184 0.01510 0.000001000.00000 81 D35 -0.01437 -0.01668 0.000001000.00000 82 D36 -0.01761 -0.00464 0.000001000.00000 83 D37 -0.00327 -0.00063 0.000001000.00000 84 D38 0.00568 -0.01121 0.000001000.00000 85 D39 0.00244 0.00083 0.000001000.00000 86 D40 0.01678 0.00484 0.000001000.00000 87 D41 -0.02215 -0.01488 0.000001000.00000 88 D42 -0.03401 -0.01427 0.000001000.00000 RFO step: Lambda0=2.641315917D-05 Lambda=-7.44679140D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.03068681 RMS(Int)= 0.00069337 Iteration 2 RMS(Cart)= 0.00104135 RMS(Int)= 0.00017043 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00017043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60207 -0.00008 0.00000 -0.00002 -0.00014 2.60193 R2 2.02725 -0.00008 0.00000 0.00051 0.00051 2.02776 R3 2.02965 -0.00041 0.00000 -0.00047 -0.00047 2.02918 R4 2.59815 -0.00047 0.00000 0.00725 0.00715 2.60529 R5 2.03424 -0.00093 0.00000 -0.00025 -0.00025 2.03399 R6 4.29019 -0.00197 0.00000 -0.13022 -0.13027 4.15992 R7 2.02672 -0.00006 0.00000 0.00054 0.00054 2.02725 R8 2.03015 -0.00041 0.00000 -0.00072 -0.00072 2.02943 R9 2.59951 -0.00065 0.00000 0.00768 0.00777 2.60728 R10 2.02884 -0.00027 0.00000 -0.00038 -0.00038 2.02846 R11 2.02787 -0.00015 0.00000 0.00022 0.00022 2.02809 R12 2.60063 -0.00092 0.00000 0.00015 0.00028 2.60091 R13 2.03560 -0.00100 0.00000 -0.00062 -0.00062 2.03498 R14 2.02964 -0.00029 0.00000 -0.00041 -0.00041 2.02923 R15 2.02735 -0.00015 0.00000 0.00044 0.00044 2.02778 R16 4.28726 -0.00283 0.00000 -0.09732 -0.09727 4.18999 A1 2.10855 -0.00025 0.00000 -0.00434 -0.00472 2.10383 A2 2.08246 -0.00013 0.00000 -0.00152 -0.00145 2.08101 A3 2.01998 0.00004 0.00000 -0.00503 -0.00508 2.01490 A4 2.11522 0.00164 0.00000 -0.00082 -0.00096 2.11426 A5 2.06143 -0.00083 0.00000 -0.00156 -0.00168 2.05975 A6 2.06668 -0.00133 0.00000 -0.00468 -0.00476 2.06192 A7 1.72787 0.00164 0.00000 0.03504 0.03463 1.76250 A8 2.12104 -0.00030 0.00000 -0.00834 -0.00881 2.11223 A9 2.07369 -0.00012 0.00000 -0.00235 -0.00254 2.07115 A10 1.73834 0.00067 0.00000 0.00576 0.00606 1.74439 A11 1.58498 -0.00141 0.00000 -0.00236 -0.00228 1.58270 A12 2.02072 0.00002 0.00000 -0.00476 -0.00495 2.01577 A13 1.72498 0.00206 0.00000 0.03932 0.03920 1.76418 A14 1.57524 -0.00126 0.00000 -0.00249 -0.00228 1.57297 A15 1.75645 0.00011 0.00000 0.00229 0.00219 1.75864 A16 2.09948 -0.00034 0.00000 -0.00949 -0.00986 2.08962 A17 2.09337 -0.00008 0.00000 -0.00086 -0.00127 2.09210 A18 2.02150 0.00002 0.00000 -0.00584 -0.00602 2.01548 A19 2.14145 0.00111 0.00000 -0.01017 -0.01042 2.13103 A20 2.04959 -0.00075 0.00000 0.00031 0.00025 2.04984 A21 2.04950 -0.00084 0.00000 0.00205 0.00198 2.05148 A22 2.08943 -0.00001 0.00000 -0.00479 -0.00474 2.08469 A23 2.10217 -0.00036 0.00000 -0.00060 -0.00115 2.10102 A24 2.02310 -0.00004 0.00000 -0.00610 -0.00610 2.01700 A25 1.73311 0.00192 0.00000 0.02792 0.02755 1.76066 A26 1.74107 0.00062 0.00000 0.01020 0.01033 1.75140 A27 1.58934 -0.00181 0.00000 -0.01256 -0.01243 1.57691 A28 1.72117 0.00209 0.00000 0.03423 0.03419 1.75535 A29 1.60690 -0.00198 0.00000 -0.01992 -0.01981 1.58709 A30 1.72780 0.00084 0.00000 0.01306 0.01286 1.74066 D1 -3.14135 -0.00219 0.00000 -0.03082 -0.03100 3.11084 D2 0.30454 0.00003 0.00000 -0.00381 -0.00387 0.30067 D3 -0.41567 -0.00313 0.00000 -0.06184 -0.06184 -0.47751 D4 3.03022 -0.00091 0.00000 -0.03483 -0.03471 2.99551 D5 -1.30807 0.00450 0.00000 0.06265 0.06279 -1.24529 D6 3.10462 0.00266 0.00000 0.03435 0.03460 3.13922 D7 0.36641 0.00377 0.00000 0.07935 0.07932 0.44573 D8 1.52833 0.00237 0.00000 0.03609 0.03614 1.56448 D9 -0.34216 0.00052 0.00000 0.00778 0.00796 -0.33420 D10 -3.08037 0.00164 0.00000 0.05279 0.05268 -3.02769 D11 0.05502 -0.00036 0.00000 -0.00884 -0.00875 0.04627 D12 2.16234 -0.00074 0.00000 -0.01512 -0.01506 2.14727 D13 -2.08994 -0.00098 0.00000 -0.02138 -0.02149 -2.11143 D14 2.22470 0.00004 0.00000 -0.00496 -0.00473 2.21996 D15 -1.95117 -0.00034 0.00000 -0.01123 -0.01105 -1.96222 D16 0.07974 -0.00057 0.00000 -0.01750 -0.01748 0.06226 D17 -2.02817 -0.00015 0.00000 -0.00970 -0.00963 -2.03780 D18 0.07914 -0.00053 0.00000 -0.01597 -0.01595 0.06320 D19 2.11006 -0.00076 0.00000 -0.02224 -0.02237 2.08768 D20 1.25718 -0.00396 0.00000 -0.06148 -0.06156 1.19562 D21 -1.56654 -0.00206 0.00000 -0.03368 -0.03381 -1.60035 D22 -0.40976 -0.00364 0.00000 -0.08020 -0.08003 -0.48979 D23 3.04970 -0.00174 0.00000 -0.05240 -0.05227 2.99743 D24 3.13802 -0.00251 0.00000 -0.03328 -0.03328 3.10474 D25 0.31430 -0.00061 0.00000 -0.00548 -0.00552 0.30877 D26 0.40310 0.00304 0.00000 0.06572 0.06567 0.46877 D27 3.13984 0.00186 0.00000 0.03190 0.03188 -3.11146 D28 -3.05634 0.00115 0.00000 0.03763 0.03759 -3.01875 D29 -0.31960 -0.00002 0.00000 0.00381 0.00380 -0.31580 D30 1.26887 -0.00416 0.00000 -0.06057 -0.06065 1.20822 D31 -1.56842 -0.00194 0.00000 -0.03355 -0.03352 -1.60194 D32 0.02659 0.00022 0.00000 -0.00165 -0.00184 0.02475 D33 -2.07609 0.00035 0.00000 0.00267 0.00278 -2.07331 D34 2.17123 0.00068 0.00000 0.01121 0.01147 2.18270 D35 -2.13234 -0.00031 0.00000 -0.00905 -0.00942 -2.14176 D36 2.04818 -0.00019 0.00000 -0.00472 -0.00481 2.04337 D37 0.01231 0.00014 0.00000 0.00382 0.00389 0.01619 D38 2.12014 -0.00005 0.00000 -0.00247 -0.00275 2.11740 D39 0.01747 0.00007 0.00000 0.00185 0.00187 0.01934 D40 -2.01840 0.00040 0.00000 0.01039 0.01056 -2.00783 D41 -1.29656 0.00412 0.00000 0.06981 0.06981 -1.22675 D42 1.52718 0.00224 0.00000 0.04171 0.04173 1.56891 Item Value Threshold Converged? Maximum Force 0.004504 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 0.106334 0.001800 NO RMS Displacement 0.030657 0.001200 NO Predicted change in Energy=-3.206628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704646 2.714933 0.225014 2 6 0 1.410735 1.538386 0.111064 3 6 0 0.880280 0.449517 -0.547486 4 6 0 -0.675849 -0.183734 0.874952 5 6 0 -0.560064 0.790057 1.845486 6 6 0 -0.911757 2.100179 1.612642 7 1 0 1.115080 3.547181 0.763840 8 1 0 2.228436 1.371639 0.790818 9 1 0 0.101673 0.591406 2.671488 10 1 0 -1.656486 2.323142 0.871860 11 1 0 -0.784473 2.840621 2.378798 12 1 0 -0.023746 2.964001 -0.523614 13 1 0 1.432942 -0.465576 -0.637031 14 1 0 0.137720 0.617094 -1.305013 15 1 0 -1.420362 -0.084993 0.108027 16 1 0 -0.359274 -1.187552 1.084554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376884 0.000000 3 C 2.399940 1.378661 0.000000 4 C 3.275738 2.811238 2.201335 0.000000 5 C 2.816126 2.729884 2.813694 1.379714 0.000000 6 C 2.217249 2.822113 3.256107 2.411659 1.376344 7 H 1.073045 2.132788 3.371977 4.139988 3.402616 8 H 2.108675 1.076339 2.111609 3.295624 3.037482 9 H 3.295175 3.027571 3.314838 2.105451 1.076865 10 H 2.479285 3.256148 3.458351 2.691856 2.121423 11 H 2.621461 3.414289 4.129397 3.379360 2.130632 12 H 1.073794 2.119653 2.672164 3.505633 3.259801 13 H 3.374785 2.139160 1.072777 2.610082 3.422219 14 H 2.657690 2.115330 1.073929 2.460786 3.231480 15 H 3.516949 3.263508 2.451194 1.073417 2.127108 16 H 4.135229 3.392839 2.622983 1.073220 2.128444 6 7 8 9 10 6 C 0.000000 7 H 2.631036 0.000000 8 H 3.326707 2.444028 0.000000 9 H 2.103471 3.660972 2.944283 0.000000 10 H 1.073821 3.031752 4.000568 3.054291 0.000000 11 H 1.073057 2.591451 3.709071 2.435136 1.816330 12 H 2.469483 1.815092 3.055434 3.981660 2.241403 13 H 4.140259 4.262123 2.459049 3.719649 4.426993 14 H 3.437100 3.717633 3.054986 3.976747 3.296748 15 H 2.701393 4.477861 3.987695 3.057032 2.537382 16 H 3.375395 4.969333 3.651299 2.428070 3.748729 11 12 13 14 15 11 H 0.000000 12 H 3.002986 0.000000 13 H 4.994306 3.727842 0.000000 14 H 4.400565 2.478836 1.815482 0.000000 15 H 3.757656 3.412605 2.973433 2.217482 0.000000 16 H 4.252298 4.464771 2.587884 3.035420 1.815254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.135484 -1.181071 0.170085 2 6 0 1.363416 0.032902 -0.438294 3 6 0 1.073744 1.217833 0.204151 4 6 0 -1.127078 1.187739 0.167386 5 6 0 -1.365640 -0.033600 -0.428458 6 6 0 -1.081126 -1.223226 0.202545 7 1 0 1.338114 -2.097880 -0.349364 8 1 0 1.471929 0.049340 -1.509023 9 1 0 -1.470629 -0.051030 -1.500052 10 1 0 -1.082115 -1.265021 1.275552 11 1 0 -1.252138 -2.157167 -0.297414 12 1 0 1.158927 -1.243150 1.241827 13 1 0 1.254099 2.162690 -0.270788 14 1 0 1.068372 1.233769 1.277949 15 1 0 -1.148422 1.271207 1.237340 16 1 0 -1.330944 2.093772 -0.370522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5289853 3.6903915 2.3678099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2459198850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.600931450 A.U. after 14 cycles Convg = 0.3946D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001873508 -0.002253463 0.004706465 2 6 0.001119017 0.003724484 -0.007018922 3 6 -0.004413071 -0.003091962 0.006562846 4 6 0.007080939 0.002135892 -0.003444963 5 6 -0.006560826 -0.000090032 0.001011103 6 6 0.005321662 0.000023447 -0.001457415 7 1 -0.000200758 -0.000219327 0.000504915 8 1 0.001200260 0.000613580 -0.002244250 9 1 -0.002548067 -0.000555597 0.001047607 10 1 -0.001024455 -0.000121826 0.001172801 11 1 0.000189905 0.000097051 -0.000188471 12 1 0.001190372 0.000738255 -0.000614889 13 1 0.000303608 0.000026670 0.000732390 14 1 0.002059040 -0.000250906 -0.001926421 15 1 -0.001897400 -0.000658303 0.001747600 16 1 0.000053282 -0.000117964 -0.000590394 ------------------------------------------------------------------- Cartesian Forces: Max 0.007080939 RMS 0.002678527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003060850 RMS 0.000992258 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 9 10 11 Eigenvalues --- -0.19247 0.00646 0.01511 0.01535 0.01941 Eigenvalues --- 0.02184 0.03893 0.05064 0.05151 0.05996 Eigenvalues --- 0.06069 0.06293 0.06439 0.06687 0.07089 Eigenvalues --- 0.07870 0.08083 0.08117 0.08190 0.08703 Eigenvalues --- 0.09446 0.09561 0.14494 0.15100 0.15184 Eigenvalues --- 0.16352 0.18990 0.27161 0.34446 0.34450 Eigenvalues --- 0.34451 0.34454 0.34457 0.34459 0.34461 Eigenvalues --- 0.34478 0.34618 0.35729 0.37965 0.39906 Eigenvalues --- 0.40381 0.455401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16608 0.00714 0.00010 -0.12948 -0.01641 R6 R7 R8 R9 R10 1 0.60162 0.00493 0.00111 -0.12552 0.00257 R11 R12 R13 R14 R15 1 0.00373 0.12485 -0.02513 0.00246 0.00579 R16 A1 A2 A3 A4 1 -0.57105 -0.03906 -0.02154 -0.00553 0.01448 A5 A6 A7 A8 A9 1 0.00471 -0.01826 -0.10337 0.00768 0.02663 A10 A11 A12 A13 A14 1 0.04056 -0.03718 0.01029 -0.08828 -0.04180 A15 A16 A17 A18 A19 1 0.02855 0.01954 0.01494 0.01097 0.05413 A20 A21 A22 A23 A24 1 -0.01740 -0.03478 -0.02117 -0.02896 -0.00646 A25 A26 A27 A28 A29 1 0.13004 0.04117 -0.02251 0.09730 -0.01857 A30 D1 D2 D3 D4 1 0.05132 0.14939 0.14974 -0.01929 -0.01893 D5 D6 D7 D8 D9 1 0.08680 0.10599 -0.00908 0.09067 0.10986 D10 D11 D12 D13 D14 1 -0.00520 0.03018 0.03033 0.03537 0.01707 D15 D16 D17 D18 D19 1 0.01722 0.02226 0.02411 0.02425 0.02930 D20 D21 D22 D23 D24 1 -0.08924 -0.08811 0.00773 0.00885 -0.10801 D25 D26 D27 D28 D29 1 -0.10689 0.01132 -0.13634 0.01348 -0.13419 D30 D31 D32 D33 D34 1 0.02486 0.02521 -0.00099 0.01249 0.01753 D35 D36 D37 D38 D39 1 -0.01920 -0.00572 -0.00068 -0.01286 0.00063 D40 D41 D42 1 0.00566 -0.01897 -0.01681 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04894 0.16608 -0.00068 -0.19247 2 R2 0.00234 0.00714 -0.00051 0.00646 3 R3 0.00134 0.00010 -0.00728 0.01511 4 R4 -0.05008 -0.12948 0.00110 0.01535 5 R5 -0.00134 -0.01641 -0.00003 0.01941 6 R6 0.61026 0.60162 -0.00209 0.02184 7 R7 -0.00582 0.00493 -0.00002 0.03893 8 R8 -0.00472 0.00111 -0.00007 0.05064 9 R9 -0.05097 -0.12552 -0.00020 0.05151 10 R10 -0.00474 0.00257 0.00094 0.05996 11 R11 -0.00578 0.00373 -0.00011 0.06069 12 R12 0.03625 0.12485 -0.00013 0.06293 13 R13 -0.00128 -0.02513 -0.00037 0.06439 14 R14 0.00138 0.00246 -0.00018 0.06687 15 R15 0.00233 0.00579 -0.00086 0.07089 16 R16 -0.55170 -0.57105 0.00004 0.07870 17 A1 -0.04306 -0.03906 -0.00033 0.08083 18 A2 -0.00653 -0.02154 0.00037 0.08117 19 A3 -0.01533 -0.00553 0.00002 0.08190 20 A4 -0.05502 0.01448 -0.00020 0.08703 21 A5 0.02050 0.00471 0.00014 0.09446 22 A6 0.02970 -0.01826 0.00122 0.09561 23 A7 -0.08312 -0.10337 -0.00103 0.14494 24 A8 0.02612 0.00768 0.00008 0.15100 25 A9 0.01470 0.02663 -0.00013 0.15184 26 A10 -0.02174 0.04056 0.00132 0.16352 27 A11 -0.03274 -0.03718 0.00041 0.18990 28 A12 0.01944 0.01029 0.00338 0.27161 29 A13 -0.08347 -0.08828 -0.00008 0.34446 30 A14 -0.03733 -0.04180 -0.00010 0.34450 31 A15 -0.01635 0.02855 0.00004 0.34451 32 A16 0.02090 0.01954 0.00008 0.34454 33 A17 0.02027 0.01494 0.00000 0.34457 34 A18 0.01986 0.01097 0.00001 0.34459 35 A19 -0.00161 0.05413 -0.00001 0.34461 36 A20 0.00560 -0.01740 -0.00001 0.34478 37 A21 -0.00839 -0.03478 -0.00003 0.34618 38 A22 -0.00842 -0.02117 -0.00174 0.35729 39 A23 -0.03309 -0.02896 0.00036 0.37965 40 A24 -0.01527 -0.00646 0.00012 0.39906 41 A25 0.16034 0.13004 0.00114 0.40381 42 A26 0.02237 0.04117 -0.00219 0.45540 43 A27 -0.03823 -0.02251 0.000001000.00000 44 A28 0.11478 0.09730 0.000001000.00000 45 A29 -0.01924 -0.01857 0.000001000.00000 46 A30 0.03453 0.05132 0.000001000.00000 47 D1 0.13321 0.14939 0.000001000.00000 48 D2 0.14351 0.14974 0.000001000.00000 49 D3 -0.03477 -0.01929 0.000001000.00000 50 D4 -0.02447 -0.01893 0.000001000.00000 51 D5 0.09330 0.08680 0.000001000.00000 52 D6 0.16776 0.10599 0.000001000.00000 53 D7 0.01114 -0.00908 0.000001000.00000 54 D8 0.08126 0.09067 0.000001000.00000 55 D9 0.15573 0.10986 0.000001000.00000 56 D10 -0.00090 -0.00520 0.000001000.00000 57 D11 0.04453 0.03018 0.000001000.00000 58 D12 0.04765 0.03033 0.000001000.00000 59 D13 0.05847 0.03537 0.000001000.00000 60 D14 0.03608 0.01707 0.000001000.00000 61 D15 0.03921 0.01722 0.000001000.00000 62 D16 0.05003 0.02226 0.000001000.00000 63 D17 0.04718 0.02411 0.000001000.00000 64 D18 0.05031 0.02425 0.000001000.00000 65 D19 0.06113 0.02930 0.000001000.00000 66 D20 -0.10678 -0.08924 0.000001000.00000 67 D21 -0.09076 -0.08811 0.000001000.00000 68 D22 -0.01833 0.00773 0.000001000.00000 69 D23 -0.00230 0.00885 0.000001000.00000 70 D24 -0.17505 -0.10801 0.000001000.00000 71 D25 -0.15903 -0.10689 0.000001000.00000 72 D26 0.02503 0.01132 0.000001000.00000 73 D27 -0.12522 -0.13634 0.000001000.00000 74 D28 0.01161 0.01348 0.000001000.00000 75 D29 -0.13863 -0.13419 0.000001000.00000 76 D30 0.01252 0.02486 0.000001000.00000 77 D31 0.02283 0.02521 0.000001000.00000 78 D32 0.00061 -0.00099 0.000001000.00000 79 D33 -0.00106 0.01249 0.000001000.00000 80 D34 0.01480 0.01753 0.000001000.00000 81 D35 -0.01723 -0.01920 0.000001000.00000 82 D36 -0.01890 -0.00572 0.000001000.00000 83 D37 -0.00304 -0.00068 0.000001000.00000 84 D38 0.00416 -0.01286 0.000001000.00000 85 D39 0.00249 0.00063 0.000001000.00000 86 D40 0.01835 0.00566 0.000001000.00000 87 D41 -0.01813 -0.01897 0.000001000.00000 88 D42 -0.03154 -0.01681 0.000001000.00000 RFO step: Lambda0=2.420299463D-06 Lambda=-3.27630196D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.02551718 RMS(Int)= 0.00060189 Iteration 2 RMS(Cart)= 0.00087739 RMS(Int)= 0.00022926 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60193 -0.00057 0.00000 0.00143 0.00135 2.60328 R2 2.02776 0.00001 0.00000 0.00090 0.00090 2.02866 R3 2.02918 -0.00021 0.00000 -0.00017 -0.00017 2.02901 R4 2.60529 0.00039 0.00000 0.00754 0.00745 2.61274 R5 2.03399 -0.00060 0.00000 -0.00017 -0.00017 2.03381 R6 4.15992 -0.00130 0.00000 -0.10352 -0.10356 4.05636 R7 2.02725 0.00007 0.00000 0.00111 0.00111 2.02836 R8 2.02943 -0.00010 0.00000 0.00011 0.00011 2.02954 R9 2.60728 0.00018 0.00000 0.00726 0.00733 2.61461 R10 2.02846 0.00001 0.00000 0.00058 0.00058 2.02904 R11 2.02809 0.00001 0.00000 0.00076 0.00076 2.02885 R12 2.60091 -0.00107 0.00000 0.00134 0.00145 2.60236 R13 2.03498 -0.00066 0.00000 -0.00057 -0.00057 2.03441 R14 2.02923 -0.00012 0.00000 -0.00004 -0.00004 2.02919 R15 2.02778 -0.00005 0.00000 0.00078 0.00078 2.02856 R16 4.18999 0.00021 0.00000 -0.09267 -0.09262 4.09737 A1 2.10383 -0.00017 0.00000 -0.00679 -0.00727 2.09657 A2 2.08101 -0.00014 0.00000 -0.00327 -0.00345 2.07756 A3 2.01490 -0.00003 0.00000 -0.00720 -0.00739 2.00751 A4 2.11426 0.00128 0.00000 0.00024 0.00001 2.11427 A5 2.05975 -0.00066 0.00000 -0.00205 -0.00211 2.05764 A6 2.06192 -0.00098 0.00000 -0.00551 -0.00554 2.05638 A7 1.76250 0.00095 0.00000 0.02950 0.02906 1.79156 A8 2.11223 -0.00038 0.00000 -0.01309 -0.01362 2.09861 A9 2.07115 -0.00020 0.00000 -0.00281 -0.00343 2.06773 A10 1.74439 0.00065 0.00000 0.00970 0.01011 1.75451 A11 1.58270 -0.00002 0.00000 0.01513 0.01520 1.59789 A12 2.01577 -0.00012 0.00000 -0.00766 -0.00812 2.00765 A13 1.76418 0.00120 0.00000 0.03320 0.03300 1.79718 A14 1.57297 0.00012 0.00000 0.01588 0.01611 1.58907 A15 1.75864 0.00025 0.00000 0.00523 0.00532 1.76396 A16 2.08962 -0.00038 0.00000 -0.01090 -0.01168 2.07795 A17 2.09210 -0.00020 0.00000 -0.00467 -0.00517 2.08693 A18 2.01548 -0.00012 0.00000 -0.00877 -0.00919 2.00629 A19 2.13103 0.00101 0.00000 -0.00795 -0.00818 2.12285 A20 2.04984 -0.00058 0.00000 -0.00032 -0.00035 2.04950 A21 2.05148 -0.00072 0.00000 0.00120 0.00118 2.05265 A22 2.08469 -0.00006 0.00000 -0.00672 -0.00691 2.07778 A23 2.10102 -0.00024 0.00000 -0.00298 -0.00366 2.09737 A24 2.01700 -0.00010 0.00000 -0.00843 -0.00858 2.00842 A25 1.76066 0.00086 0.00000 0.02745 0.02706 1.78772 A26 1.75140 0.00045 0.00000 0.01284 0.01303 1.76443 A27 1.57691 -0.00060 0.00000 -0.00148 -0.00134 1.57557 A28 1.75535 0.00085 0.00000 0.03176 0.03161 1.78697 A29 1.58709 -0.00060 0.00000 -0.00764 -0.00749 1.57960 A30 1.74066 0.00063 0.00000 0.01674 0.01667 1.75733 D1 3.11084 -0.00143 0.00000 -0.02229 -0.02253 3.08831 D2 0.30067 -0.00002 0.00000 0.00365 0.00353 0.30421 D3 -0.47751 -0.00228 0.00000 -0.06776 -0.06772 -0.54524 D4 2.99551 -0.00087 0.00000 -0.04182 -0.04166 2.95385 D5 -1.24529 0.00259 0.00000 0.06183 0.06194 -1.18335 D6 3.13922 0.00128 0.00000 0.03451 0.03486 -3.10911 D7 0.44573 0.00306 0.00000 0.09573 0.09562 0.54135 D8 1.56448 0.00123 0.00000 0.03651 0.03653 1.60100 D9 -0.33420 -0.00008 0.00000 0.00918 0.00944 -0.32476 D10 -3.02769 0.00170 0.00000 0.07040 0.07020 -2.95748 D11 0.04627 -0.00024 0.00000 -0.01155 -0.01151 0.03476 D12 2.14727 -0.00047 0.00000 -0.01521 -0.01500 2.13227 D13 -2.11143 -0.00054 0.00000 -0.02031 -0.02032 -2.13175 D14 2.21996 -0.00009 0.00000 -0.01196 -0.01190 2.20806 D15 -1.96222 -0.00031 0.00000 -0.01561 -0.01538 -1.97761 D16 0.06226 -0.00039 0.00000 -0.02071 -0.02071 0.04156 D17 -2.03780 -0.00015 0.00000 -0.01577 -0.01590 -2.05370 D18 0.06320 -0.00038 0.00000 -0.01943 -0.01938 0.04381 D19 2.08768 -0.00045 0.00000 -0.02453 -0.02470 2.06298 D20 1.19562 -0.00210 0.00000 -0.05405 -0.05417 1.14146 D21 -1.60035 -0.00101 0.00000 -0.03114 -0.03125 -1.63159 D22 -0.48979 -0.00285 0.00000 -0.08978 -0.08954 -0.57933 D23 2.99743 -0.00176 0.00000 -0.06686 -0.06662 2.93080 D24 3.10474 -0.00107 0.00000 -0.02706 -0.02722 3.07752 D25 0.30877 0.00003 0.00000 -0.00415 -0.00430 0.30447 D26 0.46877 0.00216 0.00000 0.07119 0.07110 0.53987 D27 -3.11146 0.00112 0.00000 0.02231 0.02240 -3.08906 D28 -3.01875 0.00109 0.00000 0.04797 0.04785 -2.97090 D29 -0.31580 0.00005 0.00000 -0.00092 -0.00085 -0.31664 D30 1.20822 -0.00252 0.00000 -0.05427 -0.05437 1.15385 D31 -1.60194 -0.00110 0.00000 -0.02833 -0.02831 -1.63025 D32 0.02475 0.00011 0.00000 -0.00472 -0.00487 0.01988 D33 -2.07331 0.00020 0.00000 -0.00016 -0.00013 -2.07344 D34 2.18270 0.00035 0.00000 0.00824 0.00849 2.19119 D35 -2.14176 -0.00017 0.00000 -0.01161 -0.01193 -2.15369 D36 2.04337 -0.00008 0.00000 -0.00705 -0.00719 2.03618 D37 0.01619 0.00007 0.00000 0.00136 0.00143 0.01763 D38 2.11740 -0.00006 0.00000 -0.00518 -0.00536 2.11203 D39 0.01934 0.00003 0.00000 -0.00062 -0.00062 0.01872 D40 -2.00783 0.00018 0.00000 0.00778 0.00800 -1.99983 D41 -1.22675 0.00237 0.00000 0.06311 0.06317 -1.16359 D42 1.56891 0.00131 0.00000 0.03989 0.03992 1.60882 Item Value Threshold Converged? Maximum Force 0.003061 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.102798 0.001800 NO RMS Displacement 0.025507 0.001200 NO Predicted change in Energy=-1.658249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686611 2.708784 0.240634 2 6 0 1.411424 1.546720 0.092207 3 6 0 0.865651 0.437917 -0.527698 4 6 0 -0.656179 -0.173382 0.857200 5 6 0 -0.576590 0.787063 1.849943 6 6 0 -0.887001 2.106210 1.605146 7 1 0 1.108636 3.543408 0.767652 8 1 0 2.257064 1.394494 0.740304 9 1 0 0.047275 0.570830 2.700253 10 1 0 -1.630164 2.338387 0.865651 11 1 0 -0.770921 2.840439 2.379592 12 1 0 -0.046906 2.963757 -0.500840 13 1 0 1.432728 -0.469773 -0.609129 14 1 0 0.139080 0.590942 -1.303663 15 1 0 -1.411187 -0.079005 0.099615 16 1 0 -0.350022 -1.180493 1.068532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377598 0.000000 3 C 2.404001 1.382604 0.000000 4 C 3.238846 2.796239 2.146531 0.000000 5 C 2.806878 2.760238 2.802701 1.383592 0.000000 6 C 2.168235 2.807984 3.225525 2.410237 1.377109 7 H 1.073523 2.129477 3.373581 4.115474 3.407166 8 H 2.107926 1.076248 2.111610 3.310421 3.103202 9 H 3.321043 3.100834 3.332727 2.108446 1.076565 10 H 2.428020 3.236697 3.432535 2.694012 2.117889 11 H 2.591694 3.415914 4.111303 3.378455 2.129471 12 H 1.073704 2.118118 2.685768 3.472337 3.247266 13 H 3.373724 2.135081 1.073364 2.569339 3.415264 14 H 2.677666 2.116796 1.073985 2.426099 3.239734 15 H 3.491762 3.257325 2.417585 1.073722 2.123741 16 H 4.109318 3.390220 2.577801 1.073622 2.129134 6 7 8 9 10 6 C 0.000000 7 H 2.597980 0.000000 8 H 3.337609 2.436692 0.000000 9 H 2.104643 3.701034 3.066429 0.000000 10 H 1.073802 2.993778 4.002147 3.050217 0.000000 11 H 1.073467 2.573957 3.734530 2.433802 1.811732 12 H 2.424113 1.811172 3.051443 3.997745 2.182908 13 H 4.113374 4.255137 2.444584 3.735552 4.409314 14 H 3.436575 3.734628 3.051123 4.005019 3.299956 15 