Entering Link 1 = C:\G09W\l1.exe PID= 4936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\Boat_ts_opt.chk --------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Boat_ts_opt ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.2009 -0.19332 2.64151 C -0.05616 -1.44124 2.18035 C -0.22087 -1.86073 0.74211 C -1.6074 -2.50655 0.46172 C -2.47772 -2.56916 1.69064 C -3.46481 -1.71359 1.98145 H -0.057 0.04805 3.69239 H 0.21328 -2.23843 2.87581 H -2.26991 -3.39506 2.37363 H -3.70733 -0.87752 1.32915 H -4.06515 -1.81177 2.88104 H -0.46428 0.63426 1.98954 H 0.57401 -2.56705 0.46618 H -0.11131 -0.98732 0.08195 H -2.10662 -1.91669 -0.32156 H -1.46457 -3.51658 0.05392 ----------- Boat_ts_opt ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.98842 2.20956 0.15894 C 1.62553 3.46598 -0.5903 C 2.29612 3.96084 -1.63737 C 4.08338 4.64664 1.48278 C 2.95154 3.97479 1.7246 C 2.74766 2.5009 1.4844 H 1.08096 1.6301 0.37712 H 0.73402 3.98594 -0.23446 H 2.09378 4.50771 2.13936 H 3.72122 1.99018 1.4395 H 2.19726 2.05844 2.32592 H 2.62862 1.57094 -0.46792 H 1.98372 4.86935 -2.14366 H 3.18846 3.47508 -2.02607 H 4.95141 4.16412 1.03889 H 4.19668 5.6946 1.74405 Iteration 1 RMS(Cart)= 0.10658922 RMS(Int)= 0.41542567 Iteration 2 RMS(Cart)= 0.05841205 RMS(Int)= 0.37795914 Iteration 3 RMS(Cart)= 0.06966591 RMS(Int)= 0.35132394 Iteration 4 RMS(Cart)= 0.06519783 RMS(Int)= 0.33285136 Iteration 5 RMS(Cart)= 0.05677124 RMS(Int)= 0.32189847 Iteration 6 RMS(Cart)= 0.04929302 RMS(Int)= 0.31670138 Iteration 7 RMS(Cart)= 0.04038390 RMS(Int)= 0.31561382 Iteration 8 RMS(Cart)= 0.00123613 RMS(Int)= 0.31584236 Iteration 9 RMS(Cart)= 0.00014514 RMS(Int)= 0.31594548 Iteration 10 RMS(Cart)= 0.00006409 RMS(Int)= 0.31599107 Iteration 11 RMS(Cart)= 0.00002831 RMS(Int)= 0.31601122 Iteration 12 RMS(Cart)= 0.00001251 RMS(Int)= 0.31602012 Iteration 13 RMS(Cart)= 0.00000553 RMS(Int)= 0.31602406 Iteration 14 RMS(Cart)= 0.00000244 RMS(Int)= 0.31602579 Iteration 15 RMS(Cart)= 0.00000108 RMS(Int)= 0.31602656 Iteration 16 RMS(Cart)= 0.00000048 RMS(Int)= 0.31602690 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.31602705 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.31602712 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.31602715 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.31602716 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.31602717 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.31602717 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.31602717 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.31602717 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.31602717 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5289 2.6909 0.1596 0.1620 1.0150 2 6.9175 4.9298 -1.9895 -1.9877 0.9991 3 2.0557 2.0658 0.0102 0.0102 1.0000 4 2.0522 2.0657 0.0135 0.0135 1.0000 5 2.8482 2.6993 -0.1596 -0.1489 0.9328 6 2.0630 2.0630 0.0000 0.0000 7 2.9386 4.9262 1.9895 1.9876 0.9991 8 2.0760 2.0641 -0.0119 -0.0119 1.0000 9 2.0793 2.0675 -0.0118 -0.0118 1.0000 10 2.8482 2.6778 -0.1596 -0.1704 1.0673 11 2.0793 2.0675 -0.0118 -0.0118 1.0000 12 2.0760 2.0641 -0.0119 -0.0119 1.0000 13 2.5289 2.6863 0.1596 0.1574 0.9860 14 2.0630 2.0630 0.0000 0.0000 15 2.0557 2.0675 0.0118 0.0118 1.0000 16 2.0522 2.0641 0.0119 0.0119 1.0000 17 1.2101 1.5881 0.3780 0.3780 1.0000 18 2.1241 2.0618 -0.1034 -0.0623 0.6023 19 2.1294 2.1020 -0.1054 -0.0274 0.2594 20 1.9652 1.9284 -0.0276 -0.0368 1.3358 21 1.5628 1.7031 0.1617 0.1403 0.8673 22 2.0297 1.9782 -0.0836 -0.0515 0.6166 23 2.1853 2.1865 0.0000 0.0012 24 2.0807 2.0483 -0.0318 -0.0324 1.0186 25 2.0171 2.0484 0.0318 0.0313 0.9824 26 1.9661 1.5768 -0.3780 -0.3893 1.0299 27 1.9172 2.0609 0.1061 0.1436 1.3540 28 1.9185 2.1088 0.1028 0.1903 1.8509 29 1.9101 1.9278 0.0258 0.0177 0.6842 30 1.8863 1.7076 -0.1639 -0.1787 1.0902 31 1.8625 1.9770 0.0836 0.1145 1.3696 32 1.9661 1.5909 -0.3780 -0.3752 0.9926 33 1.8863 1.7891 -0.1784 -0.0972 0.5448 34 1.9101 1.9673 0.0564 0.0572 1.0142 35 1.9185 2.0934 0.1031 0.1750 1.6977 36 1.9172 2.0414 0.1056 0.1242 1.1758 37 1.8625 1.9306 0.0836 0.0681 0.8148 38 2.1853 2.1829 0.0000 -0.0024 39 2.0171 2.0536 0.0318 0.0365 1.1468 40 2.0807 2.0446 -0.0318 -0.0361 1.1355 41 1.2101 1.5782 0.3780 0.3681 0.9738 42 1.5585 1.6933 0.1639 0.1348 0.8226 43 1.9618 1.9413 -0.0258 -0.0205 0.7933 44 2.1241 2.1108 -0.1028 -0.0133 0.1291 45 2.1294 2.0577 -0.1061 -0.0716 0.6754 46 2.0297 1.9779 -0.0836 -0.0518 0.6192 47 1.3310 1.5403 0.2072 0.2094 1.0106 48 -1.8232 -1.6132 0.2074 0.2100 1.0128 49 -3.1290 -2.7537 0.3627 0.3753 1.0348 50 0.0000 0.3760 0.3629 0.3760 1.0360 51 0.0086 -0.1943 -0.1839 -0.2029 1.1033 52 3.1376 2.9353 -0.1837 -0.2022 1.1009 53 0.0000 0.0091 0.0000 0.0091 54 -2.1728 -2.1074 0.0249 0.0655 2.6256 55 2.0456 2.1091 0.0463 0.0635 1.3707 56 -2.0391 -2.0968 -0.0496 -0.0577 1.1643 57 2.0713 2.0700 -0.0246 -0.0013 0.0539 58 0.0065 0.0032 -0.0033 -0.0033 59 2.1767 2.1190 -0.0268 -0.0576 2.1465 60 0.0038 0.0026 -0.0019 -0.0012 61 -2.0609 -2.0641 0.0195 -0.0032 -0.1656 62 -1.7453 -1.5440 0.2072 0.2013 0.9716 63 2.4036 2.7576 0.3654 0.3540 0.9689 64 0.3593 0.1899 -0.1853 -0.1694 0.9143 65 1.4084 1.6095 0.2074 0.2010 0.9693 66 -0.7258 -0.3720 0.3656 0.3537 0.9676 67 -2.7701 -2.9398 -0.1850 -0.1696 0.9168 68 0.0000 0.0053 0.0000 0.0053 69 2.1230 2.1181 0.0322 -0.0048 -0.1507 70 -2.1382 -2.0892 0.0528 0.0490 0.9290 71 2.1382 2.1050 -0.0463 -0.0332 0.7171 72 -2.0220 -2.0654 -0.0141 -0.0434 3.0664 73 0.0000 0.0105 0.0065 0.0105 74 -2.1230 -2.1101 -0.0249 0.0129 -0.5171 75 0.0000 0.0027 0.0072 0.0027 76 2.0220 2.0786 0.0278 0.0566 2.0331 77 1.7453 1.5489 -0.2072 -0.1964 0.9479 78 -1.4084 -1.6645 -0.2074 -0.2561 1.2347 79 -0.3593 -0.2865 0.2043 0.0728 0.3564 80 2.7701 2.7833 -2.9375 0.0131 -0.0045 81 -2.4036 -2.7039 -0.3287 -0.3002 0.9133 82 0.7258 0.3659 -0.3289 -0.3599 1.0942 83 -1.3310 -1.5519 -0.2072 -0.2210 1.0666 84 -0.0112 0.1663 0.1853 0.1775 0.9584 85 3.1344 2.7340 -0.3654 -0.4003 1.0957 86 1.8232 1.6612 -0.2074 -0.1621 0.7814 87 -3.1402 -2.9038 0.1850 0.2365 1.2779 88 0.0054 -0.3360 -0.3656 -0.3414 0.9339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 1.3383 1.5072 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.6087 3.6606 1.555 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0932 1.0878 1.0986 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0931 1.086 1.1003 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4284 1.5072 1.3383 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0917 1.0917 1.0917 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.6068 1.555 3.6606 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0923 1.0986 1.086 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0941 1.1003 1.0878 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.417 1.5072 1.3383 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0941 1.1003 1.0878 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0923 1.0986 1.086 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.4215 1.3383 1.5072 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0917 1.0917 1.0917 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0941 1.0878 1.1003 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0923 1.086 1.0986 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 90.9903 69.3311 112.6498 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 118.1327 121.7022 109.8495 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 120.4364 122.0039 109.9204 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 110.4904 112.6001 109.4415 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 97.5788 89.5412 108.0751 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 113.3407 116.2936 106.7155 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 125.2746 125.2083 125.2083 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.3601 119.2169 115.5712 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 117.362 115.5712 119.2169 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 90.3428 112.6498 69.3311 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 118.0782 109.8495 122.0039 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 120.824 109.9204 121.7022 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 110.4541 109.4415 112.4016 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 97.8392 108.0751 89.2962 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 113.2745 106.7155 116.2936 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 91.15 112.6498 69.3311 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 102.506 108.0751 87.6323 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 112.7164 109.4415 115.8998 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 119.9456 109.9204 121.731 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 116.9653 109.8495 121.9531 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 110.6177 106.7155 116.2936 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 125.0708 125.2083 125.2083 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 117.6617 115.5712 119.2169 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.147 119.2169 115.5712 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 90.4219 69.3311 112.6498 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 97.02 89.2962 108.0751 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 111.2275 112.4016 109.4415 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 120.9419 121.7022 109.9204 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 117.8991 122.0039 109.8495 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 113.3282 116.2936 106.7155 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 88.2548 76.2585 100.0 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -92.4283 -104.4629 -80.698 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -157.7758 -179.2786 -137.7186 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 21.5411 0.0 41.5834 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -11.1349 0.4911 -20.5845 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) 168.182 179.7697 158.7174 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 0.5199 0.0 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -120.7434 -124.4948 -121.6373 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 120.8412 117.2044 122.511 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -120.1371 -116.8296 -122.511 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 118.5995 118.6756 115.8517 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 0.1842 0.3748 0.0 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 121.4119 124.7135 121.6373 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 0.1486 0.2187 0.0 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -118.2668 -118.0821 -115.8517 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -88.4669 -100.0 -76.2585 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 158.0005 137.7186 179.5863 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 10.8794 20.5845 -0.644 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 92.2162 80.698 104.4629 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -21.3164 -41.5834 0.3078 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -168.4375 -158.7174 -179.9226 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) 0.3044 0.0 0.0 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 121.3596 121.6373 125.3233 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -119.7014 -122.511 -116.4622 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 120.6084 122.511 117.2044 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -118.3364 -115.8517 -117.4723 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) 0.6026 0.0 0.7422 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -120.8984 -121.6373 -124.4948 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 0.1568 0.0 0.8285 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 119.0958 115.8517 119.043 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 88.7477 100.0 76.2585 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -95.369 -80.698 -104.4629 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -16.4125 -20.5845 2.8287 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 159.4708 158.7174 -177.8927 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -154.92 -137.7186 -175.386 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 20.9632 41.5834 3.8926 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -88.9195 -76.2585 -100.0 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) 9.5286 -0.644 20.5845 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 156.6494 179.5863 137.7186 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 95.1781 104.4629 80.698 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) -166.3738 -179.9226 -158.7174 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -19.253 0.3078 -41.5834 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 -0.717349 -0.335927 2.637623 2 6 0 -0.048908 -1.484409 2.125847 3 6 0 0.306694 -1.690632 0.757877 4 6 0 -2.017065 -2.780460 0.301826 5 6 0 -2.405500 -2.584599 1.650436 6 6 0 -3.041630 -1.418215 2.156058 7 1 0 -0.613309 -0.110693 3.702285 8 1 0 0.223093 -2.265622 2.838238 9 1 0 -2.264776 -3.415666 2.344197 10 1 0 -3.413021 -0.642192 1.480179 11 1 0 -3.630810 -1.513222 3.070874 12 1 0 -0.841726 0.555022 2.016591 13 1 0 1.109711 -2.397115 0.536309 14 1 0 0.234734 -0.876104 0.031021 15 1 0 -2.429045 -2.139994 -0.483687 16 1 0 -1.937818 -3.812886 -0.045827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423987 0.000000 3 C 2.533246 1.428398 0.000000 4 C 3.622285 2.980007 2.606830 0.000000 5 C 2.980086 2.643854 2.991962 1.417036 0.000000 6 C 2.608742 2.993607 3.638736 2.518655 1.421537 7 H 1.093187 2.165825 3.465854 4.545470 3.679978 8 H 2.156015 1.091687 2.159978 3.422974 2.902090 9 H 3.459107 2.947457 3.479168 2.153166 1.091687 10 H 2.949597 3.527531 3.931568 2.812365 2.194773 11 H 3.172063 3.704583 4.570051 3.446402 2.160295 12 H 1.093133 2.190839 2.818899 3.930302 3.526567 13 H 3.464414 2.168423 1.092267 3.158902 3.692308 14 H 2.827124 2.199723 1.094054 2.961504 3.537272 15 H 3.990882 3.592286 3.037709 1.094054 2.180071 16 H 4.558474 3.702155 3.191824 1.092267 2.145862 6 7 8 9 10 6 C 0.000000 7 H 3.161830 0.000000 8 H 3.441205 2.467765 0.000000 9 H 2.151444 3.936317 2.784990 0.000000 10 H 1.094054 3.613672 4.207277 3.123644 0.000000 11 H 1.092267 3.386898 3.933548 2.452224 1.826591 12 H 2.958494 1.826722 3.124896 4.230692 2.886627 13 H 4.562397 4.268480 2.470275 3.961447 4.942241 14 H 3.942617 3.844894 3.132310 4.248259 3.932034 15 H 2.804368 4.993728 4.252624 3.106646 2.658645 16 H 3.435280 5.432209 3.921912 2.444769 3.815524 11 12 13 14 15 11 H 0.000000 12 H 3.628792 0.000000 13 H 5.447736 3.835942 0.000000 14 H 4.958735 2.673832 1.826027 0.000000 15 H 3.804206 4.004258 3.691788 2.993002 0.000000 16 H 4.227115 4.953141 3.410385 3.653844 1.797663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296271 1.272214 -0.194453 2 6 0 1.327643 0.005194 0.454710 3 6 0 1.318403 -1.260906 -0.206522 4 6 0 -1.288397 -1.265588 -0.194825 5 6 0 -1.316185 -0.006389 0.454513 6 6 0 -1.312378 1.252933 -0.204926 7 1 0 1.670334 2.141320 0.353080 8 1 0 1.373040 0.001286 1.545446 9 1 0 -1.411948 0.001068 1.541966 10 1 0 -1.442241 1.320570 -1.289138 11 1 0 -1.716390 2.113065 0.333584 12 1 0 1.444252 1.344566 -1.275104 13 1 0 1.704097 -2.126992 0.335863 14 1 0 1.462892 -1.329166 -1.288843 15 1 0 -1.529958 -1.336463 -1.259521 16 1 0 -1.706226 -2.113999 0.351677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1887699 3.0342096 2.0237870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6947485068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.538679496 A.U. after 14 cycles Convg = 0.5791D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.62D-02 1.61D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.34D-03 2.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.16D-05 1.23D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.62D-07 7.73D-05. 41 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.76D-10 6.05D-06. 6 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.69D-12 3.73D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18408 -11.18244 -11.18034 -11.17800 -11.17516 Alpha occ. eigenvalues -- -11.17317 -1.05797 -1.02844 -0.91128 -0.88535 Alpha occ. eigenvalues -- -0.75600 -0.73443 -0.63775 -0.62032 -0.58956 Alpha occ. eigenvalues -- -0.57359 -0.52320 -0.50839 -0.49955 -0.48417 Alpha occ. eigenvalues -- -0.46134 -0.30254 -0.25650 Alpha virt. eigenvalues -- 0.08200 0.15056 0.27217 0.28411 0.29870 Alpha virt. eigenvalues -- 0.31325 0.31934 0.34885 0.35227 0.36635 Alpha virt. eigenvalues -- 0.36735 0.38902 0.40930 0.50102 0.55240 Alpha virt. eigenvalues -- 0.56025 0.60445 0.82299 0.87661 0.96685 Alpha virt. eigenvalues -- 0.97340 1.00794 1.01028 1.01849 1.03067 Alpha virt. eigenvalues -- 1.03647 1.06556 1.11556 1.13681 1.16038 Alpha virt. eigenvalues -- 1.24320 1.24566 1.25663 1.26358 1.30100 Alpha virt. eigenvalues -- 1.33892 1.34167 1.34872 1.35447 1.38167 Alpha virt. eigenvalues -- 1.41520 1.42787 1.45506 1.58344 1.67208 Alpha virt. eigenvalues -- 1.76710 1.81608 1.94659 1.98213 2.27994 Alpha virt. eigenvalues -- 2.58481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237456 0.444172 -0.076909 -0.004683 -0.016589 0.073145 2 C 0.444172 5.284132 0.440649 -0.017478 -0.092734 -0.016702 3 C -0.076909 0.440649 5.231536 0.079471 -0.017322 -0.004416 4 C -0.004683 -0.017478 0.079471 5.245245 0.436799 -0.080216 5 C -0.016589 -0.092734 -0.017322 0.436799 5.287755 0.444769 6 C 0.073145 -0.016702 -0.004416 -0.080216 0.444769 5.242957 7 H 0.385137 -0.046429 0.002148 0.000002 0.000100 -0.000534 8 H -0.039800 0.398484 -0.039445 0.000241 0.000183 0.000233 9 H 0.000057 -0.000171 0.000318 -0.039535 0.399016 -0.040275 10 H -0.002441 0.000061 0.000074 -0.000011 -0.046788 0.388300 11 H -0.000397 0.000119 0.000002 0.002244 -0.047122 0.385187 12 H 0.387844 -0.047288 -0.000018 0.000066 0.000116 -0.002061 13 H 0.002154 -0.046373 0.384649 -0.000514 0.000111 0.000001 14 H 0.000030 -0.046149 0.387340 -0.002029 0.000109 0.000060 15 H 0.000041 0.000069 -0.001632 0.388150 -0.048734 -0.000751 16 H 0.000004 0.000125 -0.000532 0.384893 -0.048471 0.002514 7 8 9 10 11 12 1 C 0.385137 -0.039800 0.000057 -0.002441 -0.000397 0.387844 2 C -0.046429 0.398484 -0.000171 0.000061 0.000119 -0.047288 3 C 0.002148 -0.039445 0.000318 0.000074 0.000002 -0.000018 4 C 0.000002 0.000241 -0.039535 -0.000011 0.002244 0.000066 5 C 0.000100 0.000183 0.399016 -0.046788 -0.047122 0.000116 6 C -0.000534 0.000233 -0.040275 0.388300 0.385187 -0.002061 7 H 0.482598 -0.001682 -0.000002 -0.000019 0.000019 -0.027367 8 H -0.001682 0.462435 0.000464 0.000009 -0.000004 0.001873 9 H -0.000002 0.000464 0.463413 0.001877 -0.001634 0.000009 10 H -0.000019 0.000009 0.001877 0.480652 -0.027350 0.000229 11 H 0.000019 -0.000004 -0.001634 -0.027350 0.484529 -0.000021 12 H -0.027367 0.001873 0.000009 0.000229 -0.000021 0.480546 13 H -0.000053 -0.001635 -0.000003 0.000000 0.000000 0.000000 14 H -0.000001 0.001816 0.000007 0.000009 0.000000 0.001359 15 H 0.000000 0.000008 0.002055 0.001440 0.000006 0.000007 16 H 0.000000 -0.000003 -0.002245 -0.000006 -0.000063 0.000000 13 14 15 16 1 C 0.002154 0.000030 0.000041 0.000004 2 C -0.046373 -0.046149 0.000069 0.000125 3 C 0.384649 0.387340 -0.001632 -0.000532 4 C -0.000514 -0.002029 0.388150 0.384893 5 C 0.000111 0.000109 -0.048734 -0.048471 6 C 0.000001 0.000060 -0.000751 0.002514 7 H -0.000053 -0.000001 0.000000 0.000000 8 H -0.001635 0.001816 0.000008 -0.000003 9 H -0.000003 0.000007 0.002055 -0.002245 10 H 0.000000 0.000009 0.001440 -0.000006 11 H 0.000000 0.000000 0.000006 -0.000063 12 H 0.000000 0.001359 0.000007 0.000000 13 H 0.482358 -0.027404 -0.000018 0.000017 14 H -0.027404 0.479049 0.000160 -0.000017 15 H -0.000018 0.000160 0.491174 -0.031686 16 H 0.000017 -0.000017 -0.031686 0.494587 Mulliken atomic charges: 1 1 C -0.389220 2 C -0.254488 3 C -0.385913 4 C -0.392647 5 C -0.251198 6 C -0.392211 7 H 0.206084 8 H 0.216824 9 H 0.216648 10 H 0.203964 11 H 0.204484 12 H 0.204706 13 H 0.206711 14 H 0.205662 15 H 0.199710 16 H 0.200884 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021570 2 C -0.037664 3 C 0.026460 4 C 0.007947 5 C -0.034550 6 C 0.016237 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.035471 2 C -0.440918 3 C -1.034831 4 C -1.084878 5 C -0.441047 6 C -1.034159 7 H 0.584565 8 H 0.445054 9 H 0.463261 10 H 0.449415 11 H 0.582315 12 H 0.450871 13 H 0.585424 14 H 0.453838 15 H 0.477332 16 H 0.579228 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000034 2 C 0.004136 3 C 0.004431 4 C -0.028319 5 C 0.022214 6 C -0.002428 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): = 672.3177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0139 Y= 0.0724 Z= 0.0345 Tot= 0.0814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7578 YY= -37.3742 ZZ= -36.0506 XY= -0.0684 XZ= -0.0594 YZ= -0.0381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6969 YY= 0.6867 ZZ= 2.0102 XY= -0.0684 XZ= -0.0594 YZ= -0.0381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0030 YYY= 0.5615 ZZZ= -0.7267 XYY= 0.3809 XXY= -0.3776 XXZ= -0.3044 XZZ= -0.0980 YZZ= 0.1437 YYZ= 0.8352 XYZ= -0.0713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.2349 YYYY= -342.4458 ZZZZ= -94.2636 XXXY= 0.0016 XXXZ= -0.1625 YYYX= -0.3939 YYYZ= 0.0532 ZZZX= -0.2879 ZZZY= -0.2253 XXYY= -118.1462 XXZZ= -89.1082 YYZZ= -73.4215 XXYZ= 0.4565 YYXZ= 0.1680 ZZXY= -0.0060 N-N= 2.156947485068D+02 E-N=-9.689212920874D+02 KE= 2.302615693491D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.037 -0.551 96.838 0.067 -0.211 50.817 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020810974 -0.029258524 -0.016203191 2 6 0.022849319 0.043428863 -0.019144728 3 6 -0.012115512 0.007990452 0.036086347 4 6 -0.017422179 0.001250809 0.026854205 5 6 -0.046104718 0.014454316 -0.025379404 6 6 0.015271981 -0.029879539 -0.015345014 7 1 -0.013684993 -0.009889326 -0.010757257 8 1 -0.004476908 0.008240948 -0.008700841 9 1 0.003214187 0.011192196 -0.006782624 10 1 0.012465157 -0.009280579 0.006375942 11 1 0.018356231 0.005731817 -0.003069088 12 1 -0.003104162 -0.015413472 0.003208021 13 1 -0.019306705 -0.001699292 0.000813303 14 1 -0.006596776 -0.010404664 0.011374808 15 1 0.013521514 0.002359374 0.013572914 16 1 0.016322590 0.011176621 0.007096606 ------------------------------------------------------------------- Cartesian Forces: Max 0.046104718 RMS 0.017285826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054818373 RMS 0.013118686 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.06785 0.00150 0.00442 0.00594 0.01283 Eigenvalues --- 0.01642 0.02134 0.02190 0.02284 0.02731 Eigenvalues --- 0.03055 0.03249 0.03396 0.03540 0.03904 Eigenvalues --- 0.05334 0.05572 0.05677 0.05731 0.06140 Eigenvalues --- 0.06914 0.07099 0.07549 0.08899 0.11790 Eigenvalues --- 0.13822 0.14357 0.19169 0.25759 0.34922 Eigenvalues --- 0.35108 0.35169 0.35278 0.35364 0.35478 Eigenvalues --- 0.35727 0.35783 0.35892 0.35945 0.36289 Eigenvalues --- 0.38820 0.453471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A1 A16 A10 1 -0.61756 0.61756 -0.11584 0.11508 0.11430 A25 D20 D42 D17 D39 1 -0.11329 -0.11226 0.11218 -0.11204 0.11186 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04993 -0.04993 0.00129 -0.06785 2 R2 -0.61756 0.61756 -0.01317 0.00150 3 R3 0.00314 -0.00314 -0.00056 0.00442 4 R4 0.00419 -0.00419 0.00076 0.00594 5 R5 -0.04900 0.04900 -0.00072 0.01283 6 R6 0.00000 0.00000 0.00135 0.01642 7 R7 0.61756 -0.61756 -0.00025 0.02134 8 R8 -0.00368 0.00368 0.00136 0.02190 9 R9 -0.00365 0.00365 -0.00421 0.02284 10 R10 -0.04955 0.04955 0.00084 0.02731 11 R11 -0.00365 0.00365 0.00113 0.03055 12 R12 -0.00368 0.00368 -0.00048 0.03249 13 R13 0.04862 -0.04862 -0.00048 0.03396 14 R14 0.00000 0.00000 -0.00156 0.03540 15 R15 0.00365 -0.00365 0.01980 0.03904 16 R16 0.00368 -0.00368 -0.00033 0.05334 17 A1 0.11584 -0.11584 0.00113 0.05572 18 A2 -0.03084 0.03084 -0.00165 0.05677 19 A3 -0.03198 0.03198 0.00124 0.05731 20 A4 -0.00704 0.00704 0.00089 0.06140 21 A5 0.04521 -0.04521 -0.00661 0.06914 22 A6 -0.02425 0.02425 -0.00101 0.07099 23 A7 -0.00116 0.00116 0.00090 0.07549 24 A8 -0.00930 0.00930 0.00016 0.08899 25 A9 0.01046 -0.01046 -0.00068 0.11790 26 A10 -0.11430 0.11430 -0.00066 0.13822 27 A11 0.03165 -0.03165 -0.00059 0.14357 28 A12 0.02995 -0.02995 0.00584 0.19169 29 A13 0.00556 -0.00556 0.00125 0.25759 30 A14 -0.04539 0.04539 0.00054 0.34922 31 A15 0.02418 -0.02418 -0.00253 0.35108 32 A16 -0.11508 0.11508 -0.00282 0.35169 33 A17 -0.05168 0.05168 0.00020 0.35278 34 A18 0.01469 -0.01469 -0.00333 0.35364 35 A19 0.04306 -0.04306 -0.00367 0.35478 36 A20 0.03431 -0.03431 -0.00314 0.35727 37 A21 0.02813 -0.02813 -0.00344 0.35783 38 A22 0.00116 -0.00116 -0.01153 0.35892 39 A23 0.00950 -0.00950 -0.00831 0.35945 40 A24 -0.01067 0.01067 -0.00595 0.36289 41 A25 0.11329 -0.11329 -0.01132 0.38820 42 A26 0.04587 -0.04587 -0.05174 0.45347 43 A27 -0.00546 0.00546 0.000001000.00000 44 A28 -0.02913 0.02913 0.000001000.00000 45 A29 -0.03199 0.03199 0.000001000.00000 46 A30 -0.02450 0.02450 0.000001000.00000 47 D1 0.05922 -0.05922 0.000001000.00000 48 D2 0.05912 -0.05912 0.000001000.00000 49 D3 0.11179 -0.11179 0.000001000.00000 50 D4 0.11168 -0.11168 0.000001000.00000 51 D5 -0.05912 0.05912 0.000001000.00000 52 D6 -0.05922 0.05922 0.000001000.00000 53 D7 -0.00006 0.00006 0.000001000.00000 54 D8 0.00873 -0.00873 0.000001000.00000 55 D9 0.01499 -0.01499 0.000001000.00000 56 D10 -0.01611 0.01611 0.000001000.00000 57 D11 -0.00731 0.00731 0.000001000.00000 58 D12 -0.00106 0.00106 0.000001000.00000 59 D13 -0.00881 0.00881 0.000001000.00000 60 D14 -0.00002 0.00002 0.000001000.00000 61 D15 0.00623 -0.00623 0.000001000.00000 62 D16 0.05923 -0.05923 0.000001000.00000 63 D17 0.11204 -0.11204 0.000001000.00000 64 D18 -0.05995 0.05995 0.000001000.00000 65 D19 0.05946 -0.05946 0.000001000.00000 66 D20 0.11226 -0.11226 0.000001000.00000 67 D21 -0.05972 0.05972 0.000001000.00000 68 D22 0.00149 -0.00149 0.000001000.00000 69 D23 0.00681 -0.00681 0.000001000.00000 70 D24 0.01628 -0.01628 0.000001000.00000 71 D25 -0.01252 0.01252 0.000001000.00000 72 D26 -0.00719 0.00719 0.000001000.00000 73 D27 0.00227 -0.00227 0.000001000.00000 74 D28 -0.00595 0.00595 0.000001000.00000 75 D29 -0.00063 0.00063 0.000001000.00000 76 D30 0.00884 -0.00884 0.000001000.00000 77 D31 -0.05940 0.05940 0.000001000.00000 78 D32 -0.05983 0.05983 0.000001000.00000 79 D33 0.06264 -0.06264 0.000001000.00000 80 D34 0.06220 -0.06220 0.000001000.00000 81 D35 -0.09949 0.09949 0.000001000.00000 82 D36 -0.09993 0.09993 0.000001000.00000 83 D37 -0.05988 0.05988 0.000001000.00000 84 D38 0.05975 -0.05975 0.000001000.00000 85 D39 -0.11186 0.11186 0.000001000.00000 86 D40 -0.06020 0.06020 0.000001000.00000 87 D41 0.05943 -0.05943 0.000001000.00000 88 D42 -0.11218 0.11218 0.000001000.00000 RFO step: Lambda0=2.444762492D-05 Lambda=-2.19371749D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.06005837 RMS(Int)= 0.00139136 Iteration 2 RMS(Cart)= 0.00157793 RMS(Int)= 0.00061888 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00061888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69095 -0.05435 0.00000 -0.03452 -0.03450 2.65645 R2 4.92981 -0.00764 0.00000 -0.17329 -0.17322 4.75659 R3 2.06582 -0.01382 0.00000 -0.01183 -0.01183 2.05400 R4 2.06572 -0.01403 0.00000 -0.01131 -0.01131 2.05441 R5 2.69928 -0.05482 0.00000 -0.03458 -0.03456 2.66472 R6 2.06299 -0.01269 0.00000 -0.00940 -0.00940 2.05359 R7 4.92620 -0.00980 0.00000 -0.16391 -0.16398 4.76221 R8 2.06409 -0.01326 0.00000 -0.01146 -0.01146 2.05263 R9 2.06746 -0.01487 0.00000 -0.01208 -0.01208 2.05538 R10 2.67781 -0.04441 0.00000 -0.02642 -0.02645 2.65136 R11 2.06746 -0.01346 0.00000 -0.01221 -0.01221 2.05526 R12 2.06409 -0.01164 0.00000 -0.01139 -0.01139 2.05269 R13 2.68632 -0.05260 0.00000 -0.03280 -0.03281 2.65350 R14 2.06299 -0.01242 0.00000 -0.00952 -0.00952 2.05347 R15 2.06746 -0.01475 0.00000 -0.01196 -0.01196 2.05551 R16 2.06409 -0.01297 0.00000 -0.01119 -0.01119 2.05290 A1 1.58808 0.00531 0.00000 0.04000 0.04069 1.62877 A2 2.06181 0.00186 0.00000 0.01220 0.01247 2.07428 A3 2.10201 -0.00195 0.00000 -0.00440 -0.00398 2.09803 A4 1.92842 -0.00717 0.00000 -0.03578 -0.03650 1.89193 A5 1.70307 -0.00793 0.00000 -0.04675 -0.04714 1.65593 A6 1.97817 0.00507 0.00000 0.01415 0.01271 1.99088 A7 2.18645 -0.00234 0.00000 -0.01476 -0.01527 2.17118 A8 2.04832 0.00145 0.00000 0.00786 0.00716 2.05548 A9 2.04835 0.00098 0.00000 0.00756 0.00687 2.05523 A10 1.57678 0.00697 0.00000 0.04177 0.04233 1.61911 A11 2.06085 0.00124 0.00000 0.01218 0.01253 2.07339 A12 2.10878 -0.00244 0.00000 -0.00592 -0.00546 2.10332 A13 1.92779 -0.00737 0.00000 -0.03820 -0.03883 1.88896 A14 1.70762 -0.00830 0.00000 -0.04729 -0.04769 1.65992 A15 1.97701 0.00544 0.00000 0.01584 0.01429 1.99130 A16 1.59087 0.00363 0.00000 0.03835 0.03904 1.62991 A17 1.78907 -0.01032 0.00000 -0.06671 -0.06736 1.72170 A18 1.96727 -0.00803 0.00000 -0.04307 -0.04388 1.92339 A19 2.09344 -0.00160 0.00000 -0.00050 -0.00020 2.09324 A20 2.04143 0.00331 0.00000 0.01704 0.01734 2.05877 A21 1.93064 0.00761 0.00000 0.02946 0.02689 1.95753 A22 2.18290 -0.00154 0.00000 -0.01341 -0.01424 2.16866 A23 2.05358 0.00094 0.00000 0.00726 0.00648 2.06007 A24 2.04460 0.00124 0.00000 0.01063 0.00985 2.05445 A25 1.57816 0.00452 0.00000 0.04365 0.04431 1.62247 A26 1.69332 -0.00798 0.00000 -0.04655 -0.04695 1.64636 A27 1.94129 -0.00656 0.00000 -0.03822 -0.03896 1.90233 A28 2.11083 -0.00245 0.00000 -0.00648 -0.00600 2.10483 A29 2.05773 0.00236 0.00000 0.01264 0.01304 2.07077 A30 1.97795 0.00507 0.00000 0.01443 0.01291 1.99086 D1 1.54034 -0.00911 0.00000 -0.07641 -0.07640 1.46394 D2 -1.61318 0.00003 0.00000 -0.00847 -0.00855 -1.62173 D3 -2.75371 -0.01382 0.00000 -0.09117 -0.09093 -2.84463 D4 0.37596 -0.00469 0.00000 -0.02322 -0.02308 0.35289 D5 -0.19434 -0.00283 0.00000 -0.04536 -0.04525 -0.23959 D6 2.93533 0.00631 0.00000 0.02259 0.02260 2.95792 D7 0.00907 -0.00031 0.00000 -0.00063 -0.00064 0.00844 D8 -2.10737 0.00216 0.00000 0.00331 0.00393 -2.10344 D9 2.10908 0.00280 0.00000 0.02407 0.02345 2.13252 D10 -2.09679 -0.00297 0.00000 -0.02313 -0.02256 -2.11935 D11 2.06995 -0.00050 0.00000 -0.01918 -0.01799 2.05196 D12 0.00321 0.00013 0.00000 0.00158 0.00152 0.00474 D13 2.11904 -0.00220 0.00000 -0.00314 -0.00372 2.11532 D14 0.00259 0.00027 0.00000 0.00080 0.00085 0.00344 D15 -2.06414 0.00091 0.00000 0.02156 0.02037 -2.04378 D16 -1.54404 0.00924 0.00000 0.07643 0.07651 -1.46753 D17 2.75763 0.01341 0.00000 0.09336 0.09316 2.85079 D18 0.18988 0.00351 0.00000 0.04582 0.04571 0.23559 D19 1.60948 0.00010 0.00000 0.00848 0.00867 1.61815 D20 -0.37204 0.00427 0.00000 0.02541 0.02532 -0.34673 D21 -2.93979 -0.00564 0.00000 -0.02213 -0.02214 -2.96192 D22 0.00531 0.00044 0.00000 0.00015 0.00018 0.00550 D23 2.11812 -0.00186 0.00000 -0.00044 -0.00127 2.11686 D24 -2.08918 -0.00292 0.00000 -0.02644 -0.02557 -2.11475 D25 2.10501 0.00317 0.00000 0.02303 0.02243 2.12744 D26 -2.06536 0.00087 0.00000 0.02244 0.02098 -2.04438 D27 0.01052 -0.00018 0.00000 -0.00356 -0.00333 0.00719 D28 -2.11008 0.00251 0.00000 0.00355 0.00418 -2.10590 D29 0.00274 0.00021 0.00000 0.00295 0.00273 0.00547 D30 2.07861 -0.00085 0.00000 -0.02304 -0.02157 2.05704 D31 1.54894 -0.01012 0.00000 -0.08156 -0.08163 1.46731 D32 -1.66450 0.00083 0.00000 -0.00465 -0.00486 -1.66936 D33 -0.28645 0.00002 0.00000 -0.02668 -0.02642 -0.31288 D34 2.78329 0.01098 0.00000 0.05023 0.05035 2.83364 D35 -2.70386 -0.01640 0.00000 -0.10449 -0.10439 -2.80826 D36 0.36588 -0.00544 0.00000 -0.02758 -0.02762 0.33826 D37 -1.55194 0.01067 0.00000 0.07976 0.07986 -1.47208 D38 0.16631 0.00384 0.00000 0.05117 0.05110 0.21740 D39 2.73405 0.01503 0.00000 0.09537 0.09515 2.82920 D40 1.66117 -0.00023 0.00000 0.00332 0.00344 1.66461 D41 -2.90377 -0.00706 0.00000 -0.02527 -0.02532 -2.92909 D42 -0.33603 0.00414 0.00000 0.01893 0.01873 -0.31730 Item Value Threshold Converged? Maximum Force 0.054818 0.000450 NO RMS Force 0.013119 0.000300 NO Maximum Displacement 0.189715 0.001800 NO RMS Displacement 0.060329 0.001200 NO Predicted change in Energy=-2.445118D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748462 -0.370129 2.617515 2 6 0 -0.039050 -1.481645 2.130332 3 6 0 0.256966 -1.703863 0.769668 4 6 0 -1.988316 -2.759236 0.327435 5 6 0 -2.419764 -2.594431 1.652278 6 6 0 -2.991452 -1.415151 2.156432 7 1 0 -0.690993 -0.134624 3.677068 8 1 0 0.257815 -2.245392 2.844127 9 1 0 -2.300929 -3.430734 2.335860 10 1 0 -3.313674 -0.624163 1.482888 11 1 0 -3.555658 -1.464857 3.083443 12 1 0 -0.916265 0.494112 1.979692 13 1 0 1.027781 -2.424791 0.512864 14 1 0 0.134341 -0.906241 0.040446 15 1 0 -2.338893 -2.079718 -0.446007 16 1 0 -1.860171 -3.771849 -0.044192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405732 0.000000 3 C 2.490838 1.410111 0.000000 4 C 3.534054 2.946577 2.520055 0.000000 5 C 2.944902 2.671072 2.955841 1.403039 0.000000 6 C 2.517077 2.953266 3.543825 2.481547 1.404172 7 H 1.086930 2.152182 3.437166 4.448784 3.624785 8 H 2.140224 1.086712 2.143977 3.412167 2.951569 9 H 3.443368 2.992872 3.460905 2.140656 1.086650 10 H 2.816421 3.446393 3.797882 2.765897 2.170190 11 H 3.048913 3.643520 4.466182 3.424552 2.148121 12 H 1.087147 2.166983 2.769787 3.803093 3.450624 13 H 3.436020 2.154960 1.086205 3.040243 3.634915 14 H 2.776336 2.174575 1.087660 2.832248 3.459977 15 H 3.851926 3.504924 2.890954 1.087594 2.162006 16 H 4.460076 3.645555 3.069398 1.086237 2.139502 6 7 8 9 10 6 C 0.000000 7 H 3.040427 0.000000 8 H 3.423443 2.459547 0.000000 9 H 2.138128 3.905774 2.865404 0.000000 10 H 1.087728 3.454349 4.151734 3.103233 0.000000 11 H 1.086346 3.213754 3.899883 2.449060 1.824034 12 H 2.825407 1.824045 3.103320 4.177148 2.691639 13 H 4.458130 4.267462 2.461670 3.926263 4.799108 14 H 3.808802 3.808095 3.109534 4.191960 3.748202 15 H 2.764086 4.847546 4.194678 3.092809 2.605662 16 H 3.417099 5.333306 3.893369 2.444438 3.788479 11 12 13 14 15 11 H 0.000000 12 H 3.467308 0.000000 13 H 5.342028 3.801433 0.000000 14 H 4.815390 2.612553 1.824119 0.000000 15 H 3.783595 3.812149 3.517528 2.780390 0.000000 16 H 4.240164 4.815131 3.234987 3.492413 1.803867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256295 1.246825 -0.192260 2 6 0 1.339476 0.001742 0.454990 3 6 0 1.268504 -1.243964 -0.201966 4 6 0 -1.251532 -1.243224 -0.192350 5 6 0 -1.331594 -0.000868 0.454689 6 6 0 -1.260748 1.238288 -0.201949 7 1 0 1.594335 2.135388 0.334618 8 1 0 1.413521 -0.001368 1.539172 9 1 0 -1.451871 0.005684 1.534642 10 1 0 -1.338894 1.296058 -1.285327 11 1 0 -1.619342 2.123366 0.315926 12 1 0 1.352688 1.308833 -1.273348 13 1 0 1.610032 -2.132027 0.322004 14 1 0 1.361171 -1.303684 -1.284024 15 1 0 -1.419150 -1.308288 -1.264979 16 1 0 -1.624896 -2.116754 0.334393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2881177 3.1649346 2.1026300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7876463553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.562976956 A.U. after 13 cycles Convg = 0.3686D-08 -V/T = 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011284025 -0.021394727 -0.010472977 2 6 0.017752729 0.033238744 -0.015727237 3 6 -0.011673799 0.002730585 0.024832475 4 6 -0.008693010 0.001072748 0.019443754 5 6 -0.035400790 0.010985733 -0.021279541 6 6 0.013124746 -0.019338761 -0.008566182 7 1 -0.010678574 -0.007949838 -0.007672629 8 1 -0.003070880 0.005836849 -0.006147108 9 1 0.002616567 0.007982280 -0.004660800 10 1 0.008459291 -0.007039045 0.004553414 11 1 0.014311882 0.004228412 -0.001816769 12 1 -0.001728167 -0.010952443 0.002554050 13 1 -0.014637598 -0.001823661 0.000718767 14 1 -0.004069541 -0.007290961 0.008339690 15 1 0.009634731 0.001413381 0.010186308 16 1 0.012768387 0.008300705 0.005714784 ------------------------------------------------------------------- Cartesian Forces: Max 0.035400790 RMS 0.012707542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038401735 RMS 0.009452782 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.06782 0.00225 0.00442 0.00593 0.01283 Eigenvalues --- 0.01640 0.02134 0.02188 0.02272 0.02731 Eigenvalues --- 0.03054 0.03244 0.03390 0.03537 0.03973 Eigenvalues --- 0.05328 0.05571 0.05678 0.05728 0.06138 Eigenvalues --- 0.06906 0.07095 0.07548 0.08888 0.11778 Eigenvalues --- 0.13780 0.14321 0.19101 0.25746 0.34921 Eigenvalues --- 0.35108 0.35168 0.35278 0.35363 0.35477 Eigenvalues --- 0.35725 0.35782 0.35895 0.35947 0.36287 Eigenvalues --- 0.38822 0.456041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A1 A16 A10 1 0.61679 -0.61595 -0.11619 0.11555 0.11471 A25 D17 D20 D42 D39 1 -0.11425 -0.11385 -0.11356 0.11343 0.11326 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04962 -0.04962 0.00110 -0.06782 2 