H 2.704914 4.462920 4.004715 3.051675 2.545299 16 H 3.373236 4.953126 3.679019 2.426415 3.749992 11 12 13 14 15 11 H 0.000000 12 H 2.972590 0.000000 13 H 4.974538 3.740344 0.000000 14 H 4.410749 2.511845 1.811358 0.000000 15 H 3.759174 3.388245 2.956834 2.195756 0.000000 16 H 4.250168 4.441803 2.549091 3.000751 1.810566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.102524 -1.189759 0.169043 2 6 0 1.377667 0.021337 -0.427046 3 6 0 1.056305 1.213661 0.194793 4 6 0 -1.089972 1.194163 0.168092 5 6 0 -1.382186 -0.024073 -0.419137 6 6 0 -1.065412 -1.215811 0.193926 7 1 0 1.314187 -2.105770 -0.349199 8 1 0 1.528856 0.035300 -1.492530 9 1 0 -1.536718 -0.036679 -1.484479 10 1 0 -1.061956 -1.265566 1.266569 11 1 0 -1.259045 -2.146863 -0.304050 12 1 0 1.120786 -1.259403 1.240330 13 1 0 1.250020 2.148547 -0.295689 14 1 0 1.071708 1.251811 1.267989 15 1 0 -1.123676 1.278824 1.237940 16 1 0 -1.297718 2.102693 -0.364900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5405129 3.7477255 2.3847257 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8614422027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602553063 A.U. after 12 cycles Convg = 0.3802D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001771943 -0.000478886 0.000401746 2 6 0.000012155 0.002465378 -0.003089845 3 6 -0.003029835 -0.002293645 0.004208324 4 6 0.004146645 0.000940172 -0.002697481 5 6 -0.002284231 0.000723413 0.000252516 6 6 -0.000012512 -0.001069931 0.001264591 7 1 -0.000237255 -0.000161404 0.000534517 8 1 0.000425911 0.000339791 -0.000921172 9 1 -0.001097152 -0.000091130 0.000422706 10 1 -0.000821385 -0.000036923 0.000766209 11 1 0.000407825 0.000061329 -0.000078441 12 1 0.000740586 0.000461827 -0.000574006 13 1 0.000388737 0.000086177 0.000054832 14 1 0.001033066 -0.000268462 -0.001201859 15 1 -0.001088454 -0.000436997 0.000746159 16 1 -0.000356044 -0.000240709 -0.000088796 ------------------------------------------------------------------- Cartesian Forces: Max 0.004208324 RMS 0.001410641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002559236 RMS 0.000585307 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 10 11 12 Eigenvalues --- -0.19243 0.00641 0.01472 0.01630 0.01952 Eigenvalues --- 0.02215 0.03999 0.04890 0.05199 0.05792 Eigenvalues --- 0.06259 0.06368 0.06493 0.06546 0.07131 Eigenvalues --- 0.07849 0.08140 0.08191 0.08254 0.08679 Eigenvalues --- 0.09700 0.09769 0.14576 0.14977 0.15382 Eigenvalues --- 0.16517 0.19224 0.27060 0.34446 0.34450 Eigenvalues --- 0.34451 0.34454 0.34457 0.34459 0.34461 Eigenvalues --- 0.34479 0.34618 0.35723 0.37943 0.39921 Eigenvalues --- 0.40352 0.455541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16571 0.00701 0.00009 -0.12992 -0.01644 R6 R7 R8 R9 R10 1 0.61978 0.00477 0.00108 -0.12638 0.00250 R11 R12 R13 R14 R15 1 0.00362 0.12379 -0.02510 0.00245 0.00566 R16 A1 A2 A3 A4 1 -0.55725 -0.04087 -0.02300 -0.00608 0.01484 A5 A6 A7 A8 A9 1 0.00529 -0.01800 -0.10779 0.01202 0.02988 A10 A11 A12 A13 A14 1 0.03789 -0.03827 0.01282 -0.09404 -0.04356 A15 A16 A17 A18 A19 1 0.02738 0.02458 0.01775 0.01366 0.05426 A20 A21 A22 A23 A24 1 -0.01697 -0.03426 -0.02153 -0.03111 -0.00687 A25 A26 A27 A28 A29 1 0.12454 0.04042 -0.02208 0.08982 -0.01646 A30 D1 D2 D3 D4 1 0.04977 0.15059 0.14763 -0.00918 -0.01214 D5 D6 D7 D8 D9 1 0.07594 0.09932 -0.02280 0.08350 0.10687 D10 D11 D12 D13 D14 1 -0.01525 0.03144 0.03030 0.03759 0.01880 D15 D16 D17 D18 D19 1 0.01765 0.02495 0.02807 0.02692 0.03422 D20 D21 D22 D23 D24 1 -0.08043 -0.08182 0.01961 0.01822 -0.10367 D25 D26 D27 D28 D29 1 -0.10505 0.00031 -0.13761 0.00522 -0.13269 D30 D31 D32 D33 D34 1 0.03124 0.02828 -0.00055 0.01367 0.01922 D35 D36 D37 D38 D39 1 -0.02058 -0.00636 -0.00081 -0.01352 0.00071 D40 D41 D42 1 0.00625 -0.02684 -0.02193 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04939 0.16571 -0.00314 -0.19243 2 R2 0.00244 0.00701 -0.00030 0.00641 3 R3 0.00139 0.00009 -0.00061 0.01472 4 R4 -0.04901 -0.12992 -0.00254 0.01630 5 R5 -0.00130 -0.01644 -0.00004 0.01952 6 R6 0.60738 0.61978 -0.00084 0.02215 7 R7 -0.00571 0.00477 -0.00008 0.03999 8 R8 -0.00465 0.00108 -0.00003 0.04890 9 R9 -0.05027 -0.12638 -0.00008 0.05199 10 R10 -0.00465 0.00250 0.00065 0.05792 11 R11 -0.00569 0.00362 -0.00007 0.06259 12 R12 0.03545 0.12379 -0.00008 0.06368 13 R13 -0.00126 -0.02510 0.00032 0.06493 14 R14 0.00143 0.00245 0.00013 0.06546 15 R15 0.00242 0.00566 -0.00035 0.07131 16 R16 -0.55548 -0.55725 0.00004 0.07849 17 A1 -0.04769 -0.04087 0.00012 0.08140 18 A2 -0.00864 -0.02300 0.00002 0.08191 19 A3 -0.01655 -0.00608 0.00009 0.08254 20 A4 -0.05404 0.01484 -0.00003 0.08679 21 A5 0.02067 0.00529 0.00055 0.09700 22 A6 0.02794 -0.01800 0.00066 0.09769 23 A7 -0.08190 -0.10779 0.00034 0.14576 24 A8 0.02848 0.01202 0.00006 0.14977 25 A9 0.01791 0.02988 -0.00022 0.15382 26 A10 -0.02294 0.03789 -0.00059 0.16517 27 A11 -0.03104 -0.03827 0.00008 0.19224 28 A12 0.02116 0.01282 0.00276 0.27060 29 A13 -0.08304 -0.09404 -0.00006 0.34446 30 A14 -0.03644 -0.04356 -0.00004 0.34450 31 A15 -0.01627 0.02738 0.00009 0.34451 32 A16 0.02458 0.02458 -0.00008 0.34454 33 A17 0.02262 0.01775 -0.00008 0.34457 34 A18 0.02143 0.01366 -0.00006 0.34459 35 A19 -0.00191 0.05426 -0.00002 0.34461 36 A20 0.00502 -0.01697 0.00029 0.34479 37 A21 -0.00805 -0.03426 0.00001 0.34618 38 A22 -0.01029 -0.02153 -0.00119 0.35723 39 A23 -0.03712 -0.03111 0.00007 0.37943 40 A24 -0.01672 -0.00687 0.00027 0.39921 41 A25 0.16209 0.12454 0.00084 0.40352 42 A26 0.02339 0.04042 -0.00086 0.45554 43 A27 -0.03819 -0.02208 0.000001000.00000 44 A28 0.11491 0.08982 0.000001000.00000 45 A29 -0.01840 -0.01646 0.000001000.00000 46 A30 0.03563 0.04977 0.000001000.00000 47 D1 0.13188 0.15059 0.000001000.00000 48 D2 0.14268 0.14763 0.000001000.00000 49 D3 -0.03735 -0.00918 0.000001000.00000 50 D4 -0.02654 -0.01214 0.000001000.00000 51 D5 0.09340 0.07594 0.000001000.00000 52 D6 0.16669 0.09932 0.000001000.00000 53 D7 0.01457 -0.02280 0.000001000.00000 54 D8 0.08118 0.08350 0.000001000.00000 55 D9 0.15447 0.10687 0.000001000.00000 56 D10 0.00235 -0.01525 0.000001000.00000 57 D11 0.04387 0.03144 0.000001000.00000 58 D12 0.04641 0.03030 0.000001000.00000 59 D13 0.05829 0.03759 0.000001000.00000 60 D14 0.03470 0.01880 0.000001000.00000 61 D15 0.03724 0.01765 0.000001000.00000 62 D16 0.04912 0.02495 0.000001000.00000 63 D17 0.04681 0.02807 0.000001000.00000 64 D18 0.04935 0.02692 0.000001000.00000 65 D19 0.06123 0.03422 0.000001000.00000 66 D20 -0.10739 -0.08043 0.000001000.00000 67 D21 -0.09070 -0.08182 0.000001000.00000 68 D22 -0.02237 0.01961 0.000001000.00000 69 D23 -0.00568 0.01822 0.000001000.00000 70 D24 -0.17483 -0.10367 0.000001000.00000 71 D25 -0.15814 -0.10505 0.000001000.00000 72 D26 0.02729 0.00031 0.000001000.00000 73 D27 -0.12379 -0.13761 0.000001000.00000 74 D28 0.01320 0.00522 0.000001000.00000 75 D29 -0.13787 -0.13269 0.000001000.00000 76 D30 0.01034 0.03124 0.000001000.00000 77 D31 0.02115 0.02828 0.000001000.00000 78 D32 0.00013 -0.00055 0.000001000.00000 79 D33 -0.00019 0.01367 0.000001000.00000 80 D34 0.01726 0.01922 0.000001000.00000 81 D35 -0.02021 -0.02058 0.000001000.00000 82 D36 -0.02052 -0.00636 0.000001000.00000 83 D37 -0.00307 -0.00081 0.000001000.00000 84 D38 0.00281 -0.01352 0.000001000.00000 85 D39 0.00249 0.00071 0.000001000.00000 86 D40 0.01994 0.00625 0.000001000.00000 87 D41 -0.01568 -0.02684 0.000001000.00000 88 D42 -0.02976 -0.02193 0.000001000.00000 RFO step: Lambda0=5.135633706D-05 Lambda=-5.09514283D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01392137 RMS(Int)= 0.00017909 Iteration 2 RMS(Cart)= 0.00022624 RMS(Int)= 0.00008620 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60328 -0.00071 0.00000 0.00432 0.00431 2.60759 R2 2.02866 0.00004 0.00000 0.00091 0.00091 2.02957 R3 2.02901 0.00000 0.00000 0.00036 0.00036 2.02937 R4 2.61274 0.00093 0.00000 0.00358 0.00356 2.61631 R5 2.03381 -0.00027 0.00000 -0.00027 -0.00027 2.03354 R6 4.05636 -0.00135 0.00000 -0.03099 -0.03099 4.02537 R7 2.02836 0.00013 0.00000 0.00119 0.00119 2.02956 R8 2.02954 0.00013 0.00000 0.00094 0.00094 2.03048 R9 2.61461 0.00085 0.00000 0.00298 0.00300 2.61761 R10 2.02904 0.00020 0.00000 0.00134 0.00134 2.03038 R11 2.02885 0.00011 0.00000 0.00099 0.00099 2.02985 R12 2.60236 -0.00076 0.00000 0.00375 0.00376 2.60612 R13 2.03441 -0.00028 0.00000 -0.00058 -0.00058 2.03383 R14 2.02919 0.00003 0.00000 0.00049 0.00049 2.02968 R15 2.02856 0.00003 0.00000 0.00084 0.00084 2.02940 R16 4.09737 0.00256 0.00000 -0.05153 -0.05153 4.04584 A1 2.09657 0.00004 0.00000 -0.00539 -0.00559 2.09098 A2 2.07756 -0.00009 0.00000 -0.00397 -0.00416 2.07341 A3 2.00751 -0.00005 0.00000 -0.00592 -0.00608 2.00143 A4 2.11427 0.00109 0.00000 0.00363 0.00350 2.11777 A5 2.05764 -0.00056 0.00000 -0.00279 -0.00277 2.05487 A6 2.05638 -0.00069 0.00000 -0.00503 -0.00501 2.05137 A7 1.79156 0.00050 0.00000 0.01215 0.01197 1.80354 A8 2.09861 -0.00028 0.00000 -0.00972 -0.00983 2.08879 A9 2.06773 -0.00010 0.00000 0.00048 0.00027 2.06799 A10 1.75451 0.00030 0.00000 0.00610 0.00624 1.76075 A11 1.59789 0.00029 0.00000 0.01256 0.01257 1.61046 A12 2.00765 -0.00016 0.00000 -0.00564 -0.00581 2.00184 A13 1.79718 0.00044 0.00000 0.01170 0.01158 1.80876 A14 1.58907 0.00044 0.00000 0.01390 0.01394 1.60302 A15 1.76396 0.00017 0.00000 0.00297 0.00305 1.76701 A16 2.07795 -0.00015 0.00000 -0.00380 -0.00400 2.07395 A17 2.08693 -0.00021 0.00000 -0.00466 -0.00476 2.08218 A18 2.00629 -0.00016 0.00000 -0.00575 -0.00589 2.00040 A19 2.12285 0.00095 0.00000 -0.00006 -0.00012 2.12273 A20 2.04950 -0.00045 0.00000 -0.00121 -0.00121 2.04829 A21 2.05265 -0.00058 0.00000 -0.00125 -0.00124 2.05141 A22 2.07778 -0.00002 0.00000 -0.00468 -0.00484 2.07293 A23 2.09737 -0.00005 0.00000 -0.00435 -0.00461 2.09276 A24 2.00842 -0.00008 0.00000 -0.00654 -0.00670 2.00171 A25 1.78772 -0.00012 0.00000 0.01593 0.01577 1.80350 A26 1.76443 0.00020 0.00000 0.00896 0.00907 1.77350 A27 1.57557 0.00014 0.00000 0.00683 0.00688 1.58245 A28 1.78697 -0.00019 0.00000 0.01582 0.01570 1.80267 A29 1.57960 0.00025 0.00000 0.00443 0.00449 1.58409 A30 1.75733 0.00028 0.00000 0.01213 0.01219 1.76952 D1 3.08831 -0.00095 0.00000 -0.00640 -0.00652 3.08179 D2 0.30421 -0.00031 0.00000 0.00779 0.00772 0.31193 D3 -0.54524 -0.00119 0.00000 -0.04257 -0.04253 -0.58776 D4 2.95385 -0.00054 0.00000 -0.02837 -0.02829 2.92556 D5 -1.18335 0.00087 0.00000 0.03686 0.03688 -1.14647 D6 -3.10911 0.00027 0.00000 0.02514 0.02525 -3.08385 D7 0.54135 0.00147 0.00000 0.05891 0.05888 0.60023 D8 1.60100 0.00025 0.00000 0.02312 0.02310 1.62410 D9 -0.32476 -0.00035 0.00000 0.01140 0.01148 -0.31328 D10 -2.95748 0.00085 0.00000 0.04517 0.04510 -2.91238 D11 0.03476 -0.00019 0.00000 -0.01108 -0.01109 0.02367 D12 2.13227 -0.00015 0.00000 -0.00935 -0.00930 2.12297 D13 -2.13175 -0.00020 0.00000 -0.01177 -0.01175 -2.14350 D14 2.20806 -0.00018 0.00000 -0.01465 -0.01468 2.19338 D15 -1.97761 -0.00015 0.00000 -0.01292 -0.01289 -1.99049 D16 0.04156 -0.00019 0.00000 -0.01534 -0.01534 0.02622 D17 -2.05370 -0.00025 0.00000 -0.01694 -0.01700 -2.07070 D18 0.04381 -0.00021 0.00000 -0.01521 -0.01520 0.02861 D19 2.06298 -0.00025 0.00000 -0.01763 -0.01766 2.04532 D20 1.14146 -0.00048 0.00000 -0.02331 -0.02335 1.11811 D21 -1.63159 -0.00012 0.00000 -0.01532 -0.01533 -1.64692 D22 -0.57933 -0.00121 0.00000 -0.04559 -0.04555 -0.62488 D23 2.93080 -0.00085 0.00000 -0.03760 -0.03753 2.89327 D24 3.07752 -0.00007 0.00000 -0.01365 -0.01373 3.06379 D25 0.30447 0.00029 0.00000 -0.00566 -0.00571 0.29876 D26 0.53987 0.00104 0.00000 0.04277 0.04272 0.58259 D27 -3.08906 0.00066 0.00000 0.00539 0.00549 -3.08356 D28 -2.97090 0.00071 0.00000 0.03477 0.03469 -2.93621 D29 -0.31664 0.00033 0.00000 -0.00260 -0.00253 -0.31917 D30 1.15385 -0.00113 0.00000 -0.02631 -0.02637 1.12748 D31 -1.63025 -0.00048 0.00000 -0.01211 -0.01213 -1.64238 D32 0.01988 0.00006 0.00000 -0.00568 -0.00570 0.01417 D33 -2.07344 0.00005 0.00000 -0.00415 -0.00415 -2.07759 D34 2.19119 0.00005 0.00000 0.00037 0.00044 2.19163 D35 -2.15369 -0.00001 0.00000 -0.00959 -0.00967 -2.16336 D36 2.03618 -0.00002 0.00000 -0.00806 -0.00811 2.02807 D37 0.01763 -0.00002 0.00000 -0.00354 -0.00353 0.01410 D38 2.11203 -0.00001 0.00000 -0.00592 -0.00594 2.10609 D39 0.01872 -0.00003 0.00000 -0.00440 -0.00439 0.01433 D40 -1.99983 -0.00003 0.00000 0.00013 0.00020 -1.99964 D41 -1.16359 0.00086 0.00000 0.02959 0.02964 -1.13395 D42 1.60882 0.00052 0.00000 0.02159 0.02161 1.63044 Item Value Threshold Converged? Maximum Force 0.002559 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.053990 0.001800 NO RMS Displacement 0.013922 0.001200 NO Predicted change in Energy=-2.357726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675240 2.707007 0.249561 2 6 0 1.410916 1.551994 0.079881 3 6 0 0.863456 0.431313 -0.521096 4 6 0 -0.652382 -0.170053 0.849326 5 6 0 -0.585909 0.785673 1.849772 6 6 0 -0.873054 2.111817 1.603179 7 1 0 1.106146 3.543042 0.768067 8 1 0 2.270013 1.408057 0.711734 9 1 0 0.019069 0.559293 2.710636 10 1 0 -1.623324 2.351142 0.872819 11 1 0 -0.761153 2.838424 2.385997 12 1 0 -0.056221 2.968089 -0.492097 13 1 0 1.442347 -0.470553 -0.591732 14 1 0 0.151448 0.570987 -1.313593 15 1 0 -1.415369 -0.081447 0.098063 16 1 0 -0.351722 -1.178485 1.064881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379878 0.000000 3 C 2.410005 1.384490 0.000000 4 C 3.224868 2.795477 2.130132 0.000000 5 C 2.800482 2.776161 2.801294 1.385180 0.000000 6 C 2.140969 2.801849 3.217469 2.413280 1.379100 7 H 1.074004 2.128558 3.376937 4.109270 3.411191 8 H 2.108121 1.076106 2.110048 3.324117 3.136684 9 H 3.331685 3.137445 3.342673 2.108854 1.076259 10 H 2.408005 3.236356 3.436979 2.701797 2.116923 11 H 2.577762 3.419204 4.109104 3.379959 2.128857 12 H 1.073897 2.117775 2.698496 3.464500 3.244666 13 H 3.375369 2.131372 1.073995 2.560241 3.413630 14 H 2.698219 2.119057 1.074484 2.423531 3.255252 15 H 3.488419 3.264406 2.416469 1.074429 2.123296 16 H 4.100786 3.395973 2.565820 1.074148 2.128101 6 7 8 9 10 6 C 0.000000 7 H 2.581288 0.000000 8 H 3.341979 2.432267 0.000000 9 H 2.105392 3.722643 3.127740 0.000000 10 H 1.074061 2.980202 4.009168 3.047253 0.000000 11 H 1.073911 2.569239 3.746609 2.430756 1.808450 12 H 2.406366 1.808226 3.048651 4.008174 2.167817 13 H 4.104552 4.251004 2.431713 3.740580 4.416471 14 H 3.454174 3.752048 3.048106 4.026422 3.331541 15 H 2.714753 4.465855 4.022096 3.048557 2.561441 16 H 3.374557 4.950383 3.699785 2.421955 3.756611 11 12 13 14 15 11 H 0.000000 12 H 2.966002 0.000000 13 H 4.967053 3.752318 0.000000 14 H 4.434081 2.542455 1.808952 0.000000 15 H 3.766734 3.390462 2.965427 2.207568 0.000000 16 H 4.248357 4.439096 2.542483 2.995158 1.808197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.078012 -1.200789 0.169846 2 6 0 1.386438 0.008566 -0.418712 3 6 0 1.058760 1.209070 0.188107 4 6 0 -1.071288 1.203433 0.169987 5 6 0 -1.389643 -0.011953 -0.413288 6 6 0 -1.062869 -1.209773 0.187016 7 1 0 1.293930 -2.116793 -0.347646 8 1 0 1.559661 0.018956 -1.480733 9 1 0 -1.567836 -0.019606 -1.474665 10 1 0 -1.068297 -1.268977 1.259431 11 1 0 -1.275027 -2.135423 -0.314426 12 1 0 1.099432 -1.275232 1.240946 13 1 0 1.263408 2.133997 -0.317950 14 1 0 1.092094 1.267137 1.260503 15 1 0 -1.115238 1.291959 1.239861 16 1 0 -1.278585 2.112654 -0.363060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368235 3.7674499 2.3855358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9395830077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602766053 A.U. after 11 cycles Convg = 0.9627D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002582787 0.000148523 -0.001686901 2 6 -0.000795774 0.000664365 -0.001059381 3 6 -0.000994512 -0.000439300 0.002114627 4 6 0.001545902 0.000777588 -0.000803939 5 6 -0.000211887 -0.000010017 -0.000496145 6 6 -0.002201990 -0.001194535 0.001502867 7 1 -0.000311902 -0.000303989 0.000637039 8 1 0.000117264 0.000210023 -0.000024706 9 1 -0.000090758 0.000091726 0.000180342 10 1 -0.000437863 0.000006991 0.000349056 11 1 0.000685739 0.000006691 -0.000151214 12 1 0.000276750 0.000211249 -0.000356979 13 1 0.000121296 0.000127945 -0.000093137 14 1 -0.000099910 -0.000366834 0.000053875 15 1 0.000150991 0.000143653 -0.000069893 16 1 -0.000336134 -0.000074080 -0.000095512 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582787 RMS 0.000816203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002336797 RMS 0.000376833 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 11 12 13 Eigenvalues --- -0.19091 0.00612 0.01414 0.01681 0.01957 Eigenvalues --- 0.02230 0.04048 0.04830 0.05238 0.05685 Eigenvalues --- 0.06262 0.06416 0.06552 0.06587 0.07137 Eigenvalues --- 0.07836 0.08164 0.08228 0.08274 0.08683 Eigenvalues --- 0.09824 0.09876 0.14581 0.14933 0.15480 Eigenvalues --- 0.16624 0.19356 0.26962 0.34446 0.34450 Eigenvalues --- 0.34451 0.34454 0.34457 0.34459 0.34461 Eigenvalues --- 0.34480 0.34618 0.35718 0.37935 0.39947 Eigenvalues --- 0.40346 0.455701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16416 0.00664 -0.00003 -0.13148 -0.01651 R6 R7 R8 R9 R10 1 0.64237 0.00433 0.00079 -0.12800 0.00206 R11 R12 R13 R14 R15 1 0.00326 0.12196 -0.02505 0.00230 0.00532 R16 A1 A2 A3 A4 1 -0.53196 -0.04033 -0.02289 -0.00450 0.01478 A5 A6 A7 A8 A9 1 0.00628 -0.01677 -0.11430 0.01796 0.03200 A10 A11 A12 A13 A14 1 0.03399 -0.04348 0.01651 -0.10112 -0.04967 A15 A16 A17 A18 A19 1 0.02548 0.02901 0.02098 0.01741 0.05500 A20 A21 A22 A23 A24 1 -0.01663 -0.03392 -0.02057 -0.03070 -0.00500 A25 A26 A27 A28 A29 1 0.11665 0.03704 -0.02490 0.08074 -0.01733 A30 D1 D2 D3 D4 1 0.04478 0.15281 0.14346 0.01090 0.00155 D5 D6 D7 D8 D9 1 0.05726 0.08665 -0.05137 0.07128 0.10067 D10 D11 D12 D13 D14 1 -0.03735 0.03660 0.03392 0.04343 0.02549 D15 D16 D17 D18 D19 1 0.02280 0.03231 0.03698 0.03429 0.04381 D20 D21 D22 D23 D24 1 -0.06801 -0.07326 0.04201 0.03676 -0.09685 D25 D26 D27 D28 D29 1 -0.10210 -0.02065 -0.13990 -0.01179 -0.13104 D30 D31 D32 D33 D34 1 0.04290 0.03355 0.00189 0.01593 0.02009 D35 D36 D37 D38 D39 1 -0.01776 -0.00372 0.00044 -0.01142 0.00262 D40 D41 D42 1 0.00678 -0.04115 -0.03229 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04991 0.16416 -0.00292 -0.19091 2 R2 0.00258 0.00664 -0.00007 0.00612 3 R3 0.00151 -0.00003 -0.00006 0.01414 4 R4 -0.04830 -0.13148 0.00012 0.01681 5 R5 -0.00122 -0.01651 0.00000 0.01957 6 R6 0.60893 0.64237 0.00006 0.02230 7 R7 -0.00554 0.00433 0.00013 0.04048 8 R8 -0.00450 0.00079 0.00055 0.04830 9 R9 -0.04964 -0.12800 -0.00008 0.05238 10 R10 -0.00448 0.00206 0.00036 0.05685 11 R11 -0.00553 0.00326 0.00013 0.06262 12 R12 0.03518 0.12196 0.00003 0.06416 13 R13 -0.00120 -0.02505 0.00052 0.06552 14 R14 0.00156 0.00230 0.00023 0.06587 15 R15 0.00256 0.00532 0.00015 0.07137 16 R16 -0.55581 -0.53196 0.00005 0.07836 17 A1 -0.05089 -0.04033 0.00017 0.08164 18 A2 -0.01085 -0.02289 0.00056 0.08228 19 A3 -0.01762 -0.00450 0.00004 0.08274 20 A4 -0.05349 0.01478 -0.00007 0.08683 21 A5 0.02104 0.00628 0.00028 0.09824 22 A6 0.02694 -0.01677 -0.00016 0.09876 23 A7 -0.08222 -0.11430 0.00013 0.14581 24 A8 0.02947 0.01796 -0.00003 0.14933 25 A9 0.01979 0.03200 -0.00004 0.15480 26 A10 -0.02359 0.03399 -0.00025 0.16624 27 A11 -0.02889 -0.04348 -0.00006 0.19356 28 A12 0.02213 0.01651 0.00091 0.26962 29 A13 -0.08388 -0.10112 0.00005 0.34446 30 A14 -0.03478 -0.04967 0.00012 0.34450 31 A15 -0.01616 0.02548 -0.00005 0.34451 32 A16 0.02666 0.02901 -0.00005 0.34454 33 A17 0.02341 0.02098 -0.00003 0.34457 34 A18 0.02227 0.01741 -0.00001 0.34459 35 A19 -0.00193 0.05500 0.00001 0.34461 36 A20 0.00482 -0.01663 -0.00003 0.34480 37 A21 -0.00773 -0.03392 0.00000 0.34618 38 A22 -0.01229 -0.02057 -0.00010 0.35718 39 A23 -0.03953 -0.03070 -0.00001 0.37935 40 A24 -0.01800 -0.00500 -0.00050 0.39947 41 A25 0.16246 0.11665 -0.00022 0.40346 42 A26 0.02441 0.03704 -0.00119 0.45570 43 A27 -0.03724 -0.02490 0.000001000.00000 44 A28 0.11381 0.08074 0.000001000.00000 45 A29 -0.01675 -0.01733 0.000001000.00000 46 A30 0.03678 0.04478 0.000001000.00000 47 D1 0.13216 0.15281 0.000001000.00000 48 D2 0.14249 0.14346 0.000001000.00000 49 D3 -0.03773 0.01090 0.000001000.00000 50 D4 -0.02741 0.00155 0.000001000.00000 51 D5 0.09162 0.05726 0.000001000.00000 52 D6 0.16472 0.08665 0.000001000.00000 53 D7 0.01523 -0.05137 0.000001000.00000 54 D8 0.08016 0.07128 0.000001000.00000 55 D9 0.15325 0.10067 0.000001000.00000 56 D10 0.00376 -0.03735 0.000001000.00000 57 D11 0.04360 0.03660 0.000001000.00000 58 D12 0.04601 0.03392 0.000001000.00000 59 D13 0.05859 0.04343 0.000001000.00000 60 D14 0.03374 0.02549 0.000001000.00000 61 D15 0.03615 0.02280 0.000001000.00000 62 D16 0.04873 0.03231 0.000001000.00000 63 D17 0.04654 0.03698 0.000001000.00000 64 D18 0.04895 0.03429 0.000001000.00000 65 D19 0.06153 0.04381 0.000001000.00000 66 D20 -0.10566 -0.06801 0.000001000.00000 67 D21 -0.08966 -0.07326 0.000001000.00000 68 D22 -0.02293 0.04201 0.000001000.00000 69 D23 -0.00693 0.03676 0.000001000.00000 70 D24 -0.17307 -0.09685 0.000001000.00000 71 D25 -0.15707 -0.10210 0.000001000.00000 72 D26 0.02725 -0.02065 0.000001000.00000 73 D27 -0.12415 -0.13990 0.000001000.00000 74 D28 0.01380 -0.01179 0.000001000.00000 75 D29 -0.13759 -0.13104 0.000001000.00000 76 D30 0.01052 0.04290 0.000001000.00000 77 D31 0.02084 0.03355 0.000001000.00000 78 D32 -0.00051 0.00189 0.000001000.00000 79 D33 -0.00022 0.01593 0.000001000.00000 80 D34 0.01803 0.02009 0.000001000.00000 81 D35 -0.02199 -0.01776 0.000001000.00000 82 D36 -0.02171 -0.00372 0.000001000.00000 83 D37 -0.00345 0.00044 0.000001000.00000 84 D38 0.00208 -0.01142 0.000001000.00000 85 D39 0.00237 0.00262 0.000001000.00000 86 D40 0.02062 0.00678 0.000001000.00000 87 D41 -0.01609 -0.04115 0.000001000.00000 88 D42 -0.02953 -0.03229 0.000001000.00000 RFO step: Lambda0=4.475388039D-05 Lambda=-2.94908571D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265816 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60759 -0.00092 0.00000 0.00158 0.00158 2.60917 R2 2.02957 -0.00005 0.00000 0.00000 0.00000 2.02957 R3 2.02937 0.00011 0.00000 0.00038 0.00038 2.02975 R4 2.61631 -0.00023 0.00000 -0.00291 -0.00291 2.61340 R5 2.03354 0.00005 0.00000 0.00010 0.00010 2.03365 R6 4.02537 -0.00136 0.00000 0.01613 0.01613 4.04150 R7 2.02956 -0.00004 0.00000 -0.00003 -0.00003 2.02953 R8 2.03048 -0.00002 0.00000 0.00000 0.00000 2.03048 R9 2.61761 -0.00032 0.00000 -0.00353 -0.00353 2.61408 R10 2.03038 -0.00005 0.00000 -0.00008 -0.00008 2.03030 R11 2.02985 -0.00004 0.00000 -0.00005 -0.00005 2.02979 R12 2.60612 -0.00052 0.00000 0.00184 0.00184 2.60796 R13 2.03383 0.00007 0.00000 0.00003 0.00003 2.03386 R14 2.02968 0.00007 0.00000 0.00028 0.00028 2.02996 R15 2.02940 -0.00003 0.00000 0.00004 0.00004 2.02944 R16 4.04584 0.00234 0.00000 -0.00246 -0.00246 4.04338 A1 2.09098 0.00010 0.00000 -0.00137 -0.00138 2.08960 A2 2.07341 0.00001 0.00000 -0.00039 -0.00040 2.07301 A3 2.00143 0.00002 0.00000 -0.00021 -0.00021 2.00122 A4 2.11777 0.00038 0.00000 0.00144 0.00144 2.11921 A5 2.05487 -0.00024 0.00000 -0.00116 -0.00116 2.05371 A6 2.05137 -0.00020 0.00000 -0.00065 -0.00065 2.05072 A7 1.80354 0.00042 0.00000 -0.00122 -0.00123 1.80231 A8 2.08879 -0.00008 0.00000 0.00043 0.00043 2.08922 A9 2.06799 0.00007 0.00000 0.00244 0.00243 2.07042 A10 1.76075 -0.00009 0.00000 -0.00053 -0.00052 1.76022 A11 1.61046 -0.00025 0.00000 -0.00509 -0.00508 1.60538 A12 2.00184 -0.00005 0.00000 0.00065 0.00064 2.00248 A13 1.80876 0.00022 0.00000 -0.00312 -0.00312 1.80564 A14 1.60302 -0.00010 0.00000 -0.00399 -0.00399 1.59903 A15 1.76701 -0.00006 0.00000 -0.00102 -0.00102 1.76599 A16 2.07395 0.00008 0.00000 0.00223 0.00222 2.07617 A17 2.08218 -0.00009 0.00000 0.00086 0.00085 2.08303 A18 2.00040 -0.00003 0.00000 0.00121 0.00120 2.00160 A19 2.12273 0.00026 0.00000 0.00134 0.00134 2.12407 A20 2.04829 -0.00014 0.00000 -0.00026 -0.00026 2.04802 A21 2.05141 -0.00013 0.00000 -0.00086 -0.00086 2.05055 A22 2.07293 0.00004 0.00000 0.00041 0.00040 2.07333 A23 2.09276 0.00003 0.00000 -0.00221 -0.00221 2.09055 A24 2.00171 0.00001 0.00000 -0.00015 -0.00015 2.00156 A25 1.80350 -0.00036 0.00000 0.00151 0.00151 1.80501 A26 1.77350 -0.00008 0.00000 -0.00098 -0.00098 1.77252 A27 1.58245 0.00021 0.00000 0.00356 0.00355 1.58600 A28 1.80267 -0.00037 0.00000 0.00053 0.00053 1.80320 A29 1.58409 0.00033 0.00000 0.00421 0.00421 1.58830 A30 1.76952 -0.00009 0.00000 -0.00050 -0.00050 1.76903 D1 3.08179 -0.00073 0.00000 -0.00028 -0.00028 3.08151 D2 0.31193 -0.00053 0.00000 0.00100 0.00099 0.31292 D3 -0.58776 -0.00046 0.00000 -0.00444 -0.00444 -0.59220 D4 2.92556 -0.00025 0.00000 -0.00316 -0.00316 2.92240 D5 -1.14647 0.00005 0.00000 0.00295 0.00295 -1.14352 D6 -3.08385 -0.00010 0.00000 0.00425 0.00426 -3.07960 D7 0.60023 0.00003 0.00000 -0.00299 -0.00300 0.59723 D8 1.62410 -0.00016 0.00000 0.00157 0.00157 1.62567 D9 -0.31328 -0.00031 0.00000 0.00288 0.00288 -0.31040 D10 -2.91238 -0.00018 0.00000 -0.00437 -0.00437 -2.91675 D11 0.02367 -0.00016 0.00000 -0.00296 -0.00296 0.02071 D12 2.12297 -0.00006 0.00000 -0.00238 -0.00238 2.12059 D13 -2.14350 -0.00013 0.00000 -0.00221 -0.00221 -2.14571 D14 2.19338 -0.00012 0.00000 -0.00319 -0.00319 2.19019 D15 -1.99049 -0.00002 0.00000 -0.00261 -0.00261 -1.99310 D16 0.02622 -0.00009 0.00000 -0.00244 -0.00244 0.02378 D17 -2.07070 -0.00024 0.00000 -0.00378 -0.00378 -2.07448 D18 0.02861 -0.00014 0.00000 -0.00320 -0.00320 0.02541 D19 2.04532 -0.00021 0.00000 -0.00303 -0.00303 2.04229 D20 1.11811 0.00014 0.00000 0.00229 0.00228 1.12040 D21 -1.64692 0.00021 0.00000 0.00184 0.00184 -1.64508 D22 -0.62488 0.00009 0.00000 0.00816 0.00816 -0.61672 D23 2.89327 0.00016 0.00000 0.00772 0.00772 2.90100 D24 3.06379 0.00018 0.00000 -0.00075 -0.00076 3.06303 D25 0.29876 0.00025 0.00000 -0.00119 -0.00120 0.29756 D26 0.58259 0.00038 0.00000 0.00339 0.00339 0.58598 D27 -3.08356 0.00055 0.00000 -0.00074 -0.00074 -3.08430 D28 -2.93621 0.00031 0.00000 0.00395 0.00395 -2.93225 D29 -0.31917 0.00049 0.00000 -0.00017 -0.00017 -0.31934 D30 1.12748 -0.00042 0.00000 0.00054 0.00054 1.12802 D31 -1.64238 -0.00022 0.00000 0.00182 0.00181 -1.64057 D32 0.01417 0.00003 0.00000 -0.00124 -0.00125 0.01293 D33 -2.07759 -0.00005 0.00000 -0.00292 -0.00293 -2.08051 D34 2.19163 -0.00013 0.00000 -0.00368 -0.00368 2.18795 D35 -2.16336 0.00011 0.00000 0.00008 0.00007 -2.16328 D36 2.02807 0.00002 0.00000 -0.00160 -0.00161 2.02646 D37 0.01410 -0.00005 0.00000 -0.00236 -0.00236 0.01174 D38 2.10609 0.00005 0.00000 -0.00043 -0.00043 2.10566 D39 0.01433 -0.00004 0.00000 -0.00211 -0.00211 0.01222 D40 -1.99964 -0.00011 0.00000 -0.00286 -0.00286 -2.00250 D41 -1.13395 0.00019 0.00000 -0.00204 -0.00204 -1.13600 D42 1.63044 0.00012 0.00000 -0.00148 -0.00148 1.62896 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.008550 0.001800 NO RMS Displacement 0.002659 0.001200 NO Predicted change in Energy= 7.612573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673767 2.707099 0.249250 2 6 0 1.411331 1.552503 0.078129 3 6 0 0.867424 0.431925 -0.522722 4 6 0 -0.656442 -0.170870 0.851457 5 6 0 -0.586627 0.784871 1.849071 6 6 0 -0.872820 2.112317 1.602937 7 1 0 1.104947 3.542373 0.768752 8 1 0 2.269994 1.409639 0.710908 9 1 0 0.019936 0.558607 2.708867 10 1 0 -1.626957 2.352990 0.876795 11 1 0 -0.757795 2.837045 2.387075 12 1 0 -0.055475 2.969750 -0.494323 13 1 0 1.446871 -0.469789 -0.590431 14 1 0 0.152779 0.567524 -1.313553 15 1 0 -1.415561 -0.080304 0.096574 16 1 0 -0.355872 -1.179383 1.066612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380715 0.000000 3 C 2.410365 1.382950 0.000000 4 C 3.227200 2.800667 2.138667 0.000000 5 C 2.800532 2.778009 2.804325 1.383312 0.000000 6 C 2.139665 2.802816 3.220340 2.413397 1.380073 7 H 1.074002 2.128476 3.376271 4.110657 3.410620 8 H 2.108191 1.076161 2.108310 3.328933 3.137839 9 H 3.330650 3.137610 3.343270 2.107036 1.076273 10 H 2.410921 3.241889 3.445443 2.704147 2.118161 11 H 2.576151 3.418536 4.110092 3.378750 2.128418 12 H 1.074096 2.118446 2.700575 3.469263 3.247663 13 H 3.375704 2.130235 1.073980 2.567552 3.414742 14 H 2.700289 2.119178 1.074485 2.426382 3.255173 15 H 3.486864 3.264616 2.420316 1.074389 2.122948 16 H 4.102802 3.400487 2.572693 1.074120 2.126919 6 7 8 9 10 6 C 0.000000 7 H 2.579241 0.000000 8 H 3.341669 2.430891 0.000000 9 H 2.105732 3.720773 3.127117 0.000000 10 H 1.074211 2.981544 4.012937 3.047713 0.000000 11 H 1.073934 2.566372 3.743599 2.428929 1.808507 12 H 2.408682 1.808269 3.048662 4.009954 2.174837 13 H 4.105984 4.249910 2.429664 3.738865 4.423715 14 H 3.456031 3.753976 3.047983 4.024623 3.339607 15 H 2.715011 4.464143 4.022519 3.048432 2.564050 16 H 3.374933 4.951534 3.704691 2.420505 3.758902 11 12 13 14 15 11 H 0.000000 12 H 2.968724 0.000000 13 H 4.966010 3.754559 0.000000 14 H 4.435597 2.546605 1.809309 0.000000 15 H 3.766959 3.391434 2.969376 2.206316 0.000000 16 H 4.246983 4.443205 2.549353 2.995930 1.808837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.077025 -1.201074 0.170715 2 6 0 1.388101 0.008734 -0.417480 3 6 0 1.062740 1.209193 0.187159 4 6 0 -1.075857 1.203072 0.170911 5 6 0 -1.389835 -0.010888 -0.413272 6 6 0 -1.062566 -1.210242 0.185932 7 1 0 1.292449 -2.116459 -0.348074 8 1 0 1.561121 0.018183 -1.479599 9 1 0 -1.565787 -0.017749 -1.475043 10 1 0 -1.073470 -1.272826 1.258263 11 1 0 -1.273702 -2.134059 -0.319357 12 1 0 1.101302 -1.276605 1.241877 13 1 0 1.266188 2.133282 -0.320877 14 1 0 1.091573 1.269920 1.259539 15 1 0 -1.114566 1.290836 1.241010 16 1 0 -1.282758 2.112704 -0.361531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364317 3.7602599 2.3822632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8621169838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602760545 A.U. after 10 cycles Convg = 0.6339D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001006569 0.000374495 -0.000731573 2 6 -0.000686330 -0.000348250 -0.000799186 3 6 -0.000120732 0.000044111 0.001214655 4 6 0.000785005 0.000478112 -0.000051556 5 6 0.000022408 -0.000590005 -0.000598789 6 6 -0.001091316 -0.000151193 0.000525231 7 1 -0.000275903 -0.000212424 0.000494792 8 1 0.000155169 0.000225544 -0.000074005 9 1 -0.000138935 0.000077044 0.000217570 10 1 -0.000383417 -0.000058972 0.000382331 11 1 0.000520756 0.000064210 -0.000164080 12 1 0.000330961 0.000199076 -0.000294730 13 1 0.000020102 0.000079508 -0.000030972 14 1 -0.000135663 -0.000325124 0.000195914 15 1 0.000232692 0.000194057 -0.000065535 16 1 -0.000241367 -0.000050188 -0.000220065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214655 RMS 0.000437449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000975415 RMS 0.000222582 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 11 12 13 14 Eigenvalues --- -0.14538 -0.01450 0.01241 0.01742 0.01957 Eigenvalues --- 0.02211 0.02961 0.04110 0.05235 0.05635 Eigenvalues --- 0.06178 0.06316 0.06414 0.06578 0.07123 Eigenvalues --- 0.07826 0.07925 0.08173 0.08273 0.08678 Eigenvalues --- 0.09741 0.09858 0.14593 0.14938 0.15483 Eigenvalues --- 0.16660 0.19359 0.26602 0.34443 0.34447 Eigenvalues --- 0.34451 0.34455 0.34458 0.34460 0.34461 Eigenvalues --- 0.34483 0.34618 0.35714 0.37948 0.39854 Eigenvalues --- 0.40381 0.453081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16646 0.00611 -0.00077 -0.14326 -0.01731 R6 R7 R8 R9 R10 1 0.59152 0.00326 -0.00180 -0.13417 -0.00034 R11 R12 R13 R14 R15 1 0.00192 0.12648 -0.02556 0.00130 0.00492 R16 A1 A2 A3 A4 1 -0.54279 -0.02927 -0.02564 -0.00192 0.01933 A5 A6 A7 A8 A9 1 0.00759 -0.01862 -0.11564 0.02164 0.02091 A10 A11 A12 A13 A14 1 0.04033 -0.02915 0.01304 -0.08950 -0.03834 A15 A16 A17 A18 A19 1 0.03527 0.02023 0.01995 0.00881 0.06446 A20 A21 A22 A23 A24 1 -0.02081 -0.03996 -0.02975 -0.01331 -0.00302 A25 A26 A27 A28 A29 1 0.11130 0.04333 -0.04998 0.07874 -0.03947 A30 D1 D2 D3 D4 1 0.04547 0.15411 0.13317 0.03676 0.01582 D5 D6 D7 D8 D9 1 0.03345 0.05416 -0.06291 0.05969 0.08040 D10 D11 D12 D13 D14 1 -0.03667 0.07445 0.06884 0.07341 0.06961 D15 D16 D17 D18 D19 1 0.06399 0.06856 0.08157 0.07595 0.08052 D20 D21 D22 D23 D24 1 -0.09866 -0.10030 -0.00598 -0.00761 -0.10772 D25 D26 D27 D28 D29 1 -0.10935 -0.04254 -0.13896 -0.03694 -0.13336 D30 D31 D32 D33 D34 1 0.03499 0.01405 0.02218 0.05195 0.05893 D35 D36 D37 D38 D39 1 -0.01015 0.01962 0.02660 -0.00145 0.02833 D40 D41 D42 1 0.03531 -0.03273 -0.02713 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05006 0.16646 -0.00136 -0.14538 2 R2 0.00263 0.00611 0.00071 -0.01450 3 R3 0.00158 -0.00077 0.00018 0.01241 4 R4 -0.04833 -0.14326 0.00000 0.01742 5 R5 -0.00118 -0.01731 0.00000 0.01957 6 R6 0.61069 0.59152 0.00015 0.02211 7 R7 -0.00549 0.00326 -0.00065 0.02961 8 R8 -0.00445 -0.00180 0.00017 0.04110 9 R9 -0.04960 -0.13417 0.00000 0.05235 10 R10 -0.00443 -0.00034 0.00002 0.05635 11 R11 -0.00548 0.00192 -0.00014 0.06178 12 R12 0.03528 0.12648 0.00009 0.06316 13 R13 -0.00116 -0.02556 0.00001 0.06414 14 R14 0.00162 0.00130 -0.00001 0.06578 15 R15 0.00261 0.00492 0.00014 0.07123 16 R16 -0.55483 -0.54279 -0.00011 0.07826 17 A1 -0.05105 -0.02927 0.00026 0.07925 18 A2 -0.01135 -0.02564 -0.00005 0.08173 19 A3 -0.01777 -0.00192 0.00001 0.08273 20 A4 -0.05356 0.01933 -0.00004 0.08678 21 A5 0.02120 0.00759 0.00021 0.09741 22 A6 0.02696 -0.01862 -0.00012 0.09858 23 A7 -0.08272 -0.11564 -0.00007 0.14593 24 A8 0.02923 0.02164 0.00003 0.14938 25 A9 0.01936 0.02091 0.00010 0.15483 26 A10 -0.02345 0.04033 0.00009 0.16660 27 A11 -0.02847 -0.02915 -0.00010 0.19359 28 A12 0.02184 0.01304 0.00049 0.26602 29 A13 -0.08446 -0.08950 0.00009 0.34443 30 A14 -0.03439 -0.03834 0.00003 0.34447 31 A15 -0.01596 0.03527 -0.00001 0.34451 32 A16 0.02619 0.02023 0.00001 0.34455 33 A17 0.02303 0.01995 0.00002 0.34458 34 A18 0.02199 0.00881 0.00002 0.34460 35 A19 -0.00186 0.06446 0.00003 0.34461 36 A20 0.00488 -0.02081 -0.00012 0.34483 37 A21 -0.00768 -0.03996 -0.00001 0.34618 38 A22 -0.01277 -0.02975 -0.00005 0.35714 39 A23 -0.03952 -0.01331 0.00017 0.37948 40 A24 -0.01818 -0.00302 -0.00050 0.39854 41 A25 0.16222 0.11130 -0.00069 0.40381 42 A26 0.02461 0.04333 -0.00048 0.45308 43 A27 -0.03679 -0.04998 0.000001000.00000 44 A28 0.11326 0.07874 0.000001000.00000 45 A29 -0.01615 -0.03947 0.000001000.00000 46 A30 0.03705 0.04547 0.000001000.00000 47 D1 0.13272 0.15411 0.000001000.00000 48 D2 0.14261 0.13317 0.000001000.00000 49 D3 -0.03722 0.03676 0.000001000.00000 50 D4 -0.02733 0.01582 0.000001000.00000 51 D5 0.09064 0.03345 0.000001000.00000 52 D6 0.16403 0.05416 0.000001000.00000 53 D7 0.01413 -0.06291 0.000001000.00000 54 D8 0.07962 0.05969 0.000001000.00000 55 D9 0.15301 0.08040 0.000001000.00000 56 D10 0.00312 -0.03667 0.000001000.00000 57 D11 0.04366 0.07445 0.000001000.00000 58 D12 0.04629 0.06884 0.000001000.00000 59 D13 0.05887 0.07341 0.000001000.00000 60 D14 0.03356 0.06961 0.000001000.00000 61 D15 0.03619 0.06399 0.000001000.00000 62 D16 0.04876 0.06856 0.000001000.00000 63 D17 0.04639 0.08157 0.000001000.00000 64 D18 0.04902 0.07595 0.000001000.00000 65 D19 0.06159 0.08052 0.000001000.00000 66 D20 -0.10457 -0.09866 0.000001000.00000 67 D21 -0.08910 -0.10030 0.000001000.00000 68 D22 -0.02161 -0.00598 0.000001000.00000 69 D23 -0.00615 -0.00761 0.000001000.00000 70 D24 -0.17229 -0.10772 0.000001000.00000 71 D25 -0.15682 -0.10935 0.000001000.00000 72 D26 0.02658 -0.04254 0.000001000.00000 73 D27 -0.12477 -0.13896 0.000001000.00000 74 D28 0.01367 -0.03694 0.000001000.00000 75 D29 -0.13768 -0.13336 0.000001000.00000 76 D30 0.01138 0.03499 0.000001000.00000 77 D31 0.02128 0.01405 0.000001000.00000 78 D32 -0.00069 0.02218 0.000001000.00000 79 D33 -0.00057 0.05195 0.000001000.00000 80 D34 0.01757 0.05893 0.000001000.00000 81 D35 -0.02187 -0.01015 0.000001000.00000 82 D36 -0.02175 0.01962 0.000001000.00000 83 D37 -0.00362 0.02660 0.000001000.00000 84 D38 0.00217 -0.00145 0.000001000.00000 85 D39 0.00229 0.02833 0.000001000.00000 86 D40 0.02042 0.03531 0.000001000.00000 87 D41 -0.01719 -0.03273 0.000001000.00000 88 D42 -0.03010 -0.02713 0.000001000.00000 RFO step: Lambda0=1.275119590D-05 Lambda=-1.45393682D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.015 Iteration 1 RMS(Cart)= 0.03327333 RMS(Int)= 0.00083959 Iteration 2 RMS(Cart)= 0.00080408 RMS(Int)= 0.00024585 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00024585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60917 -0.00010 0.00000 0.01222 0.01229 2.62147 R2 2.02957 -0.00004 0.00000 -0.00014 -0.00014 2.02943 R3 2.02975 0.00003 0.00000 0.00157 0.00157 2.03132 R4 2.61340 -0.00048 0.00000 -0.01728 -0.01739 2.59600 R5 2.03365 0.00005 0.00000 0.00191 0.00191 2.03555 R6 4.04150 -0.00074 0.00000 0.06830 0.06820 4.10970 R7 2.02953 -0.00005 0.00000 -0.00090 -0.00090 2.02862 R8 2.03048 -0.00009 0.00000 -0.00208 -0.00208 2.02840 R9 2.61408 -0.00042 0.00000 -0.02024 -0.02017 2.59391 R10 2.03030 -0.00010 0.00000 -0.00230 -0.00230 2.02800 R11 2.02979 -0.00006 0.00000 -0.00127 -0.00127 2.02852 R12 2.60796 0.00014 0.00000 0.01590 0.01588 2.62384 R13 2.03386 0.00008 0.00000 0.00214 0.00214 2.03600 R14 2.02996 0.00000 0.00000 0.00069 0.00069 2.03066 R15 2.02944 -0.00002 0.00000 0.00031 0.00031 2.02975 R16 4.04338 0.00098 0.00000 -0.02690 -0.02680 4.01658 A1 2.08960 0.00011 0.00000 -0.01125 -0.01147 2.07813 A2 2.07301 -0.00003 0.00000 -0.00141 -0.00200 2.07101 A3 2.00122 -0.00001 0.00000 -0.00477 -0.00467 1.99654 A4 2.11921 0.00032 0.00000 0.01498 0.01497 2.13418 A5 2.05371 -0.00022 0.00000 -0.01506 -0.01502 2.03870 A6 2.05072 -0.00011 0.00000 -0.00202 -0.00208 2.04863 A7 1.80231 0.00022 0.00000 0.00065 0.00006 1.80237 A8 2.08922 0.00002 0.00000 0.00441 0.00431 2.09353 A9 2.07042 0.00006 0.00000 0.01709 0.01669 2.08711 A10 1.76022 -0.00007 0.00000 0.00010 0.00036 1.76058 A11 1.60538 -0.00026 0.00000 -0.04708 -0.04668 1.55870 A12 2.00248 -0.00004 0.00000 0.00143 0.00089 2.00337 A13 1.80564 0.00009 0.00000 -0.01634 -0.01667 1.78897 A14 1.59903 -0.00012 0.00000 -0.03241 -0.03230 1.56672 A15 1.76599 -0.00007 0.00000 -0.00864 -0.00826 1.75773 A16 2.07617 0.00005 0.00000 0.00793 0.00716 2.08333 A17 2.08303 0.00004 0.00000 0.01540 0.01508 2.09811 A18 2.00160 -0.00004 0.00000 0.00574 0.00510 2.00670 A19 2.12407 0.00020 0.00000 0.00338 0.00300 2.12707 A20 2.04802 -0.00007 0.00000 0.00434 0.00451 2.05254 A21 2.05055 -0.00013 0.00000 -0.00406 -0.00395 2.04660 A22 2.07333 -0.00002 0.00000 0.00131 0.00052 2.07385 A23 2.09055 0.00006 0.00000 -0.01668 -0.01668 2.07387 A24 2.00156 -0.00001 0.00000 -0.00454 -0.00466 1.99691 A25 1.80501 -0.00023 0.00000 0.00896 0.00879 1.81380 A26 1.77252 -0.00014 0.00000 -0.01976 -0.01955 1.75297 A27 1.58600 0.00025 0.00000 0.04737 0.04715 1.63316 A28 1.80320 -0.00022 0.00000 0.00649 0.00620 1.80940 A29 1.58830 0.00032 0.00000 0.04800 0.04794 1.63624 A30 1.76903 -0.00014 0.00000 -0.01220 -0.01215 1.75688 D1 3.08151 -0.00050 0.00000 -0.02324 -0.02343 3.05808 D2 0.31292 -0.00043 0.00000 -0.01627 -0.01634 0.29658 D3 -0.59220 -0.00036 0.00000 -0.06045 -0.06053 -0.65273 D4 2.92240 -0.00029 0.00000 -0.05348 -0.05345 2.86895 D5 -1.14352 0.00004 0.00000 0.04405 0.04414 -1.09939 D6 -3.07960 -0.00005 0.00000 0.04140 0.04161 -3.03799 D7 0.59723 -0.00012 0.00000 -0.00575 -0.00597 0.59126 D8 1.62567 -0.00006 0.00000 0.03442 0.03440 1.66007 D9 -0.31040 -0.00014 0.00000 0.03177 0.03187 -0.27852 D10 -2.91675 -0.00021 0.00000 -0.01538 -0.01571 -2.93246 D11 0.02071 -0.00013 0.00000 -0.05353 -0.05352 -0.03281 D12 2.12059 -0.00010 0.00000 -0.05759 -0.05740 2.06319 D13 -2.14571 -0.00018 0.00000 -0.06032 -0.06016 -2.20587 D14 2.19019 -0.00005 0.00000 -0.04839 -0.04860 2.14159 D15 -1.99310 -0.00002 0.00000 -0.05245 -0.05248 -2.04559 D16 0.02378 -0.00010 0.00000 -0.05518 -0.05524 -0.03146 D17 -2.07448 -0.00016 0.00000 -0.05770 -0.05782 -2.13230 D18 0.02541 -0.00013 0.00000 -0.06176 -0.06170 -0.03629 D19 2.04229 -0.00021 0.00000 -0.06449 -0.06446 1.97783 D20 1.12040 0.00009 0.00000 0.02766 0.02753 1.14793 D21 -1.64508 0.00012 0.00000 0.01762 0.01753 -1.62755 D22 -0.61672 0.00017 0.00000 0.07342 0.07359 -0.54312 D23 2.90100 0.00019 0.00000 0.06338 0.06359 2.96459 D24 3.06303 0.00008 0.00000 0.01288 0.01261 3.07564 D25 0.29756 0.00011 0.00000 0.00284 0.00260 0.30016 D26 0.58598 0.00035 0.00000 0.06222 0.06216 0.64814 D27 -3.08430 0.00041 0.00000 0.01969 0.01976 -3.06454 D28 -2.93225 0.00034 0.00000 0.07400 0.07386 -2.85839 D29 -0.31934 0.00040 0.00000 0.03146 0.03146 -0.28789 D30 1.12802 -0.00022 0.00000 0.00057 0.00026 1.12827 D31 -1.64057 -0.00015 0.00000 0.00755 0.00734 -1.63322 D32 0.01293 0.00002 0.00000 -0.02685 -0.02707 -0.01414 D33 -2.08051 -0.00001 0.00000 -0.04283 -0.04330 -2.12381 D34 2.18795 -0.00006 0.00000 -0.04785 -0.04811 2.13984 D35 -2.16328 0.00006 0.00000 -0.00956 -0.00959 -2.17288 D36 2.02646 0.00002 0.00000 -0.02553 -0.02582 2.00064 D37 0.01174 -0.00003 0.00000 -0.03055 -0.03064 -0.01890 D38 2.10566 0.00002 0.00000 -0.01348 -0.01316 2.09250 D39 0.01222 -0.00001 0.00000 -0.02945 -0.02939 -0.01717 D40 -2.00250 -0.00006 0.00000 -0.03447 -0.03421 -2.03670 D41 -1.13600 0.00011 0.00000 0.00103 0.00108 -1.13491 D42 1.62896 0.00010 0.00000 0.01281 0.01278 1.64174 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.114859 0.001800 NO RMS Displacement 0.033307 0.001200 NO Predicted change in Energy=-8.646679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651204 2.707547 0.238513 2 6 0 1.409480 1.559234 0.063081 3 6 0 0.898403 0.424251 -0.518116 4 6 0 -0.682814 -0.169402 0.851882 5 6 0 -0.587784 0.775738 1.842746 6 6 0 -0.863991 2.115821 1.606622 7 1 0 1.077822 3.538659 0.768201 8 1 0 2.272486 1.445292 0.697534 9 1 0 0.021531 0.540998 2.699735 10 1 0 -1.665714 2.369458 0.937576 11 1 0 -0.705055 2.824550 2.397907 12 1 0 -0.052559 2.982445 -0.526089 13 1 0 1.486620 -0.473200 -0.549576 14 1 0 0.169303 0.512059 -1.300965 15 1 0 -1.404475 -0.039617 0.068262 16 1 0 -0.404959 -1.187532 1.048088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387220 0.000000 3 C 2.418064 1.373746 0.000000 4 C 3.229963 2.826321 2.174757 0.000000 5 C 2.800096 2.787497 2.811755 1.372637 0.000000 6 C 2.125483 2.803744 3.237585 2.413442 1.388476 7 H 1.073928 2.127279 3.374366 4.105675 3.400386 8 H 2.105360 1.077169 2.099627 3.371181 3.152929 9 H 3.338867 3.148834 3.337230 2.101269 1.077403 10 H 2.443585 3.298185 3.532361 2.723829 2.126313 11 H 2.552668 3.394657 4.103134 3.369634 2.125931 12 H 1.074927 2.123725 2.729240 3.497166 3.281371 13 H 3.381738 2.124168 1.073502 2.600543 3.403852 14 H 2.724406 2.120197 1.073382 2.413554 3.244322 15 H 3.435362 3.236463 2.421210 1.073173 2.116739 16 H 4.116131 3.436154 2.597997 1.073447 2.125874 6 7 8 9 10 6 C 0.000000 7 H 2.549129 0.000000 8 H 3.333698 2.411307 0.000000 9 H 2.111661 3.719213 3.145370 0.000000 10 H 1.074576 2.987091 4.052299 3.048814 0.000000 11 H 1.074099 2.518838 3.695859 2.415292 1.806250 12 H 2.440884 1.806190 3.043999 4.046244 2.262817 13 H 4.108234 4.242483 2.419397 3.705820 4.497726 14 H 3.477615 3.777190 3.047672 4.003532 3.439227 15 H 2.702700 4.410870 4.015094 3.048813 2.574412 16 H 3.381540 4.961236 3.771387 2.428508 3.775433 11 12 13 14 15 11 H 0.000000 12 H 3.000072 0.000000 13 H 4.936218 3.783002 0.000000 14 H 4.449019 2.598550 1.808492 0.000000 15 H 3.757644 3.363597 2.988000 2.157754 0.000000 16 H 4.243686 4.471121 2.576989 2.955746 1.810193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.058120 1.209720 0.188748 2 6 0 -1.398689 0.002543 -0.403802 3 6 0 -1.087706 -1.208058 0.166209 4 6 0 1.086931 -1.205113 0.188949 5 6 0 1.388755 -0.010233 -0.415449 6 6 0 1.067258 