R2 -0.61679 0.61679 -0.01200 0.00225 3 R3 0.00311 -0.00311 -0.00062 0.00442 4 R4 0.00416 -0.00416 0.00066 0.00593 5 R5 -0.04914 0.04914 -0.00063 0.01283 6 R6 -0.00002 0.00002 0.00115 0.01640 7 R7 0.61595 -0.61595 -0.00024 0.02134 8 R8 -0.00371 0.00371 0.00126 0.02188 9 R9 -0.00368 0.00368 -0.00354 0.02272 10 R10 -0.04943 0.04943 0.00065 0.02731 11 R11 -0.00368 0.00368 0.00086 0.03054 12 R12 -0.00371 0.00371 -0.00048 0.03244 13 R13 0.04862 -0.04862 -0.00059 0.03390 14 R14 -0.00002 0.00002 -0.00068 0.03537 15 R15 0.00362 -0.00362 0.01568 0.03973 16 R16 0.00365 -0.00365 -0.00025 0.05328 17 A1 0.11619 -0.11619 0.00095 0.05571 18 A2 -0.02876 0.02876 -0.00142 0.05678 19 A3 -0.02955 0.02955 0.00091 0.05728 20 A4 -0.00924 0.00924 0.00069 0.06138 21 A5 0.04633 -0.04633 -0.00502 0.06906 22 A6 -0.02201 0.02201 -0.00074 0.07095 23 A7 -0.00116 0.00116 0.00062 0.07548 24 A8 -0.00907 0.00907 0.00010 0.08888 25 A9 0.01023 -0.01023 -0.00051 0.11778 26 A10 -0.11471 0.11471 -0.00033 0.13780 27 A11 0.02952 -0.02952 -0.00040 0.14321 28 A12 0.02763 -0.02763 0.00437 0.19101 29 A13 0.00760 -0.00760 0.00034 0.25746 30 A14 -0.04680 0.04680 0.00037 0.34921 31 A15 0.02187 -0.02187 -0.00172 0.35108 32 A16 -0.11555 0.11555 -0.00193 0.35168 33 A17 -0.05268 0.05268 0.00019 0.35278 34 A18 0.01688 -0.01688 -0.00241 0.35363 35 A19 0.03834 -0.03834 -0.00242 0.35477 36 A20 0.03121 -0.03121 -0.00247 0.35725 37 A21 0.02509 -0.02509 -0.00242 0.35782 38 A22 0.00108 -0.00108 -0.00774 0.35895 39 A23 0.00928 -0.00928 -0.00611 0.35947 40 A24 -0.01036 0.01036 -0.00414 0.36287 41 A25 0.11425 -0.11425 -0.00759 0.38822 42 A26 0.04701 -0.04701 -0.03611 0.45604 43 A27 -0.00787 0.00787 0.000001000.00000 44 A28 -0.02710 0.02710 0.000001000.00000 45 A29 -0.03005 0.03005 0.000001000.00000 46 A30 -0.02218 0.02218 0.000001000.00000 47 D1 0.06012 -0.06012 0.000001000.00000 48 D2 0.05985 -0.05985 0.000001000.00000 49 D3 0.11312 -0.11312 0.000001000.00000 50 D4 0.11284 -0.11284 0.000001000.00000 51 D5 -0.05898 0.05898 0.000001000.00000 52 D6 -0.05925 0.05925 0.000001000.00000 53 D7 -0.00002 0.00002 0.000001000.00000 54 D8 0.00869 -0.00869 0.000001000.00000 55 D9 0.01488 -0.01488 0.000001000.00000 56 D10 -0.01588 0.01588 0.000001000.00000 57 D11 -0.00717 0.00717 0.000001000.00000 58 D12 -0.00098 0.00098 0.000001000.00000 59 D13 -0.00886 0.00886 0.000001000.00000 60 D14 -0.00015 0.00015 0.000001000.00000 61 D15 0.00604 -0.00604 0.000001000.00000 62 D16 0.06049 -0.06049 0.000001000.00000 63 D17 0.11385 -0.11385 0.000001000.00000 64 D18 -0.05958 0.05958 0.000001000.00000 65 D19 0.06019 -0.06019 0.000001000.00000 66 D20 0.11356 -0.11356 0.000001000.00000 67 D21 -0.05987 0.05987 0.000001000.00000 68 D22 0.00122 -0.00122 0.000001000.00000 69 D23 0.00745 -0.00745 0.000001000.00000 70 D24 0.01578 -0.01578 0.000001000.00000 71 D25 -0.01255 0.01255 0.000001000.00000 72 D26 -0.00633 0.00633 0.000001000.00000 73 D27 0.00201 -0.00201 0.000001000.00000 74 D28 -0.00625 0.00625 0.000001000.00000 75 D29 -0.00002 0.00002 0.000001000.00000 76 D30 0.00831 -0.00831 0.000001000.00000 77 D31 -0.06067 0.06067 0.000001000.00000 78 D32 -0.06044 0.06044 0.000001000.00000 79 D33 0.06335 -0.06335 0.000001000.00000 80 D34 0.06357 -0.06357 0.000001000.00000 81 D35 -0.10195 0.10195 0.000001000.00000 82 D36 -0.10172 0.10172 0.000001000.00000 83 D37 -0.06070 0.06070 0.000001000.00000 84 D38 0.05964 -0.05964 0.000001000.00000 85 D39 -0.11326 0.11326 0.000001000.00000 86 D40 -0.06088 0.06088 0.000001000.00000 87 D41 0.05946 -0.05946 0.000001000.00000 88 D42 -0.11343 0.11343 0.000001000.00000 RFO step: Lambda0=1.774822807D-05 Lambda=-1.63669261D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.05707947 RMS(Int)= 0.00123091 Iteration 2 RMS(Cart)= 0.00153673 RMS(Int)= 0.00047734 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00047734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65645 -0.03704 0.00000 -0.01843 -0.01843 2.63801 R2 4.75659 -0.00836 0.00000 -0.18513 -0.18510 4.57149 R3 2.05400 -0.00977 0.00000 -0.00747 -0.00747 2.04653 R4 2.05441 -0.00994 0.00000 -0.00725 -0.00725 2.04716 R5 2.66472 -0.03840 0.00000 -0.01958 -0.01958 2.64514 R6 2.05359 -0.00898 0.00000 -0.00627 -0.00627 2.04731 R7 4.76221 -0.01044 0.00000 -0.17941 -0.17944 4.58277 R8 2.05263 -0.00935 0.00000 -0.00721 -0.00721 2.04542 R9 2.05538 -0.01048 0.00000 -0.00764 -0.00764 2.04774 R10 2.65136 -0.03122 0.00000 -0.01542 -0.01543 2.63593 R11 2.05526 -0.00947 0.00000 -0.00782 -0.00782 2.04744 R12 2.05269 -0.00819 0.00000 -0.00725 -0.00725 2.04544 R13 2.65350 -0.03588 0.00000 -0.01753 -0.01753 2.63597 R14 2.05347 -0.00879 0.00000 -0.00641 -0.00641 2.04706 R15 2.05551 -0.01044 0.00000 -0.00765 -0.00765 2.04786 R16 2.05290 -0.00918 0.00000 -0.00710 -0.00710 2.04580 A1 1.62877 0.00459 0.00000 0.04184 0.04234 1.67111 A2 2.07428 0.00162 0.00000 0.00840 0.00860 2.08288 A3 2.09803 -0.00138 0.00000 -0.00449 -0.00403 2.09400 A4 1.89193 -0.00591 0.00000 -0.02777 -0.02835 1.86358 A5 1.65593 -0.00647 0.00000 -0.03990 -0.04013 1.61580 A6 1.99088 0.00344 0.00000 0.00774 0.00681 1.99769 A7 2.17118 -0.00169 0.00000 -0.01508 -0.01558 2.15560 A8 2.05548 0.00086 0.00000 0.00600 0.00528 2.06077 A9 2.05523 0.00047 0.00000 0.00596 0.00525 2.06048 A10 1.61911 0.00583 0.00000 0.04302 0.04345 1.66256 A11 2.07339 0.00119 0.00000 0.00865 0.00890 2.08229 A12 2.10332 -0.00174 0.00000 -0.00539 -0.00490 2.09842 A13 1.88896 -0.00600 0.00000 -0.02961 -0.03014 1.85882 A14 1.65992 -0.00668 0.00000 -0.04045 -0.04069 1.61924 A15 1.99130 0.00366 0.00000 0.00872 0.00772 1.99902 A16 1.62991 0.00349 0.00000 0.04163 0.04220 1.67211 A17 1.72170 -0.00854 0.00000 -0.05847 -0.05891 1.66279 A18 1.92339 -0.00665 0.00000 -0.03499 -0.03568 1.88771 A19 2.09324 -0.00122 0.00000 -0.00142 -0.00093 2.09231 A20 2.05877 0.00267 0.00000 0.01246 0.01273 2.07149 A21 1.95753 0.00524 0.00000 0.01834 0.01653 1.97406 A22 2.16866 -0.00119 0.00000 -0.01484 -0.01559 2.15307 A23 2.06007 0.00042 0.00000 0.00621 0.00542 2.06549 A24 2.05445 0.00073 0.00000 0.00833 0.00753 2.06198 A25 1.62247 0.00408 0.00000 0.04512 0.04564 1.66810 A26 1.64636 -0.00649 0.00000 -0.03964 -0.03988 1.60648 A27 1.90233 -0.00553 0.00000 -0.03037 -0.03099 1.87134 A28 2.10483 -0.00179 0.00000 -0.00597 -0.00549 2.09934 A29 2.07077 0.00201 0.00000 0.00901 0.00929 2.08006 A30 1.99086 0.00345 0.00000 0.00779 0.00680 1.99766 D1 1.46394 -0.00790 0.00000 -0.07840 -0.07839 1.38555 D2 -1.62173 -0.00018 0.00000 -0.01094 -0.01105 -1.63277 D3 -2.84463 -0.01153 0.00000 -0.08256 -0.08230 -2.92693 D4 0.35289 -0.00381 0.00000 -0.01510 -0.01495 0.33794 D5 -0.23959 -0.00290 0.00000 -0.05620 -0.05614 -0.29573 D6 2.95792 0.00482 0.00000 0.01126 0.01121 2.96913 D7 0.00844 -0.00025 0.00000 -0.00022 -0.00023 0.00820 D8 -2.10344 0.00175 0.00000 0.00461 0.00511 -2.09833 D9 2.13252 0.00222 0.00000 0.02101 0.02059 2.15312 D10 -2.11935 -0.00234 0.00000 -0.01963 -0.01927 -2.13862 D11 2.05196 -0.00034 0.00000 -0.01480 -0.01393 2.03803 D12 0.00474 0.00012 0.00000 0.00160 0.00155 0.00629 D13 2.11532 -0.00179 0.00000 -0.00388 -0.00436 2.11096 D14 0.00344 0.00021 0.00000 0.00095 0.00098 0.00442 D15 -2.04378 0.00067 0.00000 0.01735 0.01647 -2.02731 D16 -1.46753 0.00796 0.00000 0.07823 0.07827 -1.38926 D17 2.85079 0.01110 0.00000 0.08412 0.08387 2.93466 D18 0.23559 0.00345 0.00000 0.05616 0.05608 0.29167 D19 1.61815 0.00025 0.00000 0.01078 0.01093 1.62908 D20 -0.34673 0.00338 0.00000 0.01667 0.01654 -0.33019 D21 -2.96192 -0.00427 0.00000 -0.01129 -0.01125 -2.97318 D22 0.00550 0.00032 0.00000 0.00008 0.00013 0.00562 D23 2.11686 -0.00156 0.00000 -0.00189 -0.00262 2.11424 D24 -2.11475 -0.00230 0.00000 -0.02286 -0.02222 -2.13697 D25 2.12744 0.00248 0.00000 0.01969 0.01933 2.14677 D26 -2.04438 0.00060 0.00000 0.01773 0.01659 -2.02779 D27 0.00719 -0.00015 0.00000 -0.00324 -0.00301 0.00418 D28 -2.10590 0.00203 0.00000 0.00423 0.00477 -2.10113 D29 0.00547 0.00015 0.00000 0.00227 0.00203 0.00749 D30 2.05704 -0.00059 0.00000 -0.01870 -0.01757 2.03947 D31 1.46731 -0.00867 0.00000 -0.08248 -0.08250 1.38481 D32 -1.66936 0.00052 0.00000 -0.00759 -0.00777 -1.67714 D33 -0.31288 -0.00057 0.00000 -0.03893 -0.03878 -0.35166 D34 2.83364 0.00863 0.00000 0.03595 0.03595 2.86958 D35 -2.80826 -0.01350 0.00000 -0.09413 -0.09391 -2.90216 D36 0.33826 -0.00431 0.00000 -0.01925 -0.01918 0.31908 D37 -1.47208 0.00908 0.00000 0.08108 0.08114 -1.39093 D38 0.21740 0.00373 0.00000 0.06119 0.06113 0.27854 D39 2.82920 0.01248 0.00000 0.08627 0.08600 2.91519 D40 1.66461 -0.00008 0.00000 0.00642 0.00655 1.67116 D41 -2.92909 -0.00543 0.00000 -0.01348 -0.01346 -2.94255 D42 -0.31730 0.00332 0.00000 0.01160 0.01140 -0.30590 Item Value Threshold Converged? Maximum Force 0.038402 0.000450 NO RMS Force 0.009453 0.000300 NO Maximum Displacement 0.174719 0.001800 NO RMS Displacement 0.057266 0.001200 NO Predicted change in Energy=-1.707843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785605 -0.401522 2.601506 2 6 0 -0.030887 -1.478137 2.132409 3 6 0 0.207017 -1.721723 0.774702 4 6 0 -1.953194 -2.738467 0.349480 5 6 0 -2.432421 -2.601648 1.652284 6 6 0 -2.941454 -1.406662 2.160843 7 1 0 -0.764040 -0.158037 3.656537 8 1 0 0.293734 -2.223615 2.848383 9 1 0 -2.339431 -3.445042 2.325694 10 1 0 -3.222433 -0.603079 1.490271 11 1 0 -3.485813 -1.420647 3.096514 12 1 0 -0.990393 0.440193 1.951016 13 1 0 0.952432 -2.453200 0.490338 14 1 0 0.041883 -0.939701 0.042990 15 1 0 -2.249730 -2.027286 -0.412206 16 1 0 -1.786391 -3.734139 -0.040911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395977 0.000000 3 C 2.462812 1.399750 0.000000 4 C 3.449087 2.909043 2.425097 0.000000 5 C 2.907504 2.694469 2.917371 1.394875 0.000000 6 C 2.419127 2.911583 3.454492 2.455890 1.394897 7 H 1.082977 2.145494 3.419508 4.359969 3.573760 8 H 2.132123 1.083391 2.135315 3.399747 3.000914 9 H 3.428332 3.038988 3.443806 2.133975 1.083255 10 H 2.685814 3.371058 3.677571 2.733542 2.155143 11 H 2.928271 3.587383 4.372465 3.410537 2.142475 12 H 1.083309 2.152567 2.737040 3.687246 3.379568 13 H 3.418653 2.148037 1.082389 2.922992 3.581813 14 H 2.742331 2.158906 1.083618 2.703670 3.387340 15 H 3.724142 3.420510 2.745491 1.083456 2.150671 16 H 4.369242 3.590913 2.947663 1.082401 2.137007 6 7 8 9 10 6 C 0.000000 7 H 2.921865 0.000000 8 H 3.406841 2.457359 0.000000 9 H 2.131806 3.880387 2.949347 0.000000 10 H 1.083680 3.306731 4.102930 3.091015 0.000000 11 H 1.082591 3.052190 3.871861 2.450823 1.821483 12 H 2.694724 1.821514 3.090328 4.129811 2.506533 13 H 4.364421 4.270698 2.459059 3.897261 4.674646 14 H 3.688313 3.783943 3.095496 4.142237 3.586600 15 H 2.735734 4.717630 4.139951 3.084505 2.567866 16 H 3.405736 5.244504 3.867379 2.447498 3.769651 11 12 13 14 15 11 H 0.000000 12 H 3.316928 0.000000 13 H 5.249413 3.778872 0.000000 14 H 4.690411 2.571043 1.822059 0.000000 15 H 3.769221 3.641318 3.354076 2.577118 0.000000 16 H 4.252495 4.693233 3.069883 3.340436 1.807177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211088 1.230303 -0.189492 2 6 0 1.349499 -0.000836 0.453853 3 6 0 1.216702 -1.232489 -0.197834 4 6 0 -1.208378 -1.227824 -0.189808 5 6 0 -1.344967 0.002551 0.452995 6 6 0 -1.208019 1.228048 -0.199031 7 1 0 1.520802 2.133690 0.321201 8 1 0 1.455219 -0.003623 1.532070 9 1 0 -1.494097 0.008498 1.525919 10 1 0 -1.242463 1.278246 -1.281000 11 1 0 -1.531327 2.131565 0.302100 12 1 0 1.264036 1.285323 -1.270106 13 1 0 1.524104 -2.136995 0.311026 14 1 0 1.265495 -1.285705 -1.279044 15 1 0 -1.311591 -1.288649 -1.266620 16 1 0 -1.545722 -2.120867 0.320354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3595793 3.3098224 2.1799030 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5186286029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.579654961 A.U. after 12 cycles Convg = 0.6528D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005296291 -0.016158358 -0.006535245 2 6 0.013533555 0.026171788 -0.013602219 3 6 -0.010625633 -0.000533491 0.017572924 4 6 -0.003207081 0.000595903 0.014340159 5 6 -0.027393470 0.009261704 -0.018323095 6 6 0.011378608 -0.012556988 -0.004000524 7 1 -0.008127614 -0.006416031 -0.005590524 8 1 -0.002084895 0.004282119 -0.004442593 9 1 0.002048660 0.005791690 -0.003273193 10 1 0.005315513 -0.005763854 0.003185271 11 1 0.011102711 0.002952789 -0.001165473 12 1 -0.000304762 -0.007749496 0.002153951 13 1 -0.011059446 -0.001626708 0.000789706 14 1 -0.002028941 -0.004984259 0.006388352 15 1 0.006364273 0.000585177 0.007778312 16 1 0.009792228 0.006148012 0.004724191 ------------------------------------------------------------------- Cartesian Forces: Max 0.027393470 RMS 0.009628684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027565635 RMS 0.006926261 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09065 0.00441 0.00544 0.00592 0.01282 Eigenvalues --- 0.01642 0.02144 0.02188 0.02276 0.02729 Eigenvalues --- 0.03056 0.03231 0.03389 0.03527 0.04251 Eigenvalues --- 0.05314 0.05567 0.05672 0.05857 0.06135 Eigenvalues --- 0.06896 0.07084 0.07543 0.08864 0.11741 Eigenvalues --- 0.13875 0.14211 0.18922 0.27568 0.34921 Eigenvalues --- 0.35107 0.35166 0.35276 0.35362 0.35474 Eigenvalues --- 0.35721 0.35781 0.35895 0.35949 0.36283 Eigenvalues --- 0.38804 0.458001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R13 1 0.60273 -0.58832 -0.17733 0.17238 0.16957 R10 A16 A25 A1 A10 1 -0.16883 -0.11343 0.10748 0.10525 -0.10184 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04955 0.17238 -0.00093 -0.09065 2 R2 -0.61599 -0.58832 0.00140 0.00441 3 R3 0.00312 -0.00110 -0.01926 0.00544 4 R4 0.00417 -0.00168 0.00210 0.00592 5 R5 -0.04915 -0.17733 -0.00108 0.01282 6 R6 -0.00001 0.00007 -0.00163 0.01642 7 R7 0.61534 0.60273 -0.00107 0.02144 8 R8 -0.00370 0.00119 0.00183 0.02188 9 R9 -0.00367 0.00166 -0.00639 0.02276 10 R10 -0.04932 -0.16883 0.00098 0.02729 11 R11 -0.00367 0.00106 0.00116 0.03056 12 R12 -0.00370 0.00062 -0.00093 0.03231 13 R13 0.04873 0.16957 -0.00134 0.03389 14 R14 -0.00001 -0.00025 0.00028 0.03527 15 R15 0.00363 -0.00160 0.02471 0.04251 16 R16 0.00366 -0.00133 -0.00039 0.05314 17 A1 0.11619 0.10525 0.00182 0.05567 18 A2 -0.02774 -0.03198 -0.00249 0.05672 19 A3 -0.02820 -0.03104 0.00100 0.05857 20 A4 -0.01065 -0.02126 0.00108 0.06135 21 A5 0.04742 0.04089 -0.00760 0.06896 22 A6 -0.02056 0.00024 -0.00115 0.07084 23 A7 -0.00110 -0.00036 0.00094 0.07543 24 A8 -0.00895 -0.02400 0.00010 0.08864 25 A9 0.01005 0.02433 -0.00079 0.11741 26 A10 -0.11494 -0.10184 -0.00021 0.13875 27 A11 0.02837 0.03195 -0.00057 0.14211 28 A12 0.02635 0.03032 0.00694 0.18922 29 A13 0.00910 0.02098 -0.00062 0.27568 30 A14 -0.04781 -0.04437 0.00052 0.34921 31 A15 0.02026 -0.00081 -0.00248 0.35107 32 A16 -0.11579 -0.11343 -0.00280 0.35166 33 A17 -0.05332 -0.03756 0.00036 0.35276 34 A18 0.01858 0.02436 -0.00380 0.35362 35 A19 0.03488 0.03674 -0.00340 0.35474 36 A20 0.02904 0.03555 -0.00385 0.35721 37 A21 0.02276 0.00136 -0.00361 0.35781 38 A22 0.00105 0.00077 -0.01110 0.35895 39 A23 0.00913 0.02079 -0.00880 0.35949 40 A24 -0.01019 -0.02172 -0.00586 0.36283 41 A25 0.11464 0.10748 -0.01059 0.38804 42 A26 0.04811 0.04657 -0.05140 0.45800 43 A27 -0.00940 -0.02972 0.000001000.00000 44 A28 -0.02606 -0.03194 0.000001000.00000 45 A29 -0.02910 -0.03052 0.000001000.00000 46 A30 -0.02066 0.00041 0.000001000.00000 47 D1 0.06077 0.05483 0.000001000.00000 48 D2 0.06011 0.05359 0.000001000.00000 49 D3 0.11424 0.08696 0.000001000.00000 50 D4 0.11357 0.08572 0.000001000.00000 51 D5 -0.05860 -0.04999 0.000001000.00000 52 D6 -0.05926 -0.05123 0.000001000.00000 53 D7 0.00006 -0.00093 0.000001000.00000 54 D8 0.00849 0.01436 0.000001000.00000 55 D9 0.01480 0.00274 0.000001000.00000 56 D10 -0.01567 -0.00403 0.000001000.00000 57 D11 -0.00724 0.01126 0.000001000.00000 58 D12 -0.00093 -0.00036 0.000001000.00000 59 D13 -0.00871 -0.01472 0.000001000.00000 60 D14 -0.00028 0.00057 0.000001000.00000 61 D15 0.00604 -0.01105 0.000001000.00000 62 D16 0.06100 0.05768 0.000001000.00000 63 D17 0.11485 0.08773 0.000001000.00000 64 D18 -0.05925 -0.05013 0.000001000.00000 65 D19 0.06041 0.05573 0.000001000.00000 66 D20 0.11426 0.08578 0.000001000.00000 67 D21 -0.05984 -0.05208 0.000001000.00000 68 D22 0.00100 -0.00188 0.000001000.00000 69 D23 0.00784 0.00998 0.000001000.00000 70 D24 0.01552 0.00246 0.000001000.00000 71 D25 -0.01273 -0.00279 0.000001000.00000 72 D26 -0.00589 0.00907 0.000001000.00000 73 D27 0.00179 0.00155 0.000001000.00000 74 D28 -0.00637 -0.01518 0.000001000.00000 75 D29 0.00048 -0.00332 0.000001000.00000 76 D30 0.00816 -0.01084 0.000001000.00000 77 D31 -0.06117 -0.05317 0.000001000.00000 78 D32 -0.06053 -0.04974 0.000001000.00000 79 D33 0.06372 0.05148 0.000001000.00000 80 D34 0.06435 0.05491 0.000001000.00000 81 D35 -0.10341 -0.08464 0.000001000.00000 82 D36 -0.10278 -0.08121 0.000001000.00000 83 D37 -0.06125 -0.06075 0.000001000.00000 84 D38 0.05928 0.05279 0.000001000.00000 85 D39 -0.11441 -0.08446 0.000001000.00000 86 D40 -0.06105 -0.06236 0.000001000.00000 87 D41 0.05947 0.05119 0.000001000.00000 88 D42 -0.11422 -0.08607 0.000001000.00000 RFO step: Lambda0=9.627888782D-06 Lambda=-2.83212320D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.05864647 RMS(Int)= 0.00132981 Iteration 2 RMS(Cart)= 0.00160068 RMS(Int)= 0.00060931 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00060931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.02570 0.00000 -0.02473 -0.02471 2.61330 R2 4.57149 -0.00771 0.00000 -0.17404 -0.17404 4.39745 R3 2.04653 -0.00705 0.00000 -0.01122 -0.01122 2.03531 R4 2.04716 -0.00726 0.00000 -0.01100 -0.01100 2.03615 R5 2.64514 -0.02757 0.00000 -0.03198 -0.03196 2.61318 R6 2.04731 -0.00651 0.00000 -0.00904 -0.00904 2.03828 R7 4.58277 -0.00952 0.00000 -0.17160 -0.17160 4.41117 R8 2.04542 -0.00672 0.00000 -0.01057 -0.01057 2.03485 R9 2.04774 -0.00760 0.00000 -0.01127 -0.01127 2.03647 R10 2.63593 -0.02241 0.00000 -0.02502 -0.02503 2.61090 R11 2.04744 -0.00683 0.00000 -0.01107 -0.01107 2.03637 R12 2.04544 -0.00585 0.00000 -0.01037 -0.01037 2.03507 R13 2.63597 -0.02489 0.00000 -0.02362 -0.02363 2.61234 R14 2.04706 -0.00637 0.00000 -0.00908 -0.00908 2.03798 R15 2.04786 -0.00762 0.00000 -0.01153 -0.01153 2.03633 R16 2.04580 -0.00663 0.00000 -0.01070 -0.01070 2.03510 A1 1.67111 0.00380 0.00000 0.04294 0.04322 1.71433 A2 2.08288 0.00133 0.00000 0.01101 0.01144 2.09432 A3 2.09400 -0.00107 0.00000 -0.00559 -0.00519 2.08881 A4 1.86358 -0.00474 0.00000 -0.04268 -0.04303 1.82055 A5 1.61580 -0.00478 0.00000 -0.03560 -0.03579 1.58002 A6 1.99769 0.00230 0.00000 0.00991 0.00863 2.00632 A7 2.15560 -0.00102 0.00000 -0.01340 -0.01414 2.14146 A8 2.06077 0.00034 0.00000 0.00251 0.00167 2.06244 A9 2.06048 0.00002 0.00000 0.00312 0.00227 2.06275 A10 1.66256 0.00474 0.00000 0.04533 0.04560 1.70817 A11 2.08229 0.00101 0.00000 0.01174 0.01222 2.09450 A12 2.09842 -0.00132 0.00000 -0.00656 -0.00611 2.09230 A13 1.85882 -0.00477 0.00000 -0.04318 -0.04358 1.81523 A14 1.61924 -0.00493 0.00000 -0.03746 -0.03762 1.58162 A15 1.99902 0.00243 0.00000 0.00970 0.00833 2.00735 A16 1.67211 0.00306 0.00000 0.04246 0.04285 1.71496 A17 1.66279 -0.00651 0.00000 -0.05808 -0.05848 1.60431 A18 1.88771 -0.00537 0.00000 -0.05198 -0.05245 1.83526 A19 2.09231 -0.00105 0.00000 -0.00271 -0.00229 2.09002 A20 2.07149 0.00212 0.00000 0.01662 0.01699 2.08848 A21 1.97406 0.00354 0.00000 0.02122 0.01857 1.99263 A22 2.15307 -0.00070 0.00000 -0.01253 -0.01358 2.13949 A23 2.06549 -0.00004 0.00000 0.00236 0.00130 2.06679 A24 2.06198 0.00023 0.00000 0.00443 0.00337 2.06535 A25 1.66810 0.00340 0.00000 0.04566 0.04591 1.71401 A26 1.60648 -0.00475 0.00000 -0.03392 -0.03406 1.57242 A27 1.87134 -0.00448 0.00000 -0.04573 -0.04610 1.82524 A28 2.09934 -0.00141 0.00000 -0.00813 -0.00773 2.09161 A29 2.08006 0.00166 0.00000 0.01240 0.01294 2.09300 A30 1.99766 0.00230 0.00000 0.00997 0.00866 2.00632 D1 1.38555 -0.00659 0.00000 -0.07957 -0.07969 1.30585 D2 -1.63277 -0.00017 0.00000 -0.00466 -0.00487 -1.63765 D3 -2.92693 -0.00933 0.00000 -0.09887 -0.09867 -3.02561 D4 0.33794 -0.00292 0.00000 -0.02396 -0.02385 0.31408 D5 -0.29573 -0.00309 0.00000 -0.06253 -0.06244 -0.35817 D6 2.96913 0.00333 0.00000 0.01238 0.01238 2.98152 D7 0.00820 -0.00020 0.00000 -0.00121 -0.00118 0.00702 D8 -2.09833 0.00152 0.00000 0.00703 0.00753 -2.09081 D9 2.15312 0.00167 0.00000 0.01761 0.01694 2.17006 D10 -2.13862 -0.00177 0.00000 -0.01799 -0.01733 -2.15596 D11 2.03803 -0.00005 0.00000 -0.00975 -0.00862 2.02940 D12 0.00629 0.00010 0.00000 0.00083 0.00079 0.00708 D13 2.11096 -0.00155 0.00000 -0.00717 -0.00763 2.10332 D14 0.00442 0.00018 0.00000 0.00107 0.00108 0.00550 D15 -2.02731 0.00032 0.00000 0.01165 0.01049 -2.01682 D16 -1.38926 0.00661 0.00000 0.07953 0.07966 -1.30959 D17 2.93466 0.00891 0.00000 0.09798 0.09777 3.03243 D18 0.29167 0.00347 0.00000 0.06179 0.06169 0.35336 D19 1.62908 0.00022 0.00000 0.00459 0.00479 1.63387 D20 -0.33019 0.00251 0.00000 0.02304 0.02290 -0.30729 D21 -2.97318 -0.00292 0.00000 -0.01315 -0.01318 -2.98636 D22 0.00562 0.00026 0.00000 0.00031 0.00035 0.00597 D23 2.11424 -0.00142 0.00000 -0.00538 -0.00629 2.10795 D24 -2.13697 -0.00169 0.00000 -0.02011 -0.01909 -2.15606 D25 2.14677 0.00188 0.00000 0.01876 0.01812 2.16489 D26 -2.02779 0.00020 0.00000 0.01306 0.01148 -2.01631 D27 0.00418 -0.00007 0.00000 -0.00166 -0.00132 0.00286 D28 -2.10113 0.00173 0.00000 0.00699 0.00756 -2.09357 D29 0.00749 0.00005 0.00000 0.00130 0.00092 0.00841 D30 2.03947 -0.00021 0.00000 -0.01343 -0.01188 2.02759 D31 1.38481 -0.00716 0.00000 -0.08321 -0.08333 1.30147 D32 -1.67714 0.00044 0.00000 0.00290 0.00266 -1.67448 D33 -0.35166 -0.00116 0.00000 -0.04015 -0.03994 -0.39160 D34 2.86958 0.00644 0.00000 0.04596 0.04605 2.91563 D35 -2.90216 -0.01084 0.00000 -0.11191 -0.11177 -3.01394 D36 0.31908 -0.00324 0.00000 -0.02580 -0.02578 0.29330 D37 -1.39093 0.00751 0.00000 0.08275 0.08296 -1.30798 D38 0.27854 0.00376 0.00000 0.06908 0.06900 0.34753 D39 2.91519 0.01008 0.00000 0.10349 0.10331 3.01850 D40 1.67116 -0.00009 0.00000 -0.00329 -0.00305 1.66810 D41 -2.94255 -0.00383 0.00000 -0.01696 -0.01702 -2.95957 D42 -0.30590 0.00249 0.00000 0.01746 0.01730 -0.28860 Item Value Threshold Converged? Maximum Force 0.027566 0.000450 NO RMS Force 0.006926 0.000300 NO Maximum Displacement 0.167215 0.001800 NO RMS Displacement 0.058836 0.001200 NO Predicted change in Energy=-1.444322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819202 -0.433401 2.582636 2 6 0 -0.022715 -1.468400 2.127886 3 6 0 0.156780 -1.737647 0.783445 4 6 0 -1.922231 -2.716564 0.373141 5 6 0 -2.449602 -2.603001 1.645101 6 6 0 -2.893654 -1.400352 2.162263 7 1 0 -0.844565 -0.194807 3.632609 8 1 0 0.323856 -2.196692 2.844041 9 1 0 -2.374143 -3.449187 2.309428 10 1 0 -3.139179 -0.588735 1.497301 11 1 0 -3.400410 -1.378533 3.112262 12 1 0 -1.056603 0.385968 1.924418 13 1 0 0.863945 -2.488563 0.474362 14 1 0 -0.045492 -0.973323 0.051166 15 1 0 -2.163217 -1.977908 -0.373539 16 1 0 -1.700294 -3.691570 -0.026673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382900 0.000000 3 C 2.427074 1.382836 0.000000 4 C 3.363239 2.871446 2.334291 0.000000 5 C 2.871296 2.722165 2.878283 1.381629 0.000000 6 C 2.327028 2.871951 3.364529 2.424260 1.382390 7 H 1.077039 2.135806 3.391281 4.259666 3.510801 8 H 2.117572 1.078610 2.117710 3.379426 3.048706 9 H 3.404034 3.079884 3.415196 2.119002 1.078451 10 H 2.566004 3.299060 3.562715 2.696731 2.134158 11 H 2.799359 3.519360 4.266843 3.387938 2.134460 12 H 1.077486 2.132839 2.698862 3.575119 3.309441 13 H 3.391386 2.135659 1.076796 2.797322 3.516152 14 H 2.701571 2.135038 1.077653 2.581609 3.313038 15 H 3.595949 3.331437 2.603597 1.077598 2.132526 16 H 4.266202 3.521204 2.814752 1.076914 2.131027 6 7 8 9 10 6 C 0.000000 7 H 2.795357 0.000000 8 H 3.383984 2.448385 0.000000 9 H 2.118791 3.831632 3.022209 0.000000 10 H 1.077580 3.159110 4.048685 3.070345 0.000000 11 H 1.076929 2.864316 3.822497 2.446503 1.816624 12 H 2.573377 1.816639 3.069447 4.073397 2.338718 13 H 4.260607 4.260851 2.447910 3.843889 4.547611 14 H 3.570870 3.751178 3.071352 4.080718 3.436585 15 H 2.701371 4.579030 4.072618 3.067159 2.526331 16 H 3.386035 5.133222 3.817439 2.443397 3.744393 11 12 13 14 15 11 H 0.000000 12 H 3.165102 0.000000 13 H 5.135700 3.748879 0.000000 14 H 4.559603 2.525686 1.817175 0.000000 15 H 3.747094 3.477515 3.184873 2.382083 0.000000 16 H 4.253640 4.565896 2.876384 3.183283 1.808660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167451 1.211507 -0.184917 2 6 0 1.361538 -0.003849 0.445680 3 6 0 1.167753 -1.215557 -0.191850 4 6 0 -1.166524 -1.210049 -0.186130 5 6 0 -1.360614 0.004131 0.443947 6 6 0 -1.159560 1.214190 -0.193500 7 1 0 1.432866 2.126870 0.316760 8 1 0 1.493286 -0.006733 1.516210 9 1 0 -1.528877 0.008471 1.509181 10 1 0 -1.157285 1.259202 -1.270137 11 1 0 -1.431390 2.132491 0.299052 12 1 0 1.181413 1.262417 -1.261109 13 1 0 1.427403 -2.133966 0.306746 14 1 0 1.176666 -1.263253 -1.268410 15 1 0 -1.205405 -1.266656 -1.261538 16 1 0 -1.448943 -2.121087 0.313864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4640469 3.4596838 2.2615275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7421553034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593494588 A.U. after 12 cycles Convg = 0.6571D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003324774 -0.008873618 -0.002017177 2 6 0.010401353 0.015780010 -0.006113336 3 6 -0.008396395 -0.004144347 0.005275047 4 6 0.003441412 0.000301826 0.005780763 5 6 -0.018520387 0.003550364 -0.011233227 6 6 0.009536892 -0.002661472 0.001313826 7 1 -0.004871720 -0.003788886 -0.002203205 8 1 -0.000447658 0.001989821 -0.001767107 9 1 0.001183786 0.002483873 -0.001179098 10 1 0.001282232 -0.003007679 0.001060899 11 1 0.006267538 0.001596993 0.000237197 12 1 0.000907207 -0.002882492 0.001100048 13 1 -0.005990149 -0.001826160 0.000296295 14 1 0.000010118 -0.001681331 0.002981642 15 1 0.002414390 0.000351876 0.003669028 16 1 0.006106156 0.002811222 0.002798408 ------------------------------------------------------------------- Cartesian Forces: Max 0.018520387 RMS 0.005548147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009688296 RMS 0.003219054 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09062 0.00441 0.00587 0.00839 0.01279 Eigenvalues --- 0.01639 0.02140 0.02179 0.02246 0.02727 Eigenvalues --- 0.03052 0.03206 0.03360 0.03502 0.04628 Eigenvalues --- 0.05289 0.05555 0.05659 0.05850 0.06129 Eigenvalues --- 0.06873 0.07063 0.07556 0.08814 0.11681 Eigenvalues --- 0.13631 0.13991 0.18637 0.27495 0.34919 Eigenvalues --- 0.35107 0.35161 0.35273 0.35358 0.35466 Eigenvalues --- 0.35712 0.35780 0.35897 0.35952 0.36271 Eigenvalues --- 0.38776 0.463351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R13 1 0.60295 -0.59004 -0.17726 0.17220 0.16958 R10 A16 A25 A1 A10 1 -0.16869 -0.11208 0.10681 0.10418 -0.10060 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04961 0.17220 -0.00026 -0.09062 2 R2 -0.61462 -0.59004 0.00012 0.00441 3 R3 0.00315 -0.00111 0.00093 0.00587 4 R4 0.00419 -0.00169 -0.01408 0.00839 5 R5 -0.04922 -0.17726 -0.00084 0.01279 6 R6 0.00001 0.00007 -0.00091 0.01639 7 R7 0.61492 0.60295 -0.00119 0.02140 8 R8 -0.00367 0.00118 0.00163 0.02179 9 R9 -0.00364 0.00165 -0.00450 0.02246 10 R10 -0.04930 -0.16869 0.00056 0.02727 11 R11 -0.00364 0.00105 0.00067 0.03052 12 R12 -0.00367 0.00061 -0.00071 0.03206 13 R13 0.04900 0.16958 -0.00086 0.03360 14 R14 0.00001 -0.00026 0.00055 0.03502 15 R15 0.00366 -0.00161 0.01450 0.04628 16 R16 0.00369 -0.00134 -0.00028 0.05289 17 A1 0.11665 0.10418 0.00135 0.05555 18 A2 -0.02576 -0.02970 -0.00154 0.05659 19 A3 -0.02694 -0.02992 0.00055 0.05850 20 A4 -0.01222 -0.02120 0.00068 0.06129 21 A5 0.04838 0.04156 -0.00426 0.06873 22 A6 -0.01851 0.00167 -0.00063 0.07063 23 A7 -0.00094 -0.00045 0.00048 0.07556 24 A8 -0.00889 -0.02387 -0.00008 0.08814 25 A9 0.00986 0.02421 -0.00046 0.11681 26 A10 -0.11588 -0.10060 -0.00017 0.13631 27 A11 0.02636 0.02980 -0.00021 0.13991 28 A12 0.02521 0.02929 0.00441 0.18637 29 A13 0.01101 0.02071 0.00005 0.27495 30 A14 -0.04853 -0.04530 0.00018 0.34919 31 A15 0.01808 -0.00236 -0.00102 0.35107 32 A16 -0.11661 -0.11208 -0.00115 0.35161 33 A17 -0.05367 -0.03805 0.00026 0.35273 34 A18 0.02070 0.02447 -0.00198 0.35358 35 A19 0.03097 0.03291 -0.00127 0.35466 36 A20 0.02561 0.03204 -0.00198 0.35712 37 A21 0.01956 -0.00080 -0.00165 0.35780 38 A22 0.00100 0.00064 -0.00439 0.35897 39 A23 0.00902 0.02065 -0.00378 0.35952 40 A24 -0.01003 -0.02169 -0.00230 0.36271 41 A25 0.11552 0.10681 -0.00374 0.38776 42 A26 0.04913 0.04729 -0.01906 0.46335 43 A27 -0.01114 -0.02977 0.000001000.00000 44 A28 -0.02522 -0.03119 0.000001000.00000 45 A29 -0.02717 -0.02814 0.000001000.00000 46 A30 -0.01854 0.00179 0.000001000.00000 47 D1 0.06132 0.05391 0.000001000.00000 48 D2 0.06011 0.05200 0.000001000.00000 49 D3 0.11576 0.08741 0.000001000.00000 50 D4 0.11455 0.08549 0.000001000.00000 51 D5 -0.05819 -0.04973 0.000001000.00000 52 D6 -0.05940 -0.05165 0.000001000.00000 53 D7 0.00014 -0.00070 0.000001000.00000 54 D8 0.00755 0.01383 0.000001000.00000 55 D9 0.01404 0.00207 0.000001000.00000 56 D10 -0.01480 -0.00320 0.000001000.00000 57 D11 -0.00739 0.01133 0.000001000.00000 58 D12 -0.00090 -0.00042 0.000001000.00000 59 D13 -0.00784 -0.01406 0.000001000.00000 60 D14 -0.00042 0.00047 0.000001000.00000 61 D15 0.00607 -0.01129 0.000001000.00000 62 D16 0.06113 0.05743 0.000001000.00000 63 D17 0.11596 0.08893 0.000001000.00000 64 D18 -0.05911 -0.04924 0.000001000.00000 65 D19 0.06033 0.05418 0.000001000.00000 66 D20 0.11516 0.08567 0.000001000.00000 67 D21 -0.05992 -0.05249 0.000001000.00000 68 D22 0.00078 -0.00219 0.000001000.00000 69 D23 0.00774 0.01024 0.000001000.00000 70 D24 0.01474 0.00145 0.000001000.00000 71 D25 -0.01243 -0.00247 0.000001000.00000 72 D26 -0.00547 0.00996 0.000001000.00000 73 D27 0.00153 0.00117 0.000001000.00000 74 D28 -0.00589 -0.01496 0.000001000.00000 75 D29 0.00107 -0.00253 0.000001000.00000 76 D30 0.00807 -0.01132 0.000001000.00000 77 D31 -0.06123 -0.05278 0.000001000.00000 78 D32 -0.06030 -0.04802 0.000001000.00000 79 D33 0.06419 0.05123 0.000001000.00000 80 D34 0.06512 0.05599 0.000001000.00000 81 D35 -0.10498 -0.08634 0.000001000.00000 82 D36 -0.10406 -0.08158 0.000001000.00000 83 D37 -0.06166 -0.05955 0.000001000.00000 84 D38 0.05882 0.05249 0.000001000.00000 85 D39 -0.11603 -0.08495 0.000001000.00000 86 D40 -0.06086 -0.06049 0.000001000.00000 87 D41 0.05962 0.05156 0.000001000.00000 88 D42 -0.11524 -0.08589 0.000001000.00000 RFO step: Lambda0=7.491389444D-07 Lambda=-1.43386067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.05116798 RMS(Int)= 0.00111092 Iteration 2 RMS(Cart)= 0.00155255 RMS(Int)= 0.00040537 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00040537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61330 -0.00932 0.00000 -0.00237 -0.00234 2.61096 R2 4.39745 -0.00625 0.00000 -0.18909 -0.18908 4.20837 R3 2.03531 -0.00287 0.00000 -0.00400 -0.00400 2.03131 R4 2.03615 -0.00306 0.00000 -0.00449 -0.00449 2.03166 R5 2.61318 -0.00969 0.00000 -0.00250 -0.00249 2.61069 R6 2.03828 -0.00266 0.00000 -0.00379 -0.00379 2.03449 R7 4.41117 -0.00689 0.00000 -0.19091 -0.19092 4.22025 R8 2.03485 -0.00275 0.00000 -0.00383 -0.00383 2.03102 R9 2.03647 -0.00322 0.00000 -0.00458 -0.00458 2.03189 R10 2.61090 -0.00793 0.00000 -0.00303 -0.00305 2.60786 R11 2.03637 -0.00284 0.00000 -0.00441 -0.00441 2.03196 R12 2.03507 -0.00233 0.00000 -0.00379 -0.00379 2.03128 R13 2.61234 -0.00898 0.00000 -0.00228 -0.00230 2.61003 R14 2.03798 -0.00259 0.00000 -0.00377 -0.00377 2.03421 R15 2.03633 -0.00321 0.00000 -0.00454 -0.00454 2.03179 R16 2.03510 -0.00271 0.00000 -0.00391 -0.00391 2.03119 A1 1.71433 0.00238 0.00000 0.04590 0.04596 1.76029 A2 2.09432 0.00076 0.00000 0.00279 0.00322 2.09754 A3 2.08881 -0.00060 0.00000 -0.00693 -0.00697 2.08184 A4 1.82055 -0.00288 0.00000 -0.03550 -0.03562 1.78493 A5 1.58002 -0.00226 0.00000 -0.01040 -0.01038 1.56963 A6 2.00632 0.00098 0.00000 0.00282 0.00244 2.00876 A7 2.14146 0.00021 0.00000 -0.01223 -0.01341 2.12805 A8 2.06244 -0.00040 0.00000 -0.00073 -0.00172 2.06072 A9 2.06275 -0.00054 0.00000 -0.00127 -0.00226 2.06049 A10 1.70817 0.00274 0.00000 0.04786 0.04788 1.75605 A11 2.09450 0.00068 0.00000 0.00321 0.00365 2.09816 A12 2.09230 -0.00073 0.00000 -0.00797 -0.00795 2.08435 A13 1.81523 -0.00286 0.00000 -0.03420 -0.03434 1.78089 A14 1.58162 -0.00238 0.00000 -0.01346 -0.01340 1.56822 A15 2.00735 0.00103 0.00000 0.00323 0.00280 2.01016 A16 1.71496 0.00209 0.00000 0.04544 0.04550 1.76046 A17 1.60431 -0.00353 0.00000 -0.02973 -0.02983 1.57449 A18 1.83526 -0.00339 0.00000 -0.04476 -0.04488 1.79038 A19 2.09002 -0.00066 0.00000 -0.00543 -0.00503 2.08499 A20 2.08848 0.00119 0.00000 0.00657 0.00704 2.09552 A21 1.99263 0.00169 0.00000 0.01134 0.01024 2.00288 A22 2.13949 0.00041 0.00000 -0.01084 -0.01207 2.12741 A23 2.06679 -0.00062 0.00000 -0.00176 -0.00313 2.06366 A24 2.06535 -0.00051 0.00000 -0.00082 -0.00221 2.06314 A25 1.71401 0.00226 0.00000 0.04667 0.04667 1.76068 A26 1.57242 -0.00217 0.00000 -0.00605 -0.00596 1.56646 A27 1.82524 -0.00287 0.00000 -0.03887 -0.03895 1.78629 A28 2.09161 -0.00085 0.00000 -0.00915 -0.00923 2.08238 A29 2.09300 0.00098 0.00000 0.00413 0.00457 2.09757 A30 2.00632 0.00099 0.00000 0.00279 0.00246 2.00877 D1 1.30585 -0.00449 0.00000 -0.08660 -0.08673 1.21913 D2 -1.63765 -0.00009 0.00000 -0.00221 -0.00240 -1.64005 D3 -3.02561 -0.00610 0.00000 -0.09755 -0.09741 -3.12302 D4 0.31408 -0.00169 0.00000 -0.01316 -0.01309 0.30099 D5 -0.35817 -0.00313 0.00000 -0.09997 -0.09989 -0.45806 D6 2.98152 0.00128 0.00000 -0.01558 -0.01556 2.96595 D7 0.00702 -0.00016 0.00000 -0.00144 -0.00132 0.00570 D8 -2.09081 0.00087 0.00000 0.00485 0.00477 -2.08603 D9 2.17006 0.00083 0.00000 0.00866 0.00825 2.17831 D10 -2.15596 -0.00095 0.00000 -0.01077 -0.01025 -2.16621 D11 2.02940 0.00008 0.00000 -0.00449 -0.00416 2.02525 D12 0.00708 0.00004 0.00000 -0.00067 -0.00068 0.00640 D13 2.10332 -0.00094 0.00000 -0.00593 -0.00580 2.09753 D14 0.00550 0.00010 0.00000 0.00035 0.00030 0.00580 D15 -2.01682 0.00006 0.00000 0.00417 0.00378 -2.01305 D16 -1.30959 0.00450 0.00000 0.08630 0.08643 -1.22317 D17 3.03243 0.00587 0.00000 0.09438 0.09422 3.12665 D18 0.35336 0.00319 0.00000 0.09726 0.09714 0.45051 D19 1.63387 0.00010 0.00000 0.00195 0.00217 1.63605 D20 -0.30729 0.00148 0.00000 0.01003 0.00996 -0.29733 D21 -2.98636 -0.00120 0.00000 0.01292 0.01289 -2.97346 D22 0.00597 0.00015 0.00000 0.00003 0.00001 0.00598 D23 2.10795 -0.00093 0.00000 -0.00545 -0.00582 2.10213 D24 -2.15606 -0.00084 0.00000 -0.01046 -0.00982 -2.16588 D25 2.16489 0.00100 0.00000 0.01090 0.01049 2.17538 D26 -2.01631 -0.00007 0.00000 0.00542 0.00466 -2.01165 D27 0.00286 0.00002 0.00000 0.00041 0.00066 0.00352 D28 -2.09357 0.00102 0.00000 0.00588 0.00591 -2.08767 D29 0.00841 -0.00005 0.00000 0.00040 0.00008 0.00849 D30 2.02759 0.00004 0.00000 -0.00461 -0.00392 2.02366 D31 1.30147 -0.00480 0.00000 -0.08568 -0.08584 1.21563 D32 -1.67448 0.00039 0.00000 0.00976 0.00951 -1.66497 D33 -0.39160 -0.00176 0.00000 -0.07664 -0.07656 -0.46816 D34 2.91563 0.00342 0.00000 0.01880 0.01879 2.93442 D35 -3.01394 -0.00703 0.00000 -0.10673 -0.10661 -3.12054 D36 0.29330 -0.00185 0.00000 -0.01129 -0.01126 0.28204 D37 -1.30798 0.00491 0.00000 0.08580 0.08597 -1.22200 D38 0.34753 0.00354 0.00000 0.10440 0.10429 0.45183 D39 3.01850 0.00648 0.00000 0.09980 0.09968 3.11818 D40 1.66810 -0.00028 0.00000 -0.00965 -0.00943 1.65868 D41 -2.95957 -0.00165 0.00000 0.00895 0.00889 -2.95068 D42 -0.28860 0.00129 0.00000 0.00435 0.00428 -0.28433 Item Value Threshold Converged? Maximum Force 0.009688 0.000450 NO RMS Force 0.003219 0.000300 NO Maximum Displacement 0.161024 0.001800 NO RMS Displacement 0.051307 0.001200 NO Predicted change in Energy=-7.684558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861506 -0.460137 2.570864 2 6 0 -0.015433 -1.456010 2.122108 3 6 0 0.107017 -1.760969 0.780244 4 6 0 -1.882784 -2.695846 0.387618 5 6 0 -2.466127 -2.599450 1.634562 6 6 0 -2.847418 -1.384657 2.169845 7 1 0 -0.922157 -0.234762 3.620142 8 1 0 0.351626 -2.170178 2.839260 9 1 0 -2.403260 -3.448496 2.293292 10 1 0 -3.087789 -0.570761 1.509692 11 1 0 -3.319154 -1.343516 3.134777 12 1 0 -1.109565 0.354409 1.914480 13 1 0 0.783979 -2.532038 0.460388 14 1 0 -0.105970 -1.005589 0.045293 15 1 0 -2.093101 -1.946215 -0.354014 16 1 0 -1.615084 -3.658497 -0.008701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381660 0.000000 3 C 2.415889 1.381518 0.000000 4 C 3.287547 2.834192 2.233262 0.000000 5 C 2.833395 2.747918 2.837953 1.380018 0.000000 6 C 2.226971 2.833286 3.286532 2.413725 1.381171 7 H 1.074922 2.134878 3.384306 4.174799 3.452263 8 H 2.113757 1.076604 2.113488 3.358491 3.094399 9 H 3.374069 3.114646 3.382093 2.113994 1.076456 10 H 2.468736 3.255470 3.486470 2.688321 2.125472 11 H 2.671776 3.457271 4.178126 3.382135 2.134402 12 H 1.075109 2.125524 2.690983 3.497603 3.262498 13 H 3.384450 2.134996 1.074771 2.672780 3.456359 14 H 2.691999 2.127025 1.075229 