1.208155 0.167677 7 1 0 -1.257238 2.124097 -0.338118 8 1 0 -1.584318 0.017413 -1.464752 9 1 0 1.560819 -0.018215 -1.478995 10 1 0 1.148181 1.309346 1.234413 11 1 0 1.261221 2.111573 -0.379958 12 1 0 -1.114441 1.292717 1.258985 13 1 0 -1.283411 -2.118198 -0.368348 14 1 0 -1.085766 -1.305566 1.235151 15 1 0 1.071435 -1.263791 1.260404 16 1 0 1.292944 -2.131463 -0.312771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5292113 3.7371434 2.3676802 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5457040616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602965656 A.U. after 14 cycles Convg = 0.4724D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008379860 0.001087267 0.004916218 2 6 0.001876390 -0.005550579 0.001755107 3 6 0.005124337 0.003611363 -0.004865210 4 6 -0.004264396 -0.000526905 0.005448716 5 6 0.000617834 -0.004013136 -0.000517030 6 6 0.006471377 0.005182804 -0.004872400 7 1 0.000632601 0.000595632 -0.001036476 8 1 -0.000311082 -0.000628519 -0.000156046 9 1 -0.000361292 -0.000103366 -0.000746643 10 1 0.000813739 0.000030165 -0.001169387 11 1 -0.001120530 0.000181207 0.000314573 12 1 -0.001096723 -0.000407788 0.000712509 13 1 0.000215241 -0.000061490 0.000122505 14 1 -0.000279413 0.000492991 0.000027995 15 1 -0.000665592 0.000063883 0.000182516 16 1 0.000727369 0.000046470 -0.000116946 ------------------------------------------------------------------- Cartesian Forces: Max 0.008379860 RMS 0.002750347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007751301 RMS 0.001292941 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 11 12 13 14 15 Eigenvalues --- -0.15381 0.00537 0.01160 0.01343 0.01957 Eigenvalues --- 0.02185 0.03211 0.04101 0.05255 0.05710 Eigenvalues --- 0.06196 0.06379 0.06455 0.06576 0.07076 Eigenvalues --- 0.07855 0.08006 0.08194 0.08253 0.08681 Eigenvalues --- 0.09757 0.09795 0.14560 0.14983 0.15441 Eigenvalues --- 0.16699 0.19432 0.26680 0.34443 0.34447 Eigenvalues --- 0.34451 0.34455 0.34458 0.34460 0.34461 Eigenvalues --- 0.34484 0.34618 0.35714 0.37976 0.39855 Eigenvalues --- 0.40427 0.454061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 -0.17469 -0.00653 -0.00100 0.15007 0.01550 R6 R7 R8 R9 R10 1 -0.58703 -0.00338 0.00243 0.14358 0.00087 R11 R12 R13 R14 R15 1 -0.00162 -0.13779 0.02419 -0.00237 -0.00568 R16 A1 A2 A3 A4 1 0.59163 0.04235 0.03055 0.01112 -0.03036 A5 A6 A7 A8 A9 1 0.00426 0.02316 0.10048 -0.01449 -0.02935 A10 A11 A12 A13 A14 1 -0.04483 0.05273 -0.00841 0.08698 0.05048 A15 A16 A17 A18 A19 1 -0.03083 -0.01615 -0.02606 -0.00705 -0.05899 A20 A21 A22 A23 A24 1 0.01586 0.03982 0.03497 0.02807 0.01282 A25 A26 A27 A28 A29 1 -0.12657 -0.03461 0.01169 -0.09460 0.00309 A30 D1 D2 D3 D4 1 -0.04339 -0.12119 -0.11791 0.04066 0.04394 D5 D6 D7 D8 D9 1 -0.09260 -0.10095 0.02148 -0.09985 -0.10821 D10 D11 D12 D13 D14 1 0.01422 -0.02398 -0.01706 -0.01642 -0.01893 D15 D16 D17 D18 D19 1 -0.01201 -0.01137 -0.02007 -0.01315 -0.01251 D20 D21 D22 D23 D24 1 0.09362 0.09488 -0.01307 -0.01181 0.10473 D25 D26 D27 D28 D29 1 0.10599 -0.03617 0.11013 -0.04210 0.10421 D30 D31 D32 D33 D34 1 -0.01145 -0.00818 0.00671 -0.01012 -0.01698 D35 D36 D37 D38 D39 1 0.02361 0.00678 -0.00008 0.01488 -0.00195 D40 D41 D42 1 -0.00881 0.00549 -0.00044 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05075 -0.17469 -0.01058 -0.15381 2 R2 0.00278 -0.00653 0.00075 0.00537 3 R3 0.00179 -0.00100 -0.00036 0.01160 4 R4 -0.04924 0.15007 0.00046 0.01343 5 R5 -0.00098 0.01550 -0.00012 0.01957 6 R6 0.61701 -0.58703 -0.00040 0.02185 7 R7 -0.00535 -0.00338 0.00189 0.03211 8 R8 -0.00436 0.00243 0.00026 0.04101 9 R9 -0.04862 0.14358 -0.00011 0.05255 10 R10 -0.00435 0.00087 0.00085 0.05710 11 R11 -0.00536 -0.00162 -0.00062 0.06196 12 R12 0.03577 -0.13779 -0.00085 0.06379 13 R13 -0.00095 0.02419 0.00158 0.06455 14 R14 0.00180 -0.00237 -0.00113 0.06576 15 R15 0.00278 -0.00568 -0.00026 0.07076 16 R16 -0.55285 0.59163 -0.00014 0.07855 17 A1 -0.05165 0.04235 0.00123 0.08006 18 A2 -0.01613 0.03055 -0.00038 0.08194 19 A3 -0.01944 0.01112 -0.00012 0.08253 20 A4 -0.05194 -0.03036 0.00031 0.08681 21 A5 0.02097 0.00426 -0.00071 0.09757 22 A6 0.02583 0.02316 -0.00012 0.09795 23 A7 -0.08397 0.10048 -0.00068 0.14560 24 A8 0.02824 -0.01449 -0.00002 0.14983 25 A9 0.01614 -0.02935 0.00017 0.15441 26 A10 -0.02304 -0.04483 0.00050 0.16699 27 A11 -0.02711 0.05273 -0.00003 0.19432 28 A12 0.01964 -0.00841 -0.00240 0.26680 29 A13 -0.08570 0.08698 0.00002 0.34443 30 A14 -0.03407 0.05048 0.00001 0.34447 31 A15 -0.01490 -0.03083 0.00010 0.34451 32 A16 0.02230 -0.01615 -0.00019 0.34455 33 A17 0.02099 -0.02606 0.00000 0.34458 34 A18 0.01989 -0.00705 -0.00017 0.34460 35 A19 -0.00304 -0.05899 -0.00001 0.34461 36 A20 0.00619 0.01586 0.00045 0.34484 37 A21 -0.00699 0.03982 0.00030 0.34618 38 A22 -0.01824 0.03497 -0.00006 0.35714 39 A23 -0.03861 0.02807 0.00162 0.37976 40 A24 -0.02037 0.01282 -0.00054 0.39855 41 A25 0.16226 -0.12657 -0.00289 0.40427 42 A26 0.02669 -0.03461 0.00209 0.45406 43 A27 -0.03575 0.01169 0.000001000.00000 44 A28 0.11120 -0.09460 0.000001000.00000 45 A29 -0.01273 0.00309 0.000001000.00000 46 A30 0.03838 -0.04339 0.000001000.00000 47 D1 0.13288 -0.12119 0.000001000.00000 48 D2 0.14159 -0.11791 0.000001000.00000 49 D3 -0.03761 0.04066 0.000001000.00000 50 D4 -0.02891 0.04394 0.000001000.00000 51 D5 0.08790 -0.09260 0.000001000.00000 52 D6 0.16273 -0.10095 0.000001000.00000 53 D7 0.01018 0.02148 0.000001000.00000 54 D8 0.07803 -0.09985 0.000001000.00000 55 D9 0.15285 -0.10821 0.000001000.00000 56 D10 0.00031 0.01422 0.000001000.00000 57 D11 0.04284 -0.02398 0.000001000.00000 58 D12 0.04660 -0.01706 0.000001000.00000 59 D13 0.05857 -0.01642 0.000001000.00000 60 D14 0.03105 -0.01893 0.000001000.00000 61 D15 0.03480 -0.01201 0.000001000.00000 62 D16 0.04678 -0.01137 0.000001000.00000 63 D17 0.04374 -0.02007 0.000001000.00000 64 D18 0.04749 -0.01315 0.000001000.00000 65 D19 0.05947 -0.01251 0.000001000.00000 66 D20 -0.10026 0.09362 0.000001000.00000 67 D21 -0.08699 0.09488 0.000001000.00000 68 D22 -0.01555 -0.01307 0.000001000.00000 69 D23 -0.00229 -0.01181 0.000001000.00000 70 D24 -0.16959 0.10473 0.000001000.00000 71 D25 -0.15633 0.10599 0.000001000.00000 72 D26 0.02533 -0.03617 0.000001000.00000 73 D27 -0.12594 0.11013 0.000001000.00000 74 D28 0.01473 -0.04210 0.000001000.00000 75 D29 -0.13655 0.10421 0.000001000.00000 76 D30 0.01285 -0.01145 0.000001000.00000 77 D31 0.02156 -0.00818 0.000001000.00000 78 D32 -0.00423 0.00671 0.000001000.00000 79 D33 -0.00558 -0.01012 0.000001000.00000 80 D34 0.01220 -0.01698 0.000001000.00000 81 D35 -0.02136 0.02361 0.000001000.00000 82 D36 -0.02271 0.00678 0.000001000.00000 83 D37 -0.00493 -0.00008 0.000001000.00000 84 D38 0.00282 0.01488 0.000001000.00000 85 D39 0.00146 -0.00195 0.000001000.00000 86 D40 0.01925 -0.00881 0.000001000.00000 87 D41 -0.02113 0.00549 0.000001000.00000 88 D42 -0.03173 -0.00044 0.000001000.00000 RFO step: Lambda0=7.240168324D-04 Lambda=-4.24618137D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01762034 RMS(Int)= 0.00028846 Iteration 2 RMS(Cart)= 0.00025696 RMS(Int)= 0.00010590 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00449 0.00000 -0.00881 -0.00880 2.61266 R2 2.02943 0.00020 0.00000 0.00001 0.00001 2.02944 R3 2.03132 0.00011 0.00000 -0.00078 -0.00078 2.03053 R4 2.59600 -0.00223 0.00000 0.01150 0.01146 2.60746 R5 2.03555 -0.00027 0.00000 -0.00106 -0.00106 2.03450 R6 4.10970 0.00498 0.00000 -0.05134 -0.05135 4.05834 R7 2.02862 0.00017 0.00000 0.00047 0.00047 2.02909 R8 2.02840 0.00021 0.00000 0.00128 0.00128 2.02968 R9 2.59391 -0.00218 0.00000 0.01310 0.01314 2.60705 R10 2.02800 0.00032 0.00000 0.00150 0.00150 2.02950 R11 2.02852 0.00012 0.00000 0.00065 0.00065 2.02917 R12 2.62384 0.00323 0.00000 -0.01036 -0.01036 2.61348 R13 2.03600 -0.00078 0.00000 -0.00151 -0.00151 2.03449 R14 2.03066 0.00013 0.00000 -0.00035 -0.00035 2.03030 R15 2.02975 0.00019 0.00000 -0.00022 -0.00022 2.02954 R16 4.01658 -0.00775 0.00000 0.02671 0.02672 4.04330 A1 2.07813 -0.00029 0.00000 0.00799 0.00789 2.08602 A2 2.07101 0.00014 0.00000 0.00435 0.00401 2.07502 A3 1.99654 0.00001 0.00000 0.00458 0.00448 2.00103 A4 2.13418 -0.00073 0.00000 -0.00936 -0.00937 2.12482 A5 2.03870 0.00071 0.00000 0.00909 0.00911 2.04781 A6 2.04863 0.00018 0.00000 0.00192 0.00190 2.05053 A7 1.80237 -0.00114 0.00000 0.00128 0.00110 1.80347 A8 2.09353 0.00000 0.00000 -0.00300 -0.00306 2.09047 A9 2.08711 -0.00001 0.00000 -0.01035 -0.01052 2.07659 A10 1.76058 0.00071 0.00000 0.00183 0.00191 1.76249 A11 1.55870 0.00015 0.00000 0.02716 0.02731 1.58601 A12 2.00337 0.00017 0.00000 -0.00039 -0.00062 2.00275 A13 1.78897 -0.00066 0.00000 0.01144 0.01139 1.80036 A14 1.56672 0.00024 0.00000 0.02155 0.02162 1.58835 A15 1.75773 0.00021 0.00000 0.00469 0.00478 1.76252 A16 2.08333 -0.00038 0.00000 -0.00739 -0.00773 2.07559 A17 2.09811 0.00038 0.00000 -0.00681 -0.00697 2.09114 A18 2.00670 0.00010 0.00000 -0.00288 -0.00315 2.00355 A19 2.12707 -0.00041 0.00000 -0.00382 -0.00394 2.12313 A20 2.05254 0.00026 0.00000 -0.00177 -0.00172 2.05081 A21 2.04660 0.00016 0.00000 0.00345 0.00349 2.05009 A22 2.07385 -0.00014 0.00000 0.00134 0.00097 2.07483 A23 2.07387 -0.00001 0.00000 0.01155 0.01152 2.08539 A24 1.99691 0.00007 0.00000 0.00447 0.00430 2.00121 A25 1.81380 0.00095 0.00000 -0.00948 -0.00951 1.80428 A26 1.75297 -0.00005 0.00000 0.00635 0.00648 1.75944 A27 1.63316 -0.00069 0.00000 -0.02863 -0.02870 1.60446 A28 1.80940 0.00115 0.00000 -0.00490 -0.00497 1.80443 A29 1.63624 -0.00100 0.00000 -0.03049 -0.03052 1.60572 A30 1.75688 -0.00009 0.00000 0.00247 0.00252 1.75939 D1 3.05808 0.00144 0.00000 0.00984 0.00973 3.06781 D2 0.29658 0.00094 0.00000 0.00429 0.00423 0.30081 D3 -0.65273 0.00119 0.00000 0.04319 0.04319 -0.60954 D4 2.86895 0.00068 0.00000 0.03765 0.03769 2.90664 D5 -1.09939 0.00007 0.00000 -0.02816 -0.02814 -1.12753 D6 -3.03799 -0.00001 0.00000 -0.02993 -0.02985 -3.06784 D7 0.59126 -0.00044 0.00000 0.00177 0.00168 0.59294 D8 1.66007 0.00068 0.00000 -0.02113 -0.02115 1.63892 D9 -0.27852 0.00060 0.00000 -0.02290 -0.02286 -0.30139 D10 -2.93246 0.00018 0.00000 0.00879 0.00866 -2.92380 D11 -0.03281 0.00038 0.00000 0.02605 0.02605 -0.00676 D12 2.06319 -0.00003 0.00000 0.02531 0.02540 2.08860 D13 -2.20587 0.00014 0.00000 0.02725 0.02731 -2.17855 D14 2.14159 0.00023 0.00000 0.02402 0.02392 2.16551 D15 -2.04559 -0.00018 0.00000 0.02328 0.02328 -2.02231 D16 -0.03146 -0.00001 0.00000 0.02522 0.02519 -0.00627 D17 -2.13230 0.00049 0.00000 0.02937 0.02931 -2.10298 D18 -0.03629 0.00007 0.00000 0.02864 0.02867 -0.00762 D19 1.97783 0.00024 0.00000 0.03057 0.03058 2.00842 D20 1.14793 -0.00058 0.00000 -0.01122 -0.01126 1.13667 D21 -1.62755 -0.00064 0.00000 -0.00532 -0.00536 -1.63291 D22 -0.54312 -0.00036 0.00000 -0.04138 -0.04128 -0.58441 D23 2.96459 -0.00042 0.00000 -0.03548 -0.03538 2.92921 D24 3.07564 -0.00061 0.00000 -0.00043 -0.00051 3.07512 D25 0.30016 -0.00067 0.00000 0.00548 0.00539 0.30555 D26 0.64814 -0.00086 0.00000 -0.03802 -0.03806 0.61008 D27 -3.06454 -0.00098 0.00000 -0.00404 -0.00399 -3.06853 D28 -2.85839 -0.00078 0.00000 -0.04493 -0.04500 -2.90339 D29 -0.28789 -0.00090 0.00000 -0.01095 -0.01093 -0.29881 D30 1.12827 0.00099 0.00000 0.00470 0.00456 1.13284 D31 -1.63322 0.00048 0.00000 -0.00085 -0.00094 -1.63417 D32 -0.01414 -0.00021 0.00000 0.01128 0.01119 -0.00296 D33 -2.12381 0.00000 0.00000 0.02079 0.02060 -2.10321 D34 2.13984 0.00019 0.00000 0.02311 0.02296 2.16280 D35 -2.17288 -0.00023 0.00000 0.00348 0.00350 -2.16938 D36 2.00064 -0.00003 0.00000 0.01299 0.01292 2.01356 D37 -0.01890 0.00016 0.00000 0.01531 0.01528 -0.00362 D38 2.09250 -0.00008 0.00000 0.00447 0.00460 2.09710 D39 -0.01717 0.00013 0.00000 0.01398 0.01401 -0.00315 D40 -2.03670 0.00032 0.00000 0.01630 0.01637 -2.02033 D41 -1.13491 -0.00032 0.00000 0.00107 0.00109 -1.13382 D42 1.64174 -0.00024 0.00000 -0.00585 -0.00584 1.63590 Item Value Threshold Converged? Maximum Force 0.007751 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.062158 0.001800 NO RMS Displacement 0.017629 0.001200 NO Predicted change in Energy= 1.460259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664504 2.707868 0.240029 2 6 0 1.410067 1.555470 0.073915 3 6 0 0.880235 0.427010 -0.517464 4 6 0 -0.666049 -0.168451 0.848751 5 6 0 -0.585194 0.780159 1.847185 6 6 0 -0.869644 2.112157 1.607324 7 1 0 1.089909 3.542161 0.765684 8 1 0 2.268917 1.426380 0.710153 9 1 0 0.023853 0.549096 2.704359 10 1 0 -1.644031 2.359009 0.904683 11 1 0 -0.730541 2.832012 2.392118 12 1 0 -0.057053 2.972120 -0.511037 13 1 0 1.464751 -0.472200 -0.569406 14 1 0 0.161104 0.542079 -1.306905 15 1 0 -1.411507 -0.055339 0.083965 16 1 0 -0.379824 -1.183231 1.052043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382562 0.000000 3 C 2.413016 1.379809 0.000000 4 C 3.227092 2.807585 2.147583 0.000000 5 C 2.803704 2.779687 2.804239 1.379590 0.000000 6 C 2.139621 2.803270 3.227464 2.412065 1.382992 7 H 1.073931 2.127907 3.375589 4.105963 3.406504 8 H 2.106506 1.076609 2.105759 3.343161 3.139490 9 H 3.338211 3.139046 3.335932 2.105735 1.076604 10 H 2.427510 3.265480 3.482390 2.710651 2.121842 11 H 2.567693 3.403795 4.104181 3.374747 2.127952 12 H 1.074512 2.121676 2.712220 3.476074 3.262643 13 H 3.377634 2.127980 1.073748 2.577546 3.407431 14 H 2.708700 2.119796 1.074062 2.415759 3.249912 15 H 3.459695 3.249013 2.417945 1.073964 2.118913 16 H 4.109822 3.414810 2.577591 1.073793 2.128222 6 7 8 9 10 6 C 0.000000 7 H 2.567707 0.000000 8 H 3.335532 2.422741 0.000000 9 H 2.108313 3.722012 3.128387 0.000000 10 H 1.074391 2.982214 4.027258 3.049009 0.000000 11 H 1.073984 2.542369 3.715045 2.424522 1.808496 12 H 2.426375 1.808449 3.048074 4.026955 2.213294 13 H 4.106879 4.247125 2.426635 3.719781 4.455694 14 H 3.467033 3.762818 3.048505 4.013618 3.383913 15 H 2.704122 4.434392 4.016606 3.048289 2.560609 16 H 3.377551 4.956960 3.734004 2.427769 3.763960 11 12 13 14 15 11 H 0.000000 12 H 2.983543 0.000000 13 H 4.950530 3.765984 0.000000 14 H 4.440900 2.566339 1.808912 0.000000 15 H 3.758733 3.369582 2.978846 2.182781 0.000000 16 H 4.247468 4.451331 2.556778 2.972194 1.809333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.072970 1.203499 0.181062 2 6 0 -1.390723 -0.003782 -0.413060 3 6 0 -1.069984 -1.209510 0.176194 4 6 0 1.077582 -1.202587 0.180968 5 6 0 1.388957 0.001859 -0.415373 6 6 0 1.066639 1.209449 0.176659 7 1 0 -1.277985 2.119881 -0.340036 8 1 0 -1.566210 -0.000933 -1.475267 9 1 0 1.562175 0.000442 -1.477950 10 1 0 1.106129 1.289330 1.247347 11 1 0 1.264363 2.125111 -0.348613 12 1 0 -1.107139 1.279811 1.252315 13 1 0 -1.270449 -2.127236 -0.343930 14 1 0 -1.088455 -1.286456 1.247336 15 1 0 1.094267 -1.271247 1.252606 16 1 0 1.286299 -2.122270 -0.332503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343730 3.7529844 2.3782612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7698050372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602795495 A.U. after 12 cycles Convg = 0.5311D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001669148 0.000129139 0.001328107 2 6 0.000169817 -0.000961438 0.000072600 3 6 0.000927894 0.000659118 -0.000834833 4 6 -0.000707985 -0.000063248 0.001131218 5 6 -0.000139311 -0.000550611 -0.000321984 6 6 0.001609230 0.000966251 -0.000725883 7 1 0.000139461 0.000158486 -0.000299263 8 1 -0.000075555 -0.000126290 -0.000176349 9 1 -0.000146828 0.000018925 -0.000155200 10 1 0.000332261 0.000011531 -0.000309661 11 1 -0.000371488 -0.000008106 0.000089293 12 1 -0.000200626 -0.000205470 0.000249220 13 1 0.000088262 -0.000029571 0.000043323 14 1 0.000136824 0.000104973 -0.000152094 15 1 -0.000248484 -0.000116788 0.000084416 16 1 0.000155680 0.000013100 -0.000022910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669148 RMS 0.000553013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001649308 RMS 0.000275920 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 11 12 13 14 15 16 Eigenvalues --- -0.13057 0.00350 0.01244 0.01714 0.01957 Eigenvalues --- 0.02191 0.02897 0.04125 0.05238 0.05634 Eigenvalues --- 0.06178 0.06298 0.06396 0.06560 0.07096 Eigenvalues --- 0.07844 0.07959 0.08181 0.08273 0.08664 Eigenvalues --- 0.09734 0.09824 0.14574 0.14955 0.15463 Eigenvalues --- 0.16666 0.19381 0.26682 0.34445 0.34448 Eigenvalues --- 0.34451 0.34456 0.34458 0.34460 0.34461 Eigenvalues --- 0.34484 0.34618 0.35715 0.37964 0.39847 Eigenvalues --- 0.40395 0.453841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16945 0.00595 0.00174 -0.15115 -0.01445 R6 R7 R8 R9 R10 1 0.62184 0.00217 -0.00320 -0.14525 -0.00252 R11 R12 R13 R14 R15 1 0.00101 0.13625 -0.02247 0.00253 0.00531 R16 A1 A2 A3 A4 1 -0.55919 -0.03847 -0.02558 -0.00598 0.02912 A5 A6 A7 A8 A9 1 -0.00342 -0.02041 -0.10868 0.02167 0.03181 A10 A11 A12 A13 A14 1 0.04087 -0.06167 0.01235 -0.09632 -0.05731 A15 A16 A17 A18 A19 1 0.03025 0.02115 0.02979 0.01093 0.06261 A20 A21 A22 A23 A24 1 -0.01800 -0.03991 -0.03133 -0.02481 -0.00746 A25 A26 A27 A28 A29 1 0.11780 0.02939 -0.01536 0.08747 -0.00333 A30 D1 D2 D3 D4 1 0.03553 0.13112 0.11995 -0.01326 -0.02443 D5 D6 D7 D8 D9 1 0.07060 0.08602 -0.05713 0.08527 0.10069 D10 D11 D12 D13 D14 1 -0.04246 0.03163 0.02257 0.02435 0.02944 D15 D16 D17 D18 D19 1 0.02038 0.02216 0.03286 0.02379 0.02558 D20 D21 D22 D23 D24 1 -0.08346 -0.08850 0.03501 0.02997 -0.09957 D25 D26 D27 D28 D29 1 -0.10461 0.01569 -0.11566 0.02516 -0.10619 D30 D31 D32 D33 D34 1 0.03065 0.01948 -0.00357 0.01439 0.01819 D35 D36 D37 D38 D39 1 -0.01966 -0.00170 0.00210 -0.01381 0.00415 D40 D41 D42 1 0.00795 -0.02237 -0.01290 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05008 0.16945 0.00227 -0.13057 2 R2 0.00259 0.00595 0.00029 0.00350 3 R3 0.00158 0.00174 -0.00019 0.01244 4 R4 -0.04909 -0.15115 -0.00042 0.01714 5 R5 -0.00117 -0.01445 0.00001 0.01957 6 R6 0.61078 0.62184 -0.00025 0.02191 7 R7 -0.00554 0.00217 0.00066 0.02897 8 R8 -0.00452 -0.00320 -0.00011 0.04125 9 R9 -0.04928 -0.14525 -0.00002 0.05238 10 R10 -0.00450 -0.00252 0.00018 0.05634 11 R11 -0.00554 0.00101 0.00035 0.06178 12 R12 0.03547 0.13625 -0.00030 0.06298 13 R13 -0.00116 -0.02247 -0.00007 0.06396 14 R14 0.00160 0.00253 -0.00011 0.06560 15 R15 0.00258 0.00531 0.00005 0.07096 16 R16 -0.55585 -0.55919 -0.00007 0.07844 17 A1 -0.05034 -0.03847 -0.00019 0.07959 18 A2 -0.01247 -0.02558 -0.00007 0.08181 19 A3 -0.01813 -0.00598 0.00003 0.08273 20 A4 -0.05233 0.02912 0.00004 0.08664 21 A5 0.02055 -0.00342 -0.00013 0.09734 22 A6 0.02620 -0.02041 -0.00014 0.09824 23 A7 -0.08228 -0.10868 -0.00020 0.14574 24 A8 0.02903 0.02167 0.00010 0.14955 25 A9 0.01831 0.03181 0.00002 0.15463 26 A10 -0.02344 0.04087 0.00019 0.16666 27 A11 -0.02905 -0.06167 0.00009 0.19381 28 A12 0.02105 0.01235 -0.00011 0.26682 29 A13 -0.08380 -0.09632 -0.00011 0.34445 30 A14 -0.03538 -0.05731 -0.00003 0.34448 31 A15 -0.01589 0.03025 0.00004 0.34451 32 A16 0.02468 0.02115 0.00001 0.34456 33 A17 0.02264 0.02979 -0.00001 0.34458 34 A18 0.02131 0.01093 -0.00003 0.34460 35 A19 -0.00286 0.06261 0.00000 0.34461 36 A20 0.00560 -0.01800 0.00006 0.34484 37 A21 -0.00737 -0.03991 0.00002 0.34618 38 A22 -0.01463 -0.03133 -0.00016 0.35715 39 A23 -0.03851 -0.02481 0.00030 0.37964 40 A24 -0.01876 -0.00746 0.00004 0.39847 41 A25 0.16279 0.11780 -0.00037 0.40395 42 A26 0.02525 0.02939 0.00009 0.45384 43 A27 -0.03741 -0.01536 0.000001000.00000 44 A28 0.11354 0.08747 0.000001000.00000 45 A29 -0.01568 -0.00333 0.000001000.00000 46 A30 0.03703 0.03553 0.000001000.00000 47 D1 0.13134 0.13112 0.000001000.00000 48 D2 0.14176 0.11995 0.000001000.00000 49 D3 -0.03887 -0.01326 0.000001000.00000 50 D4 -0.02845 -0.02443 0.000001000.00000 51 D5 0.09179 0.07060 0.000001000.00000 52 D6 0.16523 0.08602 0.000001000.00000 53 D7 0.01416 -0.05713 0.000001000.00000 54 D8 0.08017 0.08527 0.000001000.00000 55 D9 0.15361 0.10069 0.000001000.00000 56 D10 0.00254 -0.04246 0.000001000.00000 57 D11 0.04288 0.03163 0.000001000.00000 58 D12 0.04558 0.02257 0.000001000.00000 59 D13 0.05773 0.02435 0.000001000.00000 60 D14 0.03226 0.02944 0.000001000.00000 61 D15 0.03496 0.02038 0.000001000.00000 62 D16 0.04711 0.02216 0.000001000.00000 63 D17 0.04482 0.03286 0.000001000.00000 64 D18 0.04751 0.02379 0.000001000.00000 65 D19 0.05966 0.02558 0.000001000.00000 66 D20 -0.10452 -0.08346 0.000001000.00000 67 D21 -0.08902 -0.08850 0.000001000.00000 68 D22 -0.02064 0.03501 0.000001000.00000 69 D23 -0.00514 0.02997 0.000001000.00000 70 D24 -0.17263 -0.09957 0.000001000.00000 71 D25 -0.15713 -0.10461 0.000001000.00000 72 D26 0.02769 0.01569 0.000001000.00000 73 D27 -0.12384 -0.11566 0.000001000.00000 74 D28 0.01483 0.02516 0.000001000.00000 75 D29 -0.13670 -0.10619 0.000001000.00000 76 D30 0.01026 0.03065 0.000001000.00000 77 D31 0.02068 0.01948 0.000001000.00000 78 D32 -0.00271 -0.00357 0.000001000.00000 79 D33 -0.00322 0.01439 0.000001000.00000 80 D34 0.01480 0.01819 0.000001000.00000 81 D35 -0.02165 -0.01966 0.000001000.00000 82 D36 -0.02215 -0.00170 0.000001000.00000 83 D37 -0.00413 0.00210 0.000001000.00000 84 D38 0.00223 -0.01381 0.000001000.00000 85 D39 0.00173 0.00415 0.000001000.00000 86 D40 0.01975 0.00795 0.000001000.00000 87 D41 -0.01700 -0.02237 0.000001000.00000 88 D42 -0.02986 -0.01290 0.000001000.00000 RFO step: Lambda0=3.933685823D-05 Lambda=-6.15724597D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01009170 RMS(Int)= 0.00008516 Iteration 2 RMS(Cart)= 0.00007871 RMS(Int)= 0.00002569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61266 0.00078 0.00000 -0.00345 -0.00344 2.60922 R2 2.02944 0.00003 0.00000 0.00006 0.00006 2.02949 R3 2.03053 -0.00009 0.00000 -0.00088 -0.00088 2.02966 R4 2.60746 -0.00047 0.00000 0.00475 0.00474 2.61220 R5 2.03450 -0.00015 0.00000 -0.00088 -0.00088 2.03361 R6 4.05834 0.00108 0.00000 -0.02336 -0.02337 4.03497 R7 2.02909 0.00007 0.00000 0.00047 0.00047 2.02956 R8 2.02968 0.00003 0.00000 0.00056 0.00056 2.03024 R9 2.60705 -0.00038 0.00000 0.00593 0.00594 2.61298 R10 2.02950 0.00010 0.00000 0.00083 0.00083 2.03033 R11 2.02917 0.00002 0.00000 0.00040 0.00040 2.02957 R12 2.61348 0.00038 0.00000 -0.00502 -0.00502 2.60845 R13 2.03449 -0.00021 0.00000 -0.00078 -0.00078 2.03371 R14 2.03030 -0.00003 0.00000 -0.00041 -0.00041 2.02989 R15 2.02954 0.00001 0.00000 -0.00014 -0.00014 2.02939 R16 4.04330 -0.00165 0.00000 0.00165 0.00166 4.04496 A1 2.08602 -0.00004 0.00000 0.00398 0.00395 2.08997 A2 2.07502 -0.00002 0.00000 -0.00120 -0.00124 2.07378 A3 2.00103 0.00002 0.00000 0.00136 0.00138 2.00241 A4 2.12482 0.00008 0.00000 -0.00270 -0.00269 2.12212 A5 2.04781 0.00003 0.00000 0.00371 0.00371 2.05152 A6 2.05053 -0.00009 0.00000 -0.00047 -0.00048 2.05005 A7 1.80347 -0.00033 0.00000 0.00026 0.00021 1.80368 A8 2.09047 -0.00004 0.00000 -0.00240 -0.00242 2.08806 A9 2.07659 0.00002 0.00000 -0.00471 -0.00477 2.07182 A10 1.76249 0.00027 0.00000 0.00117 0.00119 1.76369 A11 1.58601 0.00012 0.00000 0.01584 0.01587 1.60188 A12 2.00275 0.00001 0.00000 -0.00119 -0.00127 2.00148 A13 1.80036 -0.00011 0.00000 0.00600 0.00597 1.80633 A14 1.58835 0.00007 0.00000 0.01080 0.01080 1.59915 A15 1.76252 0.00008 0.00000 0.00289 0.00293 1.76545 A16 2.07559 -0.00007 0.00000 -0.00190 -0.00199 2.07361 A17 2.09114 0.00006 0.00000 -0.00501 -0.00505 2.08609 A18 2.00355 -0.00001 0.00000 -0.00272 -0.00279 2.00076 A19 2.12313 0.00016 0.00000 0.00079 0.00075 2.12388 A20 2.05081 0.00000 0.00000 -0.00159 -0.00158 2.04923 A21 2.05009 -0.00016 0.00000 -0.00037 -0.00036 2.04972 A22 2.07483 -0.00001 0.00000 -0.00111 -0.00118 2.07365 A23 2.08539 -0.00001 0.00000 0.00537 0.00536 2.09075 A24 2.00121 0.00001 0.00000 0.00114 0.00115 2.00236 A25 1.80428 0.00026 0.00000 -0.00077 -0.00078 1.80351 A26 1.75944 0.00004 0.00000 0.00730 0.00730 1.76674 A27 1.60446 -0.00024 0.00000 -0.01543 -0.01545 1.58900 A28 1.80443 0.00019 0.00000 -0.00113 -0.00116 1.80327 A29 1.60572 -0.00035 0.00000 -0.01648 -0.01649 1.58923 A30 1.75939 0.00014 0.00000 0.00616 0.00615 1.76554 D1 3.06781 0.00033 0.00000 0.00759 0.00758 3.07540 D2 0.30081 0.00027 0.00000 0.00602 0.00602 0.30683 D3 -0.60954 0.00026 0.00000 0.01642 0.01641 -0.59313 D4 2.90664 0.00019 0.00000 0.01485 0.01485 2.92149 D5 -1.12753 0.00016 0.00000 -0.00932 -0.00931 -1.13684 D6 -3.06784 0.00007 0.00000 -0.00982 -0.00980 -3.07763 D7 0.59294 0.00011 0.00000 0.00813 0.00811 0.60104 D8 1.63892 0.00025 0.00000 -0.00689 -0.00689 1.63203 D9 -0.30139 0.00016 0.00000 -0.00739 -0.00738 -0.30877 D10 -2.92380 0.00020 0.00000 0.01056 0.01052 -2.91328 D11 -0.00676 0.00010 0.00000 0.01540 0.01540 0.00864 D12 2.08860 0.00004 0.00000 0.01739 0.01741 2.10601 D13 -2.17855 0.00005 0.00000 0.01734 0.01735 -2.16120 D14 2.16551 0.00004 0.00000 0.01335 0.01333 2.17884 D15 -2.02231 -0.00003 0.00000 0.01534 0.01533 -2.00697 D16 -0.00627 -0.00001 0.00000 0.01529 0.01528 0.00900 D17 -2.10298 0.00011 0.00000 0.01578 0.01577 -2.08722 D18 -0.00762 0.00004 0.00000 0.01776 0.01777 0.01016 D19 2.00842 0.00005 0.00000 0.01771 0.01772 2.02613 D20 1.13667 -0.00021 0.00000 -0.01062 -0.01064 1.12603 D21 -1.63291 -0.00019 0.00000 -0.00695 -0.00696 -1.63987 D22 -0.58441 -0.00021 0.00000 -0.02640 -0.02638 -0.61078 D23 2.92921 -0.00019 0.00000 -0.02272 -0.02270 2.90651 D24 3.07512 -0.00017 0.00000 -0.00516 -0.00519 3.06993 D25 0.30555 -0.00014 0.00000 -0.00148 -0.00151 0.30404 D26 0.61008 -0.00025 0.00000 -0.01808 -0.01808 0.59200 D27 -3.06853 -0.00026 0.00000 -0.00678 -0.00678 -3.07531 D28 -2.90339 -0.00024 0.00000 -0.02200 -0.02201 -2.92539 D29 -0.29881 -0.00024 0.00000 -0.01070 -0.01070 -0.30952 D30 1.13284 0.00012 0.00000 -0.00281 -0.00283 1.13001 D31 -1.63417 0.00006 0.00000 -0.00438 -0.00440 -1.63856 D32 -0.00296 -0.00002 0.00000 0.00783 0.00782 0.00486 D33 -2.10321 0.00006 0.00000 0.01407 0.01403 -2.08918 D34 2.16280 0.00011 0.00000 0.01586 0.01585 2.17865 D35 -2.16938 -0.00009 0.00000 0.00071 0.00070 -2.16868 D36 2.01356 -0.00002 0.00000 0.00695 0.00691 2.02047 D37 -0.00362 0.00003 0.00000 0.00874 0.00873 0.00511 D38 2.09710 -0.00007 0.00000 0.00189 0.00192 2.09902 D39 -0.00315 0.00001 0.00000 0.00813 0.00813 0.00498 D40 -2.02033 0.00006 0.00000 0.00992 0.00995 -2.01038 D41 -1.13382 0.00004 0.00000 0.00260 0.00260 -1.13122 D42 1.63590 0.00005 0.00000 -0.00132 -0.00132 1.63458 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.035313 0.001800 NO RMS Displacement 0.010091 0.001200 NO Predicted change in Energy=-1.135326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670075 2.707368 0.245226 2 6 0 1.409490 1.553489 0.077089 3 6 0 0.870600 0.428522 -0.518602 4 6 0 -0.657725 -0.168406 0.847796 5 6 0 -0.585909 0.783443 1.848182 6 6 0 -0.870836 2.112257 1.606540 7 1 0 1.098009 3.543293 0.766276 8 1 0 2.268685 1.416326 0.710374 9 1 0 0.020480 0.554529 2.707296 10 1 0 -1.629172 2.356363 0.885996 11 1 0 -0.746438 2.835716 2.390384 12 1 0 -0.060067 2.967365 -0.498330 13 1 0 1.454261 -0.470915 -0.580430 14 1 0 0.157826 0.556134 -1.312272 15 1 0 -1.414826 -0.069036 0.091977 16 1 0 -0.364955 -1.180151 1.057898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380740 0.000000 3 C 2.411801 1.382317 0.000000 4 C 3.224317 2.798623 2.135215 0.000000 5 C 2.801509 2.776933 2.801616 1.382731 0.000000 6 C 2.140500 2.802023 3.222389 2.412992 1.380334 7 H 1.073961 2.128690 3.377044 4.106818 3.409234 8 H 2.106824 1.076141 2.107315 3.330786 3.137492 9 H 3.334439 3.137716 3.338413 2.107211 1.076191 10 H 2.412535 3.245367 3.455189 2.705481 2.118555 11 H 2.573846 3.412253 4.107505 3.378194 2.128751 12 H 1.074049 2.118903 2.704122 3.464435 3.248406 13 H 3.376113 2.128978 1.073997 2.567455 3.410845 14 H 2.704812 2.119364 1.074358 2.419912 3.254732 15 H 3.475445 3.257234 2.417342 1.074402 2.120868 16 H 4.104209 3.403444 2.569003 1.074004 2.128161 6 7 8 9 10 6 C 0.000000 7 H 2.574929 0.000000 8 H 3.338267 2.428497 0.000000 9 H 2.105380 3.723082 3.128070 0.000000 10 H 1.074171 2.976685 4.013453 3.047144 0.000000 11 H 1.073908 2.557416 3.732034 2.427429 1.808917 12 H 2.412268 1.808884 3.047913 4.013017 2.179856 13 H 4.106299 4.249047 2.427167 3.730471 4.432997 14 H 3.463976 3.758647 3.047418 4.021915 3.356571 15 H 2.710695 4.451735 4.019574 3.047759 2.561049 16 H 3.375926 4.953406 3.714637 2.424498 3.759618 11 12 13 14 15 11 H 0.000000 12 H 2.972054 0.000000 13 H 4.960104 3.757885 0.000000 14 H 4.441154 2.554215 1.808637 0.000000 15 H 3.763909 3.376917 2.974104 2.199088 0.000000 16 H 4.248322 4.440348 2.548859 2.984241 1.808261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.070523 -1.206417 0.175282 2 6 0 1.387679 0.000506 -0.415643 3 6 0 1.067943 1.205374 0.181735 4 6 0 -1.067262 1.207314 0.175262 5 6 0 -1.389253 -0.001692 -0.413440 6 6 0 -1.069968 -1.205669 0.181386 7 1 0 1.277820 -2.124095 -0.342681 8 1 0 1.562282 0.004008 -1.477520 9 1 0 -1.565775 -0.004415 -1.475052 10 1 0 -1.086730 -1.274056 1.253247 11 1 0 -1.279568 -2.126008 -0.330789 12 1 0 1.093107 -1.280143 1.246559 13 1 0 1.276222 2.124940 -0.332549 14 1 0 1.098145 1.274058 1.253470 15 1 0 -1.100892 1.286945 1.246181 16 1 0 -1.272587 2.122271 -0.348359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357889 3.7646277 2.3831373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9084115043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602797058 A.U. after 14 cycles Convg = 0.4349D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001102455 -0.000160090 -0.000748579 2 6 -0.000084527 0.000833084 -0.000234437 3 6 -0.000688284 -0.000497020 0.000655134 4 6 0.000497354 0.000143100 -0.000682744 5 6 -0.000032006 0.000298828 0.000172827 6 6 -0.000968926 -0.000608076 0.000455982 7 1 -0.000089979 -0.000140080 0.000181453 8 1 0.000166401 0.000103624 0.000023734 9 1 -0.000015753 -0.000054488 0.000191421 10 1 -0.000245869 0.000036850 0.000246541 11 1 0.000222784 -0.000050909 -0.000039185 12 1 0.000169730 0.000189831 -0.000202400 13 1 -0.000001261 0.000042512 0.000004057 14 1 -0.000045225 -0.000152654 0.000015513 15 1 0.000100041 0.000033380 -0.000030697 16 1 -0.000086932 -0.000017893 -0.000008620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102455 RMS 0.000369325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001216487 RMS 0.000188668 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 11 12 13 14 15 16 17 Eigenvalues --- -0.12262 0.00487 0.01301 0.01820 0.01955 Eigenvalues --- 0.02245 0.02775 0.04129 0.05230 0.05598 Eigenvalues --- 0.06011 0.06257 0.06404 0.06557 0.07113 Eigenvalues --- 0.07834 0.07955 0.08173 0.08276 0.08671 Eigenvalues --- 0.09742 0.09855 0.14596 0.14941 0.15487 Eigenvalues --- 0.16682 0.19375 0.26663 0.34445 0.34448 Eigenvalues --- 0.34451 0.34456 0.34458 0.34460 0.34461 Eigenvalues --- 0.34485 0.34618 0.35705 0.37937 0.39850 Eigenvalues --- 0.40361 0.453651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16834 0.00639 0.00232 -0.15535 -0.01448 R6 R7 R8 R9 R10 1 0.62625 0.00154 -0.00435 -0.14918 -0.00369 R11 R12 R13 R14 R15 1 0.00027 0.13767 -0.02223 0.00300 0.00584 R16 A1 A2 A3 A4 1 -0.55836 -0.03893 -0.02276 -0.00350 0.03421 A5 A6 A7 A8 A9 1 -0.00914 -0.01994 -0.10769 0.02314 0.03765 A10 A11 A12 A13 A14 1 0.04408 -0.07767 0.01296 -0.10152 -0.06333 A15 A16 A17 A18 A19 1 0.02757 0.01899 0.03980 0.01241 0.06185 A20 A21 A22 A23 A24 1 -0.01576 -0.04054 -0.02987 -0.02633 -0.00544 A25 A26 A27 A28 A29 1 0.11392 0.01309 -0.00157 0.08772 0.00773 A30 D1 D2 D3 D4 1 0.02341 0.12017 0.10932 -0.01638 -0.02722 D5 D6 D7 D8 D9 1 0.08538 0.09514 -0.05844 0.09841 0.10816 D10 D11 D12 D13 D14 1 -0.04542 -0.00155 -0.01787 -0.01636 -0.00042 D15 D16 D17 D18 D19 1 -0.01674 -0.01523 0.00055 -0.01577 -0.01425 D20 D21 D22 D23 D24 1 -0.06356 -0.07073 0.06610 0.05893 -0.08143 D25 D26 D27 D28 D29 1 -0.08860 0.03467 -0.09551 0.04692 -0.08326 D30 D31 D32 D33 D34 1 0.04194 0.03109 -0.02537 -0.01036 -0.00921 D35 D36 D37 D38 D39 1 -0.03396 -0.01895 -0.01780 -0.03151 -0.01650 D40 D41 D42 1 -0.01535 -0.01683 -0.00458 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04993 0.16834 -0.00142 -0.12262 2 R2 0.00256 0.00639 -0.00014 0.00487 3 R3 0.00151 0.00232 -0.00020 0.01301 4 R4 -0.04872 -0.15535 0.00004 0.01820 5 R5 -0.00123 -0.01448 0.00004 0.01955 6 R6 0.60910 0.62625 0.00020 0.02245 7 R7 -0.00556 0.00154 -0.00059 0.02775 8 R8 -0.00453 -0.00435 0.00012 0.04129 9 R9 -0.04952 -0.14918 -0.00002 0.05230 10 R10 -0.00450 -0.00369 -0.00024 0.05598 11 R11 -0.00556 0.00027 -0.00028 0.06011 12 R12 0.03525 0.13767 -0.00001 0.06257 13 R13 -0.00122 -0.02223 0.00001 0.06404 14 R14 0.00155 0.00300 -0.00002 0.06557 15 R15 0.00255 0.00584 -0.00003 0.07113 16 R16 -0.55637 -0.55836 -0.00003 0.07834 17 A1 -0.05052 -0.03893 -0.00019 0.07955 18 A2 -0.01110 -0.02276 -0.00003 0.08173 19 A3 -0.01768 -0.00350 0.00001 0.08276 20 A4 -0.05273 0.03421 0.00000 0.08671 21 A5 0.02068 -0.00914 0.00007 0.09742 22 A6 0.02644 -0.01994 0.00011 0.09855 23 A7 -0.08203 -0.10769 0.00025 0.14596 24 A8 0.02941 0.02314 -0.00007 0.14941 25 A9 0.01943 0.03765 -0.00012 0.15487 26 A10 -0.02363 0.04408 -0.00032 0.16682 27 A11 -0.02905 -0.07767 0.00000 0.19375 28 A12 0.02183 0.01296 0.00033 0.26663 29 A13 -0.08364 -0.10152 0.00007 0.34445 30 A14 -0.03513 -0.06333 0.00001 0.34448 31 A15 -0.01615 0.02757 -0.00001 0.34451 32 A16 0.02604 0.01899 0.00000 0.34456 33 A17 0.02331 0.03980 -0.00004 0.34458 34 A18 0.02197 0.01241 0.00002 0.34460 35 A19 -0.00246 0.06185 -0.00003 0.34461 36 A20 0.00518 -0.01576 -0.00004 0.34485 37 A21 -0.00757 -0.04054 0.00000 0.34618 38 A22 -0.01295 -0.02987 0.00007 0.35705 39 A23 -0.03899 -0.02633 -0.00017 0.37937 40 A24 -0.01813 -0.00544 -0.00007 0.39850 41 A25 0.16282 0.11392 0.00035 0.40361 42 A26 0.02466 0.01309 -0.00011 0.45365 43 A27 -0.03765 -0.00157 0.000001000.00000 44 A28 0.11391 0.08772 0.000001000.00000 45 A29 -0.01665 0.00773 0.000001000.00000 46 A30 0.03678 0.02341 0.000001000.00000 47 D1 0.13152 0.12017 0.000001000.00000 48 D2 0.14213 0.10932 0.000001000.00000 49 D3 -0.03846 -0.01638 0.000001000.00000 50 D4 -0.02784 -0.02722 0.000001000.00000 51 D5 0.09219 0.08538 0.000001000.00000 52 D6 0.16523 0.09514 0.000001000.00000 53 D7 0.01532 -0.05844 0.000001000.00000 54 D8 0.08042 0.09841 0.000001000.00000 55 D9 0.15346 0.10816 0.000001000.00000 56 D10 0.00355 -0.04542 0.000001000.00000 57 D11 0.04322 -0.00155 0.000001000.00000 58 D12 0.04562 -0.01787 0.000001000.00000 59 D13 0.05801 -0.01636 0.000001000.00000 60 D14 0.03300 -0.00042 0.000001000.00000 61 D15 0.03541 -0.01674 0.000001000.00000 62 D16 0.04780 -0.01523 0.000001000.00000 63 D17 0.04567 0.00055 0.000001000.00000 64 D18 0.04808 -0.01577 0.000001000.00000 65 D19 0.06047 -0.01425 0.000001000.00000 66 D20 -0.10553 -0.06356 0.000001000.00000 67 D21 -0.08948 -0.07073 0.000001000.00000 68 D22 -0.02247 0.06610 0.000001000.00000 69 D23 -0.00643 0.05893 0.000001000.00000 70 D24 -0.17318 -0.08143 0.000001000.00000 71 D25 -0.15714 -0.08860 0.000001000.00000 72 D26 0.02771 0.03467 0.000001000.00000 73 D27 -0.12370 -0.09551 0.000001000.00000 74 D28 0.01428 0.04692 0.000001000.00000 75 D29 -0.13714 -0.08326 0.000001000.00000 76 D30 0.00982 0.04194 0.000001000.00000 77 D31 0.02044 0.03109 0.000001000.00000 78 D32 -0.00167 -0.02537 0.000001000.00000 79 D33 -0.00145 -0.01036 0.000001000.00000 80 D34 0.01672 -0.00921 0.000001000.00000 81 D35 -0.02213 -0.03396 0.000001000.00000 82 D36 -0.02191 -0.01895 0.000001000.00000 83 D37 -0.00374 -0.01780 0.000001000.00000 84 D38 0.00178 -0.03151 0.000001000.00000 85 D39 0.00200 -0.01650 0.000001000.00000 86 D40 0.02017 -0.01535 0.000001000.00000 87 D41 -0.01587 -0.01683 0.000001000.00000 88 D42 -0.02930 -0.00458 0.000001000.00000 RFO step: Lambda0=1.634100966D-05 Lambda=-2.68209612D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00480924 RMS(Int)= 0.00001563 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60922 -0.00054 0.00000 0.00136 0.00136 2.61058 R2 2.02949 -0.00006 0.00000 -0.00006 -0.00006 2.02943 R3 2.02966 0.00007 0.00000 0.00039 0.00039 2.03005 R4 2.61220 0.00040 0.00000 -0.00153 -0.00153 2.61067 R5 2.03361 0.00013 0.00000 0.00048 0.00048 2.03410 R6 4.03497 -0.00058 0.00000 0.00716 0.00715 4.04213 R7 2.02956 -0.00004 0.00000 -0.00012 -0.00012 2.02944 R8 2.03024 0.00000 0.00000 -0.00015 -0.00015 2.03009 R9 2.61298 0.00021 0.00000 -0.00225 -0.00225 2.61073 R10 2.03033 -0.00005 0.00000 -0.00023 -0.00023 2.03009 R11 2.02957 -0.00001 0.00000 -0.00012 -0.00012 2.02945 R12 2.60845 -0.00023 0.00000 0.00219 0.00219 2.61064 R13 2.03371 0.00016 0.00000 0.00040 0.00040 2.03410 R14 2.02989 0.00002 0.00000 0.00018 0.00018 2.03007 R15 2.02939 -0.00004 0.00000 0.00003 0.00003 2.02942 R16 4.04496 0.00122 0.00000 -0.00214 -0.00213 4.04282 A1 2.08997 -0.00002 0.00000 -0.00189 -0.00190 2.08808 A2 2.07378 0.00003 0.00000 0.00055 0.00055 2.07433 A3 2.00241 -0.00002 0.00000 -0.00074 -0.00074 2.00167 A4 2.12212 -0.00001 0.00000 0.00125 0.00124 2.12337 A5 2.05152 -0.00003 0.00000 -0.00158 -0.00158 2.04994 A6 2.05005 0.00001 0.00000 0.00002 0.00002 2.05007 A7 1.80368 0.00024 0.00000 0.00082 0.00081 1.80449 A8 2.08806 -0.00003 0.00000 0.00002 0.00002 2.08808 A9 2.07182 0.00003 0.00000 0.00237 0.00237 2.07419 A10 1.76369 -0.00011 0.00000 0.00020 0.00021 1.76390 A11 1.60188 -0.00012 0.00000 -0.00604 -0.00603 1.59585 A12 2.00148 -0.00002 0.00000 0.00008 0.00007 2.00155 A13 1.80633 0.00012 0.00000 -0.00159 -0.00160 1.80473 A14 1.59915 -0.00008 0.00000 -0.00354 -0.00354 1.59561 A15 1.76545 -0.00003 0.00000 -0.00125 -0.00124 1.76421 A16 2.07361 0.00007 0.00000 0.00059 0.00058 2.07418 A17 2.08609 -0.00007 0.00000 0.00190 0.00190 2.08799 A18 2.00076 0.00000 0.00000 0.00073 0.00072 2.00148 A19 2.12388 -0.00006 0.00000 -0.00056 -0.00056 2.12332 A20 2.04923 -0.00002 0.00000 0.00074 0.00074 2.04998 A21 2.04972 0.00007 0.00000 0.00027 0.00027 2.05000 A22 2.07365 0.00003 0.00000 0.00055 0.00053 2.07418 A23 2.09075 -0.00004 0.00000 -0.00251 -0.00251 2.08824 A24 2.00236 -0.00002 0.00000 -0.00073 -0.00073 2.00163 A25 1.80351 -0.00013 0.00000 0.00087 0.00086 1.80437 A26 1.76674 0.00003 0.00000 -0.00277 -0.00277 1.76397 A27 1.58900 0.00012 0.00000 0.00640 0.00640 1.59540 A28 1.80327 -0.00010 0.00000 0.00134 0.00133 1.80460 A29 1.58923 0.00018 0.00000 0.00622 0.00622 1.59545 A30 1.76554 -0.00002 0.00000 -0.00182 -0.00182 1.76373 D1 3.07540 -0.00026 0.00000 -0.00373 -0.00374 3.07166 D2 0.30683 -0.00018 0.00000 -0.00276 -0.00276 0.30406 D3 -0.59313 -0.00027 0.00000 -0.00827 -0.00827 -0.60141 D4 2.92149 -0.00019 0.00000 -0.00730 -0.00730 2.91418 D5 -1.13684 0.00001 0.00000 0.00613 0.00613 -1.13071 D6 -3.07763 -0.00001 0.00000 0.00529 0.00529 -3.07234 D7 0.60104 0.00003 0.00000 0.00023 0.00023 0.60128 D8 1.63203 -0.00008 0.00000 0.00483 0.00483 1.63686 D9 -0.30877 -0.00011 0.00000 0.00399 0.00400 -0.30477 D10 -2.91328 -0.00007 0.00000 -0.00106 -0.00106 -2.91434 D11 0.00864 -0.00008 0.00000 -0.00792 -0.00792 0.00072 D12 2.10601 -0.00001 0.00000 -0.00862 -0.00862 2.09739 D13 -2.16120 -0.00004 0.00000 -0.00885 -0.00885 -2.17005 D14 2.17884 -0.00006 0.00000 -0.00748 -0.00749 2.17135 D15 -2.00697 0.00001 0.00000 -0.00819 -0.00819 -2.01516 D16 0.00900 -0.00002 0.00000 -0.00841 -0.00842 0.00059 D17 -2.08722 -0.00012 0.00000 -0.00877 -0.00877 -2.09599 D18 0.01016 -0.00005 0.00000 -0.00947 -0.00947 0.00068 D19 2.02613 -0.00007 0.00000 -0.00970 -0.00970 2.01643 D20 1.12603 0.00005 0.00000 0.00358 0.00358 1.12960 D21 -1.63987 0.00005 0.00000 0.00215 0.00215 -1.63772 D22 -0.61078 0.00005 0.00000 0.00854 0.00854 -0.60224 D23 2.90651 0.00005 0.00000 0.00711 0.00712 2.91363 D24 3.06993 0.00006 0.00000 0.00182 0.00181 3.07175 D25 0.30404 0.00006 0.00000 0.00039 0.00039 0.30443 D26 0.59200 0.00023 0.00000 0.00941 0.00941 0.60141 D27 -3.07531 0.00017 0.00000 0.00358 0.00358 -3.07173 D28 -2.92539 0.00021 0.00000 0.01093 0.01093 -2.91446 D29 -0.30952 0.00015 0.00000 0.00510 0.00510 -0.30441 D30 1.13001 -0.00020 0.00000 0.00002 0.00001 1.13002 D31 -1.63856 -0.00011 0.00000 0.00099 0.00099 -1.63758 D32 0.00486 0.00001 0.00000 -0.00432 -0.00432 0.00054 D33 -2.08918 -0.00006 0.00000 -0.00687 -0.00687 -2.09606 D34 2.17865 -0.00009 0.00000 -0.00732 -0.00733 2.17132 D35 -2.16868 0.00007 0.00000 -0.00140 -0.00140 -2.17008 D36 2.02047 -0.00001 0.00000 -0.00395 -0.00395 2.01651 D37 0.00511 -0.00003 0.00000 -0.00440 -0.00441 0.00070 D38 2.09902 0.00006 0.00000 -0.00179 -0.00178 2.09724 D39 0.00498 -0.00002 0.00000 -0.00433 -0.00433 0.00064 D40 -2.01038 -0.00004 0.00000 -0.00479 -0.00478 -2.01516 D41 -1.13122 0.00006 0.00000 0.00106 0.00106 -1.13016 D42 1.63458 0.00004 0.00000 0.00258 0.00258 1.63716 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.015973 0.001800 NO RMS Displacement 0.004809 0.001200 NO Predicted change in Energy=-5.261217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667144 2.707551 0.243007 2 6 0 1.409707 1.554799 0.075098 3 6 0 0.874532 0.427372 -0.517406 4 6 0 -0.661087 -0.167938 0.847439 5 6 0 -0.586147 0.781833 1.847922 6 6 0 -0.869548 2.112357 1.607276 7 1 0 1.094273 3.543053 0.765325 8 1 0 2.269781 1.421868 0.708528 9 1 0 0.020031 0.551009 2.706936 10 1 0 -1.634608 2.358537 0.894449 11 1 0 -0.738875 2.833708 2.392063 12 1 0 -0.059934 2.969094 -0.503304 13 1 0 1.459660 -0.471373 -0.574059 14 1 0 0.160165 0.548294 -1.310584 15 1 0 -1.413813 -0.062623 0.088239 16 1 0 -0.371782 -1.181242 1.054470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381460 0.000000 3 C 2.412561 1.381508 0.000000 4 C 3.224589 2.802235 2.139001 0.000000 5 C 2.802656 2.779175 2.802500 1.381538 0.000000 6 C 2.139371 2.802400 3.224169 2.412583 1.381492 7 H 1.073926 2.128160 3.376559 4.106030 3.408836 8 H 2.106688 1.076397 2.106812 3.337180 3.140731 9 H 3.337720 3.140918 3.337940 2.106784 1.076400 10 H 2.417488 3.253488 3.466773 2.707957 2.119995 11 H 2.571235 3.408862 4.105916 3.376654 2.128287 12 H 1.074257 2.120053 2.708094 3.467977 3.254117 13 H 3.376571 2.128209 1.073931 2.571050 3.409083 14 H 2.707963 2.120029 1.074278 2.417542 3.253873 15 H 3.468169 3.253996 2.417318 1.074278 2.120052 16 H 4.106160 3.408635 2.571329 1.073939 2.128188 6 7 8 9 10 6 C 0.000000 7 H 2.571451 0.000000 8 H 3.337650 2.425792 0.000000 9 H 2.106754 3.725074 3.132635 0.000000 10 H 1.074264 2.977673 4.019474 3.047966 0.000000 11 H 1.073924 2.551446 3.725532 2.426066 1.808583 12 H 2.417442 1.808602 3.047953 4.019847 2.192281 13 H 4.105983 4.247713 2.426044 3.725953 4.442905 14 H 3.467061 3.761719 3.048020 4.019965 3.370514 15 H 2.708180 4.444079 4.019619 3.047955 2.561394 16 H 3.376561 4.954986 3.724744 2.425872 3.761699 11 12 13 14 15 11 H 0.000000 12 H 2.976986 0.000000 13 H 4.955300 3.761779 0.000000 14 H 4.443083 2.561331 1.808557 0.000000 15 H 3.761898 3.372569 2.977006 2.192564 0.000000 16 H 4.247792 4.444008 2.551510 2.977877 1.808519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.070572 -1.205682 0.178113 2 6 0 1.389471 0.000955 -0.414139 3 6 0 1.068725 1.206879 0.178680 4 6 0 -1.070275 1.205697 0.178119 5 6 0 -1.389704 -0.000964 -0.413982 6 6 0 -1.068799 -1.206885 0.178719 7 1 0 1.277109 -2.122970 -0.340772 8 1 0 1.566035 0.001258 -1.475956 9 1 0 -1.566599 -0.001335 -1.475747 10 1 0 -1.094933 -1.280918 1.250110 11 1 0 -1.274337 -2.124813 -0.339427 12 1 0 1.097347 -1.280376 1.249436 13 1 0 1.274443 2.124742 -0.339524 14 1 0 1.095312 1.280954 1.250071 15 1 0 -1.097252 1.280475 1.249451 16 1 0 -1.277066 2.122978 -0.340705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352871 3.7603506 2.3810640 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8522405985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602802315 A.U. after 10 cycles Convg = 