2.476131 3.261366 15 H 3.504307 3.269279 2.482212 1.075266 2.126099 16 H 4.177504 3.456902 2.681171 1.074909 2.132175 6 7 8 9 10 6 C 0.000000 7 H 2.670627 0.000000 8 H 3.361405 2.445023 0.000000 9 H 2.114697 3.779191 3.085705 0.000000 10 H 1.075177 3.042508 4.019385 3.060059 0.000000 11 H 1.074858 2.685239 3.774298 2.444974 1.814271 12 H 2.471780 1.814257 3.060039 4.034753 2.221072 13 H 4.174419 4.262912 2.444771 3.789185 4.465224 14 H 3.488976 3.746983 3.061358 4.037182 3.350341 15 H 2.693364 4.482644 4.027884 3.059620 2.520849 16 H 3.381577 5.036925 3.767482 2.442231 3.742792 11 12 13 14 15 11 H 0.000000 12 H 3.042097 0.000000 13 H 5.039905 3.745860 0.000000 14 H 4.470308 2.520051 1.815037 0.000000 15 H 3.746748 3.377318 3.046970 2.234483 0.000000 16 H 4.259630 4.478570 2.691552 3.052583 1.810981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117917 1.205430 -0.181158 2 6 0 1.373980 -0.004461 0.434943 3 6 0 1.114671 -1.210449 -0.187105 4 6 0 -1.118576 -1.204147 -0.181956 5 6 0 -1.373923 0.004668 0.432873 6 6 0 -1.109040 1.209551 -0.188194 7 1 0 1.346458 2.127264 0.322279 8 1 0 1.530592 -0.007447 1.500090 9 1 0 -1.555067 0.008169 1.493972 10 1 0 -1.100898 1.257494 -1.262271 11 1 0 -1.338730 2.135105 0.307701 12 1 0 1.120160 1.259607 -1.254898 13 1 0 1.337361 -2.135627 0.312482 14 1 0 1.109288 -1.260413 -1.261158 15 1 0 -1.125186 -1.263229 -1.255577 16 1 0 -1.354155 -2.124476 0.320962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5070984 3.6221900 2.3316350 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0925498396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600498277 A.U. after 12 cycles Convg = 0.3946D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003535692 -0.005908966 -0.000878407 2 6 0.005585790 0.009167301 -0.004859269 3 6 -0.005497006 -0.003177191 0.003736892 4 6 0.003744936 0.000299578 0.003546374 5 6 -0.010517758 0.002395070 -0.007084333 6 6 0.006850555 -0.000754695 0.001629556 7 1 -0.001864007 -0.001720421 -0.000993556 8 1 0.000107220 0.000841478 -0.000587294 9 1 0.000626545 0.000887023 -0.000303828 10 1 -0.000873572 -0.001745031 0.000367029 11 1 0.002610997 0.000430839 -0.000022801 12 1 0.001685202 -0.000453809 0.000897480 13 1 -0.002479114 -0.000688871 0.000321488 14 1 0.001497405 -0.000196181 0.001441065 15 1 -0.000318602 -0.000600444 0.001385614 16 1 0.002377102 0.001224321 0.001403989 ------------------------------------------------------------------- Cartesian Forces: Max 0.010517758 RMS 0.003328696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005418615 RMS 0.001524866 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09053 0.00442 0.00583 0.01242 0.01275 Eigenvalues --- 0.01656 0.02133 0.02169 0.02223 0.02723 Eigenvalues --- 0.03045 0.03184 0.03338 0.03481 0.05260 Eigenvalues --- 0.05286 0.05533 0.05663 0.05842 0.06121 Eigenvalues --- 0.06851 0.07029 0.07563 0.08772 0.11587 Eigenvalues --- 0.13238 0.13639 0.18227 0.27396 0.34917 Eigenvalues --- 0.35106 0.35156 0.35270 0.35351 0.35456 Eigenvalues --- 0.35703 0.35779 0.35896 0.35952 0.36252 Eigenvalues --- 0.38748 0.463991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R13 1 0.59943 -0.59743 -0.17638 0.17235 0.16977 R10 A16 A25 A1 A10 1 -0.16813 -0.10906 0.10638 0.10350 -0.09772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04959 0.17235 0.00053 -0.09053 2 R2 -0.61448 -0.59743 -0.00006 0.00442 3 R3 0.00316 -0.00106 0.00029 0.00583 4 R4 0.00421 -0.00167 -0.00756 0.01242 5 R5 -0.04919 -0.17638 -0.00067 0.01275 6 R6 0.00002 0.00002 0.00055 0.01656 7 R7 0.61540 0.59943 -0.00095 0.02133 8 R8 -0.00366 0.00121 0.00098 0.02169 9 R9 -0.00363 0.00169 -0.00240 0.02223 10 R10 -0.04922 -0.16813 0.00027 0.02723 11 R11 -0.00363 0.00109 0.00036 0.03045 12 R12 -0.00366 0.00064 -0.00038 0.03184 13 R13 0.04902 0.16977 -0.00031 0.03338 14 R14 0.00002 -0.00032 0.00030 0.03481 15 R15 0.00367 -0.00159 -0.00290 0.05260 16 R16 0.00370 -0.00130 -0.00443 0.05286 17 A1 0.11666 0.10350 0.00081 0.05533 18 A2 -0.02521 -0.02858 -0.00006 0.05663 19 A3 -0.02888 -0.03164 0.00037 0.05842 20 A4 -0.01223 -0.02018 0.00035 0.06121 21 A5 0.04896 0.04139 -0.00204 0.06851 22 A6 -0.01782 0.00209 -0.00040 0.07029 23 A7 -0.00082 -0.00115 0.00052 0.07563 24 A8 -0.00859 -0.02343 -0.00010 0.08772 25 A9 0.00948 0.02396 -0.00018 0.11587 26 A10 -0.11622 -0.09772 -0.00003 0.13238 27 A11 0.02595 0.02899 -0.00015 0.13639 28 A12 0.02712 0.03084 0.00291 0.18227 29 A13 0.01125 0.01842 -0.00045 0.27396 30 A14 -0.04903 -0.04671 0.00005 0.34917 31 A15 0.01738 -0.00270 -0.00054 0.35106 32 A16 -0.11673 -0.10906 -0.00058 0.35156 33 A17 -0.05392 -0.03959 0.00009 0.35270 34 A18 0.02115 0.02221 -0.00079 0.35351 35 A19 0.03060 0.03240 -0.00082 0.35456 36 A20 0.02354 0.02994 -0.00051 0.35703 37 A21 0.01778 -0.00174 -0.00060 0.35779 38 A22 0.00093 -0.00003 -0.00176 0.35896 39 A23 0.00876 0.02041 -0.00165 0.35952 40 A24 -0.00966 -0.02143 -0.00111 0.36252 41 A25 0.11572 0.10638 -0.00212 0.38748 42 A26 0.04981 0.04735 -0.00905 0.46399 43 A27 -0.01122 -0.02889 0.000001000.00000 44 A28 -0.02767 -0.03350 0.000001000.00000 45 A29 -0.02652 -0.02680 0.000001000.00000 46 A30 -0.01784 0.00224 0.000001000.00000 47 D1 0.06081 0.05030 0.000001000.00000 48 D2 0.05909 0.04909 0.000001000.00000 49 D3 0.11630 0.08532 0.000001000.00000 50 D4 0.11457 0.08411 0.000001000.00000 51 D5 -0.05754 -0.05078 0.000001000.00000 52 D6 -0.05926 -0.05199 0.000001000.00000 53 D7 0.00027 -0.00042 0.000001000.00000 54 D8 0.00550 0.01230 0.000001000.00000 55 D9 0.01299 0.00149 0.000001000.00000 56 D10 -0.01362 -0.00241 0.000001000.00000 57 D11 -0.00840 0.01031 0.000001000.00000 58 D12 -0.00091 -0.00050 0.000001000.00000 59 D13 -0.00582 -0.01245 0.000001000.00000 60 D14 -0.00059 0.00028 0.000001000.00000 61 D15 0.00689 -0.01053 0.000001000.00000 62 D16 0.06034 0.05797 0.000001000.00000 63 D17 0.11621 0.09089 0.000001000.00000 64 D18 -0.05870 -0.04658 0.000001000.00000 65 D19 0.05927 0.05185 0.000001000.00000 66 D20 0.11513 0.08477 0.000001000.00000 67 D21 -0.05977 -0.05270 0.000001000.00000 68 D22 0.00067 -0.00239 0.000001000.00000 69 D23 0.00646 0.00934 0.000001000.00000 70 D24 0.01370 0.00014 0.000001000.00000 71 D25 -0.01176 -0.00170 0.000001000.00000 72 D26 -0.00597 0.01003 0.000001000.00000 73 D27 0.00127 0.00083 0.000001000.00000 74 D28 -0.00432 -0.01363 0.000001000.00000 75 D29 0.00147 -0.00190 0.000001000.00000 76 D30 0.00870 -0.01111 0.000001000.00000 77 D31 -0.06045 -0.05319 0.000001000.00000 78 D32 -0.05919 -0.04546 0.000001000.00000 79 D33 0.06404 0.04945 0.000001000.00000 80 D34 0.06531 0.05718 0.000001000.00000 81 D35 -0.10560 -0.08889 0.000001000.00000 82 D36 -0.10434 -0.08116 0.000001000.00000 83 D37 -0.06107 -0.05583 0.000001000.00000 84 D38 0.05807 0.05351 0.000001000.00000 85 D39 -0.11665 -0.08292 0.000001000.00000 86 D40 -0.05970 -0.05755 0.000001000.00000 87 D41 0.05944 0.05178 0.000001000.00000 88 D42 -0.11528 -0.08465 0.000001000.00000 RFO step: Lambda0=3.158385183D-06 Lambda=-4.54201238D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03921036 RMS(Int)= 0.00114486 Iteration 2 RMS(Cart)= 0.00141953 RMS(Int)= 0.00061633 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00061632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 -0.00430 0.00000 -0.00271 -0.00266 2.60830 R2 4.20837 -0.00265 0.00000 -0.15770 -0.15769 4.05068 R3 2.03131 -0.00123 0.00000 -0.00193 -0.00193 2.02938 R4 2.03166 -0.00128 0.00000 -0.00221 -0.00221 2.02945 R5 2.61069 -0.00542 0.00000 -0.00368 -0.00369 2.60700 R6 2.03449 -0.00091 0.00000 -0.00152 -0.00152 2.03296 R7 4.22025 -0.00241 0.00000 -0.17295 -0.17296 4.04729 R8 2.03102 -0.00116 0.00000 -0.00172 -0.00172 2.02930 R9 2.03189 -0.00142 0.00000 -0.00257 -0.00257 2.02932 R10 2.60786 -0.00384 0.00000 0.00096 0.00096 2.60882 R11 2.03196 -0.00131 0.00000 -0.00242 -0.00242 2.02954 R12 2.03128 -0.00102 0.00000 -0.00164 -0.00164 2.02965 R13 2.61003 -0.00399 0.00000 -0.00263 -0.00267 2.60737 R14 2.03421 -0.00085 0.00000 -0.00151 -0.00151 2.03269 R15 2.03179 -0.00135 0.00000 -0.00227 -0.00227 2.02952 R16 2.03119 -0.00115 0.00000 -0.00178 -0.00178 2.02941 A1 1.76029 0.00117 0.00000 0.04165 0.04173 1.80202 A2 2.09754 0.00019 0.00000 -0.00428 -0.00405 2.09349 A3 2.08184 -0.00040 0.00000 -0.01013 -0.01158 2.07026 A4 1.78493 -0.00121 0.00000 -0.03440 -0.03427 1.75067 A5 1.56963 -0.00016 0.00000 0.03414 0.03418 1.60381 A6 2.00876 0.00027 0.00000 -0.00486 -0.00470 2.00406 A7 2.12805 0.00053 0.00000 -0.01172 -0.01340 2.11465 A8 2.06072 -0.00052 0.00000 -0.00606 -0.00730 2.05342 A9 2.06049 -0.00056 0.00000 -0.00559 -0.00686 2.05363 A10 1.75605 0.00129 0.00000 0.04608 0.04611 1.80216 A11 2.09816 0.00019 0.00000 -0.00351 -0.00331 2.09485 A12 2.08435 -0.00048 0.00000 -0.01322 -0.01489 2.06946 A13 1.78089 -0.00115 0.00000 -0.03236 -0.03225 1.74864 A14 1.56822 -0.00023 0.00000 0.03443 0.03464 1.60287 A15 2.01016 0.00029 0.00000 -0.00536 -0.00530 2.00486 A16 1.76046 0.00081 0.00000 0.04087 0.04091 1.80137 A17 1.57449 -0.00065 0.00000 0.02701 0.02708 1.60156 A18 1.79038 -0.00131 0.00000 -0.04184 -0.04164 1.74874 A19 2.08499 -0.00049 0.00000 -0.01150 -0.01242 2.07257 A20 2.09552 0.00042 0.00000 -0.00307 -0.00284 2.09268 A21 2.00288 0.00056 0.00000 0.00192 0.00215 2.00503 A22 2.12741 0.00054 0.00000 -0.01043 -0.01203 2.11538 A23 2.06366 -0.00062 0.00000 -0.00813 -0.01017 2.05349 A24 2.06314 -0.00055 0.00000 -0.00680 -0.00889 2.05424 A25 1.76068 0.00096 0.00000 0.03956 0.03952 1.80020 A26 1.56646 -0.00013 0.00000 0.04015 0.04030 1.60676 A27 1.78629 -0.00110 0.00000 -0.03645 -0.03625 1.75004 A28 2.08238 -0.00044 0.00000 -0.01197 -0.01342 2.06896 A29 2.09757 0.00027 0.00000 -0.00344 -0.00333 2.09424 A30 2.00877 0.00026 0.00000 -0.00458 -0.00436 2.00442 D1 1.21913 -0.00218 0.00000 -0.08029 -0.08038 1.13874 D2 -1.64005 0.00017 0.00000 0.01561 0.01534 -1.62471 D3 -3.12302 -0.00278 0.00000 -0.09553 -0.09545 3.06472 D4 0.30099 -0.00042 0.00000 0.00037 0.00027 0.30126 D5 -0.45806 -0.00258 0.00000 -0.14215 -0.14187 -0.59992 D6 2.96595 -0.00022 0.00000 -0.04625 -0.04615 2.91980 D7 0.00570 -0.00004 0.00000 -0.00236 -0.00218 0.00352 D8 -2.08603 0.00034 0.00000 -0.00307 -0.00414 -2.09017 D9 2.17831 0.00021 0.00000 -0.00437 -0.00479 2.17352 D10 -2.16621 -0.00024 0.00000 -0.00102 -0.00039 -2.16660 D11 2.02525 0.00014 0.00000 -0.00173 -0.00235 2.02290 D12 0.00640 0.00001 0.00000 -0.00303 -0.00300 0.00340 D13 2.09753 -0.00036 0.00000 -0.00068 0.00049 2.09802 D14 0.00580 0.00002 0.00000 -0.00139 -0.00147 0.00433 D15 -2.01305 -0.00010 0.00000 -0.00269 -0.00212 -2.01517 D16 -1.22317 0.00226 0.00000 0.08092 0.08102 -1.14214 D17 3.12665 0.00270 0.00000 0.09028 0.09021 -3.06633 D18 0.45051 0.00262 0.00000 0.14511 0.14472 0.59523 D19 1.63605 -0.00009 0.00000 -0.01504 -0.01478 1.62127 D20 -0.29733 0.00035 0.00000 -0.00569 -0.00559 -0.30292 D21 -2.97346 0.00027 0.00000 0.04915 0.04892 -2.92454 D22 0.00598 0.00006 0.00000 -0.00232 -0.00241 0.00356 D23 2.10213 -0.00049 0.00000 -0.00334 -0.00243 2.09970 D24 -2.16588 -0.00022 0.00000 0.00074 0.00124 -2.16464 D25 2.17538 0.00033 0.00000 -0.00041 -0.00098 2.17440 D26 -2.01165 -0.00022 0.00000 -0.00142 -0.00099 -2.01264 D27 0.00352 0.00005 0.00000 0.00266 0.00268 0.00620 D28 -2.08767 0.00046 0.00000 -0.00104 -0.00219 -2.08985 D29 0.00849 -0.00009 0.00000 -0.00205 -0.00220 0.00629 D30 2.02366 0.00018 0.00000 0.00203 0.00146 2.02513 D31 1.21563 -0.00241 0.00000 -0.07507 -0.07522 1.14041 D32 -1.66497 0.00045 0.00000 0.03793 0.03758 -1.62739 D33 -0.46816 -0.00200 0.00000 -0.12803 -0.12780 -0.59596 D34 2.93442 0.00086 0.00000 -0.01503 -0.01500 2.91942 D35 -3.12054 -0.00328 0.00000 -0.09953 -0.09947 3.06317 D36 0.28204 -0.00042 0.00000 0.01347 0.01333 0.29537 D37 -1.22200 0.00247 0.00000 0.07875 0.07887 -1.14313 D38 0.45183 0.00277 0.00000 0.14600 0.14570 0.59753 D39 3.11818 0.00304 0.00000 0.09760 0.09760 -3.06740 D40 1.65868 -0.00040 0.00000 -0.03441 -0.03416 1.62451 D41 -2.95068 -0.00009 0.00000 0.03284 0.03267 -2.91801 D42 -0.28433 0.00017 0.00000 -0.01556 -0.01543 -0.29976 Item Value Threshold Converged? Maximum Force 0.005419 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.144670 0.001800 NO RMS Displacement 0.039461 0.001200 NO Predicted change in Energy=-2.777802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897307 -0.482159 2.558228 2 6 0 -0.008860 -1.439794 2.112482 3 6 0 0.062028 -1.781659 0.777826 4 6 0 -1.847541 -2.673702 0.397247 5 6 0 -2.483860 -2.590535 1.619557 6 6 0 -2.810142 -1.369922 2.173975 7 1 0 -0.986364 -0.281382 3.609430 8 1 0 0.360983 -2.150480 2.830455 9 1 0 -2.407654 -3.435630 2.280645 10 1 0 -3.093933 -0.567956 1.518433 11 1 0 -3.242893 -1.324754 3.155800 12 1 0 -1.116813 0.352846 1.919533 13 1 0 0.709922 -2.577111 0.460553 14 1 0 -0.109395 -1.018224 0.042314 15 1 0 -2.076369 -1.942205 -0.355081 16 1 0 -1.538528 -3.630046 0.018454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380251 0.000000 3 C 2.403925 1.379567 0.000000 4 C 3.221124 2.800947 2.141736 0.000000 5 C 2.800625 2.773591 2.800775 1.380529 0.000000 6 C 2.143528 2.802828 3.219957 2.404829 1.379758 7 H 1.073903 2.130325 3.371637 4.096698 3.396215 8 H 2.107296 1.075799 2.106820 3.327437 3.122988 9 H 3.328842 3.125036 3.330678 2.107474 1.075654 10 H 2.431810 3.260471 3.461454 2.691601 2.115003 11 H 2.562973 3.400105 4.097075 3.372874 2.130346 12 H 1.073940 2.116211 2.692448 3.465734 3.259186 13 H 3.372277 2.130495 1.073859 2.560069 3.397605 14 H 2.690352 2.115048 1.073870 2.426465 3.255448 15 H 3.465443 3.258202 2.425283 1.073987 2.117918 16 H 4.095218 3.394413 2.560266 1.074043 2.130204 6 7 8 9 10 6 C 0.000000 7 H 2.563517 0.000000 8 H 3.331106 2.432215 0.000000 9 H 2.107255 3.706079 3.101492 0.000000 10 H 1.073975 2.982657 4.020227 3.045570 0.000000 11 H 1.073916 2.527119 3.711548 2.432965 1.809946 12 H 2.428999 1.809699 3.046359 4.018610 2.217603 13 H 4.096825 4.250080 2.433148 3.710670 4.430026 14 H 3.458570 3.746508 3.045815 4.016961 3.359931 15 H 2.694820 4.434388 4.016429 3.047478 2.536543 16 H 3.372156 4.941007 3.701973 2.431190 3.747748 11 12 13 14 15 11 H 0.000000 12 H 2.977065 0.000000 13 H 4.945453 3.748364 0.000000 14 H 4.427930 2.533511 1.810064 0.000000 15 H 3.750775 3.370739 2.971832 2.209220 0.000000 16 H 4.249962 4.433439 2.521835 2.977349 1.810417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070890 1.203098 -0.178746 2 6 0 1.387259 0.000021 0.419258 3 6 0 1.071494 -1.200824 -0.181964 4 6 0 -1.070238 -1.203395 -0.178909 5 6 0 -1.386332 -0.000109 0.419463 6 6 0 -1.072635 1.201431 -0.181892 7 1 0 1.261538 2.125075 0.337859 8 1 0 1.550106 -0.001386 1.482658 9 1 0 -1.551385 0.000795 1.482378 10 1 0 -1.109731 1.264122 -1.253394 11 1 0 -1.265572 2.124974 0.331078 12 1 0 1.107860 1.270490 -1.249932 13 1 0 1.263308 -2.124999 0.330171 14 1 0 1.104476 -1.263016 -1.253524 15 1 0 -1.104721 -1.272415 -1.250121 16 1 0 -1.258509 -2.124973 0.339566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518291 3.7594344 2.3894134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0644411025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602686437 A.U. after 12 cycles Convg = 0.8860D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000967593 0.000402051 0.001142717 2 6 -0.000115080 0.000104386 0.000522336 3 6 0.000141064 -0.001279680 -0.001410182 4 6 0.001340534 -0.000909375 -0.000321137 5 6 -0.000218447 -0.000244771 -0.000715406 6 6 -0.000064008 0.000917752 0.001358331 7 1 0.000711314 0.000250374 -0.000082815 8 1 0.000271026 -0.000123439 0.000239690 9 1 0.000067152 -0.000316453 0.000258149 10 1 0.000348085 0.000883665 0.000321848 11 1 -0.000570953 -0.000380329 -0.000361858 12 1 -0.000751616 0.000288365 0.000012230 13 1 0.000633285 0.000533498 0.000266545 14 1 -0.000155328 -0.000174309 -0.000740109 15 1 0.000302542 0.000078741 -0.000355686 16 1 -0.000971978 -0.000030479 -0.000134652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410182 RMS 0.000613734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002043634 RMS 0.000606426 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09048 0.00441 0.00579 0.01270 0.01287 Eigenvalues --- 0.01715 0.02128 0.02160 0.02614 0.02727 Eigenvalues --- 0.03035 0.03178 0.03346 0.03477 0.05238 Eigenvalues --- 0.05268 0.05507 0.05651 0.05834 0.06111 Eigenvalues --- 0.06910 0.06974 0.07635 0.08756 0.11464 Eigenvalues --- 0.12646 0.13132 0.17815 0.27264 0.34914 Eigenvalues --- 0.35105 0.35150 0.35268 0.35344 0.35453 Eigenvalues --- 0.35692 0.35778 0.35895 0.35951 0.36240 Eigenvalues --- 0.38743 0.466341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R13 1 0.60061 -0.59998 -0.17626 0.17208 0.16936 R10 A16 A25 A1 A10 1 -0.16788 -0.10741 0.10515 0.10235 -0.09624 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04944 0.17208 0.00012 -0.09048 2 R2 -0.61601 -0.59998 -0.00008 0.00441 3 R3 0.00311 -0.00105 -0.00007 0.00579 4 R4 0.00415 -0.00170 -0.00033 0.01270 5 R5 -0.04934 -0.17626 -0.00113 0.01287 6 R6 -0.00003 -0.00001 0.00049 0.01715 7 R7 0.61434 0.60061 0.00006 0.02128 8 R8 -0.00371 0.00122 0.00009 0.02160 9 R9 -0.00368 0.00167 0.00162 0.02614 10 R10 -0.04923 -0.16788 -0.00058 0.02727 11 R11 -0.00368 0.00108 -0.00003 0.03035 12 R12 -0.00371 0.00064 -0.00005 0.03178 13 R13 0.04882 0.16936 0.00054 0.03346 14 R14 -0.00003 -0.00036 -0.00025 0.03477 15 R15 0.00361 -0.00162 -0.00031 0.05238 16 R16 0.00365 -0.00128 -0.00023 0.05268 17 A1 0.11735 0.10235 -0.00019 0.05507 18 A2 -0.02571 -0.02851 -0.00013 0.05651 19 A3 -0.03529 -0.03719 -0.00008 0.05834 20 A4 -0.01151 -0.01822 -0.00005 0.06111 21 A5 0.04914 0.04223 0.00123 0.06910 22 A6 -0.01861 0.00137 0.00056 0.06974 23 A7 -0.00075 -0.00146 0.00218 0.07635 24 A8 -0.00822 -0.02297 0.00013 0.08756 25 A9 0.00886 0.02342 -0.00001 0.11464 26 A10 -0.11647 -0.09624 0.00001 0.12646 27 A11 0.02708 0.02952 0.00012 0.13132 28 A12 0.03406 0.03650 0.00262 0.17815 29 A13 0.01011 0.01570 0.00001 0.27264 30 A14 -0.04984 -0.04709 -0.00010 0.34914 31 A15 0.01851 -0.00176 0.00015 0.35105 32 A16 -0.11666 -0.10741 0.00017 0.35150 33 A17 -0.05467 -0.04007 -0.00003 0.35268 34 A18 0.01993 0.01952 0.00024 0.35344 35 A19 0.03607 0.03697 0.00073 0.35453 36 A20 0.02307 0.02911 -0.00002 0.35692 37 A21 0.01784 -0.00147 0.00001 0.35778 38 A22 0.00059 -0.00054 -0.00010 0.35895 39 A23 0.00839 0.01986 -0.00016 0.35951 40 A24 -0.00911 -0.02102 0.00056 0.36240 41 A25 0.11642 0.10515 0.00071 0.38743 42 A26 0.05019 0.04852 0.00350 0.46634 43 A27 -0.01056 -0.02694 0.000001000.00000 44 A28 -0.03466 -0.03983 0.000001000.00000 45 A29 -0.02672 -0.02639 0.000001000.00000 46 A30 -0.01870 0.00167 0.000001000.00000 47 D1 0.05932 0.04844 0.000001000.00000 48 D2 0.05778 0.04654 0.000001000.00000 49 D3 0.11541 0.08435 0.000001000.00000 50 D4 0.11387 0.08246 0.000001000.00000 51 D5 -0.05692 -0.05007 0.000001000.00000 52 D6 -0.05845 -0.05196 0.000001000.00000 53 D7 0.00029 -0.00025 0.000001000.00000 54 D8 0.00133 0.00864 0.000001000.00000 55 D9 0.01086 -0.00024 0.000001000.00000 56 D10 -0.01155 -0.00056 0.000001000.00000 57 D11 -0.01050 0.00833 0.000001000.00000 58 D12 -0.00098 -0.00055 0.000001000.00000 59 D13 -0.00176 -0.00889 0.000001000.00000 60 D14 -0.00072 0.00000 0.000001000.00000 61 D15 0.00881 -0.00888 0.000001000.00000 62 D16 0.05995 0.05646 0.000001000.00000 63 D17 0.11666 0.09086 0.000001000.00000 64 D18 -0.05682 -0.04426 0.000001000.00000 65 D19 0.05792 0.04870 0.000001000.00000 66 D20 0.11463 0.08309 0.000001000.00000 67 D21 -0.05884 -0.05203 0.000001000.00000 68 D22 0.00076 -0.00240 0.000001000.00000 69 D23 0.00249 0.00608 0.000001000.00000 70 D24 0.01143 -0.00166 0.000001000.00000 71 D25 -0.00960 -0.00013 0.000001000.00000 72 D26 -0.00787 0.00835 0.000001000.00000 73 D27 0.00107 0.00060 0.000001000.00000 74 D28 -0.00014 -0.01013 0.000001000.00000 75 D29 0.00160 -0.00165 0.000001000.00000 76 D30 0.01053 -0.00940 0.000001000.00000 77 D31 -0.06027 -0.05178 0.000001000.00000 78 D32 -0.05798 -0.04238 0.000001000.00000 79 D33 0.06221 0.04757 0.000001000.00000 80 D34 0.06449 0.05697 0.000001000.00000 81 D35 -0.10640 -0.08916 0.000001000.00000 82 D36 -0.10411 -0.07976 0.000001000.00000 83 D37 -0.05972 -0.05401 0.000001000.00000 84 D38 0.05723 0.05259 0.000001000.00000 85 D39 -0.11590 -0.08207 0.000001000.00000 86 D40 -0.05841 -0.05500 0.000001000.00000 87 D41 0.05855 0.05160 0.000001000.00000 88 D42 -0.11458 -0.08306 0.000001000.00000 RFO step: Lambda0=1.619590902D-07 Lambda=-4.02955945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01968466 RMS(Int)= 0.00030167 Iteration 2 RMS(Cart)= 0.00028481 RMS(Int)= 0.00010577 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60830 0.00153 0.00000 0.00334 0.00333 2.61162 R2 4.05068 -0.00028 0.00000 -0.03643 -0.03643 4.01425 R3 2.02938 -0.00009 0.00000 0.00031 0.00031 2.02969 R4 2.02945 0.00037 0.00000 0.00098 0.00098 2.03043 R5 2.60700 0.00204 0.00000 0.00637 0.00638 2.61338 R6 2.03296 0.00033 0.00000 0.00149 0.00149 2.03446 R7 4.04729 0.00006 0.00000 -0.03258 -0.03258 4.01472 R8 2.02930 -0.00009 0.00000 0.00044 0.00044 2.02974 R9 2.02932 0.00041 0.00000 0.00111 0.00111 2.03043 R10 2.60882 0.00115 0.00000 0.00415 0.00414 2.61296 R11 2.02954 0.00024 0.00000 0.00098 0.00098 2.03052 R12 2.02965 -0.00021 0.00000 0.00020 0.00020 2.02985 R13 2.60737 0.00184 0.00000 0.00531 0.00532 2.61269 R14 2.03269 0.00041 0.00000 0.00167 0.00167 2.03436 R15 2.02952 0.00037 0.00000 0.00085 0.00085 2.03037 R16 2.02941 -0.00012 0.00000 0.00027 0.00027 2.02968 A1 1.80202 -0.00021 0.00000 0.00640 0.00623 1.80825 A2 2.09349 -0.00043 0.00000 -0.00848 -0.00865 2.08484 A3 2.07026 0.00053 0.00000 0.00566 0.00566 2.07591 A4 1.75067 0.00093 0.00000 0.02503 0.02514 1.77581 A5 1.60381 -0.00069 0.00000 -0.02004 -0.01994 1.58387 A6 2.00406 -0.00011 0.00000 -0.00324 -0.00311 2.00094 A7 2.11465 0.00175 0.00000 0.01121 0.01113 2.12578 A8 2.05342 -0.00083 0.00000 -0.00385 -0.00384 2.04958 A9 2.05363 -0.00084 0.00000 -0.00451 -0.00450 2.04913 A10 1.80216 -0.00030 0.00000 0.00668 0.00653 1.80870 A11 2.09485 -0.00040 0.00000 -0.01118 -0.01142 2.08343 A12 2.06946 0.00047 0.00000 0.00542 0.00542 2.07488 A13 1.74864 0.00098 0.00000 0.02835 0.02850 1.77714 A14 1.60287 -0.00049 0.00000 -0.01645 -0.01638 1.58649 A15 2.00486 -0.00016 0.00000 -0.00373 -0.00365 2.00121 A16 1.80137 -0.00012 0.00000 0.00916 0.00897 1.81034 A17 1.60156 -0.00054 0.00000 -0.01728 -0.01718 1.58439 A18 1.74874 0.00102 0.00000 0.02784 0.02793 1.77667 A19 2.07257 0.00035 0.00000 0.00114 0.00113 2.07370 A20 2.09268 -0.00040 0.00000 -0.00765 -0.00794 2.08474 A21 2.00503 -0.00012 0.00000 -0.00372 -0.00364 2.00139 A22 2.11538 0.00178 0.00000 0.00818 0.00809 2.12347 A23 2.05349 -0.00083 0.00000 -0.00263 -0.00260 2.05090 A24 2.05424 -0.00089 0.00000 -0.00439 -0.00435 2.04989 A25 1.80020 -0.00009 0.00000 0.01112 0.01096 1.81116 A26 1.60676 -0.00078 0.00000 -0.02660 -0.02651 1.58025 A27 1.75004 0.00083 0.00000 0.02524 0.02536 1.77540 A28 2.06896 0.00057 0.00000 0.00750 0.00755 2.07651 A29 2.09424 -0.00042 0.00000 -0.00912 -0.00938 2.08486 A30 2.00442 -0.00012 0.00000 -0.00385 -0.00366 2.00076 D1 1.13874 -0.00059 0.00000 -0.01965 -0.01965 1.11909 D2 -1.62471 -0.00064 0.00000 -0.02697 -0.02693 -1.65165 D3 3.06472 0.00022 0.00000 0.01204 0.01194 3.07666 D4 0.30126 0.00017 0.00000 0.00473 0.00466 0.30593 D5 -0.59992 0.00018 0.00000 -0.00155 -0.00154 -0.60147 D6 2.91980 0.00012 0.00000 -0.00887 -0.00882 2.91098 D7 0.00352 -0.00002 0.00000 -0.00182 -0.00186 0.00166 D8 -2.09017 -0.00037 0.00000 -0.00387 -0.00385 -2.09402 D9 2.17352 -0.00018 0.00000 0.00267 0.00291 2.17643 D10 -2.16660 0.00015 0.00000 -0.00522 -0.00545 -2.17205 D11 2.02290 -0.00020 0.00000 -0.00727 -0.00744 2.01546 D12 0.00340 -0.00001 0.00000 -0.00073 -0.00068 0.00272 D13 2.09802 0.00029 0.00000 -0.00064 -0.00071 2.09731 D14 0.00433 -0.00006 0.00000 -0.00269 -0.00270 0.00164 D15 -2.01517 0.00014 0.00000 0.00385 0.00406 -2.01110 D16 -1.14214 0.00051 0.00000 0.02162 0.02163 -1.12052 D17 -3.06633 -0.00031 0.00000 -0.01317 -0.01304 -3.07937 D18 0.59523 -0.00009 0.00000 0.00786 0.00785 0.60308 D19 1.62127 0.00056 0.00000 0.02908 0.02904 1.65031 D20 -0.30292 -0.00026 0.00000 -0.00572 -0.00563 -0.30854 D21 -2.92454 -0.00004 0.00000 0.01531 0.01527 -2.90928 D22 0.00356 0.00003 0.00000 -0.00296 -0.00293 0.00064 D23 2.09970 0.00021 0.00000 -0.00520 -0.00525 2.09446 D24 -2.16464 0.00010 0.00000 -0.00936 -0.00958 -2.17422 D25 2.17440 -0.00012 0.00000 -0.00110 -0.00085 2.17355 D26 -2.01264 0.00006 0.00000 -0.00334 -0.00318 -2.01582 D27 0.00620 -0.00005 0.00000 -0.00749 -0.00751 -0.00131 D28 -2.08985 -0.00027 0.00000 -0.00499 -0.00491 -2.09476 D29 0.00629 -0.00009 0.00000 -0.00723 -0.00723 -0.00094 D30 2.02513 -0.00020 0.00000 -0.01138 -0.01156 2.01356 D31 1.14041 -0.00067 0.00000 -0.02354 -0.02352 1.11689 D32 -1.62739 -0.00063 0.00000 -0.02598 -0.02593 -1.65332 D33 -0.59596 -0.00007 0.00000 -0.00885 -0.00883 -0.60479 D34 2.91942 -0.00003 0.00000 -0.01129 -0.01124 2.90818 D35 3.06317 0.00033 0.00000 0.01392 0.01381 3.07698 D36 0.29537 0.00037 0.00000 0.01148 0.01140 0.30677 D37 -1.14313 0.00053 0.00000 0.02462 0.02463 -1.11851 D38 0.59753 -0.00026 0.00000 0.00214 0.00215 0.59967 D39 -3.06740 -0.00024 0.00000 -0.01036 -0.01024 -3.07765 D40 1.62451 0.00050 0.00000 0.02742 0.02739 1.65191 D41 -2.91801 -0.00029 0.00000 0.00495 0.00491 -2.91310 D42 -0.29976 -0.00027 0.00000 -0.00755 -0.00748 -0.30723 Item Value Threshold Converged? Maximum Force 0.002044 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.066992 0.001800 NO RMS Displacement 0.019633 0.001200 NO Predicted change in Energy=-2.050077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907872 -0.483802 2.561490 2 6 0 -0.010448 -1.431635 2.107402 3 6 0 0.057378 -1.790975 0.773686 4 6 0 -1.837190 -2.675155 0.396421 5 6 0 -2.488324 -2.587350 1.613068 6 6 0 -2.802190 -1.366922 2.181890 7 1 0 -0.970062 -0.276674 3.613558 8 1 0 0.384060 -2.126807 2.828612 9 1 0 -2.438001 -3.441251 2.266712 10 1 0 -3.067495 -0.546653 1.540670 11 1 0 -3.255085 -1.338825 3.155390 12 1 0 -1.152264 0.347377 1.925981 13 1 0 0.729132 -2.573014 0.472289 14 1 0 -0.123949 -1.042311 0.024634 15 1 0 -2.047012 -1.938931 -0.357576 16 1 0 -1.557406 -3.639783 0.015622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382011 0.000000 3 C 2.415917 1.382941 0.000000 4 C 3.217637 2.794779 2.124498 0.000000 5 C 2.796829 2.778473 2.796314 1.382721 0.000000 6 C 2.124250 2.793485 3.215585 2.414663 1.382575 7 H 1.074065 2.126806 3.378405 4.105435 3.412668 8 H 2.107109 1.076589 2.107659 3.339190 3.152814 9 H 3.342857 3.155463 3.343569 2.108523 1.076536 10 H 2.389560 3.232633 3.449845 2.711730 2.122529 11 H 2.567721 3.410947 4.104797 3.377590 2.127320 12 H 1.074457 2.121684 2.713589 3.456064 3.239691 13 H 3.377773 2.126809 1.074094 2.569475 3.413738 14 H 2.713320 2.121881 1.074456 2.395746 3.240453 15 H 3.454850 3.237446 2.393763 1.074505 2.121000 16 H 4.106526 3.412410 2.569100 1.074148 2.127453 6 7 8 9 10 6 C 0.000000 7 H 2.568075 0.000000 8 H 3.338841 2.423382 0.000000 9 H 2.107764 3.739437 3.163466 0.000000 10 H 1.074426 2.961246 4.008605 3.049934 0.000000 11 H 1.074060 2.561135 3.737790 2.424369 1.808327 12 H 2.393024 1.808467 3.049035 4.015335 2.148456 13 H 4.104586 4.245940 2.422897 3.742262 4.434180 14 H 3.454286 3.765964 3.049015 4.017046 3.347910 15 H 2.710419 4.437660 4.012131 3.049053 2.565767 16 H 3.377588 4.959901 3.737820 2.425339 3.764784 11 12 13 14 15 11 H 0.000000 12 H 2.962529 0.000000 13 H 4.959459 3.765840 0.000000 14 H 4.437743 2.569783 1.808644 0.000000 15 H 3.763043 3.352970 2.966095 2.155964 0.000000 16 H 4.246723 4.439714 2.564137 2.966773 1.808837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068130 1.203482 -0.175943 2 6 0 1.388179 -0.005714 0.411738 3 6 0 1.056941 -1.212409 -0.177069 4 6 0 -1.067536 -1.203200 -0.176713 5 6 0 -1.390269 0.006027 0.411104 6 6 0 -1.056104 1.211436 -0.177825 7 1 0 1.289750 2.117683 0.342455 8 1 0 1.578915 -0.007143 1.471295 9 1 0 -1.584514 0.008014 1.469969 10 1 0 -1.065031 1.287288 -1.249533 11 1 0 -1.271357 2.128754 0.337732 12 1 0 1.083415 1.280995 -1.247491 13 1 0 1.273120 -2.128224 0.340838 14 1 0 1.073295 -1.288768 -1.248683 15 1 0 -1.082645 -1.278418 -1.248476 16 1 0 -1.290997 -2.117923 0.340143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329583 3.7863499 2.3880793 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0834325689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602671721 A.U. after 11 cycles Convg = 0.8530D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001224882 0.000064573 -0.000305162 2 6 0.000819714 0.000574950 -0.000433304 3 6 0.000450176 0.000783475 0.001076921 4 6 -0.000987663 0.000059948 0.000381353 5 6 -0.000773869 0.000576881 -0.000366054 6 6 -0.000752504 -0.001015132 -0.000652474 7 1 -0.000429839 -0.000085739 -0.000012587 8 1 -0.000209836 0.000028091 -0.000118197 9 1 0.000147988 0.000163515 -0.000092821 10 1 -0.001061689 -0.001004916 -0.000183194 11 1 0.000322759 0.000270357 0.000153411 12 1 0.001180915 0.000099755 0.000327253 13 1 -0.000438657 -0.000249804 -0.000285419 14 1 0.000926467 0.000223782 0.000478561 15 1 -0.000846832 -0.000709051 0.000084335 16 1 0.000427988 0.000219318 -0.000052621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224882 RMS 0.000579203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002225009 RMS 0.000527106 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 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09047 0.00389 0.00581 0.01105 0.01291 Eigenvalues --- 0.01716 0.02128 0.02159 0.02709 0.03033 Eigenvalues --- 0.03175 0.03213 0.03450 0.03664 0.05253 Eigenvalues --- 0.05468 0.05509 0.05828 0.06108 0.06362 Eigenvalues --- 0.06951 0.07465 0.08635 0.08925 0.11459 Eigenvalues --- 0.12695 0.13178 0.17767 0.27259 0.34914 Eigenvalues --- 0.35106 0.35152 0.35270 0.35356 0.35502 Eigenvalues --- 0.35689 0.35779 0.35900 0.35955 0.36254 Eigenvalues --- 0.38751 0.470451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R13 1 0.60828 -0.59355 -0.17668 0.17161 0.16871 R10 A16 A25 A1 A10 1 -0.16825 -0.10872 0.10296 0.10072 -0.09719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04918 0.17161 -0.00024 -0.09047 2 R2 -0.61696 -0.59355 -0.00001 0.00389 3 R3 0.00311 -0.00112 0.00007 0.00581 4 R4 0.00415 -0.00181 0.00027 0.01105 5 R5 -0.04911 -0.17668 0.00017 0.01291 6 R6 -0.00003 -0.00015 -0.00005 0.01716 7 R7 0.61517 0.60828 -0.00002 0.02128 8 R8 -0.00371 0.00113 -0.00002 0.02159 9 R9 -0.00368 0.00155 -0.00006 0.02709 10 R10 -0.04898 -0.16825 0.00000 0.03033 11 R11 -0.00368 0.00093 -0.00019 0.03175 12 R12 -0.00371 0.00054 -0.00054 0.03213 13 R13 0.04861 0.16871 0.00026 0.03450 14 R14 -0.00003 -0.00049 -0.00093 0.03664 15 R15 0.00361 -0.00171 -0.00001 0.05253 16 R16 0.00365 -0.00136 -0.00027 0.05468 17 A1 0.11736 0.10072 -0.00013 0.05509 18 A2 -0.02784 -0.02906 0.00003 0.05828 19 A3 -0.03452 -0.03696 0.00002 0.06108 20 A4 -0.01044 -0.01993 -0.00143 0.06362 21 A5 0.04798 0.04375 0.00008 0.06951 22 A6 -0.01940 0.00093 0.00102 0.07465 23 A7 -0.00071 -0.00225 -0.00244 0.08635 24 A8 -0.00780 -0.02252 -0.00296 0.08925 25 A9 0.00840 0.02363 -0.00043 0.11459 26 A10 -0.11649 -0.09719 -0.00006 0.12695 27 A11 0.02955 0.03280 -0.00025 0.13178 28 A12 0.03385 0.03581 -0.00069 0.17767 29 A13 0.00889 0.01091 -0.00010 0.27259 30 A14 -0.04875 -0.04398 0.00001 0.34914 31 A15 0.01964 -0.00026 -0.00009 0.35106 32 A16 -0.11679 -0.10872 -0.00013 0.35152 33 A17 -0.05383 -0.03695 0.00012 0.35270 34 A18 0.01892 0.01497 -0.00028 0.35356 35 A19 0.03585 0.03662 -0.00066 0.35502 36 A20 0.02566 0.03237 0.00003 0.35689 37 A21 0.01909 -0.00005 -0.00010 0.35779 38 A22 0.00060 -0.00091 -0.00025 0.35900 39 A23 0.00791 0.01983 -0.00025 0.35955 40 A24 -0.00863 -0.02049 -0.00034 0.36254 41 A25 0.11648 0.10296 -0.00018 0.38751 42 A26 0.04890 0.05071 -0.00187 0.47045 43 A27 -0.00957 -0.02871 0.000001000.00000 44 A28 -0.03366 -0.03958 0.000001000.00000 45 A29 -0.02895 -0.02687 0.000001000.00000 46 A30 -0.01940 0.00122 0.000001000.00000 47 D1 0.05804 0.05027 0.000001000.00000 48 D2 0.05666 0.04894 0.000001000.00000 49 D3 0.11445 0.08244 0.000001000.00000 50 D4 0.11307 0.08111 0.000001000.00000 51 D5 -0.05759 -0.04961 0.000001000.00000 52 D6 -0.05897 -0.05095 0.000001000.00000 53 D7 0.00014 -0.00009 0.000001000.00000 54 D8 0.00326 0.01073 0.000001000.00000 55 D9 0.01278 0.00073 0.000001000.00000 56 D10 -0.01355 -0.00130 0.000001000.00000 57 D11 -0.01043 0.00952 0.000001000.00000 58 D12 -0.00091 -0.00048 0.000001000.00000 59 D13 -0.00378 -0.01034 0.000001000.00000 60 D14 -0.00066 0.00048 0.000001000.00000 61 D15 0.00886 -0.00953 0.000001000.00000 62 D16 0.05880 0.05186 0.000001000.00000 63 D17 0.11554 0.09083 0.000001000.00000 64 D18 -0.05735 -0.04647 0.000001000.00000 65 D19 0.05691 0.04388 0.000001000.00000 66 D20 0.11365 0.08286 0.000001000.00000 67 D21 -0.05923 -0.05445 0.000001000.00000 68 D22 0.00083 -0.00195 0.000001000.00000 69 D23 0.00428 0.00847 0.000001000.00000 70 D24 0.01326 0.00135 0.000001000.00000 71 D25 -0.01143 -0.00159 0.000001000.00000 72 D26 -0.00798 0.00882 0.000001000.00000 73 D27 0.00100 0.00170 0.000001000.00000 74 D28 -0.00185 -0.01111 0.000001000.00000 75 D29 0.00159 -0.00070 0.000001000.00000 76 D30 0.01058 -0.00782 0.000001000.00000 77 D31 -0.05882 -0.04666 0.000001000.00000 78 D32 -0.05667 -0.03773 0.000001000.00000 79 D33 0.06261 0.04966 0.000001000.00000 80 D34 0.06476 0.05859 0.000001000.00000 81 D35 -0.10542 -0.08913 0.000001000.00000 82 D36 -0.10327 -0.08019 0.000001000.00000 83 D37 -0.05855 -0.05657 0.000001000.00000 84 D38 0.05797 0.05209 0.000001000.00000 85 D39 -0.11497 -0.08048 0.000001000.00000 86 D40 -0.05735 -0.05734 0.000001000.00000 87 D41 0.05917 0.05132 0.000001000.00000 88 D42 -0.11377 -0.08124 0.000001000.00000 RFO step: Lambda0=6.292728276D-07 Lambda=-2.74670253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01045588 RMS(Int)= 0.00006699 Iteration 2 RMS(Cart)= 0.00006629 RMS(Int)= 0.00002349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61162 -0.00062 0.00000 -0.00034 -0.00034 2.61128 R2 4.01425 0.00223 0.00000 0.02970 0.02970 4.04395 R3 2.02969 0.00000 0.00000 -0.00021 -0.00021 2.02948 R4 2.03043 -0.00038 0.00000 -0.00045 -0.00045 2.02998 R5 2.61338 -0.00095 0.00000 -0.00188 -0.00189 2.61149 R6 2.03446 -0.00017 0.00000 -0.00046 -0.00046 2.03400 R7 4.01472 0.00165 0.00000 0.02906 0.02906 4.04378 R8 2.02974 -0.00001 0.00000 -0.00022 -0.00022 2.02953 R9 2.03043 -0.00033 0.00000 -0.00043 -0.00043 2.03000 R10 2.61296 -0.00064 0.00000 -0.00208 -0.00208 2.61089 R11 2.03052 -0.00038 0.00000 -0.00041 -0.00041 2.03011 R12 2.02985 -0.00007 0.00000 -0.00034 -0.00034 2.02950 R13 2.61269 -0.00104 0.00000 -0.00185 -0.00184 2.61085 R14 2.03436 -0.00018 0.00000 -0.00037 -0.00037 2.03399 R15 2.03037 -0.00040 0.00000 -0.00036 -0.00036 2.03001 R16 2.02968 0.00001 0.00000 -0.00019 -0.00019 2.02949 A1 1.80825 -0.00003 0.00000 -0.00234 -0.00236 1.80589 A2 2.08484 0.00028 0.00000 0.00311 0.00307 2.08791 A3 2.07591 -0.00043 0.00000 -0.00203 -0.00203 2.07388 A4 1.77581 -0.00059 0.00000 -0.01074 -0.01072 1.76508 A5 1.58387 0.00104 0.00000 0.01119 0.01120 1.59507 A6 2.00094 -0.00006 0.00000 0.00005 0.00009 2.00103 A7 2.12578 -0.00063 0.00000 -0.00324 -0.00324 2.12254 A8 2.04958 0.00025 0.00000 0.00106 0.00106 2.05064 A9 2.04913 0.00029 0.00000 0.00139 0.00139 2.05052 A10 1.80870 0.00001 0.00000 -0.00262 -0.00265 1.80605 A11 2.08343 0.00030 0.00000 0.00395 0.00390 2.08734 A12 2.07488 -0.00033 0.00000 -0.00087 -0.00087 2.07401 A13 1.77714 -0.00066 0.00000 -0.01164 -0.01161 1.76552 A14 1.58649 0.00090 0.00000 0.00906 0.00907 1.59556 A15 2.00121 -0.00010 0.00000 -0.00028 -0.00026 2.00095 A16 1.81034 -0.00005 0.00000 -0.00654 -0.00656 1.80378 A17 1.58439 0.00104 0.00000 0.01386 0.01388 1.59827 A18 1.77667 -0.00069 0.00000 -0.01161 -0.01160 1.76507 A19 2.07370 -0.00037 0.00000 -0.00014 -0.00013 2.07357 A20 2.08474 0.00034 0.00000 0.00299 0.00292 2.08766 A21 2.00139 -0.00013 0.00000 -0.00026 -0.00021 2.00118 A22 2.12347 -0.00046 0.00000 0.00058 0.00056 2.12403 A23 2.05090 0.00012 0.00000 -0.00101 -0.00101 2.04989 A24 2.04989 0.00028 0.00000 -0.00009 -0.00008 2.04981 A25 1.81116 -0.00023 0.00000 -0.00724 -0.00727 1.80389 A26 1.58025 0.00125 0.00000 0.01695 0.01698 1.59723 A27 1.77540 -0.00052 0.00000 -0.01019 -0.01019 1.76521 A28 2.07651 -0.00055 0.00000 -0.00243 -0.00241 2.07410 A29 2.08486 0.00036 0.00000 0.00270 0.00263 2.08749 A30 2.00076 -0.00006 0.00000 0.00041 0.00046 2.00122 D1 1.11909 0.00044 0.00000 0.00898 0.00898 1.12807 D2 -1.65165 0.00064 0.00000 0.01104 0.01104 -1.64061 D3 3.07666 -0.00018 0.00000 -0.00456 -0.00458 3.07208 D4 0.30593 0.00002 0.00000 -0.00251 -0.00252 0.30341 D5 -0.60147 -0.00064 0.00000 -0.00226 -0.00226 -0.60373 D6 2.91098 -0.00044 0.00000 -0.00020 -0.00020 2.91079 D7 0.00166 -0.00005 0.00000 -0.00204 -0.00206 -0.00040 D8 -2.09402 0.00020 0.00000 -0.00329 -0.00329 -2.09731 D9 2.17643 0.00002 0.00000 -0.00658 -0.00653 2.16990 D10 -2.17205 -0.00009 0.00000 0.00019 0.00013 -2.17192 D11 2.01546 0.00016 0.00000 -0.00107 -0.00110 2.01436 D12 0.00272 -0.00001 0.00000 -0.00436 -0.00434 -0.00162 D13 2.09731 -0.00021 0.00000 -0.00130 -0.00132 2.09599 D14 0.00164 0.00004 0.00000 -0.00255 -0.00255 -0.00092 D15 -2.01110 -0.00013 0.00000 -0.00584 -0.00579 -2.01689 D16 -1.12052 -0.00039 0.00000 -0.00718 -0.00718 -1.12770 D17 -3.07937 0.00028 0.00000 0.00726 0.00728 -3.07210 D18 0.60308 0.00057 0.00000 0.00173 0.00174 0.60482 D19 1.65031 -0.00060 0.00000 -0.00931 -0.00931 1.64100 D20 -0.30854 0.00007 0.00000 0.00513 0.00515 -0.30340 D21 -2.90928 0.00037 0.00000 -0.00039 -0.00039 -2.90967 D22 0.00064 0.00004 0.00000 -0.00117 -0.00114 -0.00051 D23 2.09446 -0.00005 0.00000 0.00168 0.00168 2.09613 D24 -2.17422 -0.00001 0.00000 0.00338 0.00333 -2.17089 D25 2.17355 0.00009 0.00000 -0.00298 -0.00292 2.17063 D26 -2.01582 0.00000 0.00000 -0.00014 -0.00010 -2.01592 D27 -0.00131 0.00004 0.00000 0.00157 0.00155 0.00024 D28 -2.09476 0.00013 0.00000 -0.00246 -0.00244 -2.09720 D29 -0.00094 0.00004 0.00000 0.00038 0.00038 -0.00056 D30 2.01356 0.00007 0.00000 0.00209 0.00204 2.01560 D31 1.11689 0.00060 0.00000 0.01424 0.01425 1.13114 D32 -1.65332 0.00072 0.00000 0.01586 0.01587 -1.63745 D33 -0.60479 -0.00049 0.00000 0.00170 0.00170 -0.60309 D34 2.90818 -0.00037 0.00000 0.00331 0.00332 2.91150 D35 3.07698 -0.00012 0.00000 -0.00344 -0.00345 3.07353 D36 0.30677 0.00000 0.00000 -0.00182 -0.00183 0.30494 D37 -1.11851 -0.00044 0.00000 -0.01223 -0.01224 -1.13074 D38 0.59967 0.00072 0.00000 0.00282 0.00282 0.60249 D39 -3.07765 0.00019 0.00000 0.00432 0.00433 -3.07331 D40 1.65191 -0.00060 0.00000 -0.01403 -0.01404 1.63786 D41 -2.91310 0.00057 0.00000 0.00102 0.00101 -2.91208 D42 -0.30723 0.00004 0.00000 0.00252 0.00253 -0.30471 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.044011 0.001800 NO RMS Displacement 0.010461 0.001200 NO Predicted change in Energy=-1.376701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900882 -0.480837 2.560688 2 6 0 -0.006996 -1.433548 2.110401 3 6 0 0.063788 -1.787263 0.776369 4 6 0 -1.845356 -2.674854 0.393722 5 6 0 -2.487979 -2.587601 1.613682 6 6 0 -2.810141 -1.368795 2.178964 7 1 0 -0.973870 -0.276354 3.612466 8 1 0 0.377191 -2.134474 2.831249 9 1 0 -2.422389 -3.437443 2.270929 10 1 0 -3.090784 -0.556640 1.534275 11 1 0 -3.252582 -1.337980 3.157068 12 1 0 -1.132565 0.353471 1.924918 13 1 0 0.724905 -2.576757 0.471321 14 1 0 -0.107515 -1.033208 0.030701 15 1 0 -2.066967 -1.943726 -0.361553 16 1 0 -1.554584 -3.636705 0.014648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381829 0.000000 3 C 2.412702 1.381942 0.000000 4 C 3.225133 2.804887 2.139875 0.000000 5 C 2.802526 2.780980 2.802347 1.381622 0.000000 6 C 2.139966 2.804731 3.225191 2.413232 1.381601 7 H 1.073954 2.128414 3.376837 4.107627 3.410209 8 H 2.107413 1.076345 2.107441 3.342643 3.145949 9 H 3.337734 3.142529 3.337346 2.106755 1.076341 10 H 2.419699 3.257398 3.469896 2.709019 2.120019 11 H 2.573103 3.411521 4.107054 3.376922 2.127960 12 H 1.074221 2.120082 2.707982 3.467475 3.253293 13 H 3.376614 2.128189 1.073979 2.573302 3.409946 14 H 2.708390 2.120266 1.074228 2.418031 3.254009 15 H 3.469769 3.257963 2.420633 1.074290 2.119759 16 H 4.107207 3.411907 2.572894 1.073966 2.128087 6 7 8 9 10 6 C 0.000000 7 H 2.572983 0.000000 8 H 3.342278 2.426577 0.000000 9 H 2.106684 3.726985 3.138365 0.000000 10 H 1.074235 2.979725 4.024743 3.047694 0.000000 11 H 1.073961 2.554792 3.730390 2.425327 1.808350 12 H 2.417643 1.808226 3.048060 4.019254 2.194430 13 H 4.107526 4.247880 2.426063 3.726235 4.446373 14 H 3.468693 3.761972 3.048081 4.019653 3.374573 15 H 2.708704 4.446101 4.025454 3.047536 2.562493 16 H 3.376997 4.957165 3.731179 2.425612 3.762443 11 12 13 14 15 11 H 0.000000 12 H 2.978871 0.000000 13 H 4.956633 3.761565 0.000000 14 H 4.445053 2.561574 1.808207 0.000000 15 H 3.762088 3.373154 2.981435 2.195987 0.000000 16 H 4.247604 4.443955 2.555017 2.978668 1.808381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069629 1.206233 -0.178908 2 6 0 1.391548 0.000017 0.413425 3 6 0 1.069389 -1.206469 -0.178497 4 6 0 -1.070486 -1.206523 -0.178219 5 6 0 -1.389431 0.000020 0.414580 6 6 0 -1.070337 1.206710 -0.177787 7 1 0 1.277447 2.124052 0.338583 8 1 0 1.572614 0.000139 1.474431 9 1 0 -1.565750 -0.000110 1.476380 10 1 0 -1.099273 1.281722 -1.249009 11 1 0 -1.277344 2.123765 0.341395 12 1 0 1.095157 1.280256 -1.250272 13 1 0 1.277292 -2.123828 0.339825 14 1 0 1.095852 -1.281317 -1.249787 15 1 0 -1.100135 -1.280771 -1.249530 16 1 0 -1.277724 -2.123839 0.340420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344652 3.7564387 2.3791328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7912863216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602799576 A.U. after 12 cycles Convg = 0.3130D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337722 -0.000062842 0.000008802 2 6 -0.000426209 0.000135272 -0.000298028 3 6 0.000185259 0.000059876 0.000229649 4 6 -0.000134513 -0.000022176 0.000120662 5 6 0.000001530 0.000110908 0.000006774 6 6 -0.000081650 -0.000280064 -0.000072196 7 1 -0.000045291 -0.000045820 0.000017570 8 1 -0.000106232 -0.000051350 -0.000011427 9 1 0.000054007 -0.000002841 0.000030818 10 1 0.000153395 0.000096095 -0.000006844 11 1 0.000089551 0.000035870 0.000041318 12 1 -0.000107552 -0.000033412 -0.000065848 13 1 -0.000067073 -0.000051457 -0.000024106 14 1 -0.000160951 -0.000012240 -0.000027381 15 1 0.000218912 0.000104680 0.000017833 16 1 0.000089096 0.000019501 0.000032405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426209 RMS 0.000130674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301440 RMS 0.000081596 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09028 0.00353 0.00694 0.01290 0.01499 Eigenvalues --- 0.01707 0.02131 0.02168 0.02709 0.03034 Eigenvalues --- 0.03125 0.03191 0.03440 0.03575 0.05256 Eigenvalues --- 0.05498 0.05514 0.05830 0.06109 0.06532 Eigenvalues --- 0.06955 0.07809 0.08732 0.09535 0.11619 Eigenvalues --- 0.12683 0.13169 0.17834 0.27268 0.34914 Eigenvalues --- 0.35106 0.35154 0.35271 0.35365 0.35510 Eigenvalues --- 0.35691 0.35786 0.35908 0.35966 0.36258 Eigenvalues --- 0.38800 0.473121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.60143 -0.59933 -0.17788 0.17075 -0.16836 R13 A16 A25 A1 A10 1 0.16833 -0.10701 0.10467 0.10058 -0.09790 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04931 0.17075 -0.00008 -0.09028 2 R2 -0.61659 -0.59933 -0.00003 0.00353 3 R3 0.00311 -0.00110 0.00011 0.00694 4 R4 0.00415 -0.00173 0.00006 0.01290 5 R5 -0.04920 -0.17788 0.00014 0.01499 6 R6 -0.00003 -0.00014 -0.00005 0.01707 7 R7 0.61502 0.60143 -0.00006 0.02131 8 R8 -0.00371 0.00110 0.00006 0.02168 9 R9 -0.00368 0.00165 0.00001 0.02709 10 R10 -0.04903 -0.16836 0.00008 0.03034 11 R11 -0.00368 0.00083 -0.00007 0.03125 12 R12 -0.00371 0.00052 -0.00002 0.03191 13 R13 0.04865 0.16833 0.00009 0.03440 14 R14 -0.00003 -0.00045 -0.00011 0.03575 15 R15 0.00361 -0.00170 0.00002 0.05256 16 R16 0.00365 -0.00136 -0.00008 0.05498 17 A1 0.11738 0.10058 0.00006 0.05514 18 A2 -0.02709 -0.02825 0.00000 0.05830 19 A3 -0.03511 -0.03780 -0.00002 0.06109 20 A4 -0.01068 -0.02070 0.00013 0.06532 21 A5 0.04827 0.04435 0.00002 0.06955 22 A6 -0.01915 0.00146 -0.00022 0.07809 23 A7 -0.00055 -0.00113 -0.00007 0.08732 24 A8 -0.00800 -0.02339 -0.00036 0.09535 25 A9 0.00845 0.02300 0.00026 0.11619 26 A10 -0.11652 -0.09790 -0.00001 0.12683 27 A11 0.02857 0.03283 0.00000 0.13169 28 A12 0.03425 0.03566 0.00020 0.17834 29 A13 0.00924 0.01057 0.00003 0.27268 30 A14 -0.04892 -0.04397 0.00000 0.34914 31 A15 0.01924 -0.00036 0.00001 0.35106 32 A16 -0.11671 -0.10701 0.00001 0.35154 33 A17 -0.05402 -0.04011 -0.00001 0.35271 34 A18 0.01916 0.01470 0.00006 0.35365 35 A19 0.03642 0.03758 -0.00001 0.35510 36 A20 0.02459 0.03156 0.00001 0.35691 37 A21 0.01868 -0.00007 0.00006 0.35786 38 A22 0.00042 -0.00222 0.00005 0.35908 39 A23 0.00817 0.02017 0.00007 0.35966 40 A24 -0.00871 -0.02010 0.00000 0.36258 41 A25 0.11638 0.10467 -0.00017 0.38800 42 A26 0.04931 0.04912 -0.00038 0.47312 43 A27 -0.00974 -0.02976 0.000001000.00000 44 A28 -0.03459 -0.04064 0.000001000.00000 45 A29 -0.02794 -0.02569 0.000001000.00000 46 A30 -0.01925 0.00170 0.000001000.00000 47 D1 0.05837 0.05029 0.000001000.00000 48 D2 0.05693 0.05016 0.000001000.00000 49 D3 0.11476 0.08180 0.000001000.00000 50 D4 0.11332 0.08167 0.000001000.00000 51 D5 -0.05735 -0.04986 0.000001000.00000 52 D6 -0.05879 -0.04999 0.000001000.00000 53 D7 0.00011 0.00097 0.000001000.00000 54 D8 0.00223 0.01142 0.000001000.00000 55 D9 0.01182 0.00201 0.000001000.00000 56 D10 -0.01270 0.00047 0.000001000.00000 57 D11 -0.01057 0.01092 0.000001000.00000 58 D12 -0.00099 0.00151 0.000001000.00000 59 D13 -0.00283 -0.00871 0.000001000.00000 60 D14 -0.00070 0.00174 0.000001000.00000 61 D15 0.00888 -0.00767 0.000001000.00000 62 D16 0.05908 0.05184 0.000001000.00000 63 D17 0.11589 0.09183 0.000001000.00000 64 D18 -0.05724 -0.04701 0.000001000.00000 65 D19 0.05718 0.04253 0.000001000.00000 66 D20 0.11399 0.08251 0.000001000.00000 67 D21 -0.05914 -0.05632 0.000001000.00000 68 D22 0.00094 -0.00133 0.000001000.00000 69 D23 0.00341 0.00803 0.000001000.00000 70 D24 0.01248 0.00051 0.000001000.00000 71 D25 -0.01055 -0.00004 0.000001000.00000 72 D26 -0.00808 0.00932 0.000001000.00000 73 D27 0.00099 0.00181 0.000001000.00000 74 D28 -0.00094 -0.00925 0.000001000.00000 75 D29 0.00153 0.00011 0.000001000.00000 76 D30 0.01060 -0.00740 0.000001000.00000 77 D31 -0.05926 -0.05018 0.000001000.00000 78 D32 -0.05710 -0.03963 0.000001000.00000 79 D33 0.06249 0.04887 0.000001000.00000 80 D34 0.06465 0.05942 0.000001000.00000 81 D35 -0.10569 -0.09203 0.000001000.00000 82 D36 -0.10353 -0.08148 0.000001000.00000 83 D37 -0.05900 -0.05472 0.000001000.00000 84 D38 0.05763 0.05270 0.000001000.00000 85 D39 -0.11531 -0.07896 0.000001000.00000 86 D40 -0.05772 -0.05708 0.000001000.00000 87 D41 0.05891 0.05033 0.000001000.00000 88 D42 -0.11404 -0.08132 0.000001000.00000 RFO step: Lambda0=6.457125713D-08 Lambda=-8.92816835D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00297097 RMS(Int)= 0.00000772 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 -0.00030 0.00000 -0.00123 -0.00123 2.61005 R2 4.04395 -0.00015 0.00000 0.00087 0.00087 4.04482 R3 2.02948 0.00001 0.00000 -0.00006 -0.00006 2.02942 R4 2.02998 0.00004 0.00000 0.00013 0.00013 2.03012 R5 2.61149 -0.00027 0.00000 -0.00159 -0.00159 2.60990 R6 2.03400 -0.00001 0.00000 0.00009 0.00009 2.03409 R7 4.04378 -0.00026 0.00000 0.00117 0.00117 4.04495 R8 2.02953 0.00000 0.00000 -0.00009 -0.00009 2.02944 R9 2.03000 0.00004 0.00000 0.00010 0.00010 2.03009 R10 2.61089 -0.00010 0.00000 0.00000 0.00000 2.61089 R11 2.03011 0.00001 0.00000 -0.00013 -0.00013 2.02999 R12 2.02950 0.00000 0.00000 -0.00010 -0.00010 2.02940 R13 2.61085 -0.00018 0.00000 0.00026 0.00026 2.61110 R14 2.03399 0.00002 0.00000 0.00000 0.00000 2.03399 R15 2.03001 0.00004 0.00000 -0.00005 -0.00005 2.02996 R16 2.02949 0.00000 0.00000 -0.00004 -0.00004 2.02945 A1 1.80589 -0.00006 0.00000 -0.00441 -0.00441 1.80148 A2 2.08791 0.00005 0.00000 0.00007 0.00006 2.08797 A3 2.07388 0.00000 0.00000 0.00055 0.00055 2.07444 A4 1.76508 -0.00004 0.00000 -0.00140 -0.00141 1.76367 A5 1.59507 -0.00002 0.00000 0.00354 0.00354 1.59861 A6 2.00103 0.00002 0.00000 0.00077 0.00077 2.00180 A7 2.12254 0.00016 0.00000 0.00371 0.00371 2.12624 A8 2.05064 -0.00008 0.00000 -0.00170 -0.00170 2.04894 A9 2.05052 -0.00007 0.00000 -0.00158 -0.00158 2.04895 A10 1.80605 -0.00005 0.00000 -0.00432 -0.00432 1.80173 A11 2.08734 0.00007 0.00000 0.00037 0.00036 2.08769 A12 2.07401 0.00000 0.00000 0.00109 0.00109 2.07510 A13 1.76552 -0.00006 0.00000 -0.00166 -0.00167 1.76386 A14 1.59556 -0.00004 0.00000 0.00207 0.00207 1.59763 A15 2.00095 0.00001 0.00000 0.00074 0.00074 2.00169 A16 1.80378 0.00003 0.00000 0.00251 0.00251 1.80629 A17 1.59827 -0.00018 0.00000 -0.00541 -0.00541 1.59286 A18 1.76507 -0.00004 0.00000 -0.00192 -0.00192 1.76314 A19 2.07357 0.00009 0.00000 0.00091 0.00091 2.07448 A20 2.08766 -0.00001 0.00000 0.00131 0.00131 2.08897 A21 2.00118 0.00002 0.00000 0.00005 0.00003 2.00122 A22 2.12403 0.00000 0.00000 -0.00229 -0.00229 2.12174 A23 2.04989 -0.00001 0.00000 0.00089 0.00089 2.05078 A24 2.04981 0.00000 0.00000 0.00109 0.00109 2.05089 A25 1.80389 0.00001 0.00000 0.00266 0.00266 1.80656 A26 1.59723 -0.00014 0.00000 -0.00437 -0.00437 1.59286 A27 1.76521 -0.00003 0.00000 -0.00160 -0.00160 1.76361 A28 2.07410 0.00006 0.00000 0.00049 0.00049 2.07459 A29 2.08749 0.00000 0.00000 0.00088 0.00088 2.08836 A30 2.00122 0.00002 0.00000 0.00015 0.00014 2.00136 D1 1.12807 0.00005 0.00000 0.00625 0.00625 1.13432 D2 -1.64061 0.00003 0.00000 0.00533 0.00533 -1.63527 D3 3.07208 -0.00002 0.00000 0.00142 0.00143 3.07351 D4 0.30341 -0.00004 0.00000 0.00051 0.00051 0.30392 D5 -0.60373 0.00011 0.00000 0.00448 0.00449 -0.59924 D6 2.91079 0.00010 0.00000 0.00357 0.00357 2.91435 D7 -0.00040 0.00004 0.00000 -0.00052 -0.00051 -0.00092 D8 -2.09731 0.00002 0.00000 -0.00021 -0.00020 -2.09751 D9 2.16990 0.00003 0.00000 0.00084 0.00084 2.17074 D10 -2.17192 0.00003 0.00000 0.00178 0.00178 -2.17014 D11 2.01436 0.00001 0.00000 0.00209 0.00209 2.01645 D12 -0.00162 0.00002 0.00000 0.00314 0.00314 0.00152 D13 2.09599 0.00002 0.00000 0.00035 0.00035 2.09635 D14 -0.00092 0.00000 0.00000 0.00066 0.00066 -0.00025 D15 -2.01689 0.00001 0.00000 0.00171 0.00171 -2.01518 D16 -1.12770 -0.00005 0.00000 -0.00507 -0.00507 -1.13277 D17 -3.07210 0.00004 0.00000 -0.00013 -0.00013 -3.07223 D18 0.60482 -0.00013 0.00000 -0.00483 -0.00483 0.59999 D19 1.64100 -0.00003 0.00000 -0.00418 -0.00418 1.63682 D20 -0.30340 0.00005 0.00000 0.00076 0.00076 -0.30264 D21 -2.90967 -0.00012 0.00000 -0.00394 -0.00394 -2.91361 D22 -0.00051 -0.00005 0.00000 -0.00190 -0.00191 -0.00241 D23 2.09613 0.00000 0.00000 -0.00210 -0.00211 2.09403 D24 -2.17089 -0.00003 0.00000 -0.00354 -0.00354 -2.17443 D25 2.17063 -0.00002 0.00000 -0.00395 -0.00394 2.16668 D26 -2.01592 0.00002 0.00000 -0.00414 -0.00414 -2.02006 D27 0.00024 -0.00001 0.00000 -0.00558 -0.00558 -0.00534 D28 -2.09720 -0.00003 0.00000 -0.00291 -0.00292 -2.10012 D29 -0.00056 0.00002 0.00000 -0.00311 -0.00311 -0.00368 D30 2.01560 -0.00001 0.00000 -0.00455 -0.00455 2.01105 D31 1.13114 -0.00005 0.00000 -0.00215 -0.00215 1.12899 D32 -1.63745 -0.00001 0.00000 -0.00146 -0.00146 -1.63891 D33 -0.60309 0.00011 0.00000 0.00249 0.00249 -0.60061 D34 2.91150 0.00015 0.00000 0.00318 0.00318 2.91468 D35 3.07353 -0.00009 0.00000 -0.00215 -0.00215 3.07138 D36 0.30494 -0.00005 0.00000 -0.00146 -0.00146 0.30348 D37 -1.13074 0.00007 0.00000 0.00330 0.00330 -1.12745 D38 0.60249 -0.00007 0.00000 -0.00015 -0.00015 0.60235 D39 -3.07331 0.00010 0.00000 0.00300 0.00300 -3.07031 D40 1.63786 0.00003 0.00000 0.00257 0.00257 1.64043 D41 -2.91208 -0.00011 0.00000 -0.00088 -0.00088 -2.91296 D42 -0.30471 0.00006 0.00000 0.00227 0.00227 -0.30243 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.015413 0.001800 NO RMS Displacement 0.002973 0.001200 NO Predicted change in Energy=-4.430542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901100 -0.478357 2.559446 2 6 0 -0.010757 -1.432950 2.108125 3 6 0 0.064524 -1.786231 0.775096 4 6 0 -1.845246 -2.675158 0.395229 5 6 0 -2.488750 -2.590089 1.614879 6 6 0 -2.809314 -1.370673 2.180086 7 1 0 -0.974144 -0.275649 3.611533 8 1 0 0.369034 -2.136209 2.829102 9 1 0 -2.424197 -3.440663 2.271282 10 1 0 -3.087973 -0.557641 1.535689 11 1 0 -3.249962 -1.338127 3.158920 12 1 0 -1.131874 0.356824 1.924372 13 1 0 0.724135 -2.577773 0.472263 14 1 0 -0.105161 -1.033054 0.028100 15 1 0 -2.063434 -1.941409 -0.358403 16 1 0 -1.552508 -3.635553 0.014128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381177 0.000000 3 C 2.413891 1.381101 0.000000 4 C 3.225087 2.800437 2.140494 0.000000 5 C 2.805753 2.778977 2.805465 1.381623 0.000000 6 C 2.140426 2.800175 3.225776 2.411809 1.381736 7 H 1.073924 2.127838 3.377286 4.106224 3.411347 8 H 2.105809 1.076393 2.105742 3.334253 3.138037 9 H 3.343370 3.143601 3.342073 2.107311 1.076340 10 H 2.415943 3.250094 3.467878 2.707194 2.120421 11 H 2.572105 3.406701 4.107217 3.376221 2.128594 12 H 1.074291 2.119896 2.710145 3.469884 3.259017 13 H 3.377169 2.127611 1.073934 2.572379 3.410037 14 H 2.710889 2.120220 1.074278 2.420575 3.259406 15 H 3.464879 3.248965 2.416011 1.074222 2.120265 16 H 4.107416 3.407827 2.571743 1.073915 2.128837 6 7 8 9 10 6 C 0.000000 7 H 2.572152 0.000000 8 H 3.333041 2.424461 0.000000 9 H 2.107484 3.730447 3.132875 0.000000 10 H 1.074207 2.976058 4.014436 3.048526 0.000000 11 H 1.073939 2.552070 3.720598 2.427024 1.808391 12 H 2.421454 1.808704 3.047372 4.026332 2.194002 13 H 4.105972 4.247227 2.423997 3.727337 4.443420 14 H 3.472387 3.764278 3.047528 4.025715 3.375798 15 H 2.706659 4.440912 4.014354 3.048468 2.559703 16 H 3.376480 4.956287 3.723498 2.427461 3.761163 11 12 13 14 15 11 H 0.000000 12 H 2.980480 0.000000 13 H 4.954623 3.763675 0.000000 14 H 4.448019 2.565492 1.808638 0.000000 15 H 3.760766 3.370570 2.977500 2.193018 0.000000 16 H 4.248439 4.445789 2.551841 2.977921 1.808300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070430 1.207314 -0.178407 2 6 0 1.387204 0.000887 0.414753 3 6 0 1.071757 -1.206575 -0.176827 4 6 0 -1.068734 -1.206222 -0.179973 5 6 0 -1.391772 -0.000933 0.413161 6 6 0 -1.069995 1.205587 -0.178417 7 1 0 1.275541 2.124520 0.341186 8 1 0 1.560389 0.001663 1.477123 9 1 0 -1.572482 -0.001798 1.474223 10 1 0 -1.093746 1.280516 -1.249744 11 1 0 -1.276528 2.123273 0.339793 12 1 0 1.100256 1.282010 -1.249683 13 1 0 1.276887 -2.122706 0.344671 14 1 0 1.102143 -1.283481 -1.247917 15 1 0 -1.090867 -1.279185 -1.251486 16 1 0 -1.274938 -2.125164 0.336087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344558 3.7585530 2.3800532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8260743272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602798569 A.U. after 11 cycles Convg = 0.5867D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121022 -0.000094925 -0.000110334 2 6 0.000565904 0.000001449 0.000319595 3 6 -0.000120038 -0.000020506 -0.000016231 4 6 -0.000033288 -0.000086255 -0.000067404 5 6 0.000229679 0.000410013 -0.000214815 6 6 -0.000030945 0.000010011 0.000102684 7 1 -0.000006640 -0.000013421 -0.000003492 8 1 -0.000013875 -0.000030035 0.000014400 9 1 0.000009800 0.000026731 -0.000003567 10 1 -0.000042154 -0.000041658 -0.000056325 11 1 -0.000042229 -0.000031507 -0.000011972 12 1 -0.000137413 -0.000049585 -0.000012443 13 1 -0.000004056 0.000006150 -0.000003891 14 1 -0.000109629 -0.000033405 0.000004667 15 1 -0.000096522 -0.000002482 0.000017161 16 1 -0.000047573 -0.000050576 0.000041967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565904 RMS 0.000131332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000224322 RMS 0.000079393 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09039 0.00059 0.01137 0.01322 0.01470 Eigenvalues --- 0.01710 0.02152 0.02486 0.02709 0.03094 Eigenvalues --- 0.03130 0.03423 0.03557 0.04383 0.05253 Eigenvalues --- 0.05473 0.05514 0.05834 0.06143 0.06633 Eigenvalues --- 0.06960 0.07912 0.08734 0.09659 0.12566 Eigenvalues --- 0.12683 0.13179 0.17787 0.27273 0.34914 Eigenvalues --- 0.35107 0.35155 0.35271 0.35366 0.35510 Eigenvalues --- 0.35691 0.35797 0.35911 0.35971 0.36257 Eigenvalues --- 0.38983 0.474191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.60463 -0.59512 -0.17849 0.16997 -0.16845 R13 A16 A25 A10 A1 1 0.16834 -0.10594 0.10594 -0.10116 0.09700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04925 0.16997 0.00005 -0.09039 2 R2 -0.61650 -0.59512 -0.00002 0.00059 3 R3 0.00311 -0.00117 -0.00007 0.01137 4 R4 0.00416 -0.00169 0.00003 0.01322 5 R5 -0.04915 -0.17849 0.00008 0.01470 6 R6 -0.00002 -0.00008 0.00003 0.01710 7 R7 0.61509 0.60463 0.00001 0.02152 8 R8 -0.00371 0.00101 -0.00011 0.02486 9 R9 -0.00368 0.00165 0.00001 0.02709 10 R10 -0.04908 -0.16845 -0.00002 0.03094 11 R11 -0.00368 0.00076 -0.00002 0.03130 12 R12 -0.00371 0.00043 -0.00005 0.03423 13 R13 0.04873 0.16834 0.00006 0.03557 14 R14 -0.00002 -0.00049 -0.00040 0.04383 15 R15 0.00362 -0.00172 -0.00003 0.05253 16 R16 0.00365 -0.00142 0.00004 0.05473 17 A1 0.11730 0.09700 -0.00001 0.05514 18 A2 -0.02672 -0.02805 0.00003 0.05834 19 A3 -0.03510 -0.03700 -0.00008 0.06143 20 A4 -0.01063 -0.02265 0.00013 0.06633 21 A5 0.04827 0.04721 -0.00002 0.06960 22 A6 -0.01906 0.00234 0.00008 0.07912 23 A7 -0.00046 0.00111 -0.00001 0.08734 24 A8 -0.00808 -0.02445 -0.00008 0.09659 25 A9 0.00845 0.02202 0.00049 0.12566 26 A10 -0.11649 -0.10116 -0.00010 0.12683 27 A11 0.02809 0.03253 0.00004 0.13179 28 A12 0.03413 0.03671 -0.00007 0.17787 29 A13 0.00928 0.00861 0.00002 0.27273 30 A14 -0.04887 -0.04221 -0.00001 0.34914 31 A15 0.01907 0.00026 -0.00001 0.35107 32 A16 -0.11681 -0.10594 -0.00002 0.35155 33 A17 -0.05385 -0.04287 0.00001 0.35271 34 A18 0.01928 0.01263 0.00001 0.35366 35 A19 0.03593 0.03748 -0.00001 0.35510 36 A20 0.02452 0.03291 0.00000 0.35691 37 A21 0.01845 -0.00016 -0.00005 0.35797 38 A22 0.00034 -0.00367 0.00002 0.35911 39 A23 0.00817 0.02075 0.00002 0.35971 40 A24 -0.00862 -0.01934 0.00000 0.36257 41 A25 0.11646 0.10594 0.00023 0.38983 42 A26 0.04919 0.04686 -0.00006 0.47419 43 A27 -0.00981 -0.03166 0.000001000.00000 44 A28 -0.03428 -0.04027 0.000001000.00000 45 A29 -0.02790 -0.02460 0.000001000.00000 46 A30 -0.01907 0.00201 0.000001000.00000 47 D1 0.05851 0.05595 0.000001000.00000 48 D2 0.05704 0.05550 0.000001000.00000 49 D3 0.11485 0.08250 0.000001000.00000 50 D4 0.11338 0.08206 0.000001000.00000 51 D5 -0.05734 -0.04590 0.000001000.00000 52 D6 -0.05880 -0.04634 0.000001000.00000 53 D7 0.00000 -0.00012 0.000001000.00000 54 D8 0.00221 0.01075 0.000001000.00000 55 D9 0.01177 0.00178 0.000001000.00000 56 D10 -0.01265 0.00176 0.000001000.00000 57 D11 -0.01044 0.01263 0.000001000.00000 58 D12 -0.00088 0.00366 0.000001000.00000 59 D13 -0.00285 -0.00868 0.000001000.00000 60 D14 -0.00064 0.00219 0.000001000.00000 61 D15 0.00892 -0.00678 0.000001000.00000 62 D16 0.05917 0.04750 0.000001000.00000 63 D17 0.11595 0.09229 0.000001000.00000 64 D18 -0.05732 -0.05106 0.000001000.00000 65 D19 0.05729 0.03855 0.000001000.00000 66 D20 0.11407 0.08334 0.000001000.00000 67 D21 -0.05920 -0.06001 0.000001000.00000 68 D22 0.00094 -0.00280 0.000001000.00000 69 D23 0.00351 0.00635 0.000001000.00000 70 D24 0.01251 -0.00204 0.000001000.00000 71 D25 -0.01048 -0.00353 0.000001000.00000 72 D26 -0.00791 0.00562 0.000001000.00000 73 D27 0.00109 -0.00276 0.000001000.00000 74 D28 -0.00097 -0.01189 0.000001000.00000 75 D29 0.00159 -0.00274 0.000001000.00000 76 D30 0.01059 -0.01112 0.000001000.00000 77 D31 -0.05911 -0.05019 0.000001000.00000 78 D32 -0.05700 -0.03951 0.000001000.00000 79 D33 0.06269 0.05156 0.000001000.00000 80 D34 0.06480 0.06225 0.000001000.00000 81 D35 -0.10570 -0.09338 0.000001000.00000 82 D36 -0.10359 -0.08270 0.000001000.00000 83 D37 -0.05893 -0.05330 0.000001000.00000 84 D38 0.05769 0.05228 0.000001000.00000 85 D39 -0.11540 -0.07668 0.000001000.00000 86 D40 -0.05761 -0.05580 0.000001000.00000 87 D41 0.05901 0.04978 0.000001000.00000 88 D42 -0.11408 -0.07918 0.000001000.00000 RFO step: Lambda0=2.311633283D-08 Lambda=-9.08893365D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518782 RMS(Int)= 0.00001275 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61005 0.00011 0.00000 0.00017 0.00017 2.61022 R2 4.04482 -0.00005 0.00000 0.00212 0.00212 4.04694 R3 2.02942 -0.00001 0.00000 -0.00006 -0.00006 2.02936 R4 2.03012 0.00000 0.00000 -0.00007 -0.00007 2.03004 R5 2.60990 0.00012 0.00000 0.00058 0.00058 2.61048 R6 2.03409 0.00002 0.00000 -0.00005 -0.00005 2.03404 R7 4.04495 0.00003 0.00000 0.00131 0.00131 4.04625 R8 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R9 2.03009 -0.00001 0.00000 -0.00024 -0.00024 2.02985 R10 2.61089 -0.00016 0.00000 -0.00112 -0.00112 2.60977 R11 2.02999 0.00001 0.00000 0.00018 0.00018 2.03017 R12 2.02940 0.00002 0.00000 -0.00011 -0.00011 2.02929 R13 2.61110 -0.00013 0.00000 -0.00111 -0.00111 2.60999 R14 2.03399 -0.00002 0.00000 0.00012 0.00012 2.03410 R15 2.02996 0.00001 0.00000 0.00008 0.00008 2.03004 R16 2.02945 0.00001 0.00000 -0.00002 -0.00002 2.02943 A1 1.80148 0.00015 0.00000 0.00238 0.00237 1.80385 A2 2.08797 -0.00009 0.00000 0.00101 0.00101 2.08898 A3 2.07444 0.00010 0.00000 0.00049 0.00049 2.07493 A4 1.76367 0.00001 0.00000 -0.00247 -0.00247 1.76120 A5 1.59861 -0.00021 0.00000 -0.00377 -0.00376 1.59485 A6 2.00180 0.00002 0.00000 0.00031 0.00030 2.00210 A7 2.12624 -0.00022 0.00000 -0.00261 -0.00261 2.12363 A8 2.04894 0.00009 0.00000 0.00090 0.00090 2.04984 A9 2.04895 0.00009 0.00000 0.00090 0.00090 2.04984 A10 1.80173 0.00012 0.00000 0.00327 0.00326 1.80499 A11 2.08769 -0.00008 0.00000 -0.00049 -0.00049 2.08720 A12 2.07510 0.00007 0.00000 0.00189 0.00190 2.07700 A13 1.76386 0.00003 0.00000 -0.00055 -0.00054 1.76331 A14 1.59763 -0.00018 0.00000 -0.00633 -0.00634 1.59130 A15 2.00169 0.00002 0.00000 0.00029 0.00028 2.00197 A16 1.80629 -0.00008 0.00000 -0.00397 -0.00397 1.80232 A17 1.59286 0.00012 0.00000 0.00356 0.00356 1.59641 A18 1.76314 0.00003 0.00000 -0.00086 -0.00085 1.76229 A19 2.07448 -0.00010 0.00000 -0.00092 -0.00092 2.07357 A20 2.08897 0.00005 0.00000 0.00095 0.00094 2.08991 A21 2.00122 0.00002 0.00000 0.00076 0.00076 2.00198 A22 2.12174 0.00015 0.00000 0.00328 0.00327 2.12502 A23 2.05078 -0.00005 0.00000 -0.00135 -0.00134 2.04943 A24 2.05089 -0.00007 0.00000 -0.00137 -0.00137 2.04953 A25 1.80656 -0.00008 0.00000 -0.00335 -0.00336 1.80319 A26 1.59286 0.00011 0.00000 0.00174 0.00174 1.59460 A27 1.76361 0.00002 0.00000 0.00065 0.00065 1.76426 A28 2.07459 -0.00009 0.00000 0.00076 0.00076 2.07535 A29 2.08836 0.00006 0.00000 -0.00059 -0.00059 2.08777 A30 2.00136 0.00001 0.00000 0.00050 0.00050 2.00186 D1 1.13432 -0.00015 0.00000 0.00030 0.00030 1.13462 D2 -1.63527 -0.00005 0.00000 0.00254 0.00254 -1.63273 D3 3.07351 -0.00008 0.00000 -0.00063 -0.00063 3.07288 D4 0.30392 0.00002 0.00000 0.00161 0.00161 0.30553 D5 -0.59924 -0.00002 0.00000 0.00320 0.00320 -0.59604 D6 2.91435 0.00008 0.00000 0.00543 0.00543 2.91979 D7 -0.00092 -0.00011 0.00000 -0.00807 -0.00808 -0.00899 D8 -2.09751 -0.00003 0.00000 -0.00882 -0.00882 -2.10633 D9 2.17074 -0.00007 0.00000 -0.00980 -0.00980 2.16094 D10 -2.17014 -0.00007 0.00000 -0.00910 -0.00910 -2.17924 D11 2.01645 0.00000 0.00000 -0.00984 -0.00984 2.00661 D12 0.00152 -0.00003 0.00000 -0.01082 -0.01082 -0.00930 D13 2.09635 -0.00005 0.00000 -0.00825 -0.00825 2.08809 D14 -0.00025 0.00003 0.00000 -0.00899 -0.00899 -0.00924 D15 -2.01518 0.00000 0.00000 -0.00997 -0.00997 -2.02516 D16 -1.13277 0.00016 0.00000 0.00647 0.00648 -1.12629 D17 -3.07223 0.00008 0.00000 0.00509 0.00510 -3.06713 D18 0.59999 0.00004 0.00000 0.00152 0.00152 0.60151 D19 1.63682 0.00006 0.00000 0.00423 0.00424 1.64106 D20 -0.30264 -0.00002 0.00000 0.00286 0.00286 -0.29978 D21 -2.91361 -0.00006 0.00000 -0.00072 -0.00072 -2.91433 D22 -0.00241 0.00011 0.00000 -0.00637 -0.00636 -0.00878 D23 2.09403 0.00003 0.00000 -0.00694 -0.00695 2.08708 D24 -2.17443 0.00008 0.00000 -0.00546 -0.00546 -2.17989 D25 2.16668 0.00008 0.00000 -0.00584 -0.00584 2.16085 D26 -2.02006 0.00000 0.00000 -0.00641 -0.00642 -2.02648 D27 -0.00534 0.00005 0.00000 -0.00493 -0.00493 -0.01027 D28 -2.10012 0.00007 0.00000 -0.00707 -0.00706 -2.10717 D29 -0.00368 -0.00001 0.00000 -0.00764 -0.00764 -0.01132 D30 2.01105 0.00004 0.00000 -0.00616 -0.00615 2.00490 D31 1.12899 0.00008 0.00000 0.00788 0.00787 1.13687 D32 -1.63891 0.00002 0.00000 0.00651 0.00651 -1.63240 D33 -0.60061 0.00002 0.00000 0.00632 0.00632 -0.59429 D34 2.91468 -0.00004 0.00000 0.00495 0.00495 2.91963 D35 3.07138 0.00008 0.00000 0.00446 0.00446 3.07584 D36 0.30348 0.00002 0.00000 0.00310 0.00310 0.30657 D37 -1.12745 -0.00008 0.00000 -0.00096 -0.00096 -1.12841 D38 0.60235 -0.00003 0.00000 -0.00064 -0.00064 0.60170 D39 -3.07031 -0.00008 0.00000 0.00088 0.00088 -3.06943 D40 1.64043 -0.00002 0.00000 0.00041 0.00041 1.64084 D41 -2.91296 0.00003 0.00000 0.00073 0.00073 -2.91223 D42 -0.30243 -0.00002 0.00000 0.00225 0.00225 -0.30018 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.013489 0.001800 NO RMS Displacement 0.005189 0.001200 NO Predicted change in Energy=-4.538835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900813 -0.477760 2.557002 2 6 0 -0.008367 -1.432878 2.110694 3 6 0 0.066182 -1.789614 0.778225 4 6 0 -1.846430 -2.671397 0.392155 5 6 0 -2.486257 -2.587679 1.613161 6 6 0 -2.810442 -1.371599 2.182041 7 1 0 -0.976381 -0.270225 3.607935 8 1 0 0.370818 -2.134044 2.833984 9 1 0 -2.417473 -3.438970 2.268304 10 1 0 -3.094261 -0.557604 1.541049 11 1 0 -3.247457 -1.343980 3.162644 12 1 0 -1.134990 0.352830 1.917234 13 1 0 0.723196 -2.584307 0.478004 14 1 0 -0.103444 -1.039775 0.028044 15 1 0 -2.065323 -1.934741 -0.358566 16 1 0 -1.555282 -3.630970 0.007941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381269 0.000000 3 C 2.412486 1.381409 0.000000 4 C 3.223787 2.804600 2.141186 0.000000 5 C 2.802896 2.778676 2.801601 1.381030 0.000000 6 C 2.141547 2.803652 3.228064 2.412983 1.381149 7 H 1.073891 2.128508 3.376794 4.106563 3.410197 8 H 2.106429 1.076366 2.106556 3.341776 3.139916 9 H 3.339516 3.138954 3.333054 2.105990 1.076401 10 H 2.418626 3.257812 3.476801 2.710196 2.120395 11 H 2.573689 3.406788 4.106610 3.376466 2.127701 12 H 1.074253 2.120250 2.707438 3.460919 3.250381 13 H 3.375971 2.127592 1.073935 2.572534 3.404289 14 H 2.710588 2.121556 1.074152 2.415112 3.253675 15 H 3.461130 3.252719 2.420056 1.074318 2.119250 16 H 4.107162 3.412642 2.571590 1.073856 2.128826 6 7 8 9 10 6 C 0.000000 7 H 2.570987 0.000000 8 H 3.335680 2.426472 0.000000 9 H 2.106155 3.729919 3.130078 0.000000 10 H 1.074250 2.973218 4.020400 3.047821 0.000000 11 H 1.073930 2.551278 3.718082 2.424397 1.808708 12 H 2.418866 1.808819 3.048349 4.018178 2.192977 13 H 4.106214 4.247353 2.424365 3.714757 4.450906 14 H 3.475291 3.764285 3.048876 4.016171 3.386245 15 H 2.706847 4.437290 4.020806 3.047485 2.561983 16 H 3.377410 4.958799 3.733252 2.426825 3.763569 11 12 13 14 15 11 H 0.000000 12 H 2.982067 0.000000 13 H 4.950938 3.761783 0.000000 14 H 4.450064 2.563683 1.808695 0.000000 15 H 3.761032 3.358239 2.982888 2.190754 0.000000 16 H 4.248050 4.437647 2.551064 2.970275 1.808773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065266 1.209464 -0.182958 2 6 0 1.390280 0.006743 0.413473 3 6 0 1.075600 -1.202985 -0.174596 4 6 0 -1.065562 -1.209704 -0.182243 5 6 0 -1.388363 -0.006742 0.414351 6 6 0 -1.076253 1.203241 -0.173952 7 1 0 1.267999 2.130147 0.331324 8 1 0 1.566843 0.011210 1.475249 9 1 0 -1.563154 -0.011241 1.476456 10 1 0 -1.106558 1.283179 -1.244795 11 1 0 -1.283176 2.117392 0.350297 12 1 0 1.086394 1.279647 -1.254708 13 1 0 1.282072 -2.117143 0.349829 14 1 0 1.101696 -1.283973 -1.245373 15 1 0 -1.089034 -1.278727 -1.254084 16 1 0 -1.268889 -2.130592 0.331362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346477 3.7580548 2.3799726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8298170220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602797115 A.U. after 11 cycles Convg = 0.2953D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209600 -0.000057549 0.000123674 2 6 -0.000132180 0.000143567 -0.000141225 3 6 -0.000147618 -0.000348615 -0.000142823 4 6 0.000111858 0.000228435 -0.000085617 5 6 -0.000230059 -0.000438481 0.000106906 6 6 0.000158539 0.000257863 0.000031613 7 1 0.000083806 0.000032708 0.000008794 8 1 0.000071466 0.000056304 -0.000004731 9 1 -0.000035174 -0.000013620 -0.000008988 10 1 0.000022378 -0.000024086 -0.000012688 11 1 -0.000043188 0.000008087 -0.000029324 12 1 0.000115153 0.000020386 0.000026980 13 1 0.000095753 0.000100134 -0.000074168 14 1 0.000158973 0.000176554 0.000155146 15 1 0.000006010 -0.000083223 -0.000045987 16 1 -0.000026115 -0.000058464 0.000092439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438481 RMS 0.000134544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000229632 RMS 0.000066270 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09037 0.00128 0.01165 0.01383 0.01573 Eigenvalues --- 0.01725 0.02160 0.02489 0.02710 0.03097 Eigenvalues --- 0.03168 0.03493 0.03707 0.04457 0.05253 Eigenvalues --- 0.05479 0.05523 0.05834 0.06148 0.06609 Eigenvalues --- 0.06963 0.07883 0.08733 0.09622 0.12685 Eigenvalues --- 0.12814 0.13170 0.17815 0.27273 0.34914 Eigenvalues --- 0.35107 0.35155 0.35272 0.35371 0.35510 Eigenvalues --- 0.35691 0.35797 0.35913 0.35972 0.36259 Eigenvalues --- 0.39017 0.474781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R13 1 0.60291 -0.59679 -0.17855 0.16993 0.16859 R10 A25 A16 A10 A1 1 -0.16822 0.10664 -0.10540 -0.10074 0.09736 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04929 0.16993 0.00003 -0.09037 2 R2 -0.61656 -0.59679 0.00009 0.00128 3 R3 0.00311 -0.00116 0.00004 0.01165 4 R4 0.00415 -0.00166 -0.00002 0.01383 5 R5 -0.04923 -0.17855 -0.00011 0.01573 6 R6 -0.00003 -0.00006 0.00004 0.01725 7 R7 0.61503 0.60291 -0.00004 0.02160 8 R8 -0.00371 0.00104 0.00002 0.02489 9 R9 -0.00368 0.00166 0.00003 0.02710 10 R10 -0.04901 -0.16822 -0.00002 0.03097 11 R11 -0.00368 0.00075 0.00005 0.03168 12 R12 -0.00371 0.00043 0.00010 0.03493 13 R13 0.04868 0.16859 -0.00024 0.03707 14 R14 -0.00003 -0.00045 -0.00019 0.04457 15 R15 0.00362 -0.00176 0.00002 0.05253 16 R16 0.00365 -0.00139 -0.00007 0.05479 17 A1 0.11739 0.09736 -0.00008 0.05523 18 A2 -0.02674 -0.02796 0.00000 0.05834 19 A3 -0.03466 -0.03693 0.00004 0.06148 20 A4 -0.01067 -0.02279 0.00002 0.06609 21 A5 0.04809 0.04759 -0.00003 0.06963 22 A6 -0.01885 0.00235 0.00010 0.07883 23 A7 -0.00001 0.00200 0.00004 0.08733 24 A8 -0.00825 -0.02497 0.00021 0.09622 25 A9 0.00817 0.02146 0.00005 0.12685 26 A10 -0.11655 -0.10074 -0.00032 0.12814 27 A11 0.02800 0.03217 0.00001 0.13170 28 A12 0.03383 0.03647 -0.00009 0.17815 29 A13 0.00933 0.00906 -0.00002 0.27273 30 A14 -0.04870 -0.04200 -0.00002 0.34914 31 A15 0.01889 -0.00015 0.00001 0.35107 32 A16 -0.11674 -0.10540 0.00001 0.35155 33 A17 -0.05394 -0.04288 -0.00002 0.35272 34 A18 0.01925 0.01261 -0.00007 0.35371 35 A19 0.03583 0.03741 -0.00001 0.35510 36 A20 0.02439 0.03262 0.00000 0.35691 37 A21 0.01841 -0.00031 0.00000 0.35797 38 A22 -0.00011 -0.00433 -0.00004 0.35913 39 A23 0.00843 0.02089 -0.00003 0.35972 40 A24 -0.00844 -0.01925 0.00005 0.36259 41 A25 0.11643 0.10664 -0.00012 0.39017 42 A26 0.04921 0.04643 0.00020 0.47478 43 A27 -0.00983 -0.03135 0.000001000.00000 44 A28 -0.03438 -0.03991 0.000001000.00000 45 A29 -0.02759 -0.02501 0.000001000.00000 46 A30 -0.01906 0.00190 0.000001000.00000 47 D1 0.05831 0.05571 0.000001000.00000 48 D2 0.05691 0.05593 0.000001000.00000 49 D3 0.11480 0.08246 0.000001000.00000 50 D4 0.11340 0.08269 0.000001000.00000 51 D5 -0.05752 -0.04683 0.000001000.00000 52 D6 -0.05892 -0.04660 0.000001000.00000 53 D7 -0.00032 -0.00216 0.000001000.00000 54 D8 0.00209 0.00842 0.000001000.00000 55 D9 0.01158 -0.00037 0.000001000.00000 56 D10 -0.01284 -0.00032 0.000001000.00000 57 D11 -0.01043 0.01026 0.000001000.00000 58 D12 -0.00094 0.00146 0.000001000.00000 59 D13 -0.00307 -0.01074 0.000001000.00000 60 D14 -0.00067 -0.00016 0.000001000.00000 61 D15 0.00883 -0.00895 0.000001000.00000 62 D16 0.05922 0.04953 0.000001000.00000 63 D17 0.11605 0.09362 0.000001000.00000 64 D18 -0.05740 -0.04878 0.000001000.00000 65 D19 0.05727 0.03984 0.000001000.00000 66 D20 0.11410 0.08393 0.000001000.00000 67 D21 -0.05935 -0.05847 0.000001000.00000 68 D22 0.00130 -0.00479 0.000001000.00000 69 D23 0.00369 0.00431 0.000001000.00000 70 D24 0.01266 -0.00422 0.000001000.00000 71 D25 -0.01038 -0.00567 0.000001000.00000 72 D26 -0.00798 0.00343 0.000001000.00000 73 D27 0.00098 -0.00510 0.000001000.00000 74 D28 -0.00092 -0.01425 0.000001000.00000 75 D29 0.00148 -0.00515 0.000001000.00000 76 D30 0.01044 -0.01368 0.000001000.00000 77 D31 -0.05912 -0.05051 0.000001000.00000 78 D32 -0.05702 -0.03852 0.000001000.00000 79 D33 0.06267 0.05087 0.000001000.00000 80 D34 0.06476 0.06286 0.000001000.00000 81 D35 -0.10572 -0.09350 0.000001000.00000 82 D36 -0.10363 -0.08151 0.000001000.00000 83 D37 -0.05907 -0.05121 0.000001000.00000 84 D38 0.05769 0.05456 0.000001000.00000 85 D39 -0.11544 -0.07516 0.000001000.00000 86 D40 -0.05774 -0.05506 0.000001000.00000 87 D41 0.05901 0.05071 0.000001000.00000 88 D42 -0.11412 -0.07902 0.000001000.00000 RFO step: Lambda0=9.042121767D-09 Lambda=-1.27378575D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00938871 RMS(Int)= 0.00003531 Iteration 2 RMS(Cart)= 0.00004606 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 0.00000 0.00000 0.00079 0.00079 2.61101 R2 4.04694 0.00000 0.00000 -0.00487 -0.00486 4.04207 R3 2.02936 0.00001 0.00000 0.00012 0.00012 2.02948 R4 2.03004 -0.00003 0.00000 -0.00005 -0.00005 2.03000 R5 2.61048 0.00005 0.00000 -0.00014 -0.00014 2.61034 R6 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03403 R7 4.04625 0.00007 0.00000 -0.00419 -0.00419 4.04207 R8 2.02944 