0.7238D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095432 -0.000013316 -0.000037795 2 6 -0.000039962 0.000069388 -0.000019980 3 6 0.000024665 -0.000038725 0.000002712 4 6 -0.000032032 -0.000036474 0.000006453 5 6 0.000004970 0.000094587 -0.000033741 6 6 -0.000061005 -0.000081355 0.000088519 7 1 0.000003821 0.000010881 -0.000001606 8 1 -0.000009794 -0.000002635 -0.000031054 9 1 -0.000026530 0.000004052 -0.000012210 10 1 0.000012409 0.000008996 0.000000180 11 1 -0.000006425 -0.000004878 0.000017860 12 1 -0.000000519 -0.000001014 0.000008737 13 1 0.000008264 -0.000004844 -0.000001710 14 1 0.000006886 -0.000003589 0.000012250 15 1 0.000018374 0.000003339 -0.000000914 16 1 0.000001446 -0.000004413 0.000002297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095432 RMS 0.000033471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093386 RMS 0.000019215 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 11 12 13 14 15 16 17 18 Eigenvalues --- -0.11744 0.00414 0.01252 0.01676 0.01957 Eigenvalues --- 0.02280 0.02906 0.04148 0.05232 0.05578 Eigenvalues --- 0.05993 0.06254 0.06399 0.06553 0.07102 Eigenvalues --- 0.07838 0.07962 0.08171 0.08278 0.08666 Eigenvalues --- 0.09749 0.09842 0.14591 0.14946 0.15482 Eigenvalues --- 0.16682 0.19383 0.26605 0.34446 0.34448 Eigenvalues --- 0.34451 0.34456 0.34459 0.34460 0.34461 Eigenvalues --- 0.34485 0.34618 0.35707 0.37937 0.39852 Eigenvalues --- 0.40343 0.453691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.16641 0.00623 0.00252 -0.15658 -0.01430 R6 R7 R8 R9 R10 1 0.64306 0.00092 -0.00484 -0.15019 -0.00448 R11 R12 R13 R14 R15 1 -0.00014 0.13674 -0.02185 0.00304 0.00575 R16 A1 A2 A3 A4 1 -0.53769 -0.03760 -0.02076 -0.00148 0.03397 A5 A6 A7 A8 A9 1 -0.00914 -0.01817 -0.11233 0.02743 0.03749 A10 A11 A12 A13 A14 1 0.04147 -0.08462 0.01532 -0.10742 -0.06917 A15 A16 A17 A18 A19 1 0.02661 0.01921 0.04272 0.01483 0.06185 A20 A21 A22 A23 A24 1 -0.01541 -0.03977 -0.02892 -0.02488 -0.00328 A25 A26 A27 A28 A29 1 0.10741 0.00785 -0.00091 0.08214 0.01031 A30 D1 D2 D3 D4 1 0.01670 0.12120 0.10549 -0.00230 -0.01802 D5 D6 D7 D8 D9 1 0.07254 0.08679 -0.08266 0.09010 0.10435 D10 D11 D12 D13 D14 1 -0.06510 -0.00104 -0.01902 -0.01641 0.00183 D15 D16 D17 D18 D19 1 -0.01616 -0.01355 0.00322 -0.01476 -0.01215 D20 D21 D22 D23 D24 1 -0.05225 -0.06308 0.08769 0.07686 -0.07427 D25 D26 D27 D28 D29 1 -0.08510 0.02368 -0.09472 0.03948 -0.07891 D30 D31 D32 D33 D34 1 0.05384 0.03813 -0.02672 -0.01328 -0.01428 D35 D36 D37 D38 D39 1 -0.03149 -0.01805 -0.01905 -0.03070 -0.01726 D40 D41 D42 1 -0.01827 -0.02801 -0.01221 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04999 0.16641 -0.00005 -0.11744 2 R2 0.00257 0.00623 -0.00001 0.00414 3 R3 0.00154 0.00252 0.00000 0.01252 4 R4 -0.04887 -0.15658 -0.00001 0.01676 5 R5 -0.00120 -0.01430 0.00000 0.01957 6 R6 0.60967 0.64306 -0.00002 0.02280 7 R7 -0.00555 0.00092 0.00000 0.02906 8 R8 -0.00452 -0.00484 -0.00002 0.04148 9 R9 -0.04939 -0.15019 -0.00001 0.05232 10 R10 -0.00450 -0.00448 -0.00001 0.05578 11 R11 -0.00555 -0.00014 -0.00002 0.05993 12 R12 0.03532 0.13674 -0.00001 0.06254 13 R13 -0.00119 -0.02185 0.00000 0.06399 14 R14 0.00157 0.00304 0.00000 0.06553 15 R15 0.00256 0.00575 0.00001 0.07102 16 R16 -0.55632 -0.53769 0.00000 0.07838 17 A1 -0.05057 -0.03760 -0.00001 0.07962 18 A2 -0.01168 -0.02076 -0.00001 0.08171 19 A3 -0.01789 -0.00148 0.00000 0.08278 20 A4 -0.05247 0.03397 0.00000 0.08666 21 A5 0.02060 -0.00914 -0.00002 0.09749 22 A6 0.02626 -0.01817 0.00001 0.09842 23 A7 -0.08206 -0.11233 0.00001 0.14591 24 A8 0.02932 0.02743 -0.00001 0.14946 25 A9 0.01912 0.03749 -0.00001 0.15482 26 A10 -0.02362 0.04147 -0.00002 0.16682 27 A11 -0.02901 -0.08462 0.00001 0.19383 28 A12 0.02157 0.01532 0.00011 0.26605 29 A13 -0.08365 -0.10742 0.00000 0.34446 30 A14 -0.03522 -0.06917 0.00001 0.34448 31 A15 -0.01608 0.02661 0.00000 0.34451 32 A16 0.02561 0.01921 0.00001 0.34456 33 A17 0.02310 0.04272 0.00001 0.34459 34 A18 0.02175 0.01483 0.00001 0.34460 35 A19 -0.00268 0.06185 0.00001 0.34461 36 A20 0.00536 -0.01541 0.00000 0.34485 37 A21 -0.00746 -0.03977 0.00000 0.34618 38 A22 -0.01368 -0.02892 -0.00006 0.35707 39 A23 -0.03890 -0.02488 0.00000 0.37937 40 A24 -0.01842 -0.00328 0.00004 0.39852 41 A25 0.16289 0.10741 0.00006 0.40343 42 A26 0.02496 0.00785 -0.00007 0.45369 43 A27 -0.03762 -0.00091 0.000001000.00000 44 A28 0.11380 0.08214 0.000001000.00000 45 A29 -0.01627 0.01031 0.000001000.00000 46 A30 0.03691 0.01670 0.000001000.00000 47 D1 0.13133 0.12120 0.000001000.00000 48 D2 0.14191 0.10549 0.000001000.00000 49 D3 -0.03877 -0.00230 0.000001000.00000 50 D4 -0.02819 -0.01802 0.000001000.00000 51 D5 0.09213 0.07254 0.000001000.00000 52 D6 0.16526 0.08679 0.000001000.00000 53 D7 0.01502 -0.08266 0.000001000.00000 54 D8 0.08039 0.09010 0.000001000.00000 55 D9 0.15352 0.10435 0.000001000.00000 56 D10 0.00328 -0.06510 0.000001000.00000 57 D11 0.04303 -0.00104 0.000001000.00000 58 D12 0.04552 -0.01902 0.000001000.00000 59 D13 0.05783 -0.01641 0.000001000.00000 60 D14 0.03259 0.00183 0.000001000.00000 61 D15 0.03508 -0.01616 0.000001000.00000 62 D16 0.04739 -0.01355 0.000001000.00000 63 D17 0.04524 0.00322 0.000001000.00000 64 D18 0.04773 -0.01476 0.000001000.00000 65 D19 0.06004 -0.01215 0.000001000.00000 66 D20 -0.10516 -0.05225 0.000001000.00000 67 D21 -0.08932 -0.06308 0.000001000.00000 68 D22 -0.02187 0.08769 0.000001000.00000 69 D23 -0.00602 0.07686 0.000001000.00000 70 D24 -0.17299 -0.07427 0.000001000.00000 71 D25 -0.15715 -0.08510 0.000001000.00000 72 D26 0.02782 0.02368 0.000001000.00000 73 D27 -0.12366 -0.09472 0.000001000.00000 74 D28 0.01459 0.03948 0.000001000.00000 75 D29 -0.13688 -0.07891 0.000001000.00000 76 D30 0.00984 0.05384 0.000001000.00000 77 D31 0.02043 0.03813 0.000001000.00000 78 D32 -0.00222 -0.02672 0.000001000.00000 79 D33 -0.00223 -0.01328 0.000001000.00000 80 D34 0.01594 -0.01428 0.000001000.00000 81 D35 -0.02209 -0.03149 0.000001000.00000 82 D36 -0.02209 -0.01805 0.000001000.00000 83 D37 -0.00392 -0.01905 0.000001000.00000 84 D38 0.00186 -0.03070 0.000001000.00000 85 D39 0.00185 -0.01726 0.000001000.00000 86 D40 0.02002 -0.01827 0.000001000.00000 87 D41 -0.01620 -0.02801 0.000001000.00000 88 D42 -0.02942 -0.01221 0.000001000.00000 RFO step: Lambda0=1.744645154D-08 Lambda=-1.66560659D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037289 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00003 0.00000 0.00000 0.00000 2.61058 R2 2.02943 0.00001 0.00000 0.00003 0.00003 2.02945 R3 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R4 2.61067 0.00002 0.00000 0.00000 0.00000 2.61067 R5 2.03410 -0.00003 0.00000 -0.00006 -0.00006 2.03404 R6 4.04213 0.00002 0.00000 0.00040 0.00040 4.04253 R7 2.02944 0.00001 0.00000 0.00003 0.00003 2.02946 R8 2.03009 -0.00001 0.00000 -0.00004 -0.00004 2.03005 R9 2.61073 0.00003 0.00000 0.00000 0.00000 2.61073 R10 2.03009 -0.00001 0.00000 -0.00003 -0.00003 2.03006 R11 2.02945 0.00000 0.00000 0.00001 0.00001 2.02946 R12 2.61064 -0.00007 0.00000 -0.00007 -0.00007 2.61057 R13 2.03410 -0.00003 0.00000 -0.00006 -0.00006 2.03404 R14 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R15 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R16 4.04282 0.00009 0.00000 0.00042 0.00042 4.04325 A1 2.08808 0.00000 0.00000 0.00008 0.00008 2.08815 A2 2.07433 0.00000 0.00000 0.00004 0.00004 2.07436 A3 2.00167 0.00000 0.00000 0.00002 0.00002 2.00168 A4 2.12337 0.00005 0.00000 0.00024 0.00024 2.12360 A5 2.04994 -0.00002 0.00000 -0.00002 -0.00002 2.04992 A6 2.05007 -0.00004 0.00000 -0.00013 -0.00013 2.04994 A7 1.80449 0.00000 0.00000 -0.00007 -0.00007 1.80443 A8 2.08808 0.00000 0.00000 0.00002 0.00002 2.08809 A9 2.07419 0.00000 0.00000 0.00003 0.00003 2.07422 A10 1.76390 0.00002 0.00000 0.00014 0.00014 1.76403 A11 1.59585 -0.00002 0.00000 -0.00021 -0.00021 1.59563 A12 2.00155 0.00000 0.00000 0.00002 0.00002 2.00158 A13 1.80473 0.00000 0.00000 -0.00013 -0.00013 1.80460 A14 1.59561 -0.00001 0.00000 -0.00009 -0.00009 1.59552 A15 1.76421 0.00000 0.00000 -0.00009 -0.00009 1.76412 A16 2.07418 0.00000 0.00000 0.00001 0.00001 2.07420 A17 2.08799 0.00000 0.00000 0.00010 0.00010 2.08809 A18 2.00148 0.00000 0.00000 0.00004 0.00004 2.00152 A19 2.12332 0.00006 0.00000 0.00023 0.00023 2.12354 A20 2.04998 -0.00003 0.00000 -0.00005 -0.00005 2.04993 A21 2.05000 -0.00003 0.00000 -0.00006 -0.00006 2.04994 A22 2.07418 0.00001 0.00000 0.00007 0.00007 2.07424 A23 2.08824 -0.00001 0.00000 0.00001 0.00001 2.08825 A24 2.00163 0.00000 0.00000 0.00004 0.00004 2.00166 A25 1.80437 0.00000 0.00000 -0.00009 -0.00009 1.80428 A26 1.76397 0.00002 0.00000 -0.00002 -0.00002 1.76395 A27 1.59540 -0.00001 0.00000 -0.00015 -0.00015 1.59525 A28 1.80460 -0.00002 0.00000 -0.00011 -0.00011 1.80449 A29 1.59545 -0.00001 0.00000 -0.00026 -0.00026 1.59519 A30 1.76373 0.00003 0.00000 0.00015 0.00015 1.76388 D1 3.07166 -0.00001 0.00000 0.00025 0.00025 3.07191 D2 0.30406 0.00000 0.00000 0.00001 0.00001 0.30407 D3 -0.60141 -0.00001 0.00000 0.00052 0.00052 -0.60089 D4 2.91418 0.00000 0.00000 0.00027 0.00027 2.91446 D5 -1.13071 0.00003 0.00000 0.00028 0.00028 -1.13043 D6 -3.07234 0.00001 0.00000 0.00014 0.00014 -3.07220 D7 0.60128 0.00001 0.00000 -0.00001 -0.00001 0.60127 D8 1.63686 0.00002 0.00000 0.00054 0.00054 1.63740 D9 -0.30477 0.00000 0.00000 0.00041 0.00041 -0.30436 D10 -2.91434 0.00000 0.00000 0.00026 0.00026 -2.91408 D11 0.00072 0.00000 0.00000 -0.00061 -0.00061 0.00011 D12 2.09739 0.00000 0.00000 -0.00065 -0.00065 2.09674 D13 -2.17005 0.00000 0.00000 -0.00064 -0.00064 -2.17068 D14 2.17135 0.00000 0.00000 -0.00056 -0.00056 2.17079 D15 -2.01516 0.00000 0.00000 -0.00060 -0.00060 -2.01576 D16 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D17 -2.09599 0.00000 0.00000 -0.00057 -0.00057 -2.09656 D18 0.00068 0.00000 0.00000 -0.00060 -0.00060 0.00008 D19 2.01643 0.00000 0.00000 -0.00059 -0.00059 2.01584 D20 1.12960 -0.00001 0.00000 0.00043 0.00043 1.13003 D21 -1.63772 -0.00001 0.00000 0.00009 0.00009 -1.63763 D22 -0.60224 0.00001 0.00000 0.00062 0.00062 -0.60163 D23 2.91363 0.00000 0.00000 0.00027 0.00027 2.91390 D24 3.07175 0.00000 0.00000 0.00028 0.00028 3.07203 D25 0.30443 0.00000 0.00000 -0.00006 -0.00006 0.30437 D26 0.60141 -0.00001 0.00000 -0.00021 -0.00021 0.60120 D27 -3.07173 0.00000 0.00000 0.00002 0.00002 -3.07171 D28 -2.91446 0.00000 0.00000 0.00013 0.00013 -2.91433 D29 -0.30441 0.00000 0.00000 0.00037 0.00037 -0.30405 D30 1.13002 -0.00002 0.00000 0.00030 0.00030 1.13032 D31 -1.63758 -0.00001 0.00000 0.00005 0.00005 -1.63752 D32 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D33 -2.09606 0.00000 0.00000 -0.00051 -0.00051 -2.09657 D34 2.17132 0.00000 0.00000 -0.00051 -0.00051 2.17081 D35 -2.17008 0.00000 0.00000 -0.00058 -0.00058 -2.17066 D36 2.01651 -0.00001 0.00000 -0.00056 -0.00056 2.01596 D37 0.00070 0.00000 0.00000 -0.00055 -0.00055 0.00015 D38 2.09724 0.00000 0.00000 -0.00056 -0.00056 2.09668 D39 0.00064 0.00000 0.00000 -0.00053 -0.00053 0.00011 D40 -2.01516 0.00000 0.00000 -0.00053 -0.00053 -2.01569 D41 -1.13016 0.00002 0.00000 0.00014 0.00014 -1.13002 D42 1.63716 0.00002 0.00000 0.00048 0.00048 1.63764 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-7.455782D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3382 1.5075 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0859 1.1002 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0879 1.0985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5074 1.3383 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 2.139 1.5551 3.8135 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.1002 1.086 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 1.0985 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5073 1.3383 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 1.0985 1.0879 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.1002 1.086 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3383 1.5073 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 1.0878 1.0985 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0859 1.1002 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1394 3.3844 1.5551 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 119.6379 122.0173 109.9228 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8502 121.7043 109.8493 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6872 116.2779 106.7385 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.66 125.2099 99.9954 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.4529 119.2343 128.1619 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4604 115.5523 131.837 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3899 100.0001 57.1596 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.638 113.0362 122.0053 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8423 113.1132 121.7093 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0638 111.2973 111.1134 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4353 112.7473 102.4316 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6806 106.7375 116.285 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.4035 99.999 57.0874 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4218 112.7367 103.3196 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0817 111.2919 110.263 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.842 113.1255 121.7042 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6329 113.0398 122.0182 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6762 106.7381 116.2771 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6572 125.2074 125.2106 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.4551 115.5575 119.2302 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4561 119.2316 115.5559 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8415 121.7007 113.1161 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6473 122.0084 113.0421 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6849 116.2904 106.7335 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3827 60.7979 112.6243 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0681 98.1677 108.0731 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4098 112.1373 109.4465 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3958 60.7986 100.0014 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4124 112.1368 112.7434 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.054 98.1534 111.2954 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9931 179.6157 -120.6248 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4215 0.3218 60.1637 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.458 -0.6523 -3.4615 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9704 -179.9462 177.327 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7848 -118.8123 -83.7442 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0322 122.7797 -179.6086 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4505 1.3305 0.6546 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.7853 60.5047 95.4237 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4621 -57.9033 -0.4407 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9794 -179.3525 179.8224 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0411 0.0013 21.791 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1716 120.4184 141.1367 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3346 -119.6837 -93.9479 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.4094 119.6851 137.0665 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4602 -119.8979 -103.5878 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0337 0.0 21.3276 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.0913 -120.4067 -98.0981 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0391 0.0104 21.2476 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.533 119.9083 146.1631 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7214 118.809 84.9246 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8342 -60.5056 -94.3793 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.5059 -1.3263 -0.645 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9384 179.3591 -179.949 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9983 -122.7883 179.6184 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4426 57.897 0.3145 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4581 0.6503 1.3247 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9971 -179.6063 122.7751 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9864 179.9417 -179.3486 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4417 -0.3148 -57.8982 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7454 98.6797 118.8086 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8262 -80.6142 -60.4029 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0308 0.0012 -0.0021 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.0952 -114.9929 -120.4126 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.4075 122.2325 119.6884 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3364 -122.2323 -121.6247 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5377 122.7735 117.9648 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0404 -0.0011 -1.9342 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1629 114.9991 122.4947 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0369 0.005 2.0843 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4604 -122.7696 -117.8147 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7533 -98.6832 -118.8157 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8022 80.6083 60.511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667144 2.707551 0.243007 2 6 0 1.409707 1.554799 0.075098 3 6 0 0.874532 0.427372 -0.517406 4 6 0 -0.661087 -0.167938 0.847439 5 6 0 -0.586147 0.781833 1.847922 6 6 0 -0.869548 2.112357 1.607276 7 1 0 1.094273 3.543053 0.765325 8 1 0 2.269781 1.421868 0.708528 9 1 0 0.020031 0.551009 2.706936 10 1 0 -1.634608 2.358537 0.894449 11 1 0 -0.738875 2.833708 2.392063 12 1 0 -0.059934 2.969094 -0.503304 13 1 0 1.459660 -0.471373 -0.574059 14 1 0 0.160165 0.548294 -1.310584 15 1 0 -1.413813 -0.062623 0.088239 16 1 0 -0.371782 -1.181242 1.054470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381460 0.000000 3 C 2.412561 1.381508 0.000000 4 C 3.224589 2.802235 2.139001 0.000000 5 C 2.802656 2.779175 2.802500 1.381538 0.000000 6 C 2.139371 2.802400 3.224169 2.412583 1.381492 7 H 1.073926 2.128160 3.376559 4.106030 3.408836 8 H 2.106688 1.076397 2.106812 3.337180 3.140731 9 H 3.337720 3.140918 3.337940 2.106784 1.076400 10 H 2.417488 3.253488 3.466773 2.707957 2.119995 11 H 2.571235 3.408862 4.105916 3.376654 2.128287 12 H 1.074257 2.120053 2.708094 3.467977 3.254117 13 H 3.376571 2.128209 1.073931 2.571050 3.409083 14 H 2.707963 2.120029 1.074278 2.417542 3.253873 15 H 3.468169 3.253996 2.417318 1.074278 2.120052 16 H 4.106160 3.408635 2.571329 1.073939 2.128188 6 7 8 9 10 6 C 0.000000 7 H 2.571451 0.000000 8 H 3.337650 2.425792 0.000000 9 H 2.106754 3.725074 3.132635 0.000000 10 H 1.074264 2.977673 4.019474 3.047966 0.000000 11 H 1.073924 2.551446 3.725532 2.426066 1.808583 12 H 2.417442 1.808602 3.047953 4.019847 2.192281 13 H 4.105983 4.247713 2.426044 3.725953 4.442905 14 H 3.467061 3.761719 3.048020 4.019965 3.370514 15 H 2.708180 4.444079 4.019619 3.047955 2.561394 16 H 3.376561 4.954986 3.724744 2.425872 3.761699 11 12 13 14 15 11 H 0.000000 12 H 2.976986 0.000000 13 H 4.955300 3.761779 0.000000 14 H 4.443083 2.561331 1.808557 0.000000 15 H 3.761898 3.372569 2.977006 2.192564 0.000000 16 H 4.247792 4.444008 2.551510 2.977877 1.808519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.070572 -1.205682 0.178113 2 6 0 1.389471 0.000955 -0.414139 3 6 0 1.068725 1.206879 0.178680 4 6 0 -1.070275 1.205697 0.178119 5 6 0 -1.389704 -0.000964 -0.413982 6 6 0 -1.068799 -1.206885 0.178719 7 1 0 1.277109 -2.122970 -0.340772 8 1 0 1.566035 0.001258 -1.475956 9 1 0 -1.566599 -0.001335 -1.475747 10 1 0 -1.094933 -1.280918 1.250110 11 1 0 -1.274337 -2.124813 -0.339427 12 1 0 1.097347 -1.280376 1.249436 13 1 0 1.274443 2.124742 -0.339524 14 1 0 1.095312 1.280954 1.250071 15 1 0 -1.097252 1.280475 1.249451 16 1 0 -1.277066 2.122978 -0.340705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352871 3.7603506 2.3810640 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09244 -1.03907 -0.94472 -0.87848 Alpha occ. eigenvalues -- -0.77588 -0.72504 -0.66476 -0.62736 -0.61202 Alpha occ. eigenvalues -- -0.56342 -0.54064 -0.52293 -0.50438 -0.48526 Alpha occ. eigenvalues -- -0.47661 -0.31364 -0.29204 Alpha virt. eigenvalues -- 0.14550 0.17090 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31841 0.34072 0.35698 0.37631 0.38688 Alpha virt. eigenvalues -- 0.38927 0.42537 0.43030 0.48097 0.53543 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84111 0.87176 0.96820 Alpha virt. eigenvalues -- 0.96903 0.98628 1.00494 1.01012 1.07036 Alpha virt. eigenvalues -- 1.08312 1.09475 1.12993 1.16186 1.18655 Alpha virt. eigenvalues -- 1.25691 1.25776 1.31740 1.32583 1.32649 Alpha virt. eigenvalues -- 1.36830 1.37291 1.37350 1.40838 1.41339 Alpha virt. eigenvalues -- 1.43860 1.46653 1.47396 1.61240 1.78601 Alpha virt. eigenvalues -- 1.84843 1.86704 1.97397 2.11098 2.63483 Alpha virt. eigenvalues -- 2.69643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342518 0.439315 -0.105900 -0.020032 -0.033042 0.080987 2 C 0.439315 5.282136 0.439123 -0.033082 -0.086175 -0.033060 3 C -0.105900 0.439123 5.342497 0.081270 -0.033078 -0.020042 4 C -0.020032 -0.033082 0.081270 5.342504 0.439120 -0.105906 5 C -0.033042 -0.086175 -0.033078 0.439120 5.282155 0.439349 6 C 0.080987 -0.033060 -0.020042 -0.105906 