0.00001 0.00000 -0.00003 -0.00003 2.02942 R9 2.02985 -0.00001 0.00000 0.00020 0.00020 2.03005 R10 2.60977 0.00014 0.00000 0.00077 0.00077 2.61054 R11 2.03017 -0.00003 0.00000 -0.00006 -0.00006 2.03010 R12 2.02929 0.00001 0.00000 0.00015 0.00015 2.02944 R13 2.60999 0.00023 0.00000 0.00042 0.00042 2.61041 R14 2.03410 0.00000 0.00000 -0.00002 -0.00002 2.03408 R15 2.03004 -0.00002 0.00000 0.00010 0.00010 2.03014 R16 2.02943 -0.00001 0.00000 0.00000 0.00000 2.02943 A1 1.80385 -0.00002 0.00000 0.00133 0.00130 1.80515 A2 2.08898 0.00003 0.00000 -0.00173 -0.00173 2.08726 A3 2.07493 -0.00009 0.00000 0.00046 0.00046 2.07540 A4 1.76120 0.00006 0.00000 0.00294 0.00296 1.76416 A5 1.59485 0.00008 0.00000 -0.00026 -0.00026 1.59460 A6 2.00210 0.00000 0.00000 -0.00076 -0.00076 2.00134 A7 2.12363 0.00007 0.00000 0.00006 0.00004 2.12368 A8 2.04984 -0.00003 0.00000 0.00010 0.00011 2.04995 A9 2.04984 -0.00002 0.00000 0.00006 0.00007 2.04991 A10 1.80499 -0.00004 0.00000 -0.00058 -0.00062 1.80437 A11 2.08720 0.00005 0.00000 0.00144 0.00145 2.08865 A12 2.07700 -0.00015 0.00000 -0.00173 -0.00173 2.07526 A13 1.76331 0.00007 0.00000 -0.00093 -0.00091 1.76240 A14 1.59130 0.00018 0.00000 0.00316 0.00317 1.59446 A15 2.00197 0.00000 0.00000 -0.00057 -0.00057 2.00140 A16 1.80232 0.00008 0.00000 0.00206 0.00202 1.80434 A17 1.59641 -0.00004 0.00000 -0.00138 -0.00137 1.59504 A18 1.76229 0.00003 0.00000 0.00246 0.00248 1.76477 A19 2.07357 0.00004 0.00000 0.00124 0.00125 2.07481 A20 2.08991 -0.00009 0.00000 -0.00208 -0.00208 2.08783 A21 2.00198 0.00001 0.00000 -0.00076 -0.00076 2.00122 A22 2.12502 -0.00017 0.00000 -0.00073 -0.00075 2.12427 A23 2.04943 0.00008 0.00000 0.00020 0.00021 2.04964 A24 2.04953 0.00007 0.00000 0.00026 0.00027 2.04979 A25 1.80319 0.00008 0.00000 0.00036 0.00032 1.80351 A26 1.59460 -0.00006 0.00000 0.00279 0.00281 1.59741 A27 1.76426 0.00002 0.00000 -0.00101 -0.00099 1.76326 A28 2.07535 0.00003 0.00000 -0.00166 -0.00166 2.07369 A29 2.08777 -0.00006 0.00000 0.00099 0.00100 2.08877 A30 2.00186 0.00001 0.00000 -0.00045 -0.00045 2.00141 D1 1.13462 0.00002 0.00000 -0.00778 -0.00779 1.12683 D2 -1.63273 -0.00003 0.00000 -0.00847 -0.00847 -1.64121 D3 3.07288 0.00009 0.00000 -0.00400 -0.00402 3.06886 D4 0.30553 0.00004 0.00000 -0.00470 -0.00470 0.30083 D5 -0.59604 -0.00004 0.00000 -0.00842 -0.00842 -0.60446 D6 2.91979 -0.00008 0.00000 -0.00911 -0.00910 2.91069 D7 -0.00899 0.00009 0.00000 0.01493 0.01493 0.00594 D8 -2.10633 0.00007 0.00000 0.01580 0.01580 -2.09053 D9 2.16094 0.00007 0.00000 0.01574 0.01574 2.17668 D10 -2.17924 0.00005 0.00000 0.01507 0.01507 -2.16417 D11 2.00661 0.00002 0.00000 0.01594 0.01594 2.02255 D12 -0.00930 0.00002 0.00000 0.01588 0.01588 0.00658 D13 2.08809 0.00002 0.00000 0.01556 0.01556 2.10365 D14 -0.00924 0.00000 0.00000 0.01643 0.01643 0.00718 D15 -2.02516 0.00000 0.00000 0.01637 0.01637 -2.00879 D16 -1.12629 -0.00003 0.00000 -0.00607 -0.00606 -1.13235 D17 -3.06713 -0.00011 0.00000 -0.00519 -0.00518 -3.07231 D18 0.60151 0.00010 0.00000 -0.00323 -0.00323 0.59827 D19 1.64106 0.00002 0.00000 -0.00537 -0.00537 1.63570 D20 -0.29978 -0.00006 0.00000 -0.00449 -0.00449 -0.30426 D21 -2.91433 0.00015 0.00000 -0.00253 -0.00254 -2.91687 D22 -0.00878 -0.00007 0.00000 0.01469 0.01469 0.00591 D23 2.08708 -0.00003 0.00000 0.01593 0.01593 2.10301 D24 -2.17989 -0.00002 0.00000 0.01514 0.01514 -2.16475 D25 2.16085 0.00000 0.00000 0.01566 0.01566 2.17650 D26 -2.02648 0.00004 0.00000 0.01690 0.01690 -2.00959 D27 -0.01027 0.00005 0.00000 0.01611 0.01610 0.00584 D28 -2.10717 0.00004 0.00000 0.01568 0.01568 -2.09149 D29 -0.01132 0.00009 0.00000 0.01692 0.01692 0.00561 D30 2.00490 0.00010 0.00000 0.01613 0.01613 2.02103 D31 1.13687 -0.00008 0.00000 -0.00882 -0.00884 1.12803 D32 -1.63240 -0.00004 0.00000 -0.00808 -0.00809 -1.64049 D33 -0.59429 -0.00008 0.00000 -0.00882 -0.00882 -0.60311 D34 2.91963 -0.00004 0.00000 -0.00808 -0.00807 2.91156 D35 3.07584 -0.00002 0.00000 -0.00531 -0.00532 3.07052 D36 0.30657 0.00002 0.00000 -0.00456 -0.00457 0.30200 D37 -1.12841 0.00005 0.00000 -0.00512 -0.00511 -1.13352 D38 0.60170 0.00004 0.00000 -0.00214 -0.00214 0.59956 D39 -3.06943 0.00000 0.00000 -0.00459 -0.00458 -3.07401 D40 1.64084 0.00002 0.00000 -0.00588 -0.00588 1.63497 D41 -2.91223 0.00001 0.00000 -0.00289 -0.00290 -2.91514 D42 -0.30018 -0.00004 0.00000 -0.00534 -0.00534 -0.30552 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.026673 0.001800 NO RMS Displacement 0.009387 0.001200 NO Predicted change in Energy=-6.420112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900740 -0.482074 2.562858 2 6 0 -0.008128 -1.434054 2.108944 3 6 0 0.062545 -1.784406 0.774650 4 6 0 -1.843806 -2.677344 0.395601 5 6 0 -2.487318 -2.586806 1.614646 6 6 0 -2.809506 -1.366822 2.176801 7 1 0 -0.974462 -0.283510 3.615719 8 1 0 0.375039 -2.137718 2.827692 9 1 0 -2.422426 -3.435185 2.273934 10 1 0 -3.086684 -0.555480 1.529480 11 1 0 -3.253367 -1.332305 3.154104 12 1 0 -1.132568 0.355433 1.931349 13 1 0 0.722814 -2.573291 0.466414 14 1 0 -0.113904 -1.030640 0.029847 15 1 0 -2.063627 -1.948611 -0.362497 16 1 0 -1.550588 -3.639900 0.020308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381687 0.000000 3 C 2.412814 1.381333 0.000000 4 C 3.225769 2.801968 2.138969 0.000000 5 C 2.801113 2.778409 2.802006 1.381440 0.000000 6 C 2.138973 2.803006 3.223209 2.413031 1.381371 7 H 1.073955 2.127892 3.376351 4.105528 3.405614 8 H 2.106871 1.076364 2.106528 3.336095 3.141058 9 H 3.334647 3.140156 3.338862 2.106480 1.076391 10 H 2.419010 3.253487 3.463765 2.707902 2.119618 11 H 2.570470 3.410907 4.106271 3.377178 2.128506 12 H 1.074227 2.120888 2.710195 3.473055 3.254600 13 H 3.377010 2.128390 1.073920 2.569704 3.409335 14 H 2.708539 2.120513 1.074257 2.416188 3.250590 15 H 3.472857 3.255436 2.416748 1.074284 2.120354 16 H 4.105937 3.406954 2.571786 1.073934 2.127999 6 7 8 9 10 6 C 0.000000 7 H 2.571271 0.000000 8 H 3.340548 2.424918 0.000000 9 H 2.106512 3.718877 3.133030 0.000000 10 H 1.074304 2.981249 4.021487 3.047647 0.000000 11 H 1.073929 2.550778 3.731027 2.426369 1.808492 12 H 2.416305 1.808411 3.048296 4.018692 2.193133 13 H 4.105883 4.247583 2.426170 3.728608 4.440039 14 H 3.462470 3.762612 3.048380 4.018337 3.363346 15 H 2.709769 4.448038 4.019969 3.047853 2.562623 16 H 3.376717 4.952197 3.721020 2.425043 3.761760 11 12 13 14 15 11 H 0.000000 12 H 2.973446 0.000000 13 H 4.957190 3.763761 0.000000 14 H 4.439393 2.564095 1.808441 0.000000 15 H 3.763216 3.381895 2.973478 2.190438 0.000000 16 H 4.247955 4.448539 2.550494 2.978655 1.808372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072298 1.204705 -0.175797 2 6 0 1.389716 -0.004024 0.413507 3 6 0 1.066454 -1.208096 -0.181300 4 6 0 -1.072504 -1.204736 -0.175384 5 6 0 -1.388681 0.003944 0.414108 6 6 0 -1.066666 1.208282 -0.180924 7 1 0 1.278949 2.119933 0.346729 8 1 0 1.567761 -0.006973 1.475039 9 1 0 -1.565238 0.006742 1.475916 10 1 0 -1.092560 1.279627 -1.252543 11 1 0 -1.271788 2.127752 0.334657 12 1 0 1.100561 1.283654 -1.246746 13 1 0 1.270948 -2.127625 0.334407 14 1 0 1.088798 -1.280407 -1.252888 15 1 0 -1.101629 -1.282973 -1.246419 16 1 0 -1.279506 -2.120180 0.346582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343596 3.7617675 2.3812079 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8593175435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602800294 A.U. after 11 cycles Convg = 0.6238D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036846 -0.000063259 0.000062857 2 6 0.000025773 0.000220211 -0.000083132 3 6 0.000044419 -0.000102358 -0.000049032 4 6 -0.000175828 0.000024182 -0.000026796 5 6 -0.000170826 -0.000245419 -0.000052124 6 6 0.000008416 0.000055073 -0.000049399 7 1 0.000040846 0.000064207 -0.000004292 8 1 -0.000025547 -0.000012346 -0.000011351 9 1 0.000025418 0.000019063 0.000017231 10 1 0.000049209 0.000038950 0.000035713 11 1 0.000015326 -0.000066560 0.000005191 12 1 0.000047132 -0.000041106 -0.000066536 13 1 0.000066974 0.000023418 0.000048933 14 1 0.000093515 0.000085239 0.000101572 15 1 -0.000001198 0.000019177 0.000056998 16 1 -0.000006782 -0.000018470 0.000014169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245419 RMS 0.000075606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236959 RMS 0.000049149 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09046 0.00292 0.01164 0.01371 0.01600 Eigenvalues --- 0.01713 0.02169 0.02489 0.02710 0.03098 Eigenvalues --- 0.03143 0.03506 0.03905 0.04505 0.05251 Eigenvalues --- 0.05461 0.05525 0.05835 0.06148 0.06740 Eigenvalues --- 0.06982 0.07922 0.08740 0.09767 0.12684 Eigenvalues --- 0.12876 0.13172 0.17855 0.27272 0.34915 Eigenvalues --- 0.35108 0.35155 0.35273 0.35375 0.35510 Eigenvalues --- 0.35692 0.35798 0.35914 0.35974 0.36261 Eigenvalues --- 0.39028 0.475501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.60510 -0.59333 -0.17903 0.16982 -0.16848 R13 A16 A25 A10 A1 1 0.16803 -0.10587 0.10517 -0.10172 0.09665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04933 0.16982 0.00011 -0.09046 2 R2 -0.61648 -0.59333 -0.00008 0.00292 3 R3 0.00311 -0.00118 0.00001 0.01164 4 R4 0.00416 -0.00167 0.00003 0.01371 5 R5 -0.04917 -0.17903 0.00005 0.01600 6 R6 -0.00002 0.00000 -0.00004 0.01713 7 R7 0.61512 0.60510 -0.00003 0.02169 8 R8 -0.00371 0.00096 0.00000 0.02489 9 R9 -0.00368 0.00165 0.00000 0.02710 10 R10 -0.04906 -0.16848 -0.00003 0.03098 11 R11 -0.00368 0.00084 -0.00001 0.03143 12 R12 -0.00371 0.00034 0.00003 0.03506 13 R13 0.04865 0.16803 -0.00014 0.03905 14 R14 -0.00002 -0.00031 -0.00017 0.04505 15 R15 0.00362 -0.00162 0.00000 0.05251 16 R16 0.00365 -0.00144 0.00002 0.05461 17 A1 0.11738 0.09665 0.00002 0.05525 18 A2 -0.02681 -0.02879 0.00001 0.05835 19 A3 -0.03511 -0.03534 0.00001 0.06148 20 A4 -0.01066 -0.02430 -0.00009 0.06740 21 A5 0.04816 0.04782 -0.00006 0.06982 22 A6 -0.01904 0.00214 0.00018 0.07922 23 A7 -0.00093 0.00216 0.00006 0.08740 24 A8 -0.00779 -0.02510 0.00019 0.09767 25 A9 0.00864 0.02128 0.00002 0.12684 26 A10 -0.11651 -0.10172 -0.00017 0.12876 27 A11 0.02824 0.03286 0.00002 0.13172 28 A12 0.03380 0.03888 -0.00010 0.17855 29 A13 0.00929 0.00587 -0.00001 0.27272 30 A14 -0.04875 -0.04342 -0.00002 0.34915 31 A15 0.01895 -0.00019 -0.00002 0.35108 32 A16 -0.11679 -0.10587 0.00000 0.35155 33 A17 -0.05390 -0.04332 -0.00002 0.35273 34 A18 0.01927 0.01190 -0.00004 0.35375 35 A19 0.03623 0.03880 -0.00001 0.35510 36 A20 0.02440 0.03290 0.00001 0.35692 37 A21 0.01855 -0.00066 0.00001 0.35798 38 A22 0.00081 -0.00186 0.00000 0.35914 39 A23 0.00796 0.01949 0.00000 0.35974 40 A24 -0.00888 -0.02034 0.00003 0.36261 41 A25 0.11638 0.10517 -0.00008 0.39028 42 A26 0.04927 0.04856 -0.00009 0.47550 43 A27 -0.00973 -0.03306 0.000001000.00000 44 A28 -0.03438 -0.03978 0.000001000.00000 45 A29 -0.02788 -0.02461 0.000001000.00000 46 A30 -0.01913 0.00172 0.000001000.00000 47 D1 0.05851 0.05520 0.000001000.00000 48 D2 0.05698 0.05589 0.000001000.00000 49 D3 0.11488 0.07909 0.000001000.00000 50 D4 0.11336 0.07978 0.000001000.00000 51 D5 -0.05735 -0.04778 0.000001000.00000 52 D6 -0.05887 -0.04709 0.000001000.00000 53 D7 0.00039 0.00193 0.000001000.00000 54 D8 0.00235 0.01160 0.000001000.00000 55 D9 0.01191 0.00278 0.000001000.00000 56 D10 -0.01251 0.00528 0.000001000.00000 57 D11 -0.01054 0.01495 0.000001000.00000 58 D12 -0.00098 0.00613 0.000001000.00000 59 D13 -0.00268 -0.00493 0.000001000.00000 60 D14 -0.00072 0.00475 0.000001000.00000 61 D15 0.00884 -0.00407 0.000001000.00000 62 D16 0.05898 0.04647 0.000001000.00000 63 D17 0.11589 0.09503 0.000001000.00000 64 D18 -0.05746 -0.05312 0.000001000.00000 65 D19 0.05716 0.03633 0.000001000.00000 66 D20 0.11407 0.08489 0.000001000.00000 67 D21 -0.05928 -0.06325 0.000001000.00000 68 D22 0.00064 -0.00138 0.000001000.00000 69 D23 0.00336 0.00888 0.000001000.00000 70 D24 0.01237 -0.00029 0.000001000.00000 71 D25 -0.01067 -0.00315 0.000001000.00000 72 D26 -0.00795 0.00712 0.000001000.00000 73 D27 0.00106 -0.00205 0.000001000.00000 74 D28 -0.00116 -0.01247 0.000001000.00000 75 D29 0.00156 -0.00220 0.000001000.00000 76 D30 0.01057 -0.01137 0.000001000.00000 77 D31 -0.05925 -0.05094 0.000001000.00000 78 D32 -0.05711 -0.03865 0.000001000.00000 79 D33 0.06261 0.05098 0.000001000.00000 80 D34 0.06476 0.06327 0.000001000.00000 81 D35 -0.10572 -0.09487 0.000001000.00000 82 D36 -0.10358 -0.08258 0.000001000.00000 83 D37 -0.05890 -0.05396 0.000001000.00000 84 D38 0.05766 0.05330 0.000001000.00000 85 D39 -0.11536 -0.07504 0.000001000.00000 86 D40 -0.05763 -0.05815 0.000001000.00000 87 D41 0.05894 0.04910 0.000001000.00000 88 D42 -0.11408 -0.07923 0.000001000.00000 RFO step: Lambda0=1.285268411D-07 Lambda=-5.09776971D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373571 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61101 -0.00008 0.00000 -0.00059 -0.00059 2.61042 R2 4.04207 0.00006 0.00000 0.00268 0.00268 4.04475 R3 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R4 2.03000 0.00000 0.00000 0.00005 0.00005 2.03005 R5 2.61034 -0.00007 0.00000 0.00036 0.00036 2.61070 R6 2.03403 -0.00001 0.00000 0.00000 0.00000 2.03403 R7 4.04207 0.00024 0.00000 0.00247 0.00247 4.04453 R8 2.02942 0.00001 0.00000 0.00004 0.00004 2.02945 R9 2.03005 -0.00003 0.00000 -0.00001 -0.00001 2.03004 R10 2.61054 -0.00004 0.00000 0.00007 0.00007 2.61062 R11 2.03010 -0.00003 0.00000 -0.00010 -0.00010 2.03000 R12 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R13 2.61041 0.00005 0.00000 0.00003 0.00003 2.61044 R14 2.03408 0.00000 0.00000 -0.00007 -0.00007 2.03402 R15 2.03014 0.00000 0.00000 -0.00012 -0.00012 2.03002 R16 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80515 0.00001 0.00000 -0.00077 -0.00077 1.80438 A2 2.08726 0.00001 0.00000 0.00085 0.00085 2.08810 A3 2.07540 -0.00005 0.00000 -0.00093 -0.00093 2.07447 A4 1.76416 0.00002 0.00000 -0.00005 -0.00005 1.76412 A5 1.59460 0.00002 0.00000 0.00031 0.00031 1.59491 A6 2.00134 0.00002 0.00000 0.00033 0.00033 2.00167 A7 2.12368 -0.00001 0.00000 0.00000 0.00000 2.12367 A8 2.04995 0.00000 0.00000 -0.00008 -0.00007 2.04988 A9 2.04991 0.00001 0.00000 0.00001 0.00001 2.04992 A10 1.80437 0.00000 0.00000 0.00005 0.00004 1.80442 A11 2.08865 0.00001 0.00000 -0.00068 -0.00068 2.08797 A12 2.07526 -0.00011 0.00000 -0.00126 -0.00126 2.07400 A13 1.76240 0.00005 0.00000 0.00190 0.00190 1.76431 A14 1.59446 0.00008 0.00000 0.00130 0.00130 1.59576 A15 2.00140 0.00003 0.00000 0.00033 0.00033 2.00173 A16 1.80434 0.00004 0.00000 0.00027 0.00027 1.80461 A17 1.59504 -0.00004 0.00000 -0.00017 -0.00017 1.59487 A18 1.76477 0.00002 0.00000 -0.00070 -0.00070 1.76407 A19 2.07481 0.00001 0.00000 -0.00046 -0.00046 2.07435 A20 2.08783 -0.00004 0.00000 0.00030 0.00030 2.08813 A21 2.00122 0.00003 0.00000 0.00045 0.00045 2.00168 A22 2.12427 -0.00014 0.00000 -0.00086 -0.00086 2.12341 A23 2.04964 0.00007 0.00000 0.00044 0.00044 2.05009 A24 2.04979 0.00004 0.00000 0.00025 0.00025 2.05004 A25 1.80351 0.00009 0.00000 0.00109 0.00108 1.80460 A26 1.59741 -0.00009 0.00000 -0.00293 -0.00293 1.59448 A27 1.76326 0.00000 0.00000 0.00062 0.00062 1.76388 A28 2.07369 0.00003 0.00000 0.00090 0.00090 2.07458 A29 2.08877 -0.00005 0.00000 -0.00059 -0.00059 2.08818 A30 2.00141 0.00002 0.00000 0.00028 0.00028 2.00168 D1 1.12683 0.00000 0.00000 0.00321 0.00321 1.13004 D2 -1.64121 0.00001 0.00000 0.00341 0.00341 -1.63779 D3 3.06886 0.00005 0.00000 0.00301 0.00301 3.07187 D4 0.30083 0.00006 0.00000 0.00322 0.00322 0.30404 D5 -0.60446 0.00000 0.00000 0.00361 0.00361 -0.60086 D6 2.91069 0.00001 0.00000 0.00381 0.00381 2.91450 D7 0.00594 0.00002 0.00000 -0.00565 -0.00565 0.00029 D8 -2.09053 0.00000 0.00000 -0.00592 -0.00592 -2.09645 D9 2.17668 0.00000 0.00000 -0.00561 -0.00561 2.17108 D10 -2.16417 0.00000 0.00000 -0.00625 -0.00625 -2.17042 D11 2.02255 -0.00002 0.00000 -0.00652 -0.00652 2.01603 D12 0.00658 -0.00002 0.00000 -0.00621 -0.00621 0.00037 D13 2.10365 -0.00003 0.00000 -0.00666 -0.00666 2.09699 D14 0.00718 -0.00004 0.00000 -0.00692 -0.00692 0.00026 D15 -2.00879 -0.00005 0.00000 -0.00661 -0.00661 -2.01540 D16 -1.13235 0.00002 0.00000 0.00210 0.00210 -1.13025 D17 -3.07231 -0.00005 0.00000 0.00002 0.00002 -3.07229 D18 0.59827 0.00008 0.00000 0.00326 0.00326 0.60153 D19 1.63570 0.00001 0.00000 0.00188 0.00188 1.63757 D20 -0.30426 -0.00006 0.00000 -0.00020 -0.00020 -0.30447 D21 -2.91687 0.00007 0.00000 0.00303 0.00303 -2.91384 D22 0.00591 -0.00007 0.00000 -0.00583 -0.00583 0.00008 D23 2.10301 -0.00007 0.00000 -0.00631 -0.00631 2.09670 D24 -2.16475 -0.00005 0.00000 -0.00597 -0.00597 -2.17072 D25 2.17650 -0.00004 0.00000 -0.00575 -0.00575 2.17075 D26 -2.00959 -0.00004 0.00000 -0.00624 -0.00624 -2.01582 D27 0.00584 -0.00002 0.00000 -0.00589 -0.00589 -0.00006 D28 -2.09149 0.00002 0.00000 -0.00490 -0.00490 -2.09639 D29 0.00561 0.00002 0.00000 -0.00538 -0.00538 0.00023 D30 2.02103 0.00004 0.00000 -0.00504 -0.00504 2.01599 D31 1.12803 -0.00006 0.00000 0.00196 0.00196 1.12999 D32 -1.64049 -0.00001 0.00000 0.00241 0.00241 -1.63808 D33 -0.60311 -0.00003 0.00000 0.00216 0.00216 -0.60095 D34 2.91156 0.00002 0.00000 0.00261 0.00261 2.91417 D35 3.07052 -0.00003 0.00000 0.00142 0.00142 3.07194 D36 0.30200 0.00002 0.00000 0.00187 0.00187 0.30387 D37 -1.13352 0.00005 0.00000 0.00334 0.00334 -1.13018 D38 0.59956 0.00001 0.00000 0.00080 0.00080 0.60037 D39 -3.07401 0.00001 0.00000 0.00209 0.00209 -3.07192 D40 1.63497 0.00001 0.00000 0.00293 0.00293 1.63790 D41 -2.91514 -0.00004 0.00000 0.00039 0.00039 -2.91474 D42 -0.30552 -0.00003 0.00000 0.00168 0.00168 -0.30385 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.012014 0.001800 NO RMS Displacement 0.003736 0.001200 NO Predicted change in Energy=-2.483932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900648 -0.480298 2.560444 2 6 0 -0.008261 -1.433439 2.109485 3 6 0 0.063841 -1.786342 0.775743 4 6 0 -1.845333 -2.675466 0.394568 5 6 0 -2.488248 -2.588306 1.614218 6 6 0 -2.809919 -1.369314 2.178860 7 1 0 -0.974189 -0.277152 3.612423 8 1 0 0.373403 -2.136095 2.830019 9 1 0 -2.422745 -3.438002 2.271688 10 1 0 -3.088094 -0.556380 1.534071 11 1 0 -3.251485 -1.337105 3.157282 12 1 0 -1.133140 0.354095 1.925021 13 1 0 0.724213 -2.576314 0.470456 14 1 0 -0.108452 -1.032255 0.030301 15 1 0 -2.064511 -1.943403 -0.360425 16 1 0 -1.553160 -3.636934 0.015693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381374 0.000000 3 C 2.412705 1.381523 0.000000 4 C 3.225246 2.803285 2.140276 0.000000 5 C 2.803482 2.780169 2.803451 1.381478 0.000000 6 C 2.140391 2.803251 3.225081 2.412500 1.381388 7 H 1.073936 2.128107 3.376672 4.106750 3.409784 8 H 2.106547 1.076365 2.106704 3.338432 3.141928 9 H 3.338888 3.142343 3.339003 2.106762 1.076356 10 H 2.417467 3.253568 3.467356 2.708034 2.120132 11 H 2.572308 3.409642 4.106692 3.376546 2.128164 12 H 1.074256 2.120061 2.708334 3.468104 3.254326 13 H 3.376611 2.128167 1.073940 2.572578 3.410020 14 H 2.708108 2.119904 1.074251 2.418592 3.254768 15 H 3.467957 3.254025 2.417731 1.074229 2.120063 16 H 4.106809 3.409702 2.572364 1.073933 2.128214 6 7 8 9 10 6 C 0.000000 7 H 2.572514 0.000000 8 H 3.338488 2.425661 0.000000 9 H 2.106654 3.726508 3.134508 0.000000 10 H 1.074242 2.977601 4.019569 3.048034 0.000000 11 H 1.073930 2.552788 3.726298 2.425872 1.808602 12 H 2.417884 1.808608 3.047907 4.020356 2.191723 13 H 4.106773 4.247666 2.425777 3.726968 4.443545 14 H 3.468118 3.761818 3.047796 4.020869 3.371357 15 H 2.707985 4.443953 4.019886 3.047979 2.561381 16 H 3.376513 4.955786 3.726203 2.425957 3.761823 11 12 13 14 15 11 H 0.000000 12 H 2.977584 0.000000 13 H 4.955890 3.762022 0.000000 14 H 4.444052 2.561624 1.808641 0.000000 15 H 3.761750 3.371826 2.977905 2.192949 0.000000 16 H 4.247718 4.444127 2.553067 2.978548 1.808588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070475 1.206134 -0.178216 2 6 0 1.389977 -0.000257 0.414013 3 6 0 1.069869 -1.206571 -0.178393 4 6 0 -1.070407 -1.206091 -0.178339 5 6 0 -1.390192 0.000322 0.413934 6 6 0 -1.069915 1.206409 -0.178526 7 1 0 1.276839 2.123569 0.340499 8 1 0 1.566880 -0.000327 1.475741 9 1 0 -1.567628 0.000483 1.475565 10 1 0 -1.095185 1.280795 -1.249892 11 1 0 -1.275949 2.124124 0.339813 12 1 0 1.096538 1.280790 -1.249558 13 1 0 1.276199 -2.124098 0.340181 14 1 0 1.096642 -1.280833 -1.249739 15 1 0 -1.096306 -1.280585 -1.249669 16 1 0 -1.276868 -2.123594 0.340213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353664 3.7575228 2.3798639 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8228218900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802346 A.U. after 11 cycles Convg = 0.1732D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038115 0.000034656 0.000028677 2 6 -0.000089492 -0.000055226 -0.000023554 3 6 -0.000001640 -0.000003405 0.000032902 4 6 0.000119001 -0.000001369 -0.000020040 5 6 0.000063395 0.000098942 0.000000728 6 6 -0.000032362 0.000001409 0.000055129 7 1 -0.000012474 -0.000001935 -0.000000338 8 1 0.000017285 0.000005014 0.000002399 9 1 -0.000014202 -0.000006854 -0.000005594 10 1 -0.000023066 -0.000026811 -0.000010723 11 1 -0.000002705 0.000003357 0.000002569 12 1 0.000004675 -0.000008829 0.000003988 13 1 -0.000020129 -0.000008039 -0.000014681 14 1 -0.000033129 -0.000031731 -0.000034404 15 1 -0.000013479 0.000000521 -0.000011793 16 1 0.000000207 0.000000300 -0.000005267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119001 RMS 0.000033926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113988 RMS 0.000022449 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09064 0.00179 0.01098 0.01358 0.01604 Eigenvalues --- 0.01697 0.02171 0.02528 0.02716 0.03107 Eigenvalues --- 0.03177 0.03521 0.03932 0.04644 0.05262 Eigenvalues --- 0.05512 0.05525 0.05842 0.06156 0.06657 Eigenvalues --- 0.07002 0.07913 0.08752 0.09979 0.12680 Eigenvalues --- 0.12994 0.13170 0.17901 0.27274 0.34915 Eigenvalues --- 0.35109 0.35155 0.35273 0.35378 0.35512 Eigenvalues --- 0.35693 0.35798 0.35915 0.35974 0.36263 Eigenvalues --- 0.39036 0.475591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R13 1 0.60166 -0.59497 0.17901 -0.17028 -0.16808 R10 A25 A16 A10 A1 1 0.16804 -0.10628 0.10378 0.10073 -0.09789 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04928 -0.17028 0.00007 -0.09064 2 R2 -0.61658 0.60166 -0.00001 0.00179 3 R3 0.00311 0.00101 0.00001 0.01098 4 R4 0.00415 0.00161 -0.00001 0.01358 5 R5 -0.04918 0.17901 0.00000 0.01604 6 R6 -0.00003 -0.00001 0.00001 0.01697 7 R7 0.61500 -0.59497 0.00000 0.02171 8 R8 -0.00371 -0.00107 0.00001 0.02528 9 R9 -0.00368 -0.00165 0.00000 0.02716 10 R10 -0.04907 0.16804 0.00001 0.03107 11 R11 -0.00368 -0.00108 -0.00002 0.03177 12 R12 -0.00371 -0.00043 -0.00001 0.03521 13 R13 0.04868 -0.16808 0.00005 0.03932 14 R14 -0.00003 0.00023 0.00006 0.04644 15 R15 0.00361 0.00139 -0.00001 0.05262 16 R16 0.00365 0.00129 -0.00003 0.05512 17 A1 0.11736 -0.09789 -0.00003 0.05525 18 A2 -0.02686 0.03105 -0.00001 0.05842 19 A3 -0.03497 0.03396 0.00000 0.06156 20 A4 -0.01071 0.02236 0.00003 0.06657 21 A5 0.04825 -0.04919 0.00003 0.07002 22 A6 -0.01904 -0.00085 -0.00007 0.07913 23 A7 -0.00058 -0.00325 -0.00002 0.08752 24 A8 -0.00800 0.02513 -0.00006 0.09979 25 A9 0.00848 -0.02097 0.00000 0.12680 26 A10 -0.11651 0.10073 0.00004 0.12994 27 A11 0.02834 -0.03173 -0.00001 0.13170 28 A12 0.03411 -0.04199 0.00011 0.17901 29 A13 0.00928 -0.00606 -0.00001 0.27274 30 A14 -0.04895 0.04509 0.00001 0.34915 31 A15 0.01913 0.00147 0.00001 0.35109 32 A16 -0.11676 0.10378 -0.00001 0.35155 33 A17 -0.05393 0.04268 0.00000 0.35273 34 A18 0.01922 -0.01465 0.00000 0.35378 35 A19 0.03608 -0.03802 0.00002 0.35512 36 A20 0.02449 -0.03258 -0.00001 0.35693 37 A21 0.01853 0.00256 -0.00001 0.35798 38 A22 0.00045 0.00243 -0.00001 0.35915 39 A23 0.00813 -0.01963 0.00000 0.35974 40 A24 -0.00871 0.01987 -0.00002 0.36263 41 A25 0.11644 -0.10628 0.00000 0.39036 42 A26 0.04922 -0.05156 0.00006 0.47559 43 A27 -0.00980 0.03116 0.000001000.00000 44 A28 -0.03428 0.04099 0.000001000.00000 45 A29 -0.02783 0.02473 0.000001000.00000 46 A30 -0.01909 -0.00008 0.000001000.00000 47 D1 0.05845 -0.05000 0.000001000.00000 48 D2 0.05700 -0.04852 0.000001000.00000 49 D3 0.11482 -0.07618 0.000001000.00000 50 D4 0.11337 -0.07470 0.000001000.00000 51 D5 -0.05738 0.05567 0.000001000.00000 52 D6 -0.05883 0.05715 0.000001000.00000 53 D7 0.00012 -0.00662 0.000001000.00000 54 D8 0.00230 -0.01680 0.000001000.00000 55 D9 0.01184 -0.00868 0.000001000.00000 56 D10 -0.01267 -0.01116 0.000001000.00000 57 D11 -0.01049 -0.02133 0.000001000.00000 58 D12 -0.00095 -0.01321 0.000001000.00000 59 D13 -0.00286 -0.00174 0.000001000.00000 60 D14 -0.00068 -0.01191 0.000001000.00000 61 D15 0.00885 -0.00379 0.000001000.00000 62 D16 0.05912 -0.04746 0.000001000.00000 63 D17 0.11596 -0.09561 0.000001000.00000 64 D18 -0.05725 0.05231 0.000001000.00000 65 D19 0.05721 -0.03955 0.000001000.00000 66 D20 0.11405 -0.08769 0.000001000.00000 67 D21 -0.05916 0.06023 0.000001000.00000 68 D22 0.00089 -0.00281 0.000001000.00000 69 D23 0.00347 -0.01282 0.000001000.00000 70 D24 0.01247 -0.00220 0.000001000.00000 71 D25 -0.01055 -0.00006 0.000001000.00000 72 D26 -0.00797 -0.01007 0.000001000.00000 73 D27 0.00103 0.00055 0.000001000.00000 74 D28 -0.00101 0.01105 0.000001000.00000 75 D29 0.00158 0.00104 0.000001000.00000 76 D30 0.01058 0.01165 0.000001000.00000 77 D31 -0.05924 0.05579 0.000001000.00000 78 D32 -0.05708 0.04373 0.000001000.00000 79 D33 0.06259 -0.04430 0.000001000.00000 80 D34 0.06475 -0.05636 0.000001000.00000 81 D35 -0.10574 0.09499 0.000001000.00000 82 D36 -0.10358 0.08293 0.000001000.00000 83 D37 -0.05895 0.05304 0.000001000.00000 84 D38 0.05772 -0.05813 0.000001000.00000 85 D39 -0.11535 0.07719 0.000001000.00000 86 D40 -0.05768 0.05706 0.000001000.00000 87 D41 0.05899 -0.05412 0.000001000.00000 88 D42 -0.11408 0.08120 0.000001000.00000 RFO step: Lambda0=5.471927484D-08 Lambda=-5.54385969D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107870 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00002 0.00000 0.00022 0.00021 2.61063 R2 4.04475 0.00000 0.00000 -0.00097 -0.00097 4.04378 R3 2.02944 0.00000 0.00000 -0.00002 -0.00002 2.02942 R4 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R5 2.61070 0.00001 0.00000 -0.00033 -0.00033 2.61037 R6 2.03403 0.00000 0.00000 0.00003 0.00003 2.03406 R7 4.04453 -0.00011 0.00000 -0.00054 -0.00054 4.04399 R8 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R9 2.03004 0.00001 0.00000 -0.00001 -0.00001 2.03003 R10 2.61062 0.00004 0.00000 -0.00020 -0.00020 2.61042 R11 2.03000 0.00001 0.00000 0.00005 0.00005 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61044 0.00000 0.00000 0.00022 0.00022 2.61067 R14 2.03402 0.00000 0.00000 0.00004 0.00004 2.03406 R15 2.03002 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80438 -0.00002 0.00000 -0.00016 -0.00016 1.80422 A2 2.08810 0.00001 0.00000 0.00019 0.00019 2.08829 A3 2.07447 0.00000 0.00000 -0.00033 -0.00033 2.07413 A4 1.76412 0.00000 0.00000 -0.00013 -0.00013 1.76398 A5 1.59491 0.00001 0.00000 0.00047 0.00047 1.59538 A6 2.00167 0.00000 0.00000 0.00006 0.00006 2.00173 A7 2.12367 0.00006 0.00000 0.00038 0.00038 2.12405 A8 2.04988 -0.00002 0.00000 -0.00007 -0.00007 2.04981 A9 2.04992 -0.00003 0.00000 -0.00010 -0.00010 2.04982 A10 1.80442 0.00000 0.00000 -0.00011 -0.00011 1.80431 A11 2.08797 0.00000 0.00000 0.00020 0.00020 2.08818 A12 2.07400 0.00003 0.00000 0.00065 0.00065 2.07465 A13 1.76431 -0.00001 0.00000 -0.00029 -0.00029 1.76401 A14 1.59576 -0.00003 0.00000 -0.00109 -0.00109 1.59467 A15 2.00173 -0.00001 0.00000 -0.00012 -0.00012 2.00161 A16 1.80461 -0.00002 0.00000 -0.00056 -0.00056 1.80405 A17 1.59487 0.00003 0.00000 0.00065 0.00065 1.59552 A18 1.76407 0.00000 0.00000 -0.00040 -0.00040 1.76366 A19 2.07435 0.00000 0.00000 0.00009 0.00009 2.07444 A20 2.08813 0.00001 0.00000 0.00005 0.00005 2.08818 A21 2.00168 -0.00001 0.00000 0.00005 0.00005 2.00173 A22 2.12341 0.00008 0.00000 0.00071 0.00071 2.12412 A23 2.05009 -0.00004 0.00000 -0.00035 -0.00035 2.04973 A24 2.05004 -0.00003 0.00000 -0.00026 -0.00026 2.04978 A25 1.80460 -0.00005 0.00000 -0.00042 -0.00042 1.80418 A26 1.59448 0.00004 0.00000 0.00099 0.00099 1.59547 A27 1.76388 0.00002 0.00000 0.00036 0.00036 1.76424 A28 2.07458 -0.00002 0.00000 -0.00022 -0.00022 2.07436 A29 2.08818 0.00002 0.00000 -0.00027 -0.00027 2.08792 A30 2.00168 0.00000 0.00000 0.00005 0.00005 2.00173 D1 1.13004 0.00001 0.00000 0.00099 0.00099 1.13102 D2 -1.63779 -0.00001 0.00000 0.00036 0.00036 -1.63743 D3 3.07187 0.00000 0.00000 0.00080 0.00080 3.07267 D4 0.30404 -0.00002 0.00000 0.00017 0.00017 0.30422 D5 -0.60086 0.00001 0.00000 0.00064 0.00064 -0.60022 D6 2.91450 0.00000 0.00000 0.00001 0.00001 2.91451 D7 0.00029 -0.00001 0.00000 -0.00163 -0.00163 -0.00134 D8 -2.09645 0.00001 0.00000 -0.00162 -0.00162 -2.09806 D9 2.17108 0.00000 0.00000 -0.00194 -0.00194 2.16914 D10 -2.17042 -0.00001 0.00000 -0.00171 -0.00171 -2.17213 D11 2.01603 0.00001 0.00000 -0.00170 -0.00170 2.01433 D12 0.00037 0.00000 0.00000 -0.00202 -0.00202 -0.00165 D13 2.09699 -0.00001 0.00000 -0.00186 -0.00186 2.09513 D14 0.00026 0.00001 0.00000 -0.00185 -0.00185 -0.00159 D15 -2.01540 0.00000 0.00000 -0.00217 -0.00217 -2.01758 D16 -1.13025 -0.00001 0.00000 0.00054 0.00054 -1.12971 D17 -3.07229 0.00001 0.00000 0.00088 0.00088 -3.07141 D18 0.60153 -0.00004 0.00000 -0.00061 -0.00061 0.60092 D19 1.63757 0.00001 0.00000 0.00117 0.00117 1.63874 D20 -0.30447 0.00002 0.00000 0.00151 0.00151 -0.30295 D21 -2.91384 -0.00002 0.00000 0.00003 0.00003 -2.91381 D22 0.00008 0.00001 0.00000 -0.00145 -0.00145 -0.00137 D23 2.09670 0.00001 0.00000 -0.00127 -0.00127 2.09543 D24 -2.17072 0.00001 0.00000 -0.00112 -0.00112 -2.17184 D25 2.17075 0.00001 0.00000 -0.00140 -0.00140 2.16935 D26 -2.01582 0.00001 0.00000 -0.00121 -0.00121 -2.01703 D27 -0.00006 0.00001 0.00000 -0.00106 -0.00106 -0.00112 D28 -2.09639 -0.00001 0.00000 -0.00180 -0.00180 -2.09819 D29 0.00023 -0.00001 0.00000 -0.00161 -0.00161 -0.00139 D30 2.01599 -0.00001 0.00000 -0.00146 -0.00146 2.01453 D31 1.12999 0.00002 0.00000 0.00122 0.00122 1.13121 D32 -1.63808 0.00001 0.00000 0.00099 0.00099 -1.63709 D33 -0.60095 0.00001 0.00000 0.00075 0.00075 -0.60021 D34 2.91417 -0.00001 0.00000 0.00052 0.00052 2.91468 D35 3.07194 0.00001 0.00000 0.00035 0.00035 3.07228 D36 0.30387 -0.00001 0.00000 0.00012 0.00012 0.30399 D37 -1.13018 -0.00001 0.00000 0.00027 0.00027 -1.12991 D38 0.60037 0.00000 0.00000 0.00112 0.00112 0.60149 D39 -3.07192 0.00000 0.00000 0.00025 0.00025 -3.07167 D40 1.63790 0.00001 0.00000 0.00048 0.00048 1.63838 D41 -2.91474 0.00002 0.00000 0.00134 0.00134 -2.91341 D42 -0.30385 0.00001 0.00000 0.00046 0.00046 -0.30339 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003290 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-2.498802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901042 -0.479980 2.560016 2 6 0 -0.008732 -1.433591 2.109552 3 6 0 0.064175 -1.787043 0.776178 4 6 0 -1.845214 -2.674606 0.394053 5 6 0 -2.487564 -2.587780 1.613908 6 6 0 -2.809829 -1.369309 2.179617 7 1 0 -0.974562 -0.275974 3.611819 8 1 0 0.372804 -2.135869 2.830545 9 1 0 -2.421441 -3.437796 2.270939 10 1 0 -3.089835 -0.556542 1.535419 11 1 0 -3.250746 -1.338371 3.158378 12 1 0 -1.133203 0.353942 1.923876 13 1 0 0.723850 -2.577853 0.471595 14 1 0 -0.107832 -1.033829 0.029793 15 1 0 -2.064411 -1.942169 -0.360611 16 1 0 -1.553143 -3.635943 0.014772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381488 0.000000 3 C 2.412910 1.381351 0.000000 4 C 3.224785 2.802806 2.139989 0.000000 5 C 2.802676 2.778925 2.802560 1.381375 0.000000 6 C 2.139878 2.802711 3.225530 2.412990 1.381505 7 H 1.073925 2.128312 3.376858 4.106761 3.409586 8 H 2.106618 1.076381 2.106503 3.338612 3.141040 9 H 3.338241 3.140709 3.337302 2.106465 1.076377 10 H 2.417948 3.254541 3.469634 2.708872 2.120099 11 H 2.572155 3.408777 4.106688 3.376764 2.128112 12 H 1.074243 2.119949 2.708272 3.466903 3.253322 13 H 3.376810 2.128125 1.073928 2.572055 3.408542 14 H 2.708866 2.120147 1.074248 2.417298 3.253814 15 H 3.467202 3.253640 2.418105 1.074257 2.120046 16 H 4.106532 3.409349 2.571748 1.073932 2.128150 6 7 8 9 10 6 C 0.000000 7 H 2.571924 0.000000 8 H 3.337735 2.425901 0.000000 9 H 2.106614 3.726733 3.133046 0.000000 10 H 1.074237 2.977337 4.020135 3.047845 0.000000 11 H 1.073936 2.552511 3.724727 2.425466 1.808631 12 H 2.417865 1.808622 3.047829 4.019612 2.192781 13 H 4.106678 4.247853 2.425536 3.724244 4.445403 14 H 3.469161 3.762509 3.047903 4.019276 3.374470 15 H 2.708611 4.443443 4.020076 3.047855 2.562496 16 H 3.376899 4.956097 3.726670 2.425591 3.762512 11 12 13 14 15 11 H 0.000000 12 H 2.978575 0.000000 13 H 4.955052 3.762072 0.000000 14 H 4.445076 2.562194 1.808562 0.000000 15 H 3.762346 3.370186 2.978433 2.192191 0.000000 16 H 4.247700 4.442995 2.552046 2.976600 1.808639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068828 1.207208 -0.179000 2 6 0 1.389534 0.001279 0.413783 3 6 0 1.071069 -1.205701 -0.177748 4 6 0 -1.068920 -1.207180 -0.178967 5 6 0 -1.389390 -0.001358 0.413897 6 6 0 -1.071049 1.205808 -0.177681 7 1 0 1.274727 2.125174 0.338936 8 1 0 1.566823 0.001974 1.475463 9 1 0 -1.566220 -0.002135 1.475649 10 1 0 -1.098259 1.281259 -1.248919 11 1 0 -1.277781 2.122610 0.342007 12 1 0 1.094522 1.280985 -1.250399 13 1 0 1.277620 -2.122677 0.341687 14 1 0 1.097378 -1.281207 -1.249015 15 1 0 -1.094812 -1.281234 -1.250355 16 1 0 -1.274424 -2.125088 0.339244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344696 3.7595490 2.3803589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8368309835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802325 A.U. after 10 cycles Convg = 0.3626D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031226 -0.000039040 -0.000072508 2 6 0.000095436 0.000033540 0.000081420 3 6 -0.000017051 0.000033505 -0.000045687 4 6 -0.000057760 -0.000011158 0.000021861 5 6 -0.000080872 -0.000058837 -0.000005561 6 6 0.000065450 -0.000018667 -0.000028413 7 1 0.000004899 -0.000012479 0.000002867 8 1 -0.000005312 0.000001265 -0.000000504 9 1 0.000002877 0.000002786 0.000003487 10 1 0.000010471 0.000021359 0.000002671 11 1 -0.000005855 0.000009222 -0.000005322 12 1 -0.000006570 0.000021803 0.000010694 13 1 0.000012761 0.000004695 0.000011171 14 1 0.000010162 0.000013525 0.000017171 15 1 0.000009815 -0.000000843 0.000004053 16 1 -0.000007225 -0.000000676 0.000002600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095436 RMS 0.000032337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084877 RMS 0.000020417 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09179 -0.00033 0.01049 0.01382 0.01554 Eigenvalues --- 0.01689 0.02191 0.02529 0.02722 0.03130 Eigenvalues --- 0.03182 0.03532 0.04005 0.04782 0.05265 Eigenvalues --- 0.05521 0.05697 0.05887 0.06156 0.06638 Eigenvalues --- 0.07039 0.08156 0.08777 0.10180 0.12684 Eigenvalues --- 0.13013 0.13180 0.18454 0.27317 0.34916 Eigenvalues --- 0.35112 0.35155 0.35274 0.35380 0.35525 Eigenvalues --- 0.35696 0.35799 0.35916 0.35976 0.36274 Eigenvalues --- 0.39037 0.476351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60173 -0.59131 -0.17872 -0.16917 0.16888 R13 A16 A25 D17 A10 1 0.16718 -0.10873 0.10186 0.10069 -0.09982 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04929 0.16888 0.00005 -0.09179 2 R2 -0.61649 -0.59131 0.00001 -0.00033 3 R3 0.00311 -0.00119 0.00000 0.01049 4 R4 0.00416 -0.00149 0.00001 0.01382 5 R5 -0.04917 -0.17872 0.00000 0.01554 6 R6 -0.00002 -0.00013 0.00000 0.01689 7 R7 0.61512 0.60173 0.00001 0.02191 8 R8 -0.00371 0.00084 0.00000 0.02529 9 R9 -0.00368 0.00124 0.00000 0.02722 10 R10 -0.04905 -0.16917 0.00001 0.03130 11 R11 -0.00368 0.00099 0.00001 0.03182 12 R12 -0.00371 0.00024 0.00000 0.03532 13 R13 0.04869 0.16718 0.00001 0.04005 14 R14 -0.00002 -0.00003 0.00002 0.04782 15 R15 0.00362 -0.00119 0.00000 0.05265 16 R16 0.00365 -0.00135 0.00001 0.05521 17 A1 0.11734 0.09706 -0.00004 0.05697 18 A2 -0.02689 -0.02844 0.00003 0.05887 19 A3 -0.03497 -0.03463 0.00000 0.06156 20 A4 -0.01067 -0.02609 -0.00003 0.06638 21 A5 0.04826 0.04712 -0.00002 0.07039 22 A6 -0.01905 0.00218 0.00007 0.08156 23 A7 -0.00047 0.00077 0.00002 0.08777 24 A8 -0.00804 -0.02332 0.00004 0.10180 25 A9 0.00842 0.02227 0.00000 0.12684 26 A10 -0.11653 -0.09982 0.00000 0.13013 27 A11 0.02825 0.03375 -0.00001 0.13180 28 A12 0.03400 0.04512 -0.00013 0.18454 29 A13 0.00932 0.00264 0.00004 0.27317 30 A14 -0.04887 -0.05598 -0.00001 0.34916 31 A15 0.01906 -0.00025 -0.00001 0.35112 32 A16 -0.11678 -0.10873 0.00000 0.35155 33 A17 -0.05388 -0.04135 0.00000 0.35274 34 A18 0.01922 0.01140 0.00000 0.35380 35 A19 0.03607 0.03956 -0.00002 0.35525 36 A20 0.02445 0.03273 0.00001 0.35696 37 A21 0.01850 -0.00056 0.00000 0.35799 38 A22 0.00036 0.00023 0.00001 0.35916 39 A23 0.00818 0.01860 0.00000 0.35976 40 A24 -0.00865 -0.02065 0.00002 0.36274 41 A25 0.11641 0.10186 0.00001 0.39037 42 A26 0.04925 0.05374 -0.00005 0.47635 43 A27 -0.00975 -0.03062 0.000001000.00000 44 A28 -0.03439 -0.03944 0.000001000.00000 45 A29 -0.02784 -0.02670 