0.439349 5.342456 7 H 0.392459 -0.044221 0.003250 0.000121 0.000417 -0.009511 8 H -0.043473 0.407759 -0.043458 0.000476 -0.000293 0.000477 9 H 0.000474 -0.000295 0.000477 -0.043473 0.407760 -0.043471 10 H -0.016303 -0.000077 0.000334 0.000908 -0.054311 0.395186 11 H -0.009523 0.000418 0.000121 0.003249 -0.044198 0.392447 12 H 0.395191 -0.054296 0.000906 0.000333 -0.000074 -0.016297 13 H 0.003250 -0.044211 0.392448 -0.009537 0.000417 0.000121 14 H 0.000907 -0.054304 0.395185 -0.016309 -0.000073 0.000334 15 H 0.000333 -0.000075 -0.016315 0.395169 -0.054294 0.000905 16 H 0.000121 0.000418 -0.009529 0.392448 -0.044216 0.003251 7 8 9 10 11 12 1 C 0.392459 -0.043473 0.000474 -0.016303 -0.009523 0.395191 2 C -0.044221 0.407759 -0.000295 -0.000077 0.000418 -0.054296 3 C 0.003250 -0.043458 0.000477 0.000334 0.000121 0.000906 4 C 0.000121 0.000476 -0.043473 0.000908 0.003249 0.000333 5 C 0.000417 -0.000293 0.407760 -0.054311 -0.044198 -0.000074 6 C -0.009511 0.000477 -0.043471 0.395186 0.392447 -0.016297 7 H 0.468327 -0.002369 -0.000007 0.000227 -0.000082 -0.023481 8 H -0.002369 0.469749 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469790 0.002374 -0.002367 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477454 -0.023484 -0.001579 11 H -0.000082 -0.000007 -0.002367 -0.023484 0.468317 0.000226 12 H -0.023481 0.002373 -0.000006 -0.001579 0.000226 0.477403 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000070 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000907 0.000333 0.000121 2 C -0.044211 -0.054304 -0.000075 0.000418 3 C 0.392448 0.395185 -0.016315 -0.009529 4 C -0.009537 -0.016309 0.395169 0.392448 5 C 0.000417 -0.000073 -0.054294 -0.044216 6 C 0.000121 0.000334 0.000905 0.003251 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000070 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468339 -0.023483 0.000227 -0.000082 14 H -0.023483 0.477445 -0.001579 0.000228 15 H 0.000227 -0.001579 0.477453 -0.023490 16 H -0.000082 0.000228 -0.023490 0.468375 Mulliken atomic charges: 1 1 C -0.427282 2 C -0.219374 3 C -0.427287 4 C -0.427260 5 C -0.219465 6 C -0.427227 7 H 0.214963 8 H 0.208739 9 H 0.208712 10 H 0.217632 11 H 0.214976 12 H 0.217656 13 H 0.214979 14 H 0.217637 15 H 0.217653 16 H 0.214947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005337 2 C -0.010635 3 C 0.005329 4 C 0.005341 5 C -0.010754 6 C 0.005382 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.6548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0002 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8283 YY= -35.7161 ZZ= -36.1427 XY= -0.0059 XZ= 0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9326 YY= 3.1796 ZZ= 2.7530 XY= -0.0059 XZ= 0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0038 ZZZ= 1.4116 XYY= 0.0008 XXY= 0.0031 XXZ= -2.2374 XZZ= 0.0011 YZZ= -0.0005 YYZ= -1.4210 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0043 YYYY= -307.7334 ZZZZ= -89.1549 XXXY= -0.0414 XXXZ= 0.0054 YYYX= -0.0095 YYYZ= 0.0013 ZZZX= 0.0009 ZZZY= 0.0000 XXYY= -116.4465 XXZZ= -75.9748 YYZZ= -68.2324 XXYZ= 0.0011 YYXZ= 0.0004 ZZXY= -0.0060 N-N= 2.288522405985D+02 E-N=-9.960502539375D+02 KE= 2.312138888728D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|19-Mar-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||Molecule Name||0,1|C,0.6671441956,2.70755 07727,0.2430071832|C,1.4097072089,1.5547986911,0.0750983451|C,0.874531 8711,0.4273723173,-0.5174063212|C,-0.661087263,-0.1679380382,0.8474391 446|C,-0.5861472784,0.7818332994,1.8479224486|C,-0.8695478788,2.112357 3478,1.6072761329|H,1.094272638,3.5430525968,0.7653245612|H,2.26978093 13,1.421868282,0.7085284394|H,0.0200312543,0.5510092165,2.7069362381|H ,-1.6346080029,2.3585372735,0.894449083|H,-0.7388748587,2.8337080321,2 .3920632848|H,-0.0599335253,2.969093941,-0.5033044834|H,1.4596603204,- 0.4713728208,-0.5740590597|H,0.1601652363,0.5482944273,-1.3105844507|H ,-1.413813237,-0.0626228424,0.0882391275|H,-0.371781612,-1.181242496,1 .0544703266||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6028023|RMSD=7 .238e-009|RMSF=3.347e-005|Thermal=0.|Dipole=-0.0429222,0.0108191,-0.04 39586|PG=C01 [X(C6H10)]||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 19 09:51:56 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=1,46=1/3; 99//99; ------------- Molecule Name ------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\bw08\Desktop\Anti Gauche Opts\QST 2.chk Charge = 0 Multiplicity = 1 C,0,0.6671441956,2.7075507727,0.2430071832 C,0,1.4097072089,1.5547986911,0.0750983451 C,0,0.8745318711,0.4273723173,-0.5174063212 C,0,-0.661087263,-0.1679380382,0.8474391446 C,0,-0.5861472784,0.7818332994,1.8479224486 C,0,-0.8695478788,2.1123573478,1.6072761329 H,0,1.094272638,3.5430525968,0.7653245612 H,0,2.2697809313,1.421868282,0.7085284394 H,0,0.0200312543,0.5510092165,2.7069362381 H,0,-1.6346080029,2.3585372735,0.894449083 H,0,-0.7388748587,2.8337080321,2.3920632848 H,0,-0.0599335253,2.969093941,-0.5033044834 H,0,1.4596603204,-0.4713728208,-0.5740590597 H,0,0.1601652363,0.5482944273,-1.3105844507 H,0,-1.413813237,-0.0626228424,0.0882391275 H,0,-0.371781612,-1.181242496,1.0544703266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.139 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1394 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6379 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8502 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6872 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.66 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4529 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4604 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3899 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.638 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8423 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0638 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.4353 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6806 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.4035 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.4218 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0817 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.842 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6329 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6762 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6572 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4551 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4561 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8415 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6473 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6849 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3827 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0681 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.4098 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3958 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.4124 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.054 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.9931 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4215 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.458 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9704 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7848 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0322 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4505 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.7853 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4621 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9794 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0411 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1716 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3346 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.4094 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4602 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0337 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.0913 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0391 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.533 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7214 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8342 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.5059 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9384 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.9983 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4426 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4581 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.9971 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9864 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4417 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7454 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8262 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0308 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.0952 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.4075 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3364 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5377 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0404 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1629 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0369 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4604 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7533 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8022 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 0.667144 2.707551 0.243007 2 6 0 1.409707 1.554799 0.075098 3 6 0 0.874532 0.427372 -0.517406 4 6 0 -0.661087 -0.167938 0.847439 5 6 0 -0.586147 0.781833 1.847922 6 6 0 -0.869548 2.112357 1.607276 7 1 0 1.094273 3.543053 0.765325 8 1 0 2.269781 1.421868 0.708528 9 1 0 0.020031 0.551009 2.706936 10 1 0 -1.634608 2.358537 0.894449 11 1 0 -0.738875 2.833708 2.392063 12 1 0 -0.059934 2.969094 -0.503304 13 1 0 1.459660 -0.471373 -0.574059 14 1 0 0.160165 0.548294 -1.310584 15 1 0 -1.413813 -0.062623 0.088239 16 1 0 -0.371782 -1.181242 1.054470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381460 0.000000 3 C 2.412561 1.381508 0.000000 4 C 3.224589 2.802235 2.139001 0.000000 5 C 2.802656 2.779175 2.802500 1.381538 0.000000 6 C 2.139371 2.802400 3.224169 2.412583 1.381492 7 H 1.073926 2.128160 3.376559 4.106030 3.408836 8 H 2.106688 1.076397 2.106812 3.337180 3.140731 9 H 3.337720 3.140918 3.337940 2.106784 1.076400 10 H 2.417488 3.253488 3.466773 2.707957 2.119995 11 H 2.571235 3.408862 4.105916 3.376654 2.128287 12 H 1.074257 2.120053 2.708094 3.467977 3.254117 13 H 3.376571 2.128209 1.073931 2.571050 3.409083 14 H 2.707963 2.120029 1.074278 2.417542 3.253873 15 H 3.468169 3.253996 2.417318 1.074278 2.120052 16 H 4.106160 3.408635 2.571329 1.073939 2.128188 6 7 8 9 10 6 C 0.000000 7 H 2.571451 0.000000 8 H 3.337650 2.425792 0.000000 9 H 2.106754 3.725074 3.132635 0.000000 10 H 1.074264 2.977673 4.019474 3.047966 0.000000 11 H 1.073924 2.551446 3.725532 2.426066 1.808583 12 H 2.417442 1.808602 3.047953 4.019847 2.192281 13 H 4.105983 4.247713 2.426044 3.725953 4.442905 14 H 3.467061 3.761719 3.048020 4.019965 3.370514 15 H 2.708180 4.444079 4.019619 3.047955 2.561394 16 H 3.376561 4.954986 3.724744 2.425872 3.761699 11 12 13 14 15 11 H 0.000000 12 H 2.976986 0.000000 13 H 4.955300 3.761779 0.000000 14 H 4.443083 2.561331 1.808557 0.000000 15 H 3.761898 3.372569 2.977006 2.192564 0.000000 16 H 4.247792 4.444008 2.551510 2.977877 1.808519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.070572 -1.205682 0.178113 2 6 0 1.389471 0.000955 -0.414139 3 6 0 1.068725 1.206879 0.178680 4 6 0 -1.070275 1.205697 0.178119 5 6 0 -1.389704 -0.000964 -0.413982 6 6 0 -1.068799 -1.206885 0.178719 7 1 0 1.277109 -2.122970 -0.340772 8 1 0 1.566035 0.001258 -1.475956 9 1 0 -1.566599 -0.001335 -1.475747 10 1 0 -1.094933 -1.280918 1.250110 11 1 0 -1.274337 -2.124813 -0.339427 12 1 0 1.097347 -1.280376 1.249436 13 1 0 1.274443 2.124742 -0.339524 14 1 0 1.095312 1.280954 1.250071 15 1 0 -1.097252 1.280475 1.249451 16 1 0 -1.277066 2.122978 -0.340705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352871 3.7603506 2.3810640 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8522405985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: \\icfs16.cc.ic.ac.uk\bw08\Desktop\Anti Gauche Opts\QST 2.chk 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602802315 A.U. after 1 cycles Convg = 0.1692D-08 -V/T = 2.0017 S**2 = 0.0000 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. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 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. ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09244 -1.03907 -0.94472 -0.87848 Alpha occ. eigenvalues -- -0.77588 -0.72504 -0.66476 -0.62736 -0.61202 Alpha occ. eigenvalues -- -0.56342 -0.54064 -0.52293 -0.50438 -0.48526 Alpha occ. eigenvalues -- -0.47661 -0.31364 -0.29204 Alpha virt. eigenvalues -- 0.14550 0.17090 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31841 0.34072 0.35698 0.37631 0.38688 Alpha virt. eigenvalues -- 0.38927 0.42537 0.43030 0.48097 0.53543 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84111 0.87176 0.96820 Alpha virt. eigenvalues -- 0.96903 0.98628 1.00494 1.01012 1.07036 Alpha virt. eigenvalues -- 1.08312 1.09475 1.12993 1.16186 1.18655 Alpha virt. eigenvalues -- 1.25691 1.25776 1.31740 1.32583 1.32649 Alpha virt. eigenvalues -- 1.36830 1.37291 1.37350 1.40838 1.41339 Alpha virt. eigenvalues -- 1.43860 1.46653 1.47396 1.61240 1.78601 Alpha virt. eigenvalues -- 1.84843 1.86704 1.97397 2.11098 2.63483 Alpha virt. eigenvalues -- 2.69643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342518 0.439315 -0.105900 -0.020032 -0.033042 0.080987 2 C 0.439315 5.282136 0.439123 -0.033082 -0.086175 -0.033060 3 C -0.105900 0.439123 5.342497 0.081270 -0.033078 -0.020042 4 C -0.020032 -0.033082 0.081270 5.342504 0.439120 -0.105906 5 C -0.033042 -0.086175 -0.033078 0.439120 5.282155 0.439349 6 C 0.080987 -0.033060 -0.020042 -0.105906 0.439349 5.342456 7 H 0.392459 -0.044221 0.003250 0.000121 0.000417 -0.009511 8 H -0.043473 0.407759 -0.043458 0.000476 -0.000293 0.000477 9 H 0.000474 -0.000295 0.000477 -0.043473 0.407760 -0.043471 10 H -0.016303 -0.000077 0.000334 0.000908 -0.054311 0.395186 11 H -0.009523 0.000418 0.000121 0.003249 -0.044198 0.392447 12 H 0.395191 -0.054296 0.000906 0.000333 -0.000074 -0.016297 13 H 0.003250 -0.044211 0.392448 -0.009537 0.000417 0.000121 14 H 0.000907 -0.054304 0.395185 -0.016309 -0.000073 0.000334 15 H 0.000333 -0.000075 -0.016315 0.395169 -0.054294 0.000905 16 H 0.000121 0.000418 -0.009529 0.392448 -0.044216 0.003251 7 8 9 10 11 12 1 C 0.392459 -0.043473 0.000474 -0.016303 -0.009523 0.395191 2 C -0.044221 0.407759 -0.000295 -0.000077 0.000418 -0.054296 3 C 0.003250 -0.043458 0.000477 0.000334 0.000121 0.000906 4 C 0.000121 0.000476 -0.043473 0.000908 0.003249 0.000333 5 C 0.000417 -0.000293 0.407760 -0.054311 -0.044198 -0.000074 6 C -0.009511 0.000477 -0.043471 0.395186 0.392447 -0.016297 7 H 0.468327 -0.002369 -0.000007 0.000227 -0.000082 -0.023481 8 H -0.002369 0.469749 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469790 0.002374 -0.002367 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477454 -0.023484 -0.001579 11 H -0.000082 -0.000007 -0.002367 -0.023484 0.468317 0.000226 12 H -0.023481 0.002373 -0.000006 -0.001579 0.000226 0.477403 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000070 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002374 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000907 0.000333 0.000121 2 C -0.044211 -0.054304 -0.000075 0.000418 3 C 0.392448 0.395185 -0.016315 -0.009529 4 C -0.009537 -0.016309 0.395169 0.392448 5 C 0.000417 -0.000073 -0.054294 -0.044216 6 C 0.000121 0.000334 0.000905 0.003251 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000070 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468339 -0.023483 0.000227 -0.000082 14 H -0.023483 0.477445 -0.001579 0.000228 15 H 0.000227 -0.001579 0.477453 -0.023490 16 H -0.000082 0.000228 -0.023490 0.468375 Mulliken atomic charges: 1 1 C -0.427282 2 C -0.219374 3 C -0.427287 4 C -0.427260 5 C -0.219465 6 C -0.427227 7 H 0.214963 8 H 0.208739 9 H 0.208712 10 H 0.217632 11 H 0.214976 12 H 0.217656 13 H 0.214979 14 H 0.217637 15 H 0.217653 16 H 0.214947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005337 2 C -0.010635 3 C 0.005329 4 C 0.005341 5 C -0.010754 6 C 0.005382 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 Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064267 2 C -0.169069 3 C 0.064438 4 C 0.064554 5 C -0.169197 6 C 0.064445 7 H 0.004995 8 H 0.022955 9 H 0.022948 10 H 0.003717 11 H 0.005004 12 H 0.003759 13 H 0.004954 14 H 0.003682 15 H 0.003676 16 H 0.004874 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073020 2 C -0.146114 3 C 0.073073 4 C 0.073104 5 C -0.146249 6 C 0.073165 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): = 587.6548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0002 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8283 YY= -35.7161 ZZ= -36.1427 XY= -0.0059 XZ= 0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9326 YY= 3.1796 ZZ= 2.7530 XY= -0.0059 XZ= 0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0038 ZZZ= 1.4116 XYY= 0.0008 XXY= 0.0031 XXZ= -2.2374 XZZ= 0.0011 YZZ= -0.0005 YYZ= -1.4210 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0043 YYYY= -307.7334 ZZZZ= -89.1549 XXXY= -0.0414 XXXZ= 0.0054 YYYX= -0.0095 YYYZ= 0.0013 ZZZX= 0.0009 ZZZY= 0.0000 XXYY= -116.4465 XXZZ= -75.9748 YYZZ= -68.2324 XXYZ= 0.0011 YYXZ= 0.0004 ZZXY= -0.0060 N-N= 2.288522405985D+02 E-N=-9.960502542359D+02 KE= 2.312138889727D+02 Exact polarizability: 63.712 -0.011 74.216 0.003 -0.005 50.341 Approx polarizability: 59.545 -0.013 74.131 0.003 -0.007 47.605 Full mass-weighted force constant matrix: Low frequencies --- -840.3089 -4.5364 -2.3619 -0.0005 0.0006 0.0007 Low frequencies --- 4.2189 155.2970 382.4492 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2619424 1.1587157 0.3270607 Diagonal vibrational hyperpolarizability: -0.0316602 0.0440523 -0.5019453 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 -- -840.3089 155.2969 382.4492 Red. masses -- 8.4548 2.2244 5.3962 Frc consts -- 3.5175 0.0316 0.4650 IR Inten -- 1.6479 0.0000 0.0617 Raman Activ -- 27.0299 0.1921 41.7433 Depolar (P) -- 0.7500 0.7500 0.1862 Depolar (U) -- 0.8571 0.8571 0.3140 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 -- 395.4373 442.0989 459.4658 Red. masses -- 4.5470 2.1419 2.1527 Frc consts -- 0.4189 0.2467 0.2678 IR Inten -- 0.0000 12.3094 0.0112 Raman Activ -- 21.0504 18.1203 1.7607 Depolar (P) -- 0.7500 0.7500 0.1242 Depolar (U) -- 0.8571 0.8571 0.2210 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 -0.04 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.11 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.04 -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 -0.13 0.00 0.13 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 -0.12 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.46 0.00 0.18 10 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.17 -0.23 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.15 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.18 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.12 14 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.18 -0.06 15 1 0.22 -0.16 -0.04 -0.24 -0.06 0.09 0.17 0.23 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.15 7 8 9 A A A Frequencies -- 459.8845 494.3425 858.7595 Red. masses -- 1.7186 1.8144 1.4370 Frc consts -- 0.2142 0.2612 0.6244 IR Inten -- 2.7074 0.0404 0.1235 Raman Activ -- 0.6706 8.1854 5.1483 Depolar (P) -- 0.7429 0.2011 0.7293 Depolar (U) -- 0.8525 0.3349 0.8435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 -0.05 0.08 0.02 0.00 0.03 0.01 2 6 -0.02 0.00 0.13 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.01 0.09 -0.03 -0.05 -0.08 0.02 0.00 -0.03 0.01 4 6 0.02 -0.08 0.02 0.05 -0.08 0.02 0.00 -0.04 0.01 5 6 -0.03 0.00 -0.11 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.02 0.08 0.02 0.05 0.08 0.02 0.00 0.04 0.01 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 -0.11 0.00 0.11 0.32 0.00 -0.04 -0.23 0.00 -0.07 9 1 -0.15 0.00 -0.09 -0.32 0.00 -0.04 0.23 0.00 -0.07 10 1 0.10 0.35 0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 -0.04 -0.04 0.27 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 0.08 -0.37 -0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 0.08 0.37 -0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 0.10 -0.35 0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 -0.04 0.04 0.27 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.6242 872.2928 886.2074 Red. masses -- 1.2609 1.4580 1.0881 Frc consts -- 0.5567 0.6536 0.5035 IR Inten -- 15.8560 72.1918 7.4747 Raman Activ -- 1.1272 6.2346 0.6309 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 -0.29 -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 0.13 0.02 -0.02 -0.18 -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 0.18 -0.18 0.01 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 0.13 0.02 0.02 -0.18 -0.18 -0.01 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 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 -- 981.4307 1085.3949 1105.8043 Red. masses -- 1.2301 1.0420 1.8294 Frc consts -- 0.6981 0.7232 1.3180 IR Inten -- 0.0000 0.0000 2.6544 Raman Activ -- 0.7781 3.8410 7.2239 Depolar (P) -- 0.7500 0.7500 0.0447 Depolar (U) -- 0.8571 0.8571 0.0856 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 -0.21 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 -- 1119.4424 1131.1262 1160.8914 Red. masses -- 1.0765 1.9143 1.2592 Frc consts -- 0.7948 1.4430 0.9999 IR Inten -- 0.2049 26.3542 0.1519 Raman Activ -- 0.0001 0.1142 19.1854 Depolar (P) -- 0.6024 0.7500 0.3225 Depolar (U) -- 0.7518 0.8571 0.4877 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 0.16 -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 -- 1162.6893 1188.2975 1198.4783 Red. masses -- 1.2204 1.2185 1.2364 Frc consts -- 0.9721 1.0137 1.0463 IR Inten -- 31.6134 0.0001 0.0009 Raman Activ -- 2.9832 5.3958 6.9354 Depolar (P) -- 0.7500 0.1462 0.7500 Depolar (U) -- 0.8571 0.2551 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 0.02 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.02 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 0.37 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.05 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 0.02 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.7759 1396.4661 1403.1209 Red. masses -- 1.2707 1.4487 2.0926 Frc consts -- 1.1121 1.6645 2.4274 IR Inten -- 20.3795 3.5418 2.0960 Raman Activ -- 3.2407 7.0561 2.6296 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 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.14 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 -0.19 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 -0.20 0.05 -0.06 -0.41 0.07 13 1 -0.13 -0.05 -0.10 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6990 1423.4371 1582.9517 Red. masses -- 1.8751 1.3472 1.3353 Frc consts -- 2.2205 1.6083 1.9714 IR Inten -- 0.1058 0.0000 10.3962 Raman Activ -- 9.9376 8.7886 0.0172 Depolar (P) -- 0.0497 0.7500 0.7494 Depolar (U) -- 0.0947 0.8571 0.8567 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 -0.03 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 -0.02 -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 0.03 -0.19 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.02 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 -- 1599.7241 1671.4286 1687.0512 Red. masses -- 1.1984 1.2690 1.5061 Frc consts -- 1.8070 2.0887 2.5255 IR Inten -- 0.0000 0.5794 0.0595 Raman Activ -- 9.2982 3.5472 23.4271 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 -0.02 0.08 -0.02 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.07 0.02 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.08 -0.02 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.08 0.28 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.10 -0.35 -0.05 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.08 0.28 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.10 -0.35 -0.05 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.07 -0.26 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.09 -0.33 0.05 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.09 -0.33 0.05 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.07 -0.26 31 32 33 A A A Frequencies -- 1687.1586 1747.4106 3301.8379 Red. masses -- 1.2401 2.8520 1.0712 Frc consts -- 2.0798 5.1308 6.8806 IR Inten -- 8.4673 0.0000 0.4480 Raman Activ -- 10.5417 21.9734 20.8150 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 -0.06 0.04 0.02 0.12 -0.03 0.00 -0.02 0.00 2 6 0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 -0.01 0.06 0.04 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 0.02 0.00 7 1 0.01 0.15 -0.32 0.01 0.00 0.20 -0.04 0.20 0.12 8 1 0.00 0.01 -0.04 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 0.01 -0.04 0.00 -0.38 0.00 0.09 0.00 0.54 10 1 0.06 0.31 0.06 0.01 0.30 0.07 0.00 -0.01 0.17 11 1 -0.01 0.15 -0.32 0.01 0.00 -0.20 -0.04 -0.21 -0.12 12 1 -0.06 0.31 0.06 0.02 -0.30 -0.08 0.00 0.01 -0.17 13 1 0.01 -0.16 -0.34 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 -0.07 -0.33 0.06 -0.01 -0.30 0.07 0.00 -0.01 -0.20 15 1 0.07 -0.33 0.06 -0.01 0.30 -0.08 0.00 0.01 0.20 16 1 -0.01 -0.16 -0.34 -0.01 0.00 0.20 -0.05 0.23 -0.13 34 35 36 A A A Frequencies -- 3302.7189 3307.1025 3308.7648 Red. masses -- 1.0590 1.0817 1.0751 Frc consts -- 6.8060 6.9702 6.9349 IR Inten -- 0.0064 27.4560 30.9818 Raman Activ -- 26.9160 77.9327 2.0170 Depolar (P) -- 0.7500 0.6976 0.7499 Depolar (U) -- 0.8571 0.8219 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 -0.06 0.27 0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 -0.03 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 0.02 0.11 0.00 0.64 -0.07 0.00 -0.40 10 1 0.00 -0.02 0.40 0.00 0.00 0.06 0.00 -0.02 0.36 11 1 -0.05 -0.27 -0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 1 0.00 0.02 -0.40 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 0.05 0.25 -0.15 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 0.05 -0.25 0.15 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.3868 3324.4966 3379.6928 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8452 6.9305 7.5039 IR Inten -- 30.8829 1.1765 0.0007 Raman Activ -- 0.2838 361.3352 23.5432 Depolar (P) -- 0.6423 0.0785 0.7500 Depolar (U) -- 0.7822 0.1456 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 -0.06 0.26 0.16 0.07 -0.33 -0.18 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 0.36 0.00 0.02 -0.36 0.00 -0.02 0.30 11 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 0.07 0.33 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.02 -0.30 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 -0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 15 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.31 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 -- 3383.7884 3396.7267 3403.5469 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5205 7.5725 7.6025 IR Inten -- 1.5890 12.6498 40.0216 Raman Activ -- 35.9959 92.0170 98.0579 Depolar (P) -- 0.7500 0.7500 0.6022 Depolar (U) -- 0.8571 0.8571 0.7517 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 -0.19 -0.07 0.31 0.17 0.06 -0.31 -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 0.31 0.00 -0.03 0.33 0.00 0.03 -0.34 11 1 0.07 0.33 0.19 0.07 0.31 0.17 -0.06 -0.31 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.33 0.00 0.03 -0.34 13 1 0.07 0.32 -0.18 0.07 0.32 -0.18 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.29 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.32 0.18 -0.07 0.32 -0.18 -0.06 0.30 -0.16 ------------------- - 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 -- 397.93317 479.93961 757.95576 X 1.00000 -0.00031 0.00001 Y 0.00031 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18047 0.11427 Rotational constants (GHZ): 4.53529 3.76035 2.38106 1 imaginary frequencies ignored. Zero-point vibrational energy 398755.4 (Joules/Mol) 95.30483 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.44 550.26 568.95 636.08 661.07 (Kelvin) 661.67 711.25 1235.56 1245.44 1255.03 1275.05 1412.06 1561.64 1591.00 1610.63 1627.44 1670.26 1672.85 1709.69 1724.34 1753.54 2009.20 2018.78 2039.75 2048.01 2277.51 2301.64 2404.81 2427.29 2427.44 2514.13 4750.60 4751.87 4758.18 4760.57 4772.97 4783.20 4862.62 4868.51 4887.13 4896.94 Zero-point correction= 0.151878 (Hartree/Particle) Thermal correction to Energy= 0.157505 Thermal correction to Enthalpy= 0.158449 Thermal correction to Gibbs Free Energy= 0.123034 Sum of electronic and zero-point Energies= -231.450924 Sum of electronic and thermal Energies= -231.445297 Sum of electronic and thermal Enthalpies= -231.444353 Sum of electronic and thermal Free Energies= -231.479768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.555 74.538 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.473 Vibrational 97.059 15.594 8.935 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.029 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.256084D-56 -56.591618 -130.307016 Total V=0 0.185024D+14 13.267228 30.548922 Vib (Bot) 0.643307D-69 -69.191582 -159.319505 Vib (Bot) 1 0.130366D+01 0.115163 0.265173 Vib (Bot) 2 0.471946D+00 -0.326108 -0.750891 Vib (Bot) 3 0.452233D+00 -0.344638 -0.793559 Vib (Bot) 4 0.390370D+00 -0.408524 -0.940661 Vib (Bot) 5 0.370350D+00 -0.431388 -0.993307 Vib (Bot) 6 0.369885D+00 -0.431933 -0.994564 Vib (Bot) 7 0.334134D+00 -0.476080 -1.096214 Vib (V=0) 0.464798D+01 0.667264 1.536433 Vib (V=0) 1 0.189625D+01 0.277896 0.639880 Vib (V=0) 2 0.118756D+01 0.074654 0.171897 Vib (V=0) 3 0.117418D+01 0.069733 0.160567 Vib (V=0) 4 0.113434D+01 0.054744 0.126052 Vib (V=0) 5 0.112222D+01 0.050078 0.115310 Vib (V=0) 6 0.112194D+01 0.049971 0.115063 Vib (V=0) 7 0.110137D+01 0.041933 0.096554 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136197D+06 5.134167 11.821856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095442 -0.000013319 -0.000037792 2 6 -0.000039959 0.000069386 -0.000019965 3 6 0.000024674 -0.000038722 0.000002710 4 6 -0.000032018 -0.000036473 0.000006454 5 6 0.000004965 0.000094587 -0.000033734 6 6 -0.000060996 -0.000081353 0.000088520 7 1 0.000003816 0.000010879 -0.000001606 8 1 -0.000009802 -0.000002634 -0.000031059 9 1 -0.000026531 0.000004052 -0.000012211 10 1 0.000012401 0.000008995 0.000000177 11 1 -0.000006424 -0.000004880 0.000017859 12 1 -0.000000524 -0.000001012 0.000008733 13 1 0.000008261 -0.000004843 -0.000001711 14 1 0.000006883 -0.000003590 0.000012246 15 1 0.000018367 0.000003342 -0.000000922 16 1 0.000001444 -0.000004415 0.000002300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095442 RMS 0.000033470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093382 RMS 0.000019214 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. Eigenvalues --- -0.07807 0.00294 0.00917 0.01563 0.01656 Eigenvalues --- 0.01702 0.03081 0.03119 0.03764 0.03995 Eigenvalues --- 0.04924 0.05001 0.05489 0.05886 0.06445 Eigenvalues --- 0.06457 0.06623 0.06646 0.06919 0.07542 Eigenvalues --- 0.08529 0.08745 0.10166 0.13078 0.13194 Eigenvalues --- 0.14238 0.16309 0.22114 0.38555 0.38606 Eigenvalues --- 0.38958 0.39084 0.39270 0.39607 0.39767 Eigenvalues --- 0.39803 0.39881 0.40181 0.40262 0.48007 Eigenvalues --- 0.48490 0.577671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.15001 0.00162 0.00367 -0.15008 0.00000 R6 R7 R8 R9 R10 1 0.55522 -0.00163 -0.00367 -0.15009 -0.00368 R11 R12 R13 R14 R15 1 -0.00162 0.15005 0.00000 0.00367 0.00162 R16 A1 A2 A3 A4 1 -0.55501 -0.04025 -0.04819 -0.01237 -0.00003 A5 A6 A7 A8 A9 1 -0.01820 0.01822 -0.09565 0.04034 0.04822 A10 A11 A12 A13 A14 1 -0.00099 -0.10163 0.01240 -0.09555 -0.10178 A15 A16 A17 A18 A19 1 -0.00093 0.04827 0.04032 0.01243 0.00003 A20 A21 A22 A23 A24 1 0.01819 -0.01822 -0.04816 -0.04029 -0.01237 A25 A26 A27 A28 A29 1 0.09565 0.00085 0.10168 0.09557 0.10167 A30 D1 D2 D3 D4 1 0.00096 0.09739 0.09371 -0.11372 -0.11740 D5 D6 D7 D8 D9 1 0.04830 0.09755 -0.11362 0.04455 0.09380 D10 D11 D12 D13 D14 1 -0.11736 -0.00002 0.00479 -0.00586 0.00582 D15 D16 D17 D18 D19 1 0.01063 -0.00002 -0.00480 0.00000 -0.01064 D20 D21 D22 D23 D24 1 -0.04825 -0.04453 0.11376 0.11749 -0.09737 D25 D26 D27 D28 D29 1 -0.09364 0.11368 -0.09744 0.11738 -0.09373 D30 D31 D32 D33 D34 1 0.04827 0.04460 0.00005 0.00483 -0.00580 D35 D36 D37 D38 D39 1 0.00586 0.01063 0.00001 -0.00478 0.00000 D40 D41 D42 1 -0.01063 -0.04824 -0.04454 Angle between quadratic step and forces= 65.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056170 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00003 0.00000 -0.00003 -0.00003 2.61055 R2 2.02943 0.00001 0.00000 0.00002 0.00002 2.02944 R3 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R4 2.61067 0.00002 0.00000 -0.00012 -0.00012 2.61055 R5 2.03410 -0.00003 0.00000 -0.00005 -0.00005 2.03404 R6 4.04213 0.00002 0.00000 0.00186 0.00186 4.04398 R7 2.02944 0.00001 0.00000 0.00001 0.00001 2.02944 R8 2.03009 -0.00001 0.00000 -0.00006 -0.00006 2.03003 R9 2.61073 0.00003 0.00000 -0.00018 -0.00018 2.61055 R10 2.03009 -0.00001 0.00000 -0.00006 -0.00006 2.03003 R11 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61064 -0.00007 0.00000 -0.00009 -0.00009 2.61055 R13 2.03410 -0.00003 0.00000 -0.00006 -0.00006 2.03404 R14 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R15 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R16 4.04282 0.00009 0.00000 0.00116 0.00116 4.04398 A1 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A2 2.07433 0.00000 0.00000 0.00006 0.00006 2.07439 A3 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A4 2.12337 0.00005 0.00000 0.00042 0.00042 2.12379 A5 2.04994 -0.00002 0.00000 -0.00005 -0.00005 2.04989 A6 2.05007 -0.00004 0.00000 -0.00018 -0.00018 2.04989 A7 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80442 A8 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A9 2.07419 0.00000 0.00000 0.00020 0.00020 2.07439 A10 1.76390 0.00002 0.00000 0.00016 0.00016 1.76406 A11 1.59585 -0.00002 0.00000 -0.00072 -0.00072 1.59513 A12 2.00155 0.00000 0.00000 0.00010 0.00010 2.00165 A13 1.80473 0.00000 0.00000 -0.00031 -0.00031 1.80442 A14 1.59561 -0.00001 0.00000 -0.00049 -0.00049 1.59512 A15 1.76421 0.00000 0.00000 -0.00015 -0.00015 1.76406 A16 2.07418 0.00000 0.00000 0.00020 0.00020 2.07439 A17 2.08799 0.00000 0.00000 0.00011 0.00011 2.08810 A18 2.00148 0.00000 0.00000 0.00017 0.00017 2.00165 A19 2.12332 0.00006 0.00000 0.00047 0.00047 2.12379 A20 2.04998 -0.00003 0.00000 -0.00008 -0.00008 2.04989 A21 2.05000 -0.00003 0.00000 -0.00010 -0.00010 2.04989 A22 2.07418 0.00001 0.00000 0.00021 0.00021 2.07439 A23 2.08824 -0.00001 0.00000 -0.00014 -0.00014 2.08810 A24 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A25 1.80437 0.00000 0.00000 0.00005 0.00005 1.80442 A26 1.76397 0.00002 0.00000 0.00009 0.00009 1.76406 A27 1.59540 -0.00001 0.00000 -0.00028 -0.00028 1.59512 A28 1.80460 -0.00002 0.00000 -0.00018 -0.00018 1.80442 A29 1.59545 -0.00001 0.00000 -0.00032 -0.00032 1.59513 A30 1.76373 0.00003 0.00000 0.00033 0.00033 1.76406 D1 3.07166 -0.00001 0.00000 0.00028 0.00028 3.07194 D2 0.30406 0.00000 0.00000 -0.00027 -0.00027 0.30379 D3 -0.60141 -0.00001 0.00000 0.00041 0.00041 -0.60100 D4 2.91418 0.00000 0.00000 -0.00015 -0.00015 2.91403 D5 -1.13071 0.00003 0.00000 0.00056 0.00056 -1.13015 D6 -3.07234 0.00001 0.00000 0.00040 0.00040 -3.07194 D7 0.60128 0.00001 0.00000 -0.00028 -0.00028 0.60100 D8 1.63686 0.00002 0.00000 0.00114 0.00114 1.63800 D9 -0.30477 0.00000 0.00000 0.00098 0.00098 -0.30379 D10 -2.91434 0.00000 0.00000 0.00031 0.00031 -2.91403 D11 0.00072 0.00000 0.00000 -0.00072 -0.00072 0.00000 D12 2.09739 0.00000 0.00000 -0.00070 -0.00070 2.09669 D13 -2.17005 0.00000 0.00000 -0.00065 -0.00065 -2.17070 D14 2.17135 0.00000 0.00000 -0.00065 -0.00065 2.17070 D15 -2.01516 0.00000 0.00000 -0.00064 -0.00064 -2.01580 D16 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D17 -2.09599 0.00000 0.00000 -0.00070 -0.00070 -2.09669 D18 0.00068 0.00000 0.00000 -0.00068 -0.00068 0.00000 D19 2.01643 0.00000 0.00000 -0.00063 -0.00063 2.01580 D20 1.12960 -0.00001 0.00000 0.00055 0.00055 1.13015 D21 -1.63772 -0.00001 0.00000 -0.00029 -0.00029 -1.63801 D22 -0.60224 0.00001 0.00000 0.00124 0.00124 -0.60100 D23 2.91363 0.00000 0.00000 0.00041 0.00041 2.91403 D24 3.07175 0.00000 0.00000 0.00019 0.00019 3.07194 D25 0.30443 0.00000 0.00000 -0.00064 -0.00064 0.30379 D26 0.60141 -0.00001 0.00000 -0.00041 -0.00041 0.60100 D27 -3.07173 0.00000 0.00000 -0.00021 -0.00021 -3.07194 D28 -2.91446 0.00000 0.00000 0.00043 0.00043 -2.91404 D29 -0.30441 0.00000 0.00000 0.00063 0.00063 -0.30379 D30 1.13002 -0.00002 0.00000 0.00013 0.00013 1.13015 D31 -1.63758 -0.00001 0.00000 -0.00043 -0.00043 -1.63801 D32 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D33 -2.09606 0.00000 0.00000 -0.00063 -0.00063 -2.09669 D34 2.17132 0.00000 0.00000 -0.00062 -0.00062 2.17070 D35 -2.17008 0.00000 0.00000 -0.00062 -0.00062 -2.17070 D36 2.01651 -0.00001 0.00000 -0.00071 -0.00071 2.01580 D37 0.00070 0.00000 0.00000 -0.00070 -0.00070 0.00000 D38 2.09724 0.00000 0.00000 -0.00055 -0.00055 2.09669 D39 0.00064 0.00000 0.00000 -0.00064 -0.00064 0.00000 D40 -2.01516 0.00000 0.00000 -0.00063 -0.00063 -2.01580 D41 -1.13016 0.00002 0.00000 0.00001 0.00001 -1.13015 D42 1.63716 0.00002 0.00000 0.00085 0.00085 1.63800 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001684 0.001800 YES RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-1.751965D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.139 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1394 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 119.6379 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8502 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6872 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.66 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.4529 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4604 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3899 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.638 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8423 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0638 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4353 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6806 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.4035 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4218 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0817 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.842 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6329 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6762 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6572 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.4551 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4561 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8415 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6473 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6849 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3827 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0681 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4098 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3958 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4124 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.054 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9931 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4215 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.458 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9704 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7848 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0322 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4505 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.7853 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4621 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9794 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0411 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1716 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3346 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.4094 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4602 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0337 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.0913 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0391 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.533 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7214 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8342 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.5059 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9384 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9983 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4426 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4581 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9971 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9864 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4417 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7454 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8262 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0308 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.0952 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.4075 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3364 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5377 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0404 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1629 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0369 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4604 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7533 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|19-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Molecule Name||0,1|C,0 .6671441956,2.7075507727,0.2430071832|C,1.4097072089,1.5547986911,0.07 50983451|C,0.8745318711,0.4273723173,-0.5174063212|C,-0.661087263,-0.1 679380382,0.8474391446|C,-0.5861472784,0.7818332994,1.8479224486|C,-0. 8695478788,2.1123573478,1.6072761329|H,1.094272638,3.5430525968,0.7653 245612|H,2.2697809313,1.421868282,0.7085284394|H,0.0200312543,0.551009 2165,2.7069362381|H,-1.6346080029,2.3585372735,0.894449083|H,-0.738874 8587,2.8337080321,2.3920632848|H,-0.0599335253,2.969093941,-0.50330448 34|H,1.4596603204,-0.4713728208,-0.5740590597|H,0.1601652363,0.5482944 273,-1.3105844507|H,-1.413813237,-0.0626228424,0.0882391275|H,-0.37178 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0003373,0.00006100,0.00008135,-0.00008852,-0.00000382,-0.00001088,0.00 000161,0.00000980,0.00000263,0.00003106,0.00002653,-0.00000405,0.00001 221,-0.00001240,-0.00000899,-0.00000018,0.00000642,0.00000488,-0.00001 786,0.00000052,0.00000101,-0.00000873,-0.00000826,0.00000484,0.0000017 1,-0.00000688,0.00000359,-0.00001225,-0.00001837,-0.00000334,0.0000009 2,-0.00000144,0.00000442,-0.00000230|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 19 09:52:14 2011.