0.000001000.00000 46 A30 -0.01913 0.00156 0.000001000.00000 47 D1 0.05843 0.05860 0.000001000.00000 48 D2 0.05695 0.05493 0.000001000.00000 49 D3 0.11485 0.08081 0.000001000.00000 50 D4 0.11337 0.07715 0.000001000.00000 51 D5 -0.05734 -0.04384 0.000001000.00000 52 D6 -0.05882 -0.04751 0.000001000.00000 53 D7 0.00006 -0.00707 0.000001000.00000 54 D8 0.00225 0.00149 0.000001000.00000 55 D9 0.01179 -0.00871 0.000001000.00000 56 D10 -0.01268 -0.00349 0.000001000.00000 57 D11 -0.01050 0.00507 0.000001000.00000 58 D12 -0.00095 -0.00513 0.000001000.00000 59 D13 -0.00288 -0.01336 0.000001000.00000 60 D14 -0.00069 -0.00479 0.000001000.00000 61 D15 0.00885 -0.01500 0.000001000.00000 62 D16 0.05906 0.04988 0.000001000.00000 63 D17 0.11593 0.10069 0.000001000.00000 64 D18 -0.05735 -0.06134 0.000001000.00000 65 D19 0.05720 0.04428 0.000001000.00000 66 D20 0.11406 0.09509 0.000001000.00000 67 D21 -0.05921 -0.06694 0.000001000.00000 68 D22 0.00098 -0.00765 0.000001000.00000 69 D23 0.00352 0.00348 0.000001000.00000 70 D24 0.01252 -0.00516 0.000001000.00000 71 D25 -0.01052 -0.00921 0.000001000.00000 72 D26 -0.00798 0.00192 0.000001000.00000 73 D27 0.00103 -0.00672 0.000001000.00000 74 D28 -0.00100 -0.02192 0.000001000.00000 75 D29 0.00154 -0.01079 0.000001000.00000 76 D30 0.01055 -0.01943 0.000001000.00000 77 D31 -0.05916 -0.04340 0.000001000.00000 78 D32 -0.05706 -0.03371 0.000001000.00000 79 D33 0.06266 0.05757 0.000001000.00000 80 D34 0.06477 0.06727 0.000001000.00000 81 D35 -0.10567 -0.09004 0.000001000.00000 82 D36 -0.10357 -0.08034 0.000001000.00000 83 D37 -0.05899 -0.05369 0.000001000.00000 84 D38 0.05765 0.05794 0.000001000.00000 85 D39 -0.11539 -0.07443 0.000001000.00000 86 D40 -0.05767 -0.05541 0.000001000.00000 87 D41 0.05897 0.05622 0.000001000.00000 88 D42 -0.11407 -0.07614 0.000001000.00000 RFO step: Lambda0=2.471063914D-08 Lambda=-3.29486275D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09526266 RMS(Int)= 0.00377418 Iteration 2 RMS(Cart)= 0.00488816 RMS(Int)= 0.00114110 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00114109 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61063 -0.00003 0.00000 0.01225 0.01249 2.62312 R2 4.04378 0.00000 0.00000 -0.05560 -0.05568 3.98810 R3 2.02942 0.00000 0.00000 0.00064 0.00064 2.03007 R4 2.03003 0.00001 0.00000 -0.00175 -0.00175 2.02827 R5 2.61037 0.00002 0.00000 -0.01730 -0.01773 2.59264 R6 2.03406 0.00000 0.00000 0.00206 0.00206 2.03613 R7 4.04399 0.00008 0.00000 -0.03623 -0.03603 4.00797 R8 2.02943 0.00000 0.00000 -0.00012 -0.00012 2.02931 R9 2.03003 0.00000 0.00000 0.00147 0.00147 2.03151 R10 2.61042 -0.00003 0.00000 -0.00100 -0.00058 2.60984 R11 2.03005 -0.00001 0.00000 0.00039 0.00039 2.03044 R12 2.02944 0.00000 0.00000 0.00082 0.00082 2.03026 R13 2.61067 -0.00001 0.00000 0.00506 0.00466 2.61532 R14 2.03406 0.00000 0.00000 0.00021 0.00021 2.03427 R15 2.03001 0.00001 0.00000 0.00007 0.00007 2.03008 R16 2.02944 0.00000 0.00000 -0.00080 -0.00080 2.02865 A1 1.80422 0.00003 0.00000 0.00182 -0.00203 1.80219 A2 2.08829 -0.00001 0.00000 -0.02417 -0.02404 2.06425 A3 2.07413 0.00001 0.00000 0.01012 0.01069 2.08483 A4 1.76398 -0.00001 0.00000 0.03549 0.03780 1.80179 A5 1.59538 -0.00001 0.00000 -0.00507 -0.00440 1.59098 A6 2.00173 0.00000 0.00000 -0.00150 -0.00196 1.99977 A7 2.12405 -0.00008 0.00000 0.02856 0.02643 2.15049 A8 2.04981 0.00003 0.00000 -0.01454 -0.01357 2.03624 A9 2.04982 0.00004 0.00000 -0.01098 -0.01023 2.03959 A10 1.80431 0.00002 0.00000 -0.01836 -0.02215 1.78216 A11 2.08818 -0.00001 0.00000 0.00791 0.00858 2.09676 A12 2.07465 -0.00001 0.00000 -0.00255 -0.00247 2.07218 A13 1.76401 0.00001 0.00000 -0.01689 -0.01518 1.74883 A14 1.59467 0.00000 0.00000 0.03342 0.03452 1.62919 A15 2.00161 0.00001 0.00000 -0.00372 -0.00388 1.99773 A16 1.80405 0.00002 0.00000 0.00609 0.00319 1.80724 A17 1.59552 -0.00003 0.00000 0.00695 0.00702 1.60254 A18 1.76366 0.00001 0.00000 0.00567 0.00768 1.77134 A19 2.07444 0.00000 0.00000 0.00496 0.00546 2.07990 A20 2.08818 -0.00001 0.00000 -0.00889 -0.00880 2.07938 A21 2.00173 0.00000 0.00000 -0.00534 -0.00559 1.99613 A22 2.12412 -0.00007 0.00000 0.00605 0.00405 2.12817 A23 2.04973 0.00004 0.00000 -0.00220 -0.00119 2.04855 A24 2.04978 0.00003 0.00000 -0.00194 -0.00134 2.04844 A25 1.80418 0.00004 0.00000 -0.00969 -0.01415 1.79003 A26 1.59547 -0.00003 0.00000 0.03653 0.03805 1.63351 A27 1.76424 -0.00001 0.00000 -0.01245 -0.01055 1.75369 A28 2.07436 0.00001 0.00000 -0.02762 -0.02762 2.04674 A29 2.08792 -0.00001 0.00000 0.01766 0.01872 2.10663 A30 2.00173 0.00000 0.00000 0.00254 0.00222 2.00395 D1 1.13102 -0.00001 0.00000 -0.07340 -0.07495 1.05608 D2 -1.63743 0.00000 0.00000 -0.07982 -0.08039 -1.71782 D3 3.07267 -0.00001 0.00000 -0.03944 -0.04105 3.03163 D4 0.30422 0.00001 0.00000 -0.04586 -0.04649 0.25773 D5 -0.60022 -0.00002 0.00000 -0.07180 -0.07200 -0.67222 D6 2.91451 0.00000 0.00000 -0.07822 -0.07744 2.83707 D7 -0.00134 0.00000 0.00000 0.16181 0.16110 0.15976 D8 -2.09806 -0.00001 0.00000 0.18162 0.18143 -1.91663 D9 2.16914 0.00000 0.00000 0.17216 0.17178 2.34092 D10 -2.17213 0.00001 0.00000 0.17276 0.17234 -1.99979 D11 2.01433 0.00000 0.00000 0.19257 0.19267 2.20700 D12 -0.00165 0.00001 0.00000 0.18311 0.18302 0.18137 D13 2.09513 0.00001 0.00000 0.17118 0.17063 2.26576 D14 -0.00159 0.00000 0.00000 0.19100 0.19096 0.18936 D15 -2.01758 0.00001 0.00000 0.18153 0.18131 -1.83627 D16 -1.12971 0.00001 0.00000 -0.06483 -0.06388 -1.19359 D17 -3.07141 0.00000 0.00000 -0.03467 -0.03352 -3.10493 D18 0.60092 0.00002 0.00000 -0.03691 -0.03696 0.56396 D19 1.63874 0.00000 0.00000 -0.05914 -0.05909 1.57965 D20 -0.30295 -0.00002 0.00000 -0.02897 -0.02873 -0.33168 D21 -2.91381 0.00001 0.00000 -0.03121 -0.03217 -2.94598 D22 -0.00137 0.00001 0.00000 0.13698 0.13621 0.13484 D23 2.09543 0.00000 0.00000 0.14517 0.14452 2.23995 D24 -2.17184 0.00000 0.00000 0.14196 0.14138 -2.03046 D25 2.16935 0.00000 0.00000 0.13124 0.13107 2.30042 D26 -2.01703 0.00000 0.00000 0.13943 0.13937 -1.87766 D27 -0.00112 -0.00001 0.00000 0.13622 0.13624 0.13512 D28 -2.09819 0.00001 0.00000 0.13302 0.13289 -1.96530 D29 -0.00139 0.00001 0.00000 0.14121 0.14120 0.13981 D30 2.01453 0.00000 0.00000 0.13800 0.13806 2.15259 D31 1.13121 -0.00003 0.00000 -0.06364 -0.06554 1.06567 D32 -1.63709 -0.00002 0.00000 -0.06890 -0.06982 -1.70691 D33 -0.60021 -0.00001 0.00000 -0.07717 -0.07766 -0.67786 D34 2.91468 0.00000 0.00000 -0.08242 -0.08194 2.83274 D35 3.07228 -0.00001 0.00000 -0.05653 -0.05797 3.01432 D36 0.30399 0.00001 0.00000 -0.06179 -0.06225 0.24174 D37 -1.12991 0.00001 0.00000 -0.07679 -0.07617 -1.20607 D38 0.60149 0.00000 0.00000 -0.04827 -0.04856 0.55293 D39 -3.07167 0.00000 0.00000 -0.06289 -0.06172 -3.13339 D40 1.63838 0.00000 0.00000 -0.07158 -0.07185 1.56653 D41 -2.91341 -0.00001 0.00000 -0.04307 -0.04425 -2.95766 D42 -0.30339 -0.00001 0.00000 -0.05768 -0.05740 -0.36079 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.307315 0.001800 NO RMS Displacement 0.095552 0.001200 NO Predicted change in Energy=-1.401236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907112 -0.522151 2.622198 2 6 0 -0.022971 -1.443462 2.077871 3 6 0 0.028299 -1.735052 0.738229 4 6 0 -1.819277 -2.729387 0.428260 5 6 0 -2.479398 -2.567662 1.630521 6 6 0 -2.798876 -1.316215 2.127701 7 1 0 -0.951139 -0.429549 3.691559 8 1 0 0.385979 -2.177862 2.751937 9 1 0 -2.436339 -3.382759 2.332369 10 1 0 -3.012041 -0.542561 1.413502 11 1 0 -3.305812 -1.213203 3.068357 12 1 0 -1.122684 0.382593 2.086500 13 1 0 0.709337 -2.481486 0.374628 14 1 0 -0.199314 -0.957895 0.031189 15 1 0 -2.066617 -2.085673 -0.395712 16 1 0 -1.488762 -3.710387 0.140742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388096 0.000000 3 C 2.428057 1.371967 0.000000 4 C 3.243039 2.757088 2.120924 0.000000 5 C 2.763986 2.738244 2.788900 1.381067 0.000000 6 C 2.110412 2.779266 3.177888 2.417595 1.383969 7 H 1.074265 2.119788 3.374284 4.085589 3.339907 8 H 2.104826 1.077473 2.092615 3.250663 3.101596 9 H 3.256626 3.106442 3.366104 2.105538 1.076489 10 H 2.427363 3.191793 3.334920 2.678730 2.105193 11 H 2.535818 3.436732 4.100990 3.388025 2.141236 12 H 1.073315 2.131647 2.761704 3.594360 3.279114 13 H 3.391677 2.124807 1.073864 2.541303 3.428224 14 H 2.721062 2.110872 1.075028 2.433132 3.216830 15 H 3.591217 3.272238 2.407786 1.074465 2.123281 16 H 4.081763 3.322644 2.561330 1.074368 2.122880 6 7 8 9 10 6 C 0.000000 7 H 2.577976 0.000000 8 H 3.357887 2.393192 0.000000 9 H 2.108061 3.574166 3.097304 0.000000 10 H 1.074272 3.074025 4.001519 3.040143 0.000000 11 H 1.073513 2.558707 3.828839 2.450436 1.809588 12 H 2.386894 1.806991 3.045455 3.995499 2.208734 13 H 4.091293 4.239063 2.418335 3.813177 4.322886 14 H 3.358791 3.773950 3.038644 4.022396 3.161443 15 H 2.737861 4.548937 3.991419 3.043280 2.558960 16 H 3.375864 4.864281 3.561127 2.410077 3.738370 11 12 13 14 15 11 H 0.000000 12 H 2.876918 0.000000 13 H 4.998614 3.806541 0.000000 14 H 4.352000 2.621798 1.806911 0.000000 15 H 3.781083 3.625565 2.907923 2.222825 0.000000 16 H 4.255412 4.546698 2.529138 3.041527 1.805933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143708 1.152302 -0.105819 2 6 0 1.361918 -0.121366 0.401099 3 6 0 0.965663 -1.265243 -0.244518 4 6 0 -1.147446 -1.142889 -0.109899 5 6 0 -1.365934 0.116688 0.412665 6 6 0 -0.959062 1.263472 -0.246664 7 1 0 1.393777 1.995316 0.511301 8 1 0 1.536005 -0.196433 1.461762 9 1 0 -1.537101 0.189807 1.472940 10 1 0 -0.956000 1.238921 -1.320651 11 1 0 -1.132458 2.232557 0.181401 12 1 0 1.245212 1.325183 -1.160245 13 1 0 1.129882 -2.224708 0.208961 14 1 0 0.959521 -1.276134 -1.319473 15 1 0 -1.257994 -1.297532 -1.167415 16 1 0 -1.373926 -2.004760 0.490228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143263 3.8441268 2.4100673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5963861927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601504566 A.U. after 14 cycles Convg = 0.6814D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558138 -0.002391469 -0.004210812 2 6 0.005876388 0.002988246 0.009167365 3 6 0.002231756 0.003032726 -0.003846720 4 6 -0.004553332 -0.000682964 -0.000397920 5 6 -0.004984413 -0.003636208 0.000311889 6 6 0.001942002 -0.001695024 -0.002443925 7 1 -0.000868920 0.000687671 -0.000055419 8 1 -0.000686585 -0.000206799 -0.000199454 9 1 0.000740125 0.000348381 0.000523809 10 1 -0.000402462 0.001970647 0.000925805 11 1 0.000338370 -0.001213082 0.000311161 12 1 0.000106040 0.000470777 -0.000926596 13 1 -0.000186830 -0.000483083 0.000807233 14 1 -0.001024732 -0.000584617 -0.000413205 15 1 0.001667848 0.001471250 0.000649765 16 1 -0.000753393 -0.000076450 -0.000202975 ------------------------------------------------------------------- Cartesian Forces: Max 0.009167365 RMS 0.002377186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005357969 RMS 0.001425826 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09173 0.00214 0.01071 0.01383 0.01573 Eigenvalues --- 0.01690 0.02213 0.02533 0.02726 0.03143 Eigenvalues --- 0.03187 0.03542 0.04017 0.04794 0.05272 Eigenvalues --- 0.05529 0.05742 0.05919 0.06156 0.06677 Eigenvalues --- 0.07044 0.08230 0.08795 0.10190 0.12729 Eigenvalues --- 0.13017 0.13248 0.18727 0.27398 0.34916 Eigenvalues --- 0.35112 0.35150 0.35271 0.35374 0.35540 Eigenvalues --- 0.35699 0.35798 0.35917 0.35976 0.36287 Eigenvalues --- 0.38956 0.475971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.60044 -0.59330 -0.18002 0.16952 -0.16852 R13 A16 A25 A10 D17 1 0.16702 -0.10708 0.10195 -0.10135 0.09864 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05048 0.16952 0.00158 -0.09173 2 R2 -0.61431 -0.59330 -0.00149 0.00214 3 R3 0.00322 -0.00118 -0.00114 0.01071 4 R4 0.00426 -0.00155 0.00000 0.01383 5 R5 -0.04883 -0.18002 0.00125 0.01573 6 R6 0.00005 -0.00005 0.00020 0.01690 7 R7 0.61827 0.60044 0.00150 0.02213 8 R8 -0.00361 0.00083 -0.00068 0.02533 9 R9 -0.00358 0.00130 -0.00034 0.02726 10 R10 -0.04902 -0.16852 0.00111 0.03143 11 R11 -0.00357 0.00100 -0.00051 0.03187 12 R12 -0.00361 0.00027 -0.00055 0.03542 13 R13 0.04769 0.16702 0.00097 0.04017 14 R14 0.00006 -0.00002 -0.00119 0.04794 15 R15 0.00373 -0.00121 0.00008 0.05272 16 R16 0.00375 -0.00137 0.00059 0.05529 17 A1 0.11764 0.09712 -0.00263 0.05742 18 A2 -0.02774 -0.02975 -0.00259 0.05919 19 A3 -0.03800 -0.03653 -0.00015 0.06156 20 A4 -0.00913 -0.02377 -0.00279 0.06677 21 A5 0.04739 0.04608 -0.00002 0.07044 22 A6 -0.02080 0.00067 0.00411 0.08230 23 A7 -0.00976 -0.00693 0.00154 0.08795 24 A8 -0.00282 -0.01947 0.00205 0.10190 25 A9 0.01273 0.02607 0.00065 0.12729 26 A10 -0.11693 -0.10135 -0.00055 0.13017 27 A11 0.02940 0.03515 -0.00101 0.13248 28 A12 0.03221 0.04344 -0.00889 0.18727 29 A13 0.00793 0.00135 0.00487 0.27398 30 A14 -0.04670 -0.05288 -0.00028 0.34916 31 A15 0.01865 -0.00074 -0.00014 0.35112 32 A16 -0.11701 -0.10708 0.00046 0.35150 33 A17 -0.05389 -0.04159 -0.00007 0.35271 34 A18 0.01975 0.01092 0.00003 0.35374 35 A19 0.04067 0.04352 -0.00194 0.35540 36 A20 0.02214 0.03052 0.00085 0.35699 37 A21 0.01922 0.00001 0.00011 0.35798 38 A22 0.00982 0.00960 0.00044 0.35917 39 A23 0.00362 0.01410 0.00046 0.35976 40 A24 -0.01315 -0.02517 0.00190 0.36287 41 A25 0.11491 0.10195 0.00153 0.38956 42 A26 0.05084 0.05618 -0.00184 0.47597 43 A27 -0.00839 -0.03106 0.000001000.00000 44 A28 -0.03390 -0.04041 0.000001000.00000 45 A29 -0.02973 -0.02773 0.000001000.00000 46 A30 -0.01985 0.00151 0.000001000.00000 47 D1 0.05997 0.05637 0.000001000.00000 48 D2 0.05673 0.05215 0.000001000.00000 49 D3 0.11590 0.07916 0.000001000.00000 50 D4 0.11266 0.07494 0.000001000.00000 51 D5 -0.05582 -0.04584 0.000001000.00000 52 D6 -0.05906 -0.05006 0.000001000.00000 53 D7 0.00651 0.00298 0.000001000.00000 54 D8 0.00473 0.00897 0.000001000.00000 55 D9 0.01448 -0.00090 0.000001000.00000 56 D10 -0.01025 0.00395 0.000001000.00000 57 D11 -0.01203 0.00994 0.000001000.00000 58 D12 -0.00228 0.00007 0.000001000.00000 59 D13 -0.00028 -0.00600 0.000001000.00000 60 D14 -0.00206 -0.00001 0.000001000.00000 61 D15 0.00769 -0.00988 0.000001000.00000 62 D16 0.05484 0.04541 0.000001000.00000 63 D17 0.11321 0.09864 0.000001000.00000 64 D18 -0.06009 -0.06391 0.000001000.00000 65 D19 0.05505 0.04076 0.000001000.00000 66 D20 0.11342 0.09399 0.000001000.00000 67 D21 -0.05988 -0.06856 0.000001000.00000 68 D22 -0.00625 -0.00951 0.000001000.00000 69 D23 -0.00088 0.00429 0.000001000.00000 70 D24 0.00856 -0.00424 0.000001000.00000 71 D25 -0.01371 -0.00759 0.000001000.00000 72 D26 -0.00834 0.00621 0.000001000.00000 73 D27 0.00110 -0.00232 0.000001000.00000 74 D28 -0.00398 -0.02018 0.000001000.00000 75 D29 0.00139 -0.00638 0.000001000.00000 76 D30 0.01083 -0.01491 0.000001000.00000 77 D31 -0.05890 -0.04577 0.000001000.00000 78 D32 -0.05697 -0.03603 0.000001000.00000 79 D33 0.06282 0.05423 0.000001000.00000 80 D34 0.06475 0.06397 0.000001000.00000 81 D35 -0.10511 -0.09202 0.000001000.00000 82 D36 -0.10317 -0.08228 0.000001000.00000 83 D37 -0.05717 -0.05443 0.000001000.00000 84 D38 0.05651 0.05605 0.000001000.00000 85 D39 -0.11539 -0.07593 0.000001000.00000 86 D40 -0.05575 -0.05630 0.000001000.00000 87 D41 0.05793 0.05418 0.000001000.00000 88 D42 -0.11397 -0.07780 0.000001000.00000 RFO step: Lambda0=2.711691893D-05 Lambda=-2.09836298D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05072567 RMS(Int)= 0.00116892 Iteration 2 RMS(Cart)= 0.00147330 RMS(Int)= 0.00033575 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00033575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62312 -0.00236 0.00000 -0.01168 -0.01148 2.61164 R2 3.98810 0.00157 0.00000 0.06088 0.06083 4.04893 R3 2.03007 0.00004 0.00000 -0.00019 -0.00019 2.02987 R4 2.02827 0.00084 0.00000 0.00162 0.00162 2.02989 R5 2.59264 0.00394 0.00000 0.01944 0.01922 2.61186 R6 2.03613 -0.00024 0.00000 -0.00232 -0.00232 2.03381 R7 4.00797 0.00528 0.00000 0.04221 0.04230 4.05026 R8 2.02931 -0.00006 0.00000 -0.00033 -0.00033 2.02898 R9 2.03151 0.00007 0.00000 -0.00108 -0.00108 2.03043 R10 2.60984 -0.00049 0.00000 0.00297 0.00319 2.61303 R11 2.03044 0.00000 0.00000 -0.00081 -0.00081 2.02963 R12 2.03026 -0.00011 0.00000 -0.00042 -0.00042 2.02985 R13 2.61532 -0.00126 0.00000 -0.00530 -0.00556 2.60976 R14 2.03427 0.00011 0.00000 -0.00044 -0.00044 2.03383 R15 2.03008 0.00088 0.00000 0.00057 0.00057 2.03065 R16 2.02865 0.00000 0.00000 0.00075 0.00075 2.02939 A1 1.80219 0.00206 0.00000 0.00891 0.00815 1.81035 A2 2.06425 -0.00052 0.00000 0.01700 0.01695 2.08119 A3 2.08483 0.00027 0.00000 -0.00616 -0.00595 2.07888 A4 1.80179 -0.00094 0.00000 -0.03086 -0.03023 1.77156 A5 1.59098 -0.00088 0.00000 -0.00109 -0.00111 1.58987 A6 1.99977 0.00008 0.00000 0.00038 0.00014 1.99991 A7 2.15049 -0.00536 0.00000 -0.03015 -0.03068 2.11981 A8 2.03624 0.00236 0.00000 0.01595 0.01622 2.05245 A9 2.03959 0.00239 0.00000 0.01034 0.01044 2.05003 A10 1.78216 0.00143 0.00000 0.02305 0.02199 1.80415 A11 2.09676 -0.00046 0.00000 -0.00124 -0.00107 2.09569 A12 2.07218 0.00022 0.00000 -0.00037 -0.00027 2.07191 A13 1.74883 -0.00007 0.00000 0.00579 0.00603 1.75486 A14 1.62919 -0.00181 0.00000 -0.03722 -0.03676 1.59243 A15 1.99773 0.00042 0.00000 0.00471 0.00458 2.00231 A16 1.80724 0.00135 0.00000 0.00329 0.00283 1.81007 A17 1.60254 -0.00234 0.00000 -0.02377 -0.02399 1.57854 A18 1.77134 0.00054 0.00000 0.00429 0.00483 1.77617 A19 2.07990 0.00045 0.00000 0.00157 0.00173 2.08163 A20 2.07938 -0.00063 0.00000 0.00148 0.00133 2.08070 A21 1.99613 0.00039 0.00000 0.00504 0.00499 2.00113 A22 2.12817 -0.00457 0.00000 -0.01005 -0.01058 2.11758 A23 2.04855 0.00223 0.00000 0.00345 0.00378 2.05233 A24 2.04844 0.00189 0.00000 0.00414 0.00421 2.05265 A25 1.79003 0.00283 0.00000 0.01596 0.01457 1.80460 A26 1.63351 -0.00179 0.00000 -0.03235 -0.03175 1.60176 A27 1.75369 -0.00063 0.00000 0.00337 0.00384 1.75753 A28 2.04674 0.00045 0.00000 0.02044 0.02045 2.06720 A29 2.10663 -0.00080 0.00000 -0.01260 -0.01222 2.09442 A30 2.00395 0.00007 0.00000 -0.00157 -0.00177 2.00218 D1 1.05608 -0.00083 0.00000 0.03262 0.03200 1.08808 D2 -1.71782 0.00046 0.00000 0.04184 0.04150 -1.67632 D3 3.03163 -0.00083 0.00000 0.00888 0.00842 3.04005 D4 0.25773 0.00046 0.00000 0.01810 0.01792 0.27565 D5 -0.67222 -0.00112 0.00000 0.03052 0.03037 -0.64186 D6 2.83707 0.00016 0.00000 0.03974 0.03986 2.87693 D7 0.15976 -0.00077 0.00000 -0.08424 -0.08463 0.07513 D8 -1.91663 -0.00127 0.00000 -0.09931 -0.09939 -2.01603 D9 2.34092 -0.00081 0.00000 -0.09057 -0.09081 2.25012 D10 -1.99979 -0.00068 0.00000 -0.09357 -0.09376 -2.09355 D11 2.20700 -0.00118 0.00000 -0.10864 -0.10852 2.09848 D12 0.18137 -0.00073 0.00000 -0.09991 -0.09993 0.08144 D13 2.26576 -0.00040 0.00000 -0.08951 -0.08981 2.17595 D14 0.18936 -0.00090 0.00000 -0.10457 -0.10457 0.08479 D15 -1.83627 -0.00045 0.00000 -0.09584 -0.09598 -1.93225 D16 -1.19359 0.00162 0.00000 0.03561 0.03564 -1.15795 D17 -3.10493 0.00091 0.00000 0.01306 0.01323 -3.09169 D18 0.56396 0.00040 0.00000 0.00518 0.00506 0.56902 D19 1.57965 0.00032 0.00000 0.02744 0.02730 1.60695 D20 -0.33168 -0.00039 0.00000 0.00489 0.00489 -0.32679 D21 -2.94598 -0.00089 0.00000 -0.00299 -0.00329 -2.94927 D22 0.13484 -0.00024 0.00000 -0.06268 -0.06311 0.07173 D23 2.23995 -0.00023 0.00000 -0.06755 -0.06787 2.17208 D24 -2.03046 -0.00032 0.00000 -0.06750 -0.06785 -2.09831 D25 2.30042 -0.00024 0.00000 -0.05347 -0.05360 2.24682 D26 -1.87766 -0.00023 0.00000 -0.05834 -0.05836 -1.93602 D27 0.13512 -0.00032 0.00000 -0.05829 -0.05833 0.07678 D28 -1.96530 -0.00023 0.00000 -0.05622 -0.05627 -2.02156 D29 0.13981 -0.00022 0.00000 -0.06109 -0.06102 0.07879 D30 2.15259 -0.00031 0.00000 -0.06105 -0.06100 2.09159 D31 1.06567 -0.00138 0.00000 0.02594 0.02521 1.09088 D32 -1.70691 -0.00046 0.00000 0.03247 0.03200 -1.67491 D33 -0.67786 0.00045 0.00000 0.05182 0.05157 -0.62629 D34 2.83274 0.00136 0.00000 0.05834 0.05836 2.89110 D35 3.01432 -0.00008 0.00000 0.03427 0.03385 3.04817 D36 0.24174 0.00084 0.00000 0.04080 0.04064 0.28237 D37 -1.20607 0.00106 0.00000 0.04497 0.04485 -1.16123 D38 0.55293 0.00071 0.00000 0.02278 0.02259 0.57552 D39 -3.13339 0.00019 0.00000 0.03510 0.03537 -3.09802 D40 1.56653 0.00021 0.00000 0.03830 0.03797 1.60450 D41 -2.95766 -0.00015 0.00000 0.01611 0.01572 -2.94194 D42 -0.36079 -0.00066 0.00000 0.02844 0.02850 -0.33229 Item Value Threshold Converged? Maximum Force 0.005358 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.172643 0.001800 NO RMS Displacement 0.050641 0.001200 NO Predicted change in Energy=-1.195422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892508 -0.498968 2.590055 2 6 0 0.001091 -1.434919 2.104812 3 6 0 0.049913 -1.756925 0.761593 4 6 0 -1.839164 -2.706650 0.410625 5 6 0 -2.496183 -2.586785 1.621396 6 6 0 -2.808999 -1.349534 2.149219 7 1 0 -0.965792 -0.343833 3.650427 8 1 0 0.400138 -2.151429 2.801722 9 1 0 -2.446440 -3.420510 2.300185 10 1 0 -3.045624 -0.549294 1.472219 11 1 0 -3.283727 -1.280060 3.109993 12 1 0 -1.116999 0.366787 1.995141 13 1 0 0.720951 -2.520219 0.415326 14 1 0 -0.173374 -0.993431 0.039321 15 1 0 -2.054439 -2.006835 -0.375164 16 1 0 -1.535570 -3.680108 0.072980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382023 0.000000 3 C 2.411201 1.382139 0.000000 4 C 3.243445 2.806084 2.143307 0.000000 5 C 2.805183 2.792287 2.812567 1.382755 0.000000 6 C 2.142601 2.811738 3.203881 2.409368 1.381028 7 H 1.074162 2.124678 3.372513 4.103900 3.389674 8 H 2.108641 1.076248 2.107230 3.322663 3.157749 9 H 3.321767 3.157713 3.371432 2.109222 1.076255 10 H 2.426520 3.235271 3.397897 2.690113 2.115539 11 H 2.568729 3.438663 4.105549 3.377649 2.131590 12 H 1.074174 2.123275 2.719095 3.532453 3.281070 13 H 3.379076 2.133175 1.073690 2.566898 3.436420 14 H 2.695904 2.119341 1.074457 2.418230 3.230662 15 H 3.523674 3.271479 2.404781 1.074034 2.125496 16 H 4.107171 3.395665 2.585842 1.074148 2.125024 6 7 8 9 10 6 C 0.000000 7 H 2.581176 0.000000 8 H 3.371551 2.419395 0.000000 9 H 2.107885 3.671704 3.156756 0.000000 10 H 1.074572 3.018692 4.025877 3.047692 0.000000 11 H 1.073909 2.557618 3.798049 2.436876 1.809148 12 H 2.415029 1.807710 3.048555 4.025429 2.198237 13 H 4.103344 4.248251 2.435941 3.794150 4.380485 14 H 3.394849 3.753664 3.049711 4.021075 3.240412 15 H 2.715495 4.489556 4.017271 3.051169 2.553369 16 H 3.371048 4.924785 3.678295 2.420231 3.747015 11 12 13 14 15 11 H 0.000000 12 H 2.941038 0.000000 13 H 4.983640 3.769440 0.000000 14 H 4.380123 2.562392 1.808945 0.000000 15 H 3.766387 3.482990 2.931080 2.176509 0.000000 16 H 4.247321 4.499696 2.560162 3.012464 1.808287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125663 1.167602 -0.144164 2 6 0 1.394859 -0.067767 0.413855 3 6 0 1.015015 -1.240105 -0.211965 4 6 0 -1.125969 -1.166941 -0.144133 5 6 0 -1.394081 0.068912 0.415146 6 6 0 -1.014648 1.238870 -0.212920 7 1 0 1.351732 2.056474 0.414964 8 1 0 1.575600 -0.107231 1.474083 9 1 0 -1.573828 0.107729 1.475575 10 1 0 -1.012551 1.265618 -1.287157 11 1 0 -1.197880 2.185736 0.259469 12 1 0 1.184276 1.283347 -1.210474 13 1 0 1.194464 -2.186145 0.263025 14 1 0 1.003180 -1.271525 -1.285897 15 1 0 -1.172017 -1.281629 -1.211033 16 1 0 -1.358003 -2.055804 0.412532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5419860 3.7407865 2.3765424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6969856142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602566553 A.U. after 12 cycles Convg = 0.8432D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798588 0.000351571 0.000742384 2 6 -0.001012483 -0.001226054 -0.002380949 3 6 0.000121046 -0.000065887 0.001007713 4 6 0.000077436 -0.000764058 0.000554197 5 6 0.001736408 0.001158736 -0.000937970 6 6 -0.000296760 0.000320641 0.000530895 7 1 0.000039180 0.000497434 -0.000062663 8 1 0.000016543 -0.000008144 -0.000013314 9 1 -0.000175137 0.000002190 -0.000071822 10 1 -0.000197869 0.000141657 0.000385243 11 1 0.000362578 -0.000166424 0.000158038 12 1 -0.000355130 -0.000430583 -0.000369805 13 1 0.000114673 -0.000179933 0.000358205 14 1 0.000774476 0.000156797 0.000180106 15 1 -0.000556223 0.000018560 0.000392711 16 1 0.000149851 0.000193499 -0.000472968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380949 RMS 0.000643217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001619125 RMS 0.000417914 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 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09101 -0.00073 0.01072 0.01385 0.01544 Eigenvalues --- 0.01688 0.02259 0.02536 0.02732 0.03142 Eigenvalues --- 0.03226 0.03547 0.04094 0.04837 0.05264 Eigenvalues --- 0.05522 0.05805 0.05985 0.06156 0.06747 Eigenvalues --- 0.07061 0.08343 0.08833 0.10231 0.12658 Eigenvalues --- 0.13004 0.13170 0.19142 0.27568 0.34916 Eigenvalues --- 0.35115 0.35155 0.35273 0.35376 0.35561 Eigenvalues --- 0.35702 0.35799 0.35917 0.35977 0.36308 Eigenvalues --- 0.39032 0.476271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.60060 -0.59169 -0.17658 0.16806 -0.16794 R13 A16 A25 D17 A1 1 0.16776 -0.10572 0.10553 0.10243 0.09891 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04954 0.16806 0.00091 -0.09101 2 R2 -0.61593 -0.59169 -0.00141 -0.00073 3 R3 0.00313 -0.00115 0.00006 0.01072 4 R4 0.00418 -0.00147 0.00002 0.01385 5 R5 -0.04904 -0.17658 -0.00001 0.01544 6 R6 -0.00001 -0.00027 0.00005 0.01688 7 R7 0.61545 0.60060 -0.00019 0.02259 8 R8 -0.00369 0.00071 -0.00001 0.02536 9 R9 -0.00366 0.00140 0.00017 0.02732 10 R10 -0.04920 -0.16794 -0.00008 0.03142 11 R11 -0.00366 0.00106 -0.00055 0.03226 12 R12 -0.00369 0.00031 -0.00029 0.03547 13 R13 0.04856 0.16776 0.00062 0.04094 14 R14 -0.00001 -0.00006 0.00049 0.04837 15 R15 0.00364 -0.00119 0.00015 0.05264 16 R16 0.00367 -0.00120 -0.00002 0.05522 17 A1 0.11729 0.09891 0.00039 0.05805 18 A2 -0.02641 -0.02749 0.00046 0.05985 19 A3 -0.03659 -0.03706 -0.00013 0.06156 20 A4 -0.01076 -0.02735 0.00056 0.06747 21 A5 0.04841 0.04882 -0.00072 0.07061 22 A6 -0.01945 0.00123 -0.00063 0.08343 23 A7 -0.00536 -0.00681 -0.00063 0.08833 24 A8 -0.00559 -0.01956 -0.00045 0.10231 25 A9 0.01087 0.02462 -0.00023 0.12658 26 A10 -0.11640 -0.09629 -0.00019 0.13004 27 A11 0.02876 0.03472 0.00043 0.13170 28 A12 0.03200 0.04387 0.00224 0.19142 29 A13 0.00940 0.00181 -0.00171 0.27568 30 A14 -0.04874 -0.06015 0.00000 0.34916 31 A15 0.01847 -0.00131 -0.00028 0.35115 32 A16 -0.11688 -0.10572 -0.00007 0.35155 33 A17 -0.05389 -0.04522 0.00003 0.35273 34 A18 0.01970 0.01268 0.00005 0.35376 35 A19 0.03666 0.04126 0.00059 0.35561 36 A20 0.02395 0.03086 -0.00029 0.35702 37 A21 0.01880 -0.00022 0.00009 0.35799 38 A22 0.00529 0.00273 0.00005 0.35917 39 A23 0.00579 0.01651 -0.00015 0.35977 40 A24 -0.01109 -0.02245 -0.00065 0.36308 41 A25 0.11616 0.10553 -0.00025 0.39032 42 A26 0.04959 0.05357 0.00005 0.47627 43 A27 -0.00955 -0.03083 0.000001000.00000 44 A28 -0.03340 -0.03891 0.000001000.00000 45 A29 -0.02889 -0.02865 0.000001000.00000 46 A30 -0.01908 0.00143 0.000001000.00000 47 D1 0.05952 0.05405 0.000001000.00000 48 D2 0.05742 0.05407 0.000001000.00000 49 D3 0.11547 0.07593 0.000001000.00000 50 D4 0.11337 0.07595 0.000001000.00000 51 D5 -0.05666 -0.05137 0.000001000.00000 52 D6 -0.05876 -0.05135 0.000001000.00000 53 D7 0.00333 -0.00385 0.000001000.00000 54 D8 0.00366 0.00288 0.000001000.00000 55 D9 0.01329 -0.00676 0.000001000.00000 56 D10 -0.01109 -0.00230 0.000001000.00000 57 D11 -0.01077 0.00443 0.000001000.00000 58 D12 -0.00113 -0.00521 0.000001000.00000 59 D13 -0.00119 -0.01178 0.000001000.00000 60 D14 -0.00087 -0.00505 0.000001000.00000 61 D15 0.00877 -0.01469 0.000001000.00000 62 D16 0.05818 0.05282 0.000001000.00000 63 D17 0.11541 0.10243 0.000001000.00000 64 D18 -0.05807 -0.06119 0.000001000.00000 65 D19 0.05689 0.04369 0.000001000.00000 66 D20 0.11412 0.09331 0.000001000.00000 67 D21 -0.05936 -0.07031 0.000001000.00000 68 D22 -0.00252 -0.00913 0.000001000.00000 69 D23 0.00240 0.00476 0.000001000.00000 70 D24 0.01120 -0.00469 0.000001000.00000 71 D25 -0.01241 -0.00780 0.000001000.00000 72 D26 -0.00749 0.00610 0.000001000.00000 73 D27 0.00131 -0.00336 0.000001000.00000 74 D28 -0.00301 -0.02195 0.000001000.00000 75 D29 0.00192 -0.00805 0.000001000.00000 76 D30 0.01072 -0.01751 0.000001000.00000 77 D31 -0.06010 -0.04924 0.000001000.00000 78 D32 -0.05772 -0.03496 0.000001000.00000 79 D33 0.06253 0.05481 0.000001000.00000 80 D34 0.06490 0.06909 0.000001000.00000 81 D35 -0.10596 -0.09260 0.000001000.00000 82 D36 -0.10358 -0.07832 0.000001000.00000 83 D37 -0.05844 -0.04962 0.000001000.00000 84 D38 0.05764 0.06308 0.000001000.00000 85 D39 -0.11519 -0.07235 0.000001000.00000 86 D40 -0.05734 -0.05587 0.000001000.00000 87 D41 0.05874 0.05684 0.000001000.00000 88 D42 -0.11408 -0.07860 0.000001000.00000 RFO step: Lambda0=9.172110799D-06 Lambda=-1.85543466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12401542 RMS(Int)= 0.01004401 Iteration 2 RMS(Cart)= 0.01110901 RMS(Int)= 0.00191432 Iteration 3 RMS(Cart)= 0.00008027 RMS(Int)= 0.00191292 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00191292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 0.00100 0.00000 0.00006 -0.00075 2.61089 R2 4.04893 -0.00119 0.00000 -0.04562 -0.04553 4.00339 R3 2.02987 0.00001 0.00000 -0.00120 -0.00120 2.02868 R4 2.02989 -0.00007 0.00000 0.00023 0.00023 2.03012 R5 2.61186 -0.00162 0.00000 -0.00999 -0.00930 2.60257 R6 2.03381 0.00000 0.00000 0.00154 0.00154 2.03535 R7 4.05026 -0.00028 0.00000 -0.05974 -0.05964 3.99063 R8 2.02898 0.00008 0.00000 0.00212 0.00212 2.03110 R9 2.03043 -0.00017 0.00000 -0.00108 -0.00108 2.02935 R10 2.61303 -0.00046 0.00000 -0.00563 -0.00646 2.60657 R11 2.02963 -0.00016 0.00000 0.00098 0.00098 2.03061 R12 2.02985 0.00002 0.00000 -0.00101 -0.00101 2.02884 R13 2.60976 0.00027 0.00000 -0.00350 -0.00285 2.60692 R14 2.03383 -0.00006 0.00000 0.00154 0.00154 2.03537 R15 2.03065 -0.00009 0.00000 -0.00208 -0.00208 2.02857 R16 2.02939 -0.00003 0.00000 -0.00022 -0.00022 2.02917 A1 1.81035 -0.00028 0.00000 -0.01202 -0.01933 1.79102 A2 2.08119 0.00007 0.00000 0.01728 0.01899 2.10019 A3 2.07888 0.00011 0.00000 -0.00577 -0.00620 2.07268 A4 1.77156 0.00002 0.00000 -0.02095 -0.01806 1.75349 A5 1.58987 -0.00001 0.00000 0.00275 0.00532 1.59518 A6 1.99991 -0.00003 0.00000 0.00379 0.00315 2.00306 A7 2.11981 0.00121 0.00000 0.02193 0.01834 2.13815 A8 2.05245 -0.00066 0.00000 -0.01611 -0.01511 2.03735 A9 2.05003 -0.00041 0.00000 -0.00112 0.00076 2.05079 A10 1.80415 -0.00055 0.00000 -0.00345 -0.00828 1.79587 A11 2.09569 0.00004 0.00000 -0.02374 -0.02394 2.07175 A12 2.07191 -0.00022 0.00000 -0.00885 -0.00838 2.06353 A13 1.75486 0.00025 0.00000 0.03110 0.03462 1.78948 A14 1.59243 0.00068 0.00000 0.04613 0.04612 1.63854 A15 2.00231 0.00002 0.00000 -0.00242 -0.00455 1.99776 A16 1.81007 -0.00045 0.00000 -0.01304 -0.01970 1.79037 A17 1.57854 0.00066 0.00000 0.06910 0.07141 1.64996 A18 1.77617 -0.00018 0.00000 -0.03744 -0.03436 1.74182 A19 2.08163 -0.00033 0.00000 -0.02576 -0.02594 2.05569 A20 2.08070 0.00038 0.00000 0.01817 0.01934 2.10004 A21 2.00113 -0.00006 0.00000 -0.00153 -0.00146 1.99967 A22 2.11758 0.00134 0.00000 0.03502 0.03196 2.14954 A23 2.05233 -0.00064 0.00000 -0.01472 -0.01374 2.03859 A24 2.05265 -0.00058 0.00000 -0.01766 -0.01619 2.03647 A25 1.80460 -0.00067 0.00000 -0.01030 -0.01592 1.78868 A26 1.60176 0.00026 0.00000 -0.01433 -0.01343 1.58833 A27 1.75753 0.00007 0.00000 0.00832 0.01168 1.76921 A28 2.06720 0.00012 0.00000 0.02930 0.03037 2.09756 A29 2.09442 0.00017 0.00000 -0.01676 -0.01666 2.07776 A30 2.00218 -0.00010 0.00000 -0.00330 -0.00369 1.99849 D1 1.08808 0.00051 0.00000 0.11587 0.11507 1.20316 D2 -1.67632 0.00020 0.00000 0.10245 0.10318 -1.57314 D3 3.04005 0.00037 0.00000 0.08977 0.08793 3.12798 D4 0.27565 0.00006 0.00000 0.07635 0.07604 0.35169 D5 -0.64186 0.00066 0.00000 0.12177 0.12229 -0.51957 D6 2.87693 0.00035 0.00000 0.10835 0.11039 2.98732 D7 0.07513 -0.00019 0.00000 -0.20345 -0.20196 -0.12683 D8 -2.01603 -0.00028 0.00000 -0.22804 -0.22714 -2.24317 D9 2.25012 -0.00024 0.00000 -0.22247 -0.22170 2.02842 D10 -2.09355 -0.00016 0.00000 -0.20857 -0.20770 -2.30125 D11 2.09848 -0.00024 0.00000 -0.23315 -0.23287 1.86561 D12 0.08144 -0.00021 0.00000 -0.22758 -0.22743 -0.14599 D13 2.17595 -0.00013 0.00000 -0.21064 -0.21002 1.96593 D14 0.08479 -0.00021 0.00000 -0.23522 -0.23519 -0.15040 D15 -1.93225 -0.00018 0.00000 -0.22966 -0.22975 -2.16200 D16 -1.15795 -0.00015 0.00000 0.07236 0.07575 -1.08220 D17 -3.09169 -0.00008 0.00000 0.04722 0.04988 -3.04182 D18 0.56902 0.00026 0.00000 0.12214 0.12272 0.69174 D19 1.60695 0.00011 0.00000 0.08266 0.08450 1.69145 D20 -0.32679 0.00017 0.00000 0.05752 0.05863 -0.26816 D21 -2.94927 0.00052 0.00000 0.13244 0.13147 -2.81780 D22 0.07173 -0.00007 0.00000 -0.18733 -0.18608 -0.11436 D23 2.17208 -0.00029 0.00000 -0.19627 -0.19575 1.97633 D24 -2.09831 -0.00022 0.00000 -0.18568 -0.18546 -2.28377 D25 2.24682 -0.00014 0.00000 -0.20181 -0.20131 2.04551 D26 -1.93602 -0.00036 0.00000 -0.21074 -0.21097 -2.14699 D27 0.07678 -0.00029 0.00000 -0.20015 -0.20069 -0.12391 D28 -2.02156 0.00006 0.00000 -0.19079 -0.18941 -2.21098 D29 0.07879 -0.00016 0.00000 -0.19973 -0.19908 -0.12029 D30 2.09159 -0.00009 0.00000 -0.18914 -0.18880 1.90279 D31 1.09088 0.00048 0.00000 0.10867 0.10727 1.19816 D32 -1.67491 0.00025 0.00000 0.10501 0.10510 -1.56981 D33 -0.62629 0.00007 0.00000 0.04260 0.04295 -0.58335 D34 2.89110 -0.00015 0.00000 0.03894 0.04077 2.93187 D35 3.04817 0.00012 0.00000 0.06176 0.05979 3.10795 D36 0.28237 -0.00010 0.00000 0.05809 0.05761 0.33998 D37 -1.16123 -0.00013 0.00000 0.08338 0.08641 -1.07482 D38 0.57552 -0.00018 0.00000 0.07007 0.07056 0.64608 D39 -3.09802 0.00018 0.00000 0.08829 0.09067 -3.00734 D40 1.60450 0.00009 0.00000 0.08766 0.08907 1.69357 D41 -2.94194 0.00004 0.00000 0.07435 0.07322 -2.86872 D42 -0.33229 0.00039 0.00000 0.09256 0.09334 -0.23895 Item Value Threshold Converged? Maximum Force 0.001619 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.376773 0.001800 NO RMS Displacement 0.129324 0.001200 NO Predicted change in Energy=-1.890039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926726 -0.457438 2.503733 2 6 0 -0.039320 -1.438641 2.105447 3 6 0 0.076258 -1.844060 0.794337 4 6 0 -1.842697 -2.616117 0.368861 5 6 0 -2.463588 -2.573001 1.599798 6 6 0 -2.806639 -1.395324 2.231044 7 1 0 -0.996773 -0.177083 3.537638 8 1 0 0.309273 -2.114983 2.867752 9 1 0 -2.366251 -3.445569 2.223679 10 1 0 -3.161709 -0.559644 1.658412 11 1 0 -3.173156 -1.432023 3.239679 12 1 0 -1.184100 0.319832 1.808235 13 1 0 0.718017 -2.675396 0.565755 14 1 0 0.026005 -1.096397 0.025114 15 1 0 -2.087173 -1.848815 -0.342577 16 1 0 -1.568147 -3.558053 -0.067059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381623 0.000000 3 C 2.418830 1.377219 0.000000 4 C 3.171211 2.766649 2.111750 0.000000 5 C 2.766704 2.723881 2.762415 1.379337 0.000000 6 C 2.118505 2.770507 3.252167 2.426365 1.379521 7 H 1.073529 2.135279 3.384658 4.087251 3.412798 8 H 2.099443 1.077063 2.103983 3.335650 3.083220 9 H 3.328602 3.075118 3.251722 2.098202 1.077069 10 H 2.391685 3.274414 3.588980 2.762574 2.131763 11 H 2.556928 3.332786 4.087562 3.378431 2.120030 12 H 1.074294 2.119217 2.701652 3.335467 3.170018 13 H 3.373467 2.115129 1.074813 2.568956 3.346989 14 H 2.731213 2.109309 1.073886 2.433055 3.295158 15 H 3.374026 3.217883 2.443979 1.074554 2.106883 16 H 4.078506 3.398383 2.526627 1.073614 2.133203 6 7 8 9 10 6 C 0.000000 7 H 2.543013 0.000000 8 H 3.260708 2.431041 0.000000 9 H 2.097022 3.779545 3.056749 0.000000 10 H 1.073472 2.892195 3.991152 3.046448 0.000000 11 H 1.073790 2.529882 3.568204 2.395354 1.805985 12 H 2.398575 1.809102 3.046483 3.968415 2.169530 13 H 4.103044 4.244309 2.404230 3.585329 4.552205 14 H 3.602688 3.772140 3.032878 4.009388 3.621779 15 H 2.710501 4.363455 4.014974 3.035322 2.611618 16 H 3.390065 4.975065 3.770978 2.428395 3.808825 11 12 13 14 15 11 H 0.000000 12 H 3.012370 0.000000 13 H 4.882322 3.759414 0.000000 14 H 4.547605 2.578678 1.806769 0.000000 15 H 3.766382 3.185054 3.062253 2.273071 0.000000 16 H 4.246242 4.324606 2.531024 2.934207 1.807427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837927 1.344639 -0.235232 2 6 0 1.342242 0.231002 0.408477 3 6 0 1.248935 -1.036345 -0.122426 4 6 0 -0.836676 -1.348367 -0.233597 5 6 0 -1.341503 -0.234861 0.405014 6 6 0 -1.255098 1.038839 -0.117768 7 1 0 0.918913 2.315082 0.216592 8 1 0 1.498942 0.314940 1.470769 9 1 0 -1.492854 -0.311852 1.468613 10 1 0 -1.356490 1.196395 -1.174764 11 1 0 -1.557154 1.872547 0.487805 12 1 0 0.803461 1.349574 -1.308962 13 1 0 1.578138 -1.870009 0.470746 14 1 0 1.396860 -1.156546 -1.179261 15 1 0 -0.863011 -1.364729 -1.307703 16 1 0 -0.901769 -2.314845 0.229363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5180300 3.8590814 2.4153690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8274563637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601285600 A.U. after 14 cycles Convg = 0.5765D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004923097 -0.001134130 -0.002506117 2 6 0.003720170 0.006924752 0.012274398 3 6 0.000451725 0.000695929 -0.004477784 4 6 -0.000059978 0.002857164 -0.002520668 5 6 -0.007756060 -0.006876575 0.003284837 6 6 -0.000075499 -0.000986402 -0.001681631 7 1 0.000038795 -0.001060009 0.000317649 8 1 -0.000206487 -0.000200447 -0.000215186 9 1 0.000704395 0.000126055 0.000256311 10 1 0.000319296 -0.000351356 -0.001375425 11 1 -0.001308014 -0.000286088 -0.000280018 12 1 0.001757576 0.001104395 0.000228201 13 1 -0.000672147 0.000095500 -0.000757962 14 1 -0.003340160 -0.001100632 -0.002229869 15 1 0.002252589 0.000809357 -0.001295712 16 1 -0.000749299 -0.000617513 0.000978977 ------------------------------------------------------------------- Cartesian Forces: Max 0.012274398 RMS 0.003026011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008081193 RMS 0.002000368 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 10 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09100 0.00242 0.01074 0.01384 0.01557 Eigenvalues --- 0.01688 0.02265 0.02538 0.02726 0.03151 Eigenvalues --- 0.03288 0.03576 0.04169 0.04891 0.05276 Eigenvalues --- 0.05531 0.05841 0.06020 0.06161 0.06775 Eigenvalues --- 0.07159 0.08396 0.08892 0.10255 0.12758 Eigenvalues --- 0.13028 0.13274 0.19602 0.27778 0.34916 Eigenvalues --- 0.35123 0.35151 0.35271 0.35387 0.35586 Eigenvalues --- 0.35708 0.35800 0.35918 0.35980 0.36350 Eigenvalues --- 0.38972 0.475931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.60369 -0.58603 -0.17475 0.16825 -0.16816 R13 A16 A25 A1 D17 1 0.16721 -0.10707 0.10466 0.10153 0.09913 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04876 0.16825 -0.00468 -0.09100 2 R2 -0.62069 -0.58603 0.00137 0.00242 3 R3 0.00297 -0.00109 -0.00035 0.01074 4 R4 0.00402 -0.00150 0.00002 0.01384 5 R5 -0.04946 -0.17475 0.00082 0.01557 6 R6 -0.00013 -0.00036 -0.00019 0.01688 7 R7 0.61187 0.60369 0.00040 0.02265 8 R8 -0.00384 0.00059 -0.00021 0.02538 9 R9 -0.00383 0.00143 -0.00029 0.02726 10 R10 -0.04936 -0.16816 0.00032 0.03151 11 R11 -0.00382 0.00104 -0.00250 0.03288 12 R12 -0.00385 0.00034 0.00153 0.03576 13 R13 0.04856 0.16721 0.00309 0.04169 14 R14 -0.00013 -0.00018 -0.00269 0.04891 15 R15 0.00347 -0.00107 -0.00096 0.05276 16 R16 0.00352 -0.00119 0.00007 0.05531 17 A1 0.11817 0.10153 -0.00196 0.05841 18 A2 -0.02721 -0.02968 -0.00234 0.06020 19 A3 -0.03126 -0.03257 0.00073 0.06161 20 A4 -0.01106 -0.02711 0.00240 0.06775 21 A5 0.04684 0.04735 0.00440 0.07159 22 A6 -0.01794 0.00256 0.00334 0.08396 23 A7 0.00809 0.00475 0.00424 0.08892 24 A8 -0.01235 -0.02461 0.00302 0.10255 25 A9 0.00388 0.01838 -0.00085 0.12758 26 A10 -0.11579 -0.09501 0.00067 0.13028 27 A11 0.02884 0.03604 -0.00228 0.13274 28 A12 0.04094 0.05299 -0.01083 0.19602 29 A13 0.00740 -0.00181 0.00849 0.27778 30 A14 -0.05006 -0.06508 -0.00007 0.34916 31 A15 0.02215 0.00356 0.00160 0.35123 32 A16 -0.11636 -0.10707 0.00015 0.35151 33 A17 -0.05372 -0.04928 -0.00033 0.35271 34 A18 0.01699 0.01473 -0.00041 0.35387 35 A19 0.03724 0.04375 -0.00303 0.35586 36 A20 0.02608 0.03172 0.00136 0.35708 37 A21 0.01875 -0.00013 -0.00048 0.35800 38 A22 -0.00849 -0.01214 -0.00041 0.35918 39 A23 0.01200 0.02366 0.00086 0.35980 40 A24 -0.00427 -0.01511 0.00395 0.36350 41 A25 0.11678 0.10466 0.00082 0.38972 42 A26 0.04684 0.05245 0.00080 0.47593 43 A27 -0.00980 -0.03037 0.000001000.00000 44 A28 -0.03494 -0.04140 0.000001000.00000 45 A29 -0.02440 -0.02449 0.000001000.00000 46 A30 -0.01835 0.00221 0.000001000.00000 47 D1 0.05545 0.04670 0.000001000.00000 48 D2 0.05606 0.04782 0.000001000.00000 49 D3 0.11280 0.07119 0.000001000.00000 50 D4 0.11340 0.07232 0.000001000.00000 51 D5 -0.05987 -0.05900 0.000001000.00000 52 D6 -0.05927 -0.05788 0.000001000.00000 53 D7 -0.00555 -0.00004 0.000001000.00000 54 D8 -0.00007 0.01249 0.000001000.00000 55 D9 0.00909 0.00160 0.000001000.00000 56 D10 -0.01616 0.00475 0.000001000.00000 57 D11 -0.01068 0.01728 0.000001000.00000 58 D12 -0.00152 0.00639 0.000001000.00000 59 D13 -0.00666 -0.00499 0.000001000.00000 60 D14 -0.00118 0.00754 0.000001000.00000 61 D15 0.00798 -0.00335 0.000001000.00000 62 D16 0.06068 0.04877 0.000001000.00000 63 D17 0.11732 0.09913 0.000001000.00000 64 D18 -0.05353 -0.06674 0.000001000.00000 65 D19 0.05689 0.03917 0.000001000.00000 66 D20 0.11354 0.08953 0.000001000.00000 67 D21 -0.05732 -0.07634 0.000001000.00000 68 D22 0.00640 0.00821 0.000001000.00000 69 D23 0.00367 0.01568 0.000001000.00000 70 D24 0.01351 0.00671 0.000001000.00000 71 D25 -0.00715 0.00747 0.000001000.00000 72 D26 -0.00988 0.01494 0.000001000.00000 73 D27 -0.00004 0.00597 0.000001000.00000 74 D28 0.00322 -0.00743 0.000001000.00000 75 D29 0.00049 0.00004 0.000001000.00000 76 D30 0.01033 -0.00893 0.000001000.00000 77 D31 -0.05758 -0.05205 0.000001000.00000 78 D32 -0.05465 -0.03833 0.000001000.00000 79 D33 0.06139 0.05400 0.000001000.00000 80 D34 0.06432 0.06772 0.000001000.00000 81 D35 -0.10628 -0.09456 0.000001000.00000 82 D36 -0.10335 -0.08085 0.000001000.00000 83 D37 -0.05767 -0.05506 0.000001000.00000 84 D38 0.06014 0.05994 0.000001000.00000 85 D39 -0.11387 -0.07773 0.000001000.00000 86 D40 -0.05738 -0.06110 0.000001000.00000 87 D41 0.06043 0.05389 0.000001000.00000 88 D42 -0.11358 -0.08378 0.000001000.00000 RFO step: Lambda0=2.398230764D-04 Lambda=-2.90799167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04400858 RMS(Int)= 0.00114230 Iteration 2 RMS(Cart)= 0.00128554 RMS(Int)= 0.00029958 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00029957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61089 -0.00488 0.00000 -0.00054 -0.00074 2.61015 R2 4.00339 0.00700 0.00000 0.04154 0.04159 4.04499 R3 2.02868 0.00003 0.00000 0.00055 0.00055 2.02923 R4 2.03012 0.00023 0.00000 0.00009 0.00009 2.03021 R5 2.60257 0.00808 0.00000 0.00878 0.00889 2.61145 R6 2.03535 -0.00009 0.00000 -0.00156 -0.00156 2.03380 R7 3.99063 0.00154 0.00000 0.05958 0.05955 4.05018 R8 2.03110 -0.00031 0.00000 -0.00137 -0.00137 2.02974 R9 2.02935 0.00099 0.00000 0.00056 0.00056 2.02991 R10 2.60657 0.00273 0.00000 0.00092 0.00078 2.60735 R11 2.03061 0.00092 0.00000 0.00016 0.00016 2.03077 R12 2.02884 -0.00005 0.00000 0.00047 0.00047 2.02930 R13 2.60692 -0.00029 0.00000 0.01014 0.01034 2.61726 R14 2.03537 0.00011 0.00000 -0.00147 -0.00147 2.03390 R15 2.02857 0.00035 0.00000 0.00102 0.00102 2.02959 R16 2.02917 0.00019 0.00000 0.00070 0.00070 2.02987 A1 1.79102 0.00116 0.00000 0.01017 0.00954 1.80056 A2 2.10019 -0.00041 0.00000 -0.00571 -0.00562 2.09457 A3 2.07268 -0.00058 0.00000 -0.00818 -0.00840 2.06427 A4 1.75349 0.00043 0.00000 0.01090 0.01102 1.76451 A5 1.59518 -0.00027 0.00000 0.00643 0.00686 1.60204 A6 2.00306 0.00032 0.00000 0.00051 0.00030 2.00335 A7 2.13815 -0.00563 0.00000 -0.01998 -0.02031 2.11784 A8 2.03735 0.00327 0.00000 0.01637 0.01637 2.05371 A9 2.05079 0.00174 0.00000 0.00073 0.00098 2.05177 A10 1.79587 0.00286 0.00000 0.01653 0.01654 1.81240 A11 2.07175 -0.00028 0.00000 0.01132 0.01093 2.08268 A12 2.06353 0.00127 0.00000 0.02147 0.02132 2.08485 A13 1.78948 -0.00143 0.00000 -0.02293 -0.02267 1.76681 A14 1.63854 -0.00349 0.00000 -0.06078 -0.06099 1.57755 A15 1.99776 0.00008 0.00000 0.00386 0.00210 1.99986 A16 1.79037 0.00203 0.00000 0.01047 0.01003 1.80039 A17 1.64996 -0.00319 0.00000 -0.04960 -0.04925 1.60070 A18 1.74182 0.00086 0.00000 0.01351 0.01365 1.75547 A19 2.05569 0.00154 0.00000 0.01681 0.01663 2.07232 A20 2.10004 -0.00165 0.00000 -0.00604 -0.00601 2.09403 A21 1.99967 0.00022 0.00000 0.00170 0.00164 2.00131 A22 2.14954 -0.00601 0.00000 -0.02909 -0.02920 2.12035 A23 2.03859 0.00286 0.00000 0.01229 0.01226 2.05085 A24 2.03647 0.00257 0.00000 0.01360 0.01368 2.05014 A25 1.78868 0.00300 0.00000 0.02468 0.02463 1.81332 A26 1.58833 -0.00118 0.00000 0.00143 0.00157 1.58990 A27 1.76921 -0.00014 0.00000 0.00662 0.00671 1.77591 A28 2.09756 -0.00087 0.00000 -0.02108 -0.02109 2.07647 A29 2.07776 -0.00062 0.00000 0.00099 0.00048 2.07823 A30 1.99849 0.00059 0.00000 0.00317 0.00300 2.00150 D1 1.20316 -0.00253 0.00000 -0.04258 -0.04243 1.16072 D2 -1.57314 -0.00109 0.00000 -0.03429 -0.03400 -1.60714 D3 3.12798 -0.00136 0.00000 -0.02442 -0.02454 3.10344 D4 0.35169 0.00009 0.00000 -0.01613 -0.01611 0.33558 D5 -0.51957 -0.00272 0.00000 -0.05363 -0.05346 -0.57302 D6 2.98732 -0.00127 0.00000 -0.04534 -0.04503 2.94230 D7 -0.12683 0.00005 0.00000 0.05371 0.05392 -0.07291 D8 -2.24317 0.00081 0.00000 0.07134 0.07145 -2.17172 D9 2.02842 0.00049 0.00000 0.06699 0.06721 2.09562 D10 -2.30125 -0.00011 0.00000 0.05174 0.05185 -2.24939 D11 1.86561 0.00064 0.00000 0.06937 0.06938 1.93499 D12 -0.14599 0.00032 0.00000 0.06502 0.06514 -0.08086 D13 1.96593 -0.00043 0.00000 0.04858 0.04866 2.01460 D14 -0.15040 0.00032 0.00000 0.06620 0.06619 -0.08421 D15 -2.16200 0.00000 0.00000 0.06186 0.06195 -2.10005 D16 -1.08220 0.00066 0.00000 -0.01478 -0.01424 -1.09644 D17 -3.04182 0.00060 0.00000 -0.00315 -0.00284 -3.04466 D18 0.69174 -0.00133 0.00000 -0.06964 -0.06970 0.62204 D19 1.69145 -0.00051 0.00000 -0.02010 -0.01963 1.67182 D20 -0.26816 -0.00057 0.00000 -0.00848 -0.00824 -0.27640 D21 -2.81780 -0.00250 0.00000 -0.07496 -0.07509 -2.89289 D22 -0.11436 -0.00032 0.00000 0.04607 0.04631 -0.06804 D23 1.97633 0.00077 0.00000 0.05097 0.05110 2.02743 D24 -2.28377 0.00041 0.00000 0.04361 0.04367 -2.24010 D25 2.04551 -0.00004 0.00000 0.05585 0.05556 2.10108 D26 -2.14699 0.00106 0.00000 0.06074 0.06035 -2.08664 D27 -0.12391 0.00069 0.00000 0.05338 0.05292 -0.07098 D28 -2.21098 -0.00120 0.00000 0.03857 0.03917 -2.17181 D29 -0.12029 -0.00010 0.00000 0.04347 0.04396 -0.07634 D30 1.90279 -0.00047 0.00000 0.03611 0.03653 1.93932 D31 1.19816 -0.00228 0.00000 -0.04343 -0.04338 1.15477 D32 -1.56981 -0.00117 0.00000 -0.03708 -0.03698 -1.60680 D33 -0.58335 -0.00023 0.00000 0.00327 0.00343 -0.57992 D34 2.93187 0.00088 0.00000 0.00961 0.00983 2.94169 D35 3.10795 -0.00053 0.00000 -0.02203 -0.02212 3.08583 D36 0.33998 0.00058 0.00000 -0.01569 -0.01572 0.32426 D37 -1.07482 0.00087 0.00000 -0.01674 -0.01635 -1.09117 D38 0.64608 0.00105 0.00000 -0.00626 -0.00629 0.63979 D39 -3.00734 -0.00072 0.00000 -0.04204 -0.04185 -3.04919 D40 1.69357 -0.00018 0.00000 -0.02332 -0.02302 1.67055 D41 -2.86872 0.00000 0.00000 -0.01284 -0.01297 -2.88168 D42 -0.23895 -0.00177 0.00000 -0.04862 -0.04852 -0.28747 Item Value Threshold Converged? Maximum Force 0.008081 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.176210 0.001800 NO RMS Displacement 0.044012 0.001200 NO Predicted change in Energy=-1.477227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905880 -0.461754 2.533895 2 6 0 -0.008706 -1.427289 2.120836 3 6 0 0.075588 -1.810395 0.795757 4 6 0 -1.853919 -2.645526 0.379661 5 6 0 -2.488101 -2.596193 1.604033 6 6 0 -2.806508 -1.390034 2.205700 7 1 0 -0.977901 -0.205413 3.574181 8 1 0 0.364255 -2.112744 2.862012 9 1 0 -2.412677 -3.462576 2.238143 10 1 0 -3.124118 -0.569357 1.589979 11 1 0 -3.221813 -1.394446 3.196317 12 1 0 -1.141368 0.337550 1.855756 13 1 0 0.719560 -2.625881 0.523812 14 1 0 -0.067241 -1.077174 0.023840 15 1 0 -2.065572 -1.878898 -0.343064 16 1 0 -1.572324 -3.592583 -0.041008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381230 0.000000 3 C 2.408990 1.381922 0.000000 4 C 3.210663 2.814356 2.143263 0.000000 5 C 2.814943 2.789413 2.800588 1.379749 0.000000 6 C 2.140515 2.799336 3.235911 2.412074 1.384994 7 H 1.073822 2.131790 3.377195 4.114184 3.446451 8 H 2.108713 1.076239 2.108116 3.371382 3.154706 9 H 3.370882 3.152020 3.316873 2.105644 1.076292 10 H 2.413118 3.274698 3.522653 2.718226 2.124331 11 H 2.583073 3.388479 4.099824 3.371926 2.125535 12 H 1.074343 2.113728 2.686680 3.403722 3.237886 13 H 3.371340 2.125436 1.074090 2.577587 3.384797 14 H 2.717063 2.126828 1.074183 2.403862 3.265730 15 H 3.410290 3.241211 2.426144 1.074638 2.117600 16 H 4.108085 3.436127 2.567486 1.073861 2.130164 6 7 8 9 10 6 C 0.000000 7 H 2.572911 0.000000 8 H 3.317649 2.438540 0.000000 9 H 2.109879 3.801670 3.150018 0.000000 10 H 1.074011 2.945465 4.021052 3.049096 0.000000 11 H 1.074160 2.567435 3.672546 2.418669 1.808491 12 H 2.424808 1.809562 3.046866 4.025345 2.196455 13 H 4.097465 4.247916 2.420069 3.667411 4.487746 14 H 3.515960 3.767517 3.051854 4.011777 3.472055 15 H 2.698921 4.396407 4.028803 3.048139 2.563606 16 H 3.379664 4.989574 3.790487 2.432617 3.769361 11 12 13 14 15 11 H 0.000000 12 H 3.020788 0.000000 13 H 4.918652 3.744202 0.000000 14 H 4.485153 2.551687 1.807628 0.000000 15 H 3.754838 3.256011 3.011049 2.184194 0.000000 16 H 4.246516 4.385132 2.550739 2.932024 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057194 1.207793 -0.211548 2 6 0 1.393980 0.024049 0.415447 3 6 0 1.084636 -1.200153 -0.146109 4 6 0 -1.057633 -1.207962 -0.210926 5 6 0 -1.395003 -0.024915 0.413805 6 6 0 -1.082286 1.203089 -0.145141 7 1 0 1.276604 2.146965 0.260582 8 1 0 1.574448 0.054009 1.476024 9 1 0 -1.573635 -0.056383 1.474703 10 1 0 -1.136168 1.318145 -1.211610 11 1 0 -1.285813 2.097813 0.413309 12 1 0 1.057379 1.232760 -1.285601 13 1 0 1.280392 -2.098341 0.409415 14 1 0 1.124607 -1.317013 -1.213168 15 1 0 -1.057158 -1.243192 -1.284986 16 1 0 -1.265983 -2.146174 0.268160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5407078 3.7452010 2.3780779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7348716723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602587250 A.U. after 14 cycles Convg = 0.3678D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001071232 -0.000229132 -0.000001177 2 6 -0.000557534 -0.000680853 -0.002012694 3 6 0.000848856 -0.000796769 0.000052656 4 6 -0.000909368 -0.000835625 -0.000346732 5 6 0.001120871 0.002172837 0.000805300 6 6 0.000454525 -0.000953144 0.000117187 7 1 -0.000407908 -0.000491910 0.000100375 8 1 0.000048982 0.000178092 0.000069159 9 1 -0.000060294 -0.000058164 -0.000071671 10 1 0.000289691 0.000126764 -0.000142015 11 1 -0.000167761 0.000615360 -0.000048683 12 1 -0.000174652 0.000529471 0.000508361 13 1 0.000282800 0.000268285 -0.000277140 14 1 0.000123818 0.000488191 0.000839026 15 1 0.000094733 -0.000203344 0.000119816 16 1 0.000084474 -0.000130059 0.000288232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172837 RMS 0.000640803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001621708 RMS 0.000398608 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 6 7 8 9 10 11 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09223 0.00016 0.01071 0.01384 0.01553 Eigenvalues --- 0.01689 0.02254 0.02551 0.02724 0.03150 Eigenvalues --- 0.03360 0.03597 0.04267 0.04984 0.05312 Eigenvalues --- 0.05524 0.05917 0.06040 0.06166 0.06790 Eigenvalues --- 0.07286 0.08383 0.09150 0.10319 0.12651 Eigenvalues --- 0.13004 0.13223 0.20073 0.27773 0.34916 Eigenvalues --- 0.35139 0.35158 0.35276 0.35386 0.35618 Eigenvalues --- 0.35717 0.35800 0.35921 0.35980 0.36440 Eigenvalues --- 0.39036 0.476191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R13 1 0.60553 -0.57797 -0.17523 0.16778 0.16744 R10 A25 A16 A1 D17 1 -0.16679 0.10656 -0.10350 0.09998 0.09912 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04904 0.16778 0.00124 -0.09223 2 R2 -0.61517 -0.57797 0.00123 0.00016 3 R3 0.00317 -0.00104 -0.00008 0.01071 4 R4 0.00421 -0.00145 0.00002 0.01384 5 R5 -0.04940 -0.17523 0.00008 0.01553 6 R6 0.00002 -0.00045 0.00009 0.01689 7 R7 0.61627 0.60553 0.00040 0.02254 8 R8 -0.00366 0.00049 -0.00034 0.02551 9 R9 -0.00362 0.00116 -0.00030 0.02724 10 R10 -0.04863 -0.16679 -0.00020 0.03150 11 R11 -0.00363 0.00080 0.00027 0.03360 12 R12 -0.00366 0.00036 -0.00017 0.03597 13 R13 0.04922 0.16744 -0.00038 0.04267 14 R14 0.00002 -0.00028 0.00042 0.04984 15 R15 0.00367 -0.00096 -0.00044 0.05312 16 R16 0.00370 -0.00112 0.00022 0.05524 17 A1 0.11659 0.09998 0.00064 0.05917 18 A2 -0.02825 -0.03035 0.00034 0.06040 19 A3 -0.03389 -0.03549 0.00019 0.06166 20 A4 -0.01019 -0.02453 -0.00009 0.06790 21 A5 0.04910 0.04981 -0.00063 0.07286 22 A6 -0.01935 0.00104 -0.00008 0.08383 23 A7 0.00377 0.00040 -0.00116 0.09150 24 A8 -0.01011 -0.02179 -0.00056 0.10319 25 A9 0.00643 0.01975 -0.00018 0.12651 26 A10 -0.11697 -0.09342 0.00025 0.13004 27 A11 0.02711 0.03567 0.00038 0.13223 28 A12 0.03444 0.04937 0.00213 0.20073 29 A13 0.01011 -0.00172 -0.00033 0.27773 30 A14 -0.04840 -0.07146 0.00005 0.34916 31 A15 0.01873 -0.00089 -0.00039 0.35139 32 A16 -0.11662 -0.10350 0.00025 0.35158 33 A17 -0.05365 -0.05498 0.00022 0.35276 34 A18 0.01920 0.01662 -0.00023 0.35386 35 A19 0.03473 0.04215 0.00056 0.35618 36 A20 0.02483 0.03062 -0.00041 0.35717 37 A21 0.01810 -0.00075 0.00009 0.35800 38 A22 -0.00367 -0.00922 0.00021 0.35921 39 A23 0.01026 0.02179 -0.00011 0.35980 40 A24 -0.00653 -0.01616 -0.00114 0.36440 41 A25 0.11654 0.10656 0.00040 0.39036 42 A26 0.04965 0.05394 -0.00001 0.47619 43 A27 -0.00966 -0.02778 0.000001000.00000 44 A28 -0.03625 -0.04470 0.000001000.00000 45 A29 -0.02814 -0.02674 0.000001000.00000 46 A30 -0.01991 0.00050 0.000001000.00000 47 D1 0.05817 0.04248 0.000001000.00000 48 D2 0.05661 0.04339 0.000001000.00000 49 D3 0.11489 0.06848 0.000001000.00000 50 D4 0.11333 0.06939 0.000001000.00000 51 D5 -0.05683 -0.06315 0.000001000.00000 52 D6 -0.05839 -0.06224 0.000001000.00000 53 D7 -0.00275 0.00706 0.000001000.00000 54 D8 0.00091 0.01993 0.000001000.00000 55 D9 0.01065 0.00983 0.000001000.00000 56 D10 -0.01402 0.01078 0.000001000.00000 57 D11 -0.01037 0.02365 0.000001000.00000 58 D12 -0.00063 0.01355 0.000001000.00000 59 D13 -0.00426 0.00129 0.000001000.00000 60 D14 -0.00060 0.01415 0.000001000.00000 61 D15 0.00914 0.00406 0.000001000.00000 62 D16 0.05969 0.04878 0.000001000.00000 63 D17 0.11598 0.09912 0.000001000.00000 64 D18 -0.05777 -0.07698 0.000001000.00000 65 D19 0.05786 0.03936 0.000001000.00000 66 D20 0.11415 0.08970 0.000001000.00000 67 D21 -0.05961 -0.08641 0.000001000.00000 68 D22 0.00425 0.01015 0.000001000.00000 69 D23 0.00518 0.02065 0.000001000.00000 70 D24 0.01421 0.00975 0.000001000.00000 71 D25 -0.00909 0.01078 0.000001000.00000 72 D26 -0.00815 0.02128 0.000001000.00000 73 D27 0.00087 0.01038 0.000001000.00000 74 D28 0.00035 -0.00621 0.000001000.00000 75 D29 0.00128 0.00429 0.000001000.00000 76 D30 0.01031 -0.00661 0.000001000.00000 77 D31 -0.05789 -0.05752 0.000001000.00000 78 D32 -0.05677 -0.04371 0.000001000.00000 79 D33 0.06370 0.05543 0.000001000.00000 80 D34 0.06483 0.06924 0.000001000.00000 81 D35 -0.10454 -0.09543 0.000001000.00000 82 D36 -0.10341 -0.08162 0.000001000.00000 83 D37 -0.06052 -0.05558 0.000001000.00000 84 D38 0.05639 0.05758 0.000001000.00000 85 D39 -0.11632 -0.08248 0.000001000.00000 86 D40 -0.05816 -0.06149 0.000001000.00000 87 D41 0.05875 0.05166 0.000001000.00000 88 D42 -0.11396 -0.08840 0.000001000.00000 RFO step: Lambda0=1.655718717D-05 Lambda=-1.20072925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11236361 RMS(Int)= 0.00627295 Iteration 2 RMS(Cart)= 0.00730868 RMS(Int)= 0.00159795 Iteration 3 RMS(Cart)= 0.00003138 RMS(Int)= 0.00159765 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61015 0.00087 0.00000 -0.00260 -0.00225 2.60790 R2 4.04499 -0.00162 0.00000 0.00578 0.00566 4.05065 R3 2.02923 0.00001 0.00000 0.00052 0.00052 2.02975 R4 2.03021 0.00011 0.00000 0.00003 0.00003 2.03024 R5 2.61145 -0.00073 0.00000 0.00178 0.00148 2.61294 R6 2.03380 -0.00005 0.00000 0.00083 0.00083 2.03462 R7 4.05018 0.00039 0.00000 -0.02748 -0.02729 4.02289 R8 2.02974 0.00004 0.00000 -0.00068 -0.00068 2.02906 R9 2.02991 -0.00029 0.00000 -0.00038 -0.00038 2.02953 R10 2.60735 0.00006 0.00000 0.01440 0.01470 2.62205 R11 2.03077 -0.00024 0.00000 -0.00260 -0.00260 2.02817 R12 2.02930 0.00002 0.00000 0.00010 0.00010 2.02941 R13 2.61726 -0.00087 0.00000 -0.02828 -0.02877 2.58849 R14 2.03390 0.00000 0.00000 0.00086 0.00086 2.03475 R15 2.02959 0.00009 0.00000 0.00146 0.00146 2.03105 R16 2.02987 0.00002 0.00000 -0.00105 -0.00105 2.02882 A1 1.80056 0.00004 0.00000 0.01485 0.00951 1.81007 A2 2.09457 0.00020 0.00000 -0.01431 -0.01386 2.08071 A3 2.06427 0.00009 0.00000 0.03158 0.03234 2.09661 A4 1.76451 -0.00056 0.00000 -0.02120 -0.01827 1.74625 A5 1.60204 0.00025 0.00000 -0.01297 -0.01231 1.58973 A6 2.00335 -0.00015 0.00000 -0.00698 -0.00759 1.99576 A7 2.11784 0.00111 0.00000 0.02236 0.01971 2.13755 A8 2.05371 -0.00066 0.00000 -0.01371 -0.01252 2.04120 A9 2.05177 -0.00037 0.00000 -0.00620 -0.00528 2.04649 A10 1.81240 -0.00101 0.00000 -0.02620 -0.03147 1.78093 A11 2.08268 0.00018 0.00000 0.01163 0.01281 2.09550 A12 2.08485 -0.00032 0.00000 -0.03367 -0.03333 2.05152 A13 1.76681 0.00060 0.00000 0.00639 0.00884 1.77565 A14 1.57755 0.00063 0.00000 0.05268 0.05394 1.63149 A15 1.99986 0.00006 0.00000 0.00630 0.00520 2.00506 A16 1.80039 -0.00014 0.00000 0.01689 0.01207 1.81246 A17 1.60070 0.00017 0.00000 -0.01869 -0.01798 1.58273 A18 1.75547 -0.00012 0.00000 0.02525 0.02821 1.78367 A19 2.07232 -0.00022 0.00000 0.00179 0.00244 2.07475 A20 2.09403 0.00020 0.00000 -0.01553 -0.01540 2.07863 A21 2.00131 0.00006 0.00000 0.00176 0.00149 2.00280 A22 2.12035 0.00108 0.00000 0.01772 0.01448 2.13483 A23 2.05085 -0.00054 0.00000 -0.00707 -0.00580 2.04505 A24 2.05014 -0.00041 0.00000 -0.00067 0.00033 2.05047 A25 1.81332 -0.00045 0.00000 -0.03199 -0.03794 1.77537 A26 1.58990 0.00001 0.00000 0.00595 0.00779 1.59769 A27 1.77591 0.00004 0.00000 -0.02927 -0.02610 1.74982 A28 2.07647 0.00024 0.00000 0.00172 0.00130 2.07777 A29 2.07823 0.00015 0.00000 0.02919 0.02958 2.10782 A30 2.00150 -0.00017 0.00000 -0.00221 -0.00303 1.99846 D1 1.16072 0.00040 0.00000 -0.07288 -0.07505 1.08567 D2 -1.60714 0.00026 0.00000 -0.07861 -0.07942 -1.68656 D3 3.10344 -0.00018 0.00000 -0.09561 -0.09763 3.00582 D4 0.33558 -0.00032 0.00000 -0.10135 -0.10199 0.23358 D5 -0.57302 0.00005 0.00000 -0.07651 -0.07694 -0.64997 D6 2.94230 -0.00009 0.00000 -0.08225 -0.08131 2.86099 D7 -0.07291 0.00030 0.00000 0.18459 0.18362 0.11071 D8 -2.17172 0.00013 0.00000 0.18635 0.18615 -1.98557 D9 2.09562 0.00029 0.00000 0.19073 0.19057 2.28619 D10 -2.24939 0.00030 0.00000 0.20332 0.20275 -2.04664 D11 1.93499 0.00012 0.00000 0.20508 0.20528 2.14027 D12 -0.08086 0.00029 0.00000 0.20946 0.20970 0.12884 D13 2.01460 0.00047 0.00000 0.21625 0.21534 2.22994 D14 -0.08421 0.00030 0.00000 0.21801 0.21787 0.13366 D15 -2.10005 0.00046 0.00000 0.22238 0.22228 -1.87777 D16 -1.09644 0.00004 0.00000 -0.08413 -0.08282 -1.17926 D17 -3.04466 -0.00008 0.00000 -0.07937 -0.07772 -3.12238 D18 0.62204 0.00007 0.00000 -0.04827 -0.04830 0.57373 D19 1.67182 0.00012 0.00000 -0.07995 -0.07990 1.59192 D20 -0.27640 0.00000 0.00000 -0.07519 -0.07480 -0.35120 D21 -2.89289 0.00015 0.00000 -0.04409 -0.04538 -2.93827 D22 -0.06804 0.00025 0.00000 0.17204 0.17150 0.10346 D23 2.02743 0.00004 0.00000 0.17140 0.17080 2.19823 D24 -2.24010 0.00013 0.00000 0.17216 0.17151 -2.06859 D25 2.10108 0.00030 0.00000 0.17699 0.17662 2.27769 D26 -2.08664 0.00009 0.00000 0.17636 0.17592 -1.91072 D27 -0.07098 0.00018 0.00000 0.17711 0.17662 0.10564 D28 -2.17181 0.00056 0.00000 0.19582 0.19622 -1.97559 D29 -0.07634 0.00035 0.00000 0.19519 0.19552 0.11918 D30 1.93932 0.00044 0.00000 0.19594 0.19622 2.13554 D31 1.15477 0.00031 0.00000 -0.05344 -0.05570 1.09907 D32 -1.60680 0.00001 0.00000 -0.08246 -0.08331 -1.69010 D33 -0.57992 0.00027 0.00000 -0.04189 -0.04232 -0.62225 D34 2.94169 -0.00003 0.00000 -0.07091 -0.06993 2.87176 D35 3.08583 0.00016 0.00000 -0.01736 -0.01946 3.06637 D36 0.32426 -0.00014 0.00000 -0.04637 -0.04707 0.27719 D37 -1.09117 -0.00023 0.00000 -0.09893 -0.09782 -1.18899 D38 0.63979 -0.00040 0.00000 -0.11047 -0.11080 0.52899 D39 -3.04919 -0.00003 0.00000 -0.05444 -0.05239 -3.10158 D40 1.67055 0.00005 0.00000 -0.07126 -0.07139 1.59916 D41 -2.88168 -0.00013 0.00000 -0.08279 -0.08437 -2.96605 D42 -0.28747 0.00025 0.00000 -0.02677 -0.02596 -0.31344 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.372790 0.001800 NO RMS Displacement 0.114330 0.001200 NO Predicted change in Energy=-1.125741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894815 -0.513089 2.593144 2 6 0 -0.011576 -1.443491 2.084468 3 6 0 0.046430 -1.753532 0.738218 4 6 0 -1.825263 -2.717710 0.423544 5 6 0 -2.483995 -2.567658 1.635481 6 6 0 -2.820024 -1.338944 2.139085 7 1 0 -0.984523 -0.402685 3.657777 8 1 0 0.385139 -2.168183 2.774882 9 1 0 -2.435485 -3.391705 2.326840 10 1 0 -3.035538 -0.536639 1.457161 11 1 0 -3.297051 -1.249623 3.096739 12 1 0 -1.122017 0.376279 2.034888 13 1 0 0.736895 -2.496901 0.386709 14 1 0 -0.166604 -0.967601 0.037959 15 1 0 -2.053635 -2.041156 -0.377711 16 1 0 -1.524665 -3.700076 0.110667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380040 0.000000 3 C 2.421857 1.382707 0.000000 4 C 3.230054 2.769794 2.128824 0.000000 5 C 2.768369 2.752853 2.805519 1.387529 0.000000 6 C 2.143511 2.810925 3.217277 2.415290 1.369771 7 H 1.074095 2.122547 3.378087 4.065272 3.320422 8 H 2.100154 1.076677 2.105863 3.273628 3.112836 9 H 3.275822 3.119234 3.371532 2.109306 1.076746 10 H 2.423573 3.218733 3.390609 2.700037 2.112117 11 H 2.562583 3.443346 4.122549 3.386356 2.129214 12 H 1.074358 2.132393 2.753673 3.558616 3.268223 13 H 3.386199 2.133605 1.073732 2.571919 3.455225 14 H 2.695522 2.106823 1.073980 2.441865 3.237679 15 H 3.536076 3.254157 2.395474 1.073261 2.124938 16 H 4.088556 3.358199 2.578990 1.073916 2.127849 6 7 8 9 10 6 C 0.000000 7 H 2.559701 0.000000 8 H 3.371194 2.402595 0.000000 9 H 2.096890 3.579235 3.107035 0.000000 10 H 1.074784 3.011198 4.012400 3.044307 0.000000 11 H 1.073607 2.525837 3.808658 2.433835 1.806917 12 H 2.415798 1.805397 3.048508 4.001017 2.197442 13 H 4.130783 4.248401 2.436218 3.824759 4.384033 14 H 3.404889 3.753825 3.039172 4.032750 3.229651 15 H 2.722999 4.484724 3.987806 3.047029 2.567969 16 H 3.371555 4.873041 3.618299 2.415804 3.755412 11 12 13 14 15 11 H 0.000000 12 H 2.915795 0.000000 13 H 5.017240 3.798317 0.000000 14 H 4.385815 2.589701 1.810165 0.000000 15 H 3.774177 3.540133 2.929010 2.210472 0.000000 16 H 4.250023 4.525640 2.576525 3.052218 1.808407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997459 1.271241 -0.126682 2 6 0 1.376624 0.057607 0.409822 3 6 0 1.130025 -1.144921 -0.226570 4 6 0 -0.992609 -1.272943 -0.126957 5 6 0 -1.374046 -0.052024 0.410722 6 6 0 -1.139266 1.135688 -0.229973 7 1 0 1.100441 2.161370 0.465555 8 1 0 1.551307 0.026732 1.471785 9 1 0 -1.555420 -0.017022 1.471504 10 1 0 -1.117461 1.153633 -1.304386 11 1 0 -1.412258 2.068774 0.225504 12 1 0 1.058721 1.434950 -1.186726 13 1 0 1.426412 -2.068201 0.234524 14 1 0 1.145324 -1.150804 -1.300425 15 1 0 -1.047020 -1.410817 -1.189934 16 1 0 -1.139169 -2.166498 0.450429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5222143 3.7949305 2.3921702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1624778765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602015265 A.U. after 14 cycles Convg = 0.4015D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003911325 0.001231556 0.001075637 2 6 0.002312707 0.002224649 0.005286324 3 6 -0.003483463 0.001242344 0.001051910 4 6 0.002801147 0.003262281 0.001329718 5 6 -0.002593757 -0.008346689 -0.003705496 6 6 -0.002090480 0.004475328 -0.000619660 7 1 0.001640991 0.000890857 0.000069015 8 1 -0.000433566 -0.000673920 -0.000332677 9 1 0.000064437 0.000238601 0.000089445 10 1 -0.000337273 -0.000498584 -0.000094580 11 1 0.000643071 -0.001230495 0.000372124 12 1 -0.000355089 -0.001420015 -0.001529475 13 1 -0.000784016 -0.000776859 0.000339873 14 1 -0.000438093 -0.000766083 -0.002211933 15 1 -0.000972991 0.000017657 -0.000779382 16 1 0.000115049 0.000129372 -0.000340845 ------------------------------------------------------------------- Cartesian Forces: Max 0.008346689 RMS 0.002170363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005062248 RMS 0.001304939 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 6 7 8 9 10 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09135 0.00298 0.01069 0.01378 0.01421 Eigenvalues --- 0.01694 0.02356 0.02675 0.02858 0.03316 Eigenvalues --- 0.03376 0.03587 0.04178 0.04981 0.05441 Eigenvalues --- 0.05576 0.06037 0.06151 0.06296 0.06790 Eigenvalues --- 0.07213 0.08497 0.09794 0.10385 0.12901 Eigenvalues --- 0.13034 0.13416 0.20523 0.28470 0.34920 Eigenvalues --- 0.35142 0.35166 0.35284 0.35415 0.35657 Eigenvalues --- 0.35740 0.35801 0.35922 0.35981 0.36754 Eigenvalues --- 0.39063 0.476191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.60900 -0.57960 -0.16644 0.16497 -0.15667 R13 A1 A10 D17 A25 1 0.15396 0.10890 -0.10354 0.10244 0.10086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04990 0.16497 -0.00384 -0.09135 2 R2 -0.62179 -0.57960 -0.00162 0.00298 3 R3 0.00291 -0.00114 0.00033 0.01069 4 R4 0.00396 -0.00067 0.00007 0.01378 5 R5 -0.04856 -0.16644 -0.00012 0.01421 6 R6 -0.00018 -0.00077 0.00014 0.01694 7 R7 0.61037 0.60900 -0.00046 0.02356 8 R8 -0.00391 0.00040 -0.00021 0.02675 9 R9 -0.00389 0.00029 0.00108 0.02858 10 R10 -0.05054 -0.15667 -0.00050 0.03316 11 R11 -0.00390 0.00025 0.00116 0.03376 12 R12 -0.00390 -0.00004 0.00003 0.03587 13 R13 0.04707 0.15396 0.00040 0.04178 14 R14 -0.00018 0.00020 -0.00065 0.04981 15 R15 0.00342 -0.00048 0.00067 0.05441 16 R16 0.00345 -0.00050 -0.00064 0.05576 17 A1 0.11971 0.10890 -0.00035 0.06037 18 A2 -0.02307 -0.02217 0.00062 0.06151 19 A3 -0.03693 -0.04286 -0.00252 0.06296 20 A4 -0.01219 -0.03915 -0.00067 0.06790 21 A5 0.04541 0.05770 -0.00102 0.07213 22 A6 -0.01772 0.00069 -0.00050 0.08497 23 A7 -0.00674 -0.01054 0.00422 0.09794 24 A8 -0.00507 -0.01625 0.00295 0.10385 25 A9 0.01113 0.02461 0.00103 0.12901 26 A10 -0.11451 -0.10354 -0.00060 0.13034 27 A11 0.03122 0.03697 -0.00232 0.13416 28 A12 0.03344 0.05123 -0.00677 0.20523 29 A13 0.00681 0.00596 -0.00107 0.28470 30 A14 -0.05032 -0.07275 -0.00021 0.34920 31 A15 0.02078 0.00276 -0.00075 0.35142 32 A16 -0.11692 -0.09750 -0.00079 0.35166 33 A17 -0.05451 -0.06439 -0.00057 0.35284 34 A18 0.01871 0.01600 0.00081 0.35415 35 A19 0.03803 0.04651 -0.00151 0.35657 36 A20 0.02480 0.02908 0.00148 0.35740 37 A21 0.01950 0.00186 -0.00037 0.35801 38 A22 0.00616 0.00296 -0.00057 0.35922 39 A23 0.00486 0.01254 0.00030 0.35981 40 A24 -0.01180 -0.01851 0.00533 0.36754 41 A25 0.11603 0.10086 -0.00182 0.39063 42 A26 0.04751 0.05096 0.00001 0.47619 43 A27 -0.01040 -0.01924 0.000001000.00000 44 A28 -0.02951 -0.03690 0.000001000.00000 45 A29 -0.02643 -0.02708 0.000001000.00000 46 A30 -0.01735 0.00112 0.000001000.00000 47 D1 0.05709 0.05409 0.000001000.00000 48 D2 0.05683 0.05565 0.000001000.00000 49 D3 0.11322 0.06992 0.000001000.00000 50 D4 0.11296 0.07148 0.000001000.00000 51 D5 -0.06027 -0.06926 0.000001000.00000 52 D6 -0.06053 -0.06769 0.000001000.00000 53 D7 0.00463 0.00116 0.000001000.00000 54 D8 0.00539 0.01096 0.000001000.00000 55 D9 0.01422 0.00119 0.000001000.00000 56 D10 -0.00998 0.00069 0.000001000.00000 57 D11 -0.00922 0.01050 0.000001000.00000 58 D12 -0.00039 0.00072 0.000001000.00000 59 D13 0.00009 -0.00776 0.000001000.00000 60 D14 0.00085 0.00205 0.000001000.00000 61 D15 0.00968 -0.00772 0.000001000.00000 62 D16 0.05839 0.05370 0.000001000.00000 63 D17 0.11642 0.10244 0.000001000.00000 64 D18 -0.05527 -0.07440 0.000001000.00000 65 D19 0.05542 0.04400 0.000001000.00000 66 D20 0.11345 0.09274 0.000001000.00000 67 D21 -0.05824 -0.08410 0.000001000.00000 68 D22 -0.00351 -0.00303 0.000001000.00000 69 D23 0.00195 0.01141 0.000001000.00000 70 D24 0.01084 -0.00060 0.000001000.00000 71 D25 -0.01223 -0.00139 0.000001000.00000 72 D26 -0.00677 0.01305 0.000001000.00000 73 D27 0.00213 0.00103 0.000001000.00000 74 D28 -0.00272 -0.01656 0.000001000.00000 75 D29 0.00274 -0.00212 0.000001000.00000 76 D30 0.01163 -0.01414 0.000001000.00000 77 D31 -0.06229 -0.05339 0.000001000.00000 78 D32 -0.05740 -0.04009 0.000001000.00000 79 D33 0.05948 0.06574 0.000001000.00000 80 D34 0.06437 0.07905 0.000001000.00000 81 D35 -0.10912 -0.08776 0.000001000.00000 82 D36 -0.10423 -0.07445 0.000001000.00000 83 D37 -0.05496 -0.04353 0.000001000.00000 84 D38 0.06123 0.06558 0.000001000.00000 85 D39 -0.11253 -0.07913 0.000001000.00000 86 D40 -0.05669 -0.05095 0.000001000.00000 87 D41 0.05950 0.05816 0.000001000.00000 88 D42 -0.11425 -0.08655 0.000001000.00000 RFO step: Lambda0=1.614952767D-04 Lambda=-1.49556327D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04819646 RMS(Int)= 0.00104003 Iteration 2 RMS(Cart)= 0.00129123 RMS(Int)= 0.00029221 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00029221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60790 -0.00254 0.00000 0.00309 0.00319 2.61108 R2 4.05065 0.00506 0.00000 -0.00431 -0.00434 4.04631 R3 2.02975 0.00002 0.00000 -0.00013 -0.00013 2.02961 R4 2.03024 -0.00031 0.00000 -0.00044 -0.00044 2.02980 R5 2.61294 0.00184 0.00000 -0.00260 -0.00268 2.61025 R6 2.03462 0.00008 0.00000 -0.00056 -0.00056 2.03406 R7 4.02289 -0.00142 0.00000 0.02454 0.02458 4.04748 R8 2.02906 -0.00008 0.00000 0.00026 0.00026 2.02932 R9 2.02953 0.00097 0.00000 0.00084 0.00084 2.03037 R10 2.62205 -0.00148 0.00000 -0.01136 -0.01126 2.61079 R11 2.02817 0.00080 0.00000 0.00174 0.00174 2.02991 R12 2.02941 0.00001 0.00000 0.00024 0.00024 2.02965 R13 2.58849 0.00440 0.00000 0.02224 0.02212 2.61061 R14 2.03475 -0.00012 0.00000 -0.00082 -0.00082 2.03394 R15 2.03105 -0.00024 0.00000 -0.00083 -0.00083 2.03022 R16 2.02882 -0.00006 0.00000 0.00040 0.00040 2.02922 A1 1.81007 -0.00062 0.00000 -0.00340 -0.00429 1.80578 A2 2.08071 -0.00070 0.00000 0.00376 0.00372 2.08442 A3 2.09661 0.00001 0.00000 -0.01685 -0.01673 2.07988 A4 1.74625 0.00226 0.00000 0.02083 0.02133 1.76758 A5 1.58973 -0.00126 0.00000 -0.00263 -0.00263 1.58710 A6 1.99576 0.00055 0.00000 0.00582 0.00571 2.00147 A7 2.13755 -0.00316 0.00000 -0.01345 -0.01384 2.12371 A8 2.04120 0.00197 0.00000 0.00849 0.00868 2.04988 A9 2.04649 0.00092 0.00000 0.00349 0.00360 2.05009 A10 1.78093 0.00383 0.00000 0.02438 0.02344 1.80437 A11 2.09550 -0.00047 0.00000 -0.00455 -0.00426 2.09123 A12 2.05152 0.00053 0.00000 0.01921 0.01939 2.07091 A13 1.77565 -0.00235 0.00000 -0.01577 -0.01540 1.76025 A14 1.63149 -0.00173 0.00000 -0.03263 -0.03248 1.59901 A15 2.00506 -0.00001 0.00000 -0.00257 -0.00316 2.00189 A16 1.81246 -0.00005 0.00000 -0.00691 -0.00760 1.80486 A17 1.58273 0.00013 0.00000 0.00941 0.00947 1.59219 A18 1.78367 0.00039 0.00000 -0.01494 -0.01445 1.76922 A19 2.07475 0.00051 0.00000 0.00154 0.00164 2.07640 A20 2.07863 -0.00053 0.00000 0.00641 0.00635 2.08498 A21 2.00280 -0.00018 0.00000 -0.00130 -0.00132 2.00147 A22 2.13483 -0.00335 0.00000 -0.01195 -0.01259 2.12224 A23 2.04505 0.00177 0.00000 0.00625 0.00646 2.05151 A24 2.05047 0.00117 0.00000 -0.00031 -0.00017 2.05030 A25 1.77537 0.00176 0.00000 0.02945 0.02843 1.80380 A26 1.59769 -0.00023 0.00000 -0.00165 -0.00123 1.59646 A27 1.74982 -0.00077 0.00000 0.00523 0.00582 1.75563 A28 2.07777 -0.00075 0.00000 -0.00442 -0.00467 2.07309 A29 2.10782 -0.00027 0.00000 -0.01531 -0.01533 2.09248 A30 1.99846 0.00063 0.00000 0.00411 0.00388 2.00234 D1 1.08567 -0.00173 0.00000 0.02514 0.02470 1.11037 D2 -1.68656 -0.00115 0.00000 0.02863 0.02844 -1.65812 D3 3.00582 0.00032 0.00000 0.05030 0.04993 3.05575 D4 0.23358 0.00090 0.00000 0.05379 0.05366 0.28725 D5 -0.64997 0.00018 0.00000 0.03625 0.03612 -0.61385 D6 2.86099 0.00076 0.00000 0.03973 0.03985 2.90084 D7 0.11071 -0.00063 0.00000 -0.07344 -0.07366 0.03705 D8 -1.98557 -0.00007 0.00000 -0.07292 -0.07301 -2.05858 D9 2.28619 -0.00058 0.00000 -0.07737 -0.07739 2.20880 D10 -2.04664 -0.00057 0.00000 -0.08484 -0.08499 -2.13163 D11 2.14027 0.00000 0.00000 -0.08431 -0.08434 2.05593 D12 0.12884 -0.00051 0.00000 -0.08876 -0.08872 0.04012 D13 2.22994 -0.00110 0.00000 -0.09239 -0.09257 2.13736 D14 0.13366 -0.00054 0.00000 -0.09187 -0.09192 0.04173 D15 -1.87777 -0.00104 0.00000 -0.09632 -0.09630 -1.97407 D16 -1.17926 -0.00031 0.00000 0.03409 0.03421 -1.14505 D17 -3.12238 0.00012 0.00000 0.03857 0.03882 -3.08356 D18 0.57373 0.00000 0.00000 0.01580 0.01580 0.58953 D19 1.59192 -0.00069 0.00000 0.03157 0.03148 1.62341 D20 -0.35120 -0.00026 0.00000 0.03605 0.03610 -0.31510 D21 -2.93827 -0.00037 0.00000 0.01328 0.01308 -2.92519 D22 0.10346 -0.00067 0.00000 -0.06921 -0.06931 0.03415 D23 2.19823 -0.00011 0.00000 -0.06594 -0.06607 2.13216 D24 -2.06859 -0.00022 0.00000 -0.06671 -0.06687 -2.13547 D25 2.27769 -0.00060 0.00000 -0.07081 -0.07101 2.20669 D26 -1.91072 -0.00004 0.00000 -0.06754 -0.06777 -1.97849 D27 0.10564 -0.00015 0.00000 -0.06831 -0.06858 0.03706 D28 -1.97559 -0.00146 0.00000 -0.08470 -0.08444 -2.06004 D29 0.11918 -0.00090 0.00000 -0.08144 -0.08121 0.03797 D30 2.13554 -0.00101 0.00000 -0.08220 -0.08201 2.05353 D31 1.09907 -0.00110 0.00000 0.01508 0.01463 1.11370 D32 -1.69010 -0.00006 0.00000 0.03430 0.03411 -1.65599 D33 -0.62225 -0.00139 0.00000 0.00748 0.00737 -0.61488 D34 2.87176 -0.00035 0.00000 0.02670 0.02684 2.89861 D35 3.06637 -0.00093 0.00000 -0.00526 -0.00563 3.06074 D36 0.27719 0.00011 0.00000 0.01396 0.01385 0.29104 D37 -1.18899 0.00047 0.00000 0.04033 0.04040 -1.14859 D38 0.52899 0.00102 0.00000 0.05453 0.05436 0.58335 D39 -3.10158 0.00029 0.00000 0.01968 0.02005 -3.08153 D40 1.59916 -0.00047 0.00000 0.02230 0.02220 1.62136 D41 -2.96605 0.00009 0.00000 0.03649 0.03616 -2.92989 D42 -0.31344 -0.00064 0.00000 0.00164 0.00185 -0.31159 Item Value Threshold Converged? Maximum Force 0.005062 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.174534 0.001800 NO RMS Displacement 0.048043 0.001200 NO Predicted change in Energy=-7.729654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897053 -0.488622 2.575150 2 6 0 -0.005411 -1.434441 2.106569 3 6 0 0.056818 -1.772753 0.768801 4 6 0 -1.842603 -2.691628 0.400951 5 6 0 -2.489964 -2.587161 1.616988 6 6 0 -2.809467 -1.359369 2.163729 7 1 0 -0.970430 -0.310325 3.631727 8 1 0 0.384660 -2.143274 2.816493 9 1 0 -2.431706 -3.428493 2.285731 10 1 0 -3.066684 -0.550848 1.504679 11 1 0 -3.262890 -1.308101 3.135768 12 1 0 -1.131465 0.360008 1.959828 13 1 0 0.723504 -2.549839 0.444970 14 1 0 -0.135251 -1.011459 0.035365 15 1 0 -2.064855 -1.977216 -0.369821 16 1 0 -1.543929 -3.659191 0.042921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381726 0.000000 3 C 2.412832 1.381286 0.000000 4 C 3.236424 2.804448 2.141832 0.000000 5 C 2.803446 2.782347 2.805134 1.381570 0.000000 6 C 2.141213 2.805642 3.214389 2.411872 1.381478 7 H 1.074024 2.126265 3.374948 4.107213 3.398844 8 H 2.106872 1.076379 2.106611 3.331102 3.146317 9 H 3.328929 3.145671 3.351910 2.107703 1.076314 10 H 2.420140 3.242591 3.433778 2.701763 2.119384 11 H 2.565741 3.418535 4.103523 3.377957 2.130752 12 H 1.074124 2.123577 2.716474 3.499757 3.263260 13 H 3.378237 2.129869 1.073871 2.570398 3.420730 14 H 2.702630 2.117937 1.074424 2.423153 3.244848 15 H 3.500361 3.266255 2.416559 1.074183 2.121358 16 H 4.108909 3.402233 2.578360 1.074043 2.126479 6 7 8 9 10 6 C 0.000000 7 H 2.576347 0.000000 8 H 3.353066 2.420862 0.000000 9 H 2.106861 3.697296 3.140925 0.000000 10 H 1.074344 2.996075 4.021001 3.048619 0.000000 11 H 1.073816 2.548903 3.755539 2.430945 1.808973 12 H 2.411125 1.808459 3.049415 4.018654 2.186754 13 H 4.105268 4.247382 2.429863 3.757097 4.414121 14 H 3.435463 3.758048 3.047291 4.022425 3.311245 15 H 2.712021 4.470869 4.022474 3.048400 2.559675 16 H 3.374698 4.941996 3.702723 2.423131 3.757300 11 12 13 14 15 11 H 0.000000 12 H 2.951000 0.000000 13 H 4.967257 3.768676 0.000000 14 H 4.413913 2.564551 1.808825 0.000000 15 H 3.764593 3.429446 2.960865 2.195503 0.000000 16 H 4.248312 4.471981 2.556082 2.999152 1.808524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106340 1.180709 -0.161800 2 6 0 1.390990 -0.043055 0.413127 3 6 0 1.033818 -1.230807 -0.194843 4 6 0 -1.107166 -1.180399 -0.161845 5 6 0 -1.390033 0.042770 0.414850 6 6 0 -1.034045 1.230136 -0.194999 7 1 0 1.328842 2.082015 0.378264 8 1 0 1.570690 -0.062975 1.474212 9 1 0 -1.567689 0.063440 1.476200 10 1 0 -1.043746 1.283746 -1.267961 11 1 0 -1.217644 2.163592 0.303030 12 1 0 1.142686 1.277974 -1.230894 13 1 0 1.221854 -2.163358 0.303342 14 1 0 1.046339 -1.284500 -1.267852 15 1 0 -1.148830 -1.273506 -1.231174 16 1 0 -1.331920 -2.082557 0.375895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360234 3.7535341 2.3787833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7851300073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602749590 A.U. after 14 cycles Convg = 0.1926D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245815 -0.000262025 0.000111488 2 6 -0.000303019 -0.000026110 -0.000154748 3 6 0.000100524 0.000132274 -0.000151157 4 6 0.000441475 -0.000042234 -0.000099973 5 6 -0.000291258 0.000887382 0.000411539 6 6 0.000162498 -0.000377305 0.000195181 7 1 0.000044949 0.000301136 -0.000053604 8 1 -0.000049095 -0.000022625 -0.000024761 9 1 0.000062021 0.000020728 0.000000383 10 1 -0.000259059 -0.000140604 0.000050232 11 1 -0.000128760 -0.000282179 -0.000028634 12 1 0.000354747 -0.000131648 -0.000191013 13 1 -0.000044743 -0.000104502 0.000157056 14 1 0.000026376 -0.000187488 -0.000154649 15 1 0.000109393 0.000134306 0.000125819 16 1 0.000019768 0.000100895 -0.000193158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887382 RMS 0.000224729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000686397 RMS 0.000159683 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09117 0.00252 0.01066 0.01385 0.01549 Eigenvalues --- 0.01691 0.02352 0.02675 0.02856 0.03336 Eigenvalues --- 0.03371 0.03575 0.04270 0.04997 0.05435 Eigenvalues --- 0.05570 0.06052 0.06152 0.06293 0.06784 Eigenvalues --- 0.07254 0.08444 0.09849 0.10408 0.12806 Eigenvalues --- 0.13021 0.13350 0.20645 0.28531 0.34921 Eigenvalues --- 0.35143 0.35168 0.35287 0.35418 0.35665 Eigenvalues --- 0.35743 0.35801 0.35922 0.35981 0.36823 Eigenvalues --- 0.39107 0.476521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.60487 -0.58161 -0.16711 0.16448 -0.15490 R13 A1 A10 D17 A25 1 0.15316 0.10897 -0.10518 0.10443 0.10022 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04935 0.16448 -0.00036 -0.09117 2 R2 -0.61675 -0.58161 -0.00059 0.00252 3 R3 0.00310 -0.00113 0.00005 0.01066 4 R4 0.00415 -0.00066 -0.00006 0.01385 5 R5 -0.04925 -0.16711 -0.00010 0.01549 6 R6 -0.00003 -0.00076 0.00007 0.01691 7 R7 0.61481 0.60487 -0.00009 0.02352 8 R8 -0.00372 0.00039 0.00008 0.02675 9 R9 -0.00369 0.00023 0.00009 0.02856 10 R10 -0.04905 -0.15490 -0.00037 0.03336 11 R11 -0.00369 0.00022 -0.00003 0.03371 12 R12 -0.00372 -0.00010 0.00011 0.03575 13 R13 0.04859 0.15316 0.00045 0.04270 14 R14 -0.00003 0.00024 -0.00020 0.04997 15 R15 0.00361 -0.00047 -0.00004 0.05435 16 R16 0.00364 -0.00044 0.00001 0.05570 17 A1 0.11738 0.10897 0.00016 0.06052 18 A2 -0.02639 -0.02483 0.00002 0.06152 19 A3 -0.03502 -0.04247 -0.00013 0.06293 20 A4 -0.01077 -0.03907 0.00017 0.06784 21 A5 0.04793 0.06209 -0.00034 0.07254 22 A6 -0.01894 -0.00071 0.00004 0.08444 23 A7 -0.00295 -0.00680 -0.00035 0.09849 24 A8 -0.00681 -0.01821 -0.00014 0.10408 25 A9 0.00960 0.02246 -0.00013 0.12806 26 A10 -0.11660 -0.10518 -0.00002 0.13021 27 A11 0.02883 0.03510 0.00023 0.13350 28 A12 0.03360 0.05156 0.00058 0.20645 29 A13 0.00918 0.00647 0.00037 0.28531 30 A14 -0.04890 -0.07168 0.00007 0.34921 31 A15 0.01903 0.00066 -0.00005 0.35143 32 A16 -0.11659 -0.09440 -0.00004 0.35168 33 A17 -0.05409 -0.06576 0.00003 0.35287 34 A18 0.01925 0.01486 -0.00009 0.35418 35 A19 0.03667 0.04547 0.00016 0.35665 36 A20 0.02415 0.02854 0.00017 0.35743 37 A21 0.01874 0.00104 0.00002 0.35801 38 A22 0.00279 -0.00067 -0.00005 0.35922 39 A23 0.00700 0.01357 -0.00001 0.35981 40 A24 -0.00991 -0.01632 -0.00062 0.36823 41 A25 0.11643 0.10022 0.00004 0.39107 42 A26 0.04916 0.05447 -0.00007 0.47652 43 A27 -0.00991 -0.01720 0.000001000.00000 44 A28 -0.03357 -0.04201 0.000001000.00000 45 A29 -0.02767 -0.02755 0.000001000.00000 46 A30 -0.01867 -0.00026 0.000001000.00000 47 D1 0.05871 0.05257 0.000001000.00000 48 D2 0.05719 0.05556 0.000001000.00000 49 D3 0.11487 0.06837 0.000001000.00000 50 D4 0.11335 0.07137 0.000001000.00000 51 D5 -0.05754 -0.07304 0.000001000.00000 52 D6 -0.05906 -0.07004 0.000001000.00000 53 D7 0.00182 0.00151 0.000001000.00000 54 D8 0.00312 0.01276 0.000001000.00000 55 D9 0.01262 0.00310 0.000001000.00000 56 D10 -0.01189 0.00151 0.000001000.00000 57 D11 -0.01060 0.01277 0.000001000.00000 58 D12 -0.00110 0.00310 0.000001000.00000 59 D13 -0.00219 -0.00754 0.000001000.00000 60 D14 -0.00090 0.00371 0.000001000.00000 61 D15 0.00860 -0.00595 0.000001000.00000 62 D16 0.05870 0.05495 0.000001000.00000 63 D17 0.11585 0.10443 0.000001000.00000 64 D18 -0.05736 -0.07542 0.000001000.00000 65 D19 0.05689 0.04369 0.000001000.00000 66 D20 0.11403 0.09316 0.000001000.00000 67 D21 -0.05918 -0.08668 0.000001000.00000 68 D22 -0.00075 0.00165 0.000001000.00000 69 D23 0.00276 0.01458 0.000001000.00000 70 D24 0.01171 0.00211 0.000001000.00000 71 D25 -0.01131 0.00138 0.000001000.00000 72 D26 -0.00780 0.01431 0.000001000.00000 73 D27 0.00115 0.00184 0.000001000.00000 74 D28 -0.00171 -0.01335 0.000001000.00000 75 D29 0.00179 -0.00041 0.000001000.00000 76 D30 0.01074 -0.01288 0.000001000.00000 77 D31 -0.05978 -0.05423 0.000001000.00000 78 D32 -0.05738 -0.04056 0.000001000.00000 79 D33 0.06226 0.06551 0.000001000.00000 80 D34 0.06466 0.07918 0.000001000.00000 81 D35 -0.10604 -0.08827 0.000001000.00000 82 D36 -0.10363 -0.07460 0.000001000.00000 83 D37 -0.05860 -0.04463 0.000001000.00000 84 D38 0.05800 0.06585 0.000001000.00000 85 D39 -0.11524 -0.08082 0.000001000.00000 86 D40 -0.05757 -0.05222 0.000001000.00000 87 D41 0.05902 0.05826 0.000001000.00000 88 D42 -0.11421 -0.08841 0.000001000.00000 RFO step: Lambda0=1.405636218D-06 Lambda=-1.49912193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02831596 RMS(Int)= 0.00031731 Iteration 2 RMS(Cart)= 0.00042208 RMS(Int)= 0.00009190 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61108 -0.00003 0.00000 0.00057 0.00056 2.61164 R2 4.04631 0.00012 0.00000 -0.00411 -0.00412 4.04218 R3 2.02961 -0.00001 0.00000 -0.00015 -0.00015 2.02946 R4 2.02980 -0.00007 0.00000 0.00041 0.00041 2.03021 R5 2.61025 -0.00007 0.00000 -0.00075 -0.00073 2.60952 R6 2.03406 -0.00002 0.00000 -0.00005 -0.00005 2.03401 R7 4.04748 -0.00043 0.00000 -0.00770 -0.00769 4.03979 R8 2.02932 0.00000 0.00000 0.00015 0.00015 2.02948 R9 2.03037 -0.00003 0.00000 -0.00056 -0.00056 2.02981 R10 2.61079 0.00046 0.00000 0.00037 0.00035 2.61114 R11 2.02991 -0.00002 0.00000 0.00005 0.00005 2.02996 R12 2.02965 -0.00002 0.00000 -0.00036 -0.00036 2.02929 R13 2.61061 -0.00069 0.00000 -0.00145 -0.00144 2.60917 R14 2.03394 -0.00001 0.00000 0.00022 0.00022 2.03416 R15 2.03022 -0.00007 0.00000 -0.00020 -0.00020 2.03002 R16 2.02922 0.00001 0.00000 0.00045 0.00045 2.02967 A1 1.80578 0.00003 0.00000 0.00131 0.00097 1.80675 A2 2.08442 0.00007 0.00000 0.00384 0.00390 2.08833 A3 2.07988 -0.00022 0.00000 -0.01001 -0.01005 2.06982 A4 1.76758 -0.00005 0.00000 -0.00298 -0.00283 1.76475 A5 1.58710 0.00026 0.00000 0.01416 0.01430 1.60140 A6 2.00147 0.00002 0.00000 -0.00025 -0.00030 2.00118 A7 2.12371 0.00026 0.00000 0.00040 0.00022 2.12393 A8 2.04988 -0.00014 0.00000 -0.00023 -0.00016 2.04972 A9 2.05009 -0.00009 0.00000 -0.00034 -0.00026 2.04983 A10 1.80437 -0.00027 0.00000 -0.00266 -0.00291 1.80147 A11 2.09123 -0.00002 0.00000 -0.00360 -0.00356 2.08767 A12 2.07091 0.00014 0.00000 0.00565 0.00565 2.07657 A13 1.76025 0.00011 0.00000 0.00539 0.00554 1.76579 A14 1.59901 0.00000 0.00000 -0.00634 -0.00630 1.59272 A15 2.00189 -0.00003 0.00000 -0.00006 -0.00007 2.00182 A16 1.80486 0.00013 0.00000 0.00334 0.00303 1.80789 A17 1.59219 -0.00005 0.00000 -0.00082 -0.00074 1.59145 A18 1.76922 -0.00017 0.00000 -0.00841 -0.00826 1.76096 A19 2.07640 -0.00001 0.00000 -0.00094 -0.00093 2.07547 A20 2.08498 0.00006 0.00000 0.00400 0.00406 2.08904 A21 2.00147 -0.00001 0.00000 -0.00033 -0.00037 2.00111 A22 2.12224 0.00029 0.00000 0.00309 0.00295 2.12519 A23 2.05151 -0.00020 0.00000 -0.00352 -0.00346 2.04805 A24 2.05030 -0.00007 0.00000 -0.00002 0.00004 2.05034 A25 1.80380 -0.00029 0.00000 -0.00185 -0.00216 1.80164 A26 1.59646 0.00019 0.00000 0.00143 0.00149 1.59795 A27 1.75563 0.00033 0.00000 0.01756 0.01775 1.77339 A28 2.07309 -0.00009 0.00000 -0.00063 -0.00061 2.07248 A29 2.09248 -0.00003 0.00000 -0.00679 -0.00680 2.08569 A30 2.00234 0.00001 0.00000 -0.00093 -0.00104 2.00130 D1 1.11037 0.00021 0.00000 0.02569 0.02560 1.13598 D2 -1.65812 0.00016 0.00000 0.02628 0.02626 -1.63187 D3 3.05575 0.00021 0.00000 0.02473 0.02463 3.08038 D4 0.28725 0.00016 0.00000 0.02532 0.02529 0.31254 D5 -0.61385 -0.00004 0.00000 0.01132 0.01136 -0.60249 D6 2.90084 -0.00009 0.00000 0.01191 0.01201 2.91285 D7 0.03705 -0.00006 0.00000 -0.04594 -0.04593 -0.00888 D8 -2.05858 0.00003 0.00000 -0.04539 -0.04536 -2.10394 D9 2.20880 -0.00007 0.00000 -0.04682 -0.04682 2.16198 D10 -2.13163 -0.00013 0.00000 -0.04945 -0.04943 -2.18106 D11 2.05593 -0.00005 0.00000 -0.04890 -0.04886 2.00706 D12 0.04012 -0.00014 0.00000 -0.05032 -0.05032 -0.01020 D13 2.13736 -0.00020 0.00000 -0.05209 -0.05208 2.08528 D14 0.04173 -0.00012 0.00000 -0.05154 -0.05151 -0.00978 D15 -1.97407 -0.00021 0.00000 -0.05296 -0.05297 -2.02704 D16 -1.14505 0.00003 0.00000 0.01901 0.01915 -1.12590 D17 -3.08356 0.00009 0.00000 0.01588 0.01598 -3.06758 D18 0.58953 -0.00008 0.00000 0.01178 0.01180 0.60134 D19 1.62341 0.00007 0.00000 0.01845 0.01851 1.64192 D20 -0.31510 0.00013 0.00000 0.01532 0.01534 -0.29976 D21 -2.92519 -0.00004 0.00000 0.01122 0.01116 -2.91403 D22 0.03415 0.00001 0.00000 -0.04076 -0.04075 -0.00659 D23 2.13216 0.00001 0.00000 -0.04143 -0.04143 2.09073 D24 -2.13547 -0.00004 0.00000 -0.04296 -0.04294 -2.17841 D25 2.20669 -0.00008 0.00000 -0.04351 -0.04350 2.16319 D26 -1.97849 -0.00008 0.00000 -0.04418 -0.04418 -2.02268 D27 0.03706 -0.00012 0.00000 -0.04571 -0.04569 -0.00863 D28 -2.06004 -0.00010 0.00000 -0.04434 -0.04434 -2.10437 D29 0.03797 -0.00010 0.00000 -0.04501 -0.04502 -0.00705 D30 2.05353 -0.00014 0.00000 -0.04654 -0.04653 2.00699 D31 1.11370 0.00017 0.00000 0.02004 0.01995 1.13365 D32 -1.65599 0.00014 0.00000 0.02145 0.02143 -1.63456 D33 -0.61488 0.00016 0.00000 0.01933 0.01932 -0.59556 D34 2.89861 0.00012 0.00000 0.02074 0.02081 2.91942 D35 3.06074 0.00008 0.00000 0.01384 0.01374 3.07448 D36 0.29104 0.00005 0.00000 0.01525 0.01523 0.30627 D37 -1.14859 0.00013 0.00000 0.02537 0.02549 -1.12310 D38 0.58335 0.00016 0.00000 0.02576 0.02577 0.60912 D39 -3.08153 -0.00007 0.00000 0.00799 0.00813 -3.07340 D40 1.62136 0.00014 0.00000 0.02325 0.02329 1.64464 D41 -2.92989 0.00016 0.00000 0.02365 0.02357 -2.90632 D42 -0.31159 -0.00006 0.00000 0.00587 0.00593 -0.30566 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.083948 0.001800 NO RMS Displacement 0.028320 0.001200 NO Predicted change in Energy=-7.815771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903082 -0.480063 2.555690 2 6 0 -0.008827 -1.434024 2.108194 3 6 0 0.066682 -1.789270 0.775911 4 6 0 -1.843848 -2.669869 0.395844 5 6 0 -2.488030 -2.586503 1.615406 6 6 0 -2.811997 -1.371055 2.184710 7 1 0 -0.973673 -0.269381 3.606396 8 1 0 0.371429 -2.135169 2.830922 9 1 0 -2.421318 -3.439086 2.269131 10 1 0 -3.098555 -0.559485 1.541879 11 1 0 -3.255656 -1.346491 3.162543 12 1 0 -1.130268 0.352179 1.915404 13 1 0 0.725054 -2.582468 0.474648 14 1 0 -0.103893 -1.038690 0.026722 15 1 0 -2.058422 -1.933559 -0.356307 16 1 0 -1.552323 -3.629777 0.012757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382022 0.000000 3 C 2.412898 1.380898 0.000000 4 C 3.216399 2.797635 2.137763 0.000000 5 C 2.798800 2.778038 2.804797 1.381757 0.000000 6 C 2.139031 2.804921 3.232092 2.413353 1.380716 7 H 1.073943 2.128833 3.376988 4.102096 3.409746 8 H 2.107013 1.076353 2.106084 3.335111 3.139695 9 H 3.338109 3.141065 3.337925 2.105795 1.076432 10 H 2.419550 3.260667 3.481064 2.709503 2.118241 11 H 2.579452 3.414851 4.114608 3.376263 2.126150 12 H 1.074340 2.117857 2.704984 3.457027 3.251056 13 H 3.376635 2.127434 1.073953 2.571597 3.409582 14 H 2.710433 2.120814 1.074127 2.413387 3.256339 15 H 3.453576 3.244093 2.412220 1.074209 2.120978 16 H 4.099843 3.405079 2.567303 1.073855 2.128955 6 7 8 9 10 6 C 0.000000 7 H 2.571830 0.000000 8 H 3.337014 2.427308 0.000000 9 H 2.106303 3.732423 3.132929 0.000000 10 H 1.074240 2.976829 4.023083 3.046251 0.000000 11 H 1.074054 2.562151 3.726624 2.423481 1.808483 12 H 2.422865 1.808400 3.046336 4.020650 2.201092 13 H 4.111273 4.247810 2.424284 3.722045 4.455494 14 H 3.478679 3.763299 3.048235 4.020044 3.390183 15 H 2.709438 4.432740 4.012886 3.048152 2.563799 16 H 3.377275 4.953921 3.725148 2.425436 3.762411 11 12 13 14 15 11 H 0.000000 12 H 2.993010 0.000000 13 H 4.959684 3.759009 0.000000 14 H 4.456649 2.560290 1.808602 0.000000 15 H 3.763020 3.353616 2.976460 2.183503 0.000000 16 H 4.246868 4.433302 2.548852 2.968480 1.808176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026791 1.238294 -0.181563 2 6 0 1.387937 0.044772 0.414311 3 6 0 1.110995 -1.173125 -0.174679 4 6 0 -1.025771 -1.238038 -0.181653 5 6 0 -1.388663 -0.044577 0.412665 6 6 0 -1.111256 1.173791 -0.174702 7 1 0 1.207582 2.164331 0.331393 8 1 0 1.563791 0.053776 1.476163 9 1 0 -1.567248 -0.055006 1.474128 10 1 0 -1.146200 1.250922 -1.245599 11 1 0 -1.353135 2.080295 0.348116 12 1 0 1.054168 1.306824 -1.253365 13 1 0 1.345063 -2.081218 0.348727 14 1 0 1.140440 -1.252000 -1.245502 15 1 0 -1.042259 -1.310758 -1.253271 16 1 0 -1.202400 -2.163870 0.332937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352082 3.7623902 2.3813678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8743966908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602779436 A.U. after 13 cycles Convg = 0.1566D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486798 0.000296035 -0.000052164 2 6 -0.000021205 0.000253170 0.000582643 3 6 -0.000101040 -0.000097482 0.000134310 4 6 -0.000533693 -0.000136106 0.000061944 5 6 0.000635823 -0.001523272 -0.001131888 6 6 -0.000086651 0.000738923 -0.000175986 7 1 -0.000152467 -0.000165297 0.000022894 8 1 0.000030036 -0.000033199 -0.000006048 9 1 -0.000050323 0.000035312 0.000051014 10 1 0.000256782 0.000320463 0.000138744 11 1 0.000398571 0.000296556 0.000128809 12 1 -0.000519396 0.000019519 0.000068768 13 1 0.000014358 0.000034976 -0.000036174 14 1 0.000141991 0.000160162 0.000119688 15 1 -0.000389670 -0.000084671 0.000021395 16 1 -0.000109914 -0.000115090 0.000072052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523272 RMS 0.000373751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001306162 RMS 0.000277734 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09289 0.00292 0.00898 0.01344 0.01444 Eigenvalues --- 0.01700 0.02376 0.02691 0.02849 0.03338 Eigenvalues --- 0.03561 0.03664 0.04583 0.05252 0.05449 Eigenvalues --- 0.05890 0.06095 0.06170 0.06417 0.06818 Eigenvalues --- 0.07601 0.08651 0.10384 0.10994 0.12823 Eigenvalues --- 0.13077 0.13933 0.20802 0.28620 0.34929 Eigenvalues --- 0.35151 0.35169 0.35288 0.35453 0.35697 Eigenvalues --- 0.35774 0.35808 0.35923 0.35984 0.37698 Eigenvalues --- 0.39147 0.477501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R10 1 0.58351 -0.58009 0.16644 -0.16619 0.15356 R13 A1 A10 D17 D42 1 -0.15183 -0.11475 0.10840 -0.10626 0.10160 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04945 -0.16619 -0.00056 -0.09289 2 R2 -0.61613 0.58351 0.00012 0.00292 3 R3 0.00313 0.00078 -0.00002 0.00898 4 R4 0.00417 -0.00030 0.00003 0.01344 5 R5 -0.04887 0.16644 -0.00001 0.01444 6 R6 -0.00001 0.00071 -0.00002 0.01700 7 R7 0.61551 -0.58009 0.00002 0.02376 8 R8 -0.00369 -0.00038 -0.00003 0.02691 9 R9 -0.00366 -0.00008 -0.00002 0.02849 10 R10 -0.04926 0.15356 0.00013 0.03338 11 R11 -0.00366 0.00009 -0.00002 0.03561 12 R12 -0.00369 0.00003 -0.00019 0.03664 13 R13 0.04858 -0.15183 -0.00031 0.04583 14 R14 -0.00001 -0.00063 -0.00035 0.05252 15 R15 0.00364 -0.00003 0.00011 0.05449 16 R16 0.00367 -0.00017 -0.00029 0.05890 17 A1 0.11754 -0.11475 -0.00019 0.06095 18 A2 -0.02744 0.02785 -0.00014 0.06170 19 A3 -0.03577 0.05451 0.00033 0.06417 20 A4 -0.01066 0.02888 0.00014 0.06818 21 A5 0.04860 -0.08024 0.00059 0.07601 22 A6 -0.01943 0.00481 0.00034 0.08651 23 A7 0.00025 0.00448 0.00015 0.10384 24 A8 -0.00836 0.01894 0.00111 0.10994 25 A9 0.00813 -0.02053 -0.00023 0.12823 26 A10 -0.11621 0.10840 -0.00004 0.13077 27 A11 0.02792 -0.03492 -0.00102 0.13933 28 A12 0.03374 -0.05160 -0.00063 0.20802 29 A13 0.00929 -0.00896 -0.00054 0.28620 30 A14 -0.04885 0.07061 -0.00010 0.34929 31 A15 0.01899 -0.00017 0.00006 0.35151 32 A16 -0.11723 0.08137 0.00004 0.35169 33 A17 -0.05356 0.07687 -0.00002 0.35288 34 A18 0.01948 -0.01208 0.00015 0.35453 35 A19 0.03581 -0.05023 -0.00014 0.35697 36 A20 0.02451 -0.02688 -0.00024 0.35774 37 A21 0.01829 0.00305 -0.00013 0.35808 38 A22 -0.00032 0.00139 0.00002 0.35923 39 A23 0.00848 -0.01058 -0.00004 0.35984 40 A24 -0.00827 0.01430 -0.00144 0.37698 41 A25 0.11613 -0.09547 -0.00033 0.39147 42 A26 0.04949 -0.06443 0.00028 0.47750 43 A27 -0.00937 -0.00804 0.000001000.00000 44 A28 -0.03470 0.04925 0.000001000.00000 45 A29 -0.02853 0.03461 0.000001000.00000 46 A30 -0.01971 0.00390 0.000001000.00000 47 D1 0.05857 -0.05486 0.000001000.00000 48 D2 0.05687 -0.05930 0.000001000.00000 49 D3 0.11502 -0.08642 0.000001000.00000 50 D4 0.11332 -0.09085 0.000001000.00000 51 D5 -0.05687 0.09020 0.000001000.00000 52 D6 -0.05857 0.08577 0.000001000.00000 53 D7 -0.00038 0.00611 0.000001000.00000 54 D8 0.00209 -0.01068 0.000001000.00000 55 D9 0.01166 0.00185 0.000001000.00000 56 D10 -0.01292 0.00929 0.000001000.00000 57 D11 -0.01044 -0.00749 0.000001000.00000 58 D12 -0.00088 0.00504 0.000001000.00000 59 D13 -0.00289 0.01930 0.000001000.00000 60 D14 -0.00042 0.00251 0.000001000.00000 61 D15 0.00915 0.01505 0.000001000.00000 62 D16 0.05898 -0.05791 0.000001000.00000 63 D17 0.11571 -0.10626 0.000001000.00000 64 D18 -0.05757 0.07402 0.000001000.00000 65 D19 0.05732 -0.04544 0.000001000.00000 66 D20 0.11405 -0.09379 0.000001000.00000 67 D21 -0.05923 0.08649 0.000001000.00000 68 D22 0.00136 -0.00564 0.000001000.00000 69 D23 0.00379 -0.02219 0.000001000.00000 70 D24 0.01282 -0.00331 0.000001000.00000 71 D25 -0.01039 -0.00458 0.000001000.00000 72 D26 -0.00797 -0.02113 0.000001000.00000 73 D27 0.00107 -0.00226 0.000001000.00000 74 D28 -0.00100 0.01037 0.000001000.00000 75 D29 0.00143 -0.00618 0.000001000.00000 76 D30 0.01046 0.01270 0.000001000.00000 77 D31 -0.05894 0.06113 0.000001000.00000 78 D32 -0.05694 0.04283 0.000001000.00000 79 D33 0.06298 -0.06227 0.000001000.00000 80 D34 0.06498 -0.08057 0.000001000.00000 81 D35 -0.10556 0.09054 0.000001000.00000 82 D36 -0.10356 0.07224 0.000001000.00000 83 D37 -0.05897 0.02780 0.000001000.00000 84 D38 0.05737 -0.08923 0.000001000.00000 85 D39 -0.11528 0.08834 0.000001000.00000 86 D40 -0.05757 0.04106 0.000001000.00000 87 D41 0.05877 -0.07597 0.000001000.00000 88 D42 -0.11387 0.10160 0.000001000.00000 RFO step: Lambda0=3.353014185D-06 Lambda=-4.99865112D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00616745 RMS(Int)= 0.00001754 Iteration 2 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 -0.00018 0.00000 -0.00133 -0.00133 2.61032 R2 4.04218 -0.00045 0.00000 0.00105 0.00105 4.04323 R3 2.02946 0.00000 0.00000 0.00000 0.00000 2.02945 R4 2.03021 0.00008 0.00000 -0.00013 -0.00013 2.03007 R5 2.60952 0.00029 0.00000 0.00135 0.00135 2.61087 R6 2.03401 0.00003 0.00000 0.00004 0.00004 2.03405 R7 4.03979 0.00068 0.00000 0.00286 0.00286 4.04265 R8 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R9 2.02981 0.00001 0.00000 0.00025 0.00025 2.03005 R10 2.61114 -0.00080 0.00000 -0.00056 -0.00056 2.61058 R11 2.02996 0.00000 0.00000 0.00007 0.00007 2.03003 R12 2.02929 0.00005 0.00000 0.00019 0.00019 2.02948 R13 2.60917 0.00131 0.00000 0.00144 0.00144 2.61061 R14 2.03416 0.00000 0.00000 -0.00010 -0.00010 2.03406 R15 2.03002 0.00009 0.00000 0.00002 0.00002 2.03004 R16 2.02967 -0.00004 0.00000 -0.00021 -0.00021 2.02946 A1 1.80675 -0.00027 0.00000 -0.00248 -0.00249 1.80426 A2 2.08833 -0.00005 0.00000 -0.00001 -0.00002 2.08831 A3 2.06982 0.00035 0.00000 0.00426 0.00424 2.07406 A4 1.76475 0.00013 0.00000 -0.00043 -0.00043 1.76432 A5 1.60140 -0.00033 0.00000 -0.00584 -0.00582 1.59557 A6 2.00118 -0.00005 0.00000 0.00031 0.00030 2.00147 A7 2.12393 -0.00022 0.00000 -0.00028 -0.00029 2.12364 A8 2.04972 0.00018 0.00000 0.00028 0.00029 2.05000 A9 2.04983 0.00003 0.00000 -0.00003 -0.00002 2.04981 A10 1.80147 0.00050 0.00000 0.00353 0.00352 1.80499 A11 2.08767 0.00005 0.00000 0.00043 0.00043 2.08811 A12 2.07657 -0.00026 0.00000 -0.00259 -0.00260 2.07396 A13 1.76579 -0.00030 0.00000 -0.00175 -0.00175 1.76404 A14 1.59272 0.00007 0.00000 0.00273 0.00273 1.59545 A15 2.00182 0.00005 0.00000 -0.00022 -0.00022 2.00160 A16 1.80789 -0.00051 0.00000 -0.00355 -0.00356 1.80433 A17 1.59145 0.00027 0.00000 0.00388 0.00388 1.59533 A18 1.76096 0.00042 0.00000 0.00363 0.00363 1.76459 A19 2.07547 -0.00004 0.00000 -0.00107 -0.00107 2.07440 A20 2.08904 -0.00006 0.00000 -0.00128 -0.00127 2.08777 A21 2.00111 0.00003 0.00000 0.00056 0.00055 2.00165 A22 2.12519 -0.00027 0.00000 -0.00124 -0.00124 2.12395 A23 2.04805 0.00029 0.00000 0.00176 0.00176 2.04980 A24 2.05034 -0.00004 0.00000 -0.00063 -0.00063 2.04970 A25 1.80164 0.00056 0.00000 0.00325 0.00324 1.80488 A26 1.59795 -0.00026 0.00000 -0.00277 -0.00277 1.59518 A27 1.77339 -0.00070 0.00000 -0.00934 -0.00933 1.76406 A28 2.07248 0.00011 0.00000 0.00205 0.00204 2.07453 A29 2.08569 0.00010 0.00000 0.00213 0.00213 2.08782 A30 2.00130 -0.00003 0.00000 0.00026 0.00023 2.00153 D1 1.13598 -0.00023 0.00000 -0.00611 -0.00611 1.12986 D2 -1.63187 -0.00019 0.00000 -0.00604 -0.00604 -1.63791 D3 3.08038 -0.00029 0.00000 -0.00840 -0.00841 3.07197 D4 0.31254 -0.00025 0.00000 -0.00833 -0.00833 0.30420 D5 -0.60249 0.00020 0.00000 0.00087 0.00088 -0.60161 D6 2.91285 0.00024 0.00000 0.00094 0.00095 2.91380 D7 -0.00888 -0.00010 0.00000 0.00840 0.00840 -0.00048 D8 -2.10394 -0.00023 0.00000 0.00652 0.00653 -2.09741 D9 2.16198 -0.00005 0.00000 0.00812 0.00811 2.17009 D10 -2.18106 0.00001 0.00000 0.00960 0.00960 -2.17146 D11 2.00706 -0.00012 0.00000 0.00772 0.00773 2.01479 D12 -0.01020 0.00006 0.00000 0.00931 0.00931 -0.00089 D13 2.08528 0.00012 0.00000 0.01069 0.01069 2.09598 D14 -0.00978 -0.00001 0.00000 0.00881 0.00882 -0.00095 D15 -2.02704 0.00017 0.00000 0.01041 0.01040 -2.01664 D16 -1.12590 -0.00016 0.00000 -0.00406 -0.00405 -1.12995 D17 -3.06758 -0.00017 0.00000 -0.00455 -0.00455 -3.07213 D18 0.60134 0.00014 0.00000 0.00045 0.00045 0.60179 D19 1.64192 -0.00017 0.00000 -0.00406 -0.00406 1.63786 D20 -0.29976 -0.00018 0.00000 -0.00456 -0.00456 -0.30432 D21 -2.91403 0.00013 0.00000 0.00045 0.00044 -2.91359 D22 -0.00659 -0.00017 0.00000 0.00654 0.00654 -0.00005 D23 2.09073 -0.00021 0.00000 0.00597 0.00597 2.09670 D24 -2.17841 -0.00008 0.00000 0.00782 0.00783 -2.17058 D25 2.16319 -0.00003 0.00000 0.00769 0.00769 2.17088 D26 -2.02268 -0.00008 0.00000 0.00712 0.00712 -2.01556 D27 -0.00863 0.00006 0.00000 0.00898 0.00898 0.00035 D28 -2.10437 0.00000 0.00000 0.00789 0.00788 -2.09649 D29 -0.00705 -0.00005 0.00000 0.00732 0.00731 0.00026 D30 2.00699 0.00009 0.00000 0.00917 0.00917 2.01617 D31 1.13365 -0.00025 0.00000 -0.00409 -0.00409 1.12956 D32 -1.63456 -0.00018 0.00000 -0.00362 -0.00362 -1.63818 D33 -0.59556 -0.00026 0.00000 -0.00623 -0.00623 -0.60178 D34 2.91942 -0.00018 0.00000 -0.00576 -0.00576 2.91366 D35 3.07448 -0.00012 0.00000 -0.00268 -0.00268 3.07180 D36 0.30627 -0.00005 0.00000 -0.00222 -0.00222 0.30406 D37 -1.12310 -0.00028 0.00000 -0.00646 -0.00645 -1.12955 D38 0.60912 -0.00023 0.00000 -0.00714 -0.00714 0.60198 D39 -3.07340 0.00014 0.00000 0.00186 0.00187 -3.07154 D40 1.64464 -0.00030 0.00000 -0.00644 -0.00644 1.63821 D41 -2.90632 -0.00024 0.00000 -0.00712 -0.00712 -2.91344 D42 -0.30566 0.00013 0.00000 0.00188 0.00189 -0.30377 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.019289 0.001800 NO RMS Displacement 0.006170 0.001200 NO Predicted change in Energy=-2.336798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901093 -0.480011 2.560322 2 6 0 -0.008597 -1.433088 2.109609 3 6 0 0.063316 -1.786524 0.775903 4 6 0 -1.844740 -2.675477 0.394324 5 6 0 -2.487744 -2.588165 1.613896 6 6 0 -2.809391 -1.369367 2.179185 7 1 0 -0.974579 -0.276225 3.612186 8 1 0 0.373403 -2.135452 2.830259 9 1 0 -2.422165 -3.437963 2.271265 10 1 0 -3.088888 -0.556523 1.534837 11 1 0 -3.250713 -1.338012 3.157762 12 1 0 -1.133101 0.354285 1.924573 13 1 0 0.723656 -2.576539 0.470678 14 1 0 -0.109078 -1.032688 0.030222 15 1 0 -2.064143 -1.943766 -0.360966 16 1 0 -1.552871 -3.637197 0.015794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381320 0.000000 3 C 2.412718 1.381615 0.000000 4 C 3.225226 2.803062 2.139279 0.000000 5 C 2.803122 2.779587 2.802278 1.381460 0.000000 6 C 2.139584 2.802383 3.224231 2.412924 1.381476 7 H 1.073940 2.128189 3.376792 4.107094 3.409970 8 H 2.106583 1.076372 2.106723 3.338497 3.141759 9 H 3.338666 3.141810 3.337810 2.106588 1.076379 10 H 2.417420 3.253755 3.467747 2.708992 2.120187 11 H 2.571734 3.408663 4.105752 3.376709 2.128034 12 H 1.074269 2.119776 2.708121 3.468076 3.254165 13 H 3.376662 2.128326 1.073935 2.571434 3.408837 14 H 2.708163 2.119969 1.074258 2.417405 3.253549 15 H 3.468312 3.254198 2.417287 1.074244 2.120086 16 H 4.106976 3.409830 2.571929 1.073955 2.128000 6 7 8 9 10 6 C 0.000000 7 H 2.571961 0.000000 8 H 3.337808 2.425941 0.000000 9 H 2.106540 3.726951 3.134360 0.000000 10 H 1.074253 2.977289 4.019776 3.047875 0.000000 11 H 1.073946 2.552387 3.725237 2.425317 1.808535 12 H 2.417799 1.808510 3.047723 4.020327 2.192388 13 H 4.105932 4.247884 2.425873 3.725635 4.443916 14 H 3.467433 3.761888 3.047800 4.019701 3.371923 15 H 2.708819 4.444523 4.020236 3.047859 2.562931 16 H 3.376708 4.956267 3.726524 2.425390 3.762631 11 12 13 14 15 11 H 0.000000 12 H 2.978070 0.000000 13 H 4.954793 3.761793 0.000000 14 H 4.443490 2.561423 1.808569 0.000000 15 H 3.762490 3.372176 2.977222 2.192116 0.000000 16 H 4.247456 4.444274 2.552349 2.977955 1.808606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073221 1.203629 -0.178433 2 6 0 1.389752 -0.003419 0.413927 3 6 0 1.066225 -1.209079 -0.178166 4 6 0 -1.073047 -1.203780 -0.178448 5 6 0 -1.389827 0.003492 0.413649 6 6 0 -1.066356 1.209135 -0.178184 7 1 0 1.282181 2.120757 0.339794 8 1 0 1.567004 -0.003861 1.475604 9 1 0 -1.567346 0.003918 1.475288 10 1 0 -1.092479 1.284424 -1.249478 11 1 0 -1.270198 2.126915 0.340938 12 1 0 1.099899 1.277760 -1.249809 13 1 0 1.270126 -2.127110 0.340466 14 1 0 1.092664 -1.283653 -1.249506 15 1 0 -1.099446 -1.278498 -1.249766 16 1 0 -1.282214 -2.120523 0.340405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349668 3.7596321 2.3804633 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8406767219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802311 A.U. after 12 cycles Convg = 0.7085D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037011 0.000107748 -0.000014286 2 6 0.000063482 -0.000143981 -0.000081327 3 6 0.000020480 0.000051642 0.000046579 4 6 0.000026555 0.000016802 -0.000007153 5 6 -0.000028407 0.000054561 0.000107941 6 6 -0.000112408 -0.000057537 -0.000020196 7 1 -0.000005371 -0.000029485 0.000002593 8 1 -0.000003302 0.000000703 0.000006703 9 1 0.000006953 -0.000001477 -0.000004879 10 1 0.000022556 -0.000002389 -0.000009424 11 1 -0.000001704 0.000009766 -0.000001762 12 1 -0.000044787 -0.000014029 0.000003976 13 1 0.000007016 0.000000986 0.000008683 14 1 -0.000002988 -0.000014166 -0.000019434 15 1 -0.000002704 0.000001098 -0.000004629 16 1 0.000017618 0.000019756 -0.000013385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143981 RMS 0.000042872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093453 RMS 0.000023985 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09281 0.00049 0.00418 0.01334 0.01466 Eigenvalues --- 0.01700 0.02385 0.02778 0.02912 0.03509 Eigenvalues --- 0.03575 0.03655 0.04686 0.05421 0.05452 Eigenvalues --- 0.05964 0.06090 0.06173 0.06415 0.06740 Eigenvalues --- 0.07831 0.08547 0.10371 0.11349 0.12825 Eigenvalues --- 0.13149 0.14394 0.21031 0.28671 0.34930 Eigenvalues --- 0.35152 0.35170 0.35290 0.35464 0.35704 Eigenvalues --- 0.35777 0.35812 0.35924 0.35985 0.38019 Eigenvalues --- 0.39156 0.477941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R10 1 0.58657 -0.57108 0.16514 -0.16320 0.15481 R13 A1 A10 D17 D42 1 -0.15105 -0.11056 0.10609 -0.10371 0.10018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04925 -0.16320 0.00004 -0.09281 2 R2 -0.61660 0.58657 0.00000 0.00049 3 R3 0.00311 0.00072 0.00001 0.00418 4 R4 0.00415 -0.00070 0.00000 0.01334 5 R5 -0.04918 0.16514 0.00002 0.01466 6 R6 -0.00003 0.00095 0.00000 0.01700 7 R7 0.61501 -0.57108 0.00000 0.02385 8 R8 -0.00371 -0.00016 -0.00001 0.02778 9 R9 -0.00368 0.00007 0.00002 0.02912 10 R10 -0.04905 0.15481 0.00003 0.03509 11 R11 -0.00368 0.00036 -0.00001 0.03575 12 R12 -0.00371 -0.00017 -0.00001 0.03655 13 R13 0.04871 -0.15105 -0.00004 0.04686 14 R14 -0.00003 -0.00090 -0.00002 0.05421 15 R15 0.00361 -0.00021 0.00000 0.05452 16 R16 0.00365 -0.00035 0.00003 0.05964 17 A1 0.11732 -0.11056 -0.00001 0.06090 18 A2 -0.02689 0.02427 0.00000 0.06173 19 A3 -0.03503 0.05782 -0.00001 0.06415 20 A4 -0.01069 0.02814 -0.00001 0.06740 21 A5 0.04828 -0.08612 0.00001 0.07831 22 A6 -0.01908 0.00491 -0.00001 0.08547 23 A7 -0.00058 0.00783 -0.00003 0.10371 24 A8 -0.00800 0.01635 0.00007 0.11349 25 A9 0.00847 -0.02097 0.00000 0.12825 26 A10 -0.11652 0.10609 -0.00004 0.13149 27 A11 0.02833 -0.03836 0.00011 0.14394 28 A12 0.03413 -0.04959 -0.00004 0.21031 29 A13 0.00930 -0.00397 -0.00005 0.28671 30 A14 -0.04895 0.07279 0.00001 0.34930 31 A15 0.01912 -0.00176 0.00000 0.35152 32 A16 -0.11675 0.08498 0.00000 0.35170 33 A17 -0.05390 0.07803 -0.00001 0.35290 34 A18 0.01916 -0.01572 -0.00002 0.35464 35 A19 0.03611 -0.05193 0.00002 0.35704 36 A20 0.02454 -0.02472 0.00001 0.35777 37 A21 0.01856 0.00123 0.00001 0.35812 38 A22 0.00045 -0.00217 0.00001 0.35924 39 A23 0.00812 -0.00964 0.00000 0.35985 40 A24 -0.00869 0.01610 0.00013 0.38019 41 A25 0.11648 -0.09635 0.00003 0.39156 42 A26 0.04919 -0.06812 0.00001 0.47794 43 A27 -0.00977 -0.00787 0.000001000.00000 44 A28 -0.03440 0.04861 0.000001000.00000 45 A29 -0.02789 0.03651 0.000001000.00000 46 A30 -0.01913 0.00321 0.000001000.00000 47 D1 0.05840 -0.05787 0.000001000.00000 48 D2 0.05697 -0.06310 0.000001000.00000 49 D3 0.11480 -0.08902 0.000001000.00000 50 D4 0.11336 -0.09425 0.000001000.00000 51 D5 -0.05736 0.09131 0.000001000.00000 52 D6 -0.05880 0.08608 0.000001000.00000 53 D7 0.00012 0.00962 0.000001000.00000 54 D8 0.00227 -0.00520 0.000001000.00000 55 D9 0.01184 0.00802 0.000001000.00000 56 D10 -0.01266 0.01522 0.000001000.00000 57 D11 -0.01051 0.00040 0.000001000.00000 58 D12 -0.00094 0.01362 0.000001000.00000 59 D13 -0.00284 0.02649 0.000001000.00000 60 D14 -0.00069 0.01167 0.000001000.00000 61 D15 0.00887 0.02489 0.000001000.00000 62 D16 0.05912 -0.05234 0.000001000.00000 63 D17 0.11597 -0.10371 0.000001000.00000 64 D18 -0.05724 0.08102 0.000001000.00000 65 D19 0.05720 -0.03951 0.000001000.00000 66 D20 0.11405 -0.09087 0.000001000.00000 67 D21 -0.05916 0.09385 0.000001000.00000 68 D22 0.00091 -0.00797 0.000001000.00000 69 D23 0.00349 -0.02533 0.000001000.00000 70 D24 0.01250 -0.00809 0.000001000.00000 71 D25 -0.01054 -0.00950 0.000001000.00000 72 D26 -0.00797 -0.02685 0.000001000.00000 73 D27 0.00104 -0.00961 0.000001000.00000 74 D28 -0.00099 0.00485 0.000001000.00000 75 D29 0.00158 -0.01251 0.000001000.00000 76 D30 0.01059 0.00473 0.000001000.00000 77 D31 -0.05920 0.06152 0.000001000.00000 78 D32 -0.05705 0.04527 0.000001000.00000 79 D33 0.06260 -0.06477 0.000001000.00000 80 D34 0.06475 -0.08102 0.000001000.00000 81 D35 -0.10570 0.08989 0.000001000.00000 82 D36 -0.10355 0.07364 0.000001000.00000 83 D37 -0.05893 0.02906 0.000001000.00000 84 D38 0.05771 -0.09336 0.000001000.00000 85 D39 -0.11533 0.08917 0.000001000.00000 86 D40 -0.05765 0.04007 0.000001000.00000 87 D41 0.05899 -0.08235 0.000001000.00000 88 D42 -0.11406 0.10018 0.000001000.00000 RFO step: Lambda0=1.458881879D-08 Lambda=-3.99584697D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084595 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 0.00009 0.00000 0.00046 0.00046 2.61078 R2 4.04323 0.00005 0.00000 -0.00005 -0.00005 4.04318 R3 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R4 2.03007 0.00000 0.00000 -0.00004 -0.00004 2.03003 R5 2.61087 -0.00007 0.00000 -0.00043 -0.00043 2.61045 R6 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R7 4.04265 -0.00001 0.00000 0.00058 0.00058 4.04323 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03005 0.00000 0.00000 0.00000 0.00000 2.03006 R10 2.61058 0.00007 0.00000 0.00018 0.00018 2.61077 R11 2.03003 0.00000 0.00000 0.00002 0.00002 2.03005 R12 2.02948 -0.00001 0.00000 -0.00001 -0.00001 2.02947 R13 2.61061 -0.00006 0.00000 -0.00010 -0.00010 2.61051 R14 2.03406 0.00000 0.00000 0.00000 0.00000 2.03406 R15 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02946 A1 1.80426 0.00004 0.00000 0.00075 0.00075 1.80501 A2 2.08831 -0.00001 0.00000 -0.00012 -0.00012 2.08819 A3 2.07406 0.00001 0.00000 0.00023 0.00023 2.07429 A4 1.76432 -0.00004 0.00000 -0.00036 -0.00036 1.76396 A5 1.59557 -0.00003 0.00000 -0.00090 -0.00090 1.59468 A6 2.00147 0.00001 0.00000 0.00012 0.00012 2.00160 A7 2.12364 -0.00003 0.00000 -0.00026 -0.00026 2.12339 A8 2.05000 0.00000 0.00000 -0.00004 -0.00004 2.04996 A9 2.04981 0.00003 0.00000 0.00031 0.00031 2.05012 A10 1.80499 -0.00003 0.00000 -0.00057 -0.00057 1.80442 A11 2.08811 -0.00001 0.00000 0.00027 0.00027 2.08838 A12 2.07396 0.00003 0.00000 0.00010 0.00010 2.07406 A13 1.76404 0.00003 0.00000 0.00016 0.00016 1.76420 A14 1.59545 -0.00001 0.00000 -0.00024 -0.00024 1.59521 A15 2.00160 -0.00001 0.00000 -0.00004 -0.00004 2.00156 A16 1.80433 0.00005 0.00000 0.00061 0.00061 1.80494 A17 1.59533 0.00000 0.00000 0.00014 0.00014 1.59547 A18 1.76459 -0.00005 0.00000 -0.00057 -0.00057 1.76402 A19 2.07440 -0.00001 0.00000 0.00018 0.00018 2.07458 A20 2.08777 0.00002 0.00000 -0.00014 -0.00014 2.08763 A21 2.00165 0.00000 0.00000 -0.00014 -0.00014 2.00151 A22 2.12395 -0.00001 0.00000 -0.00003 -0.00003 2.12392 A23 2.04980 -0.00001 0.00000 -0.00013 -0.00013 2.04967 A24 2.04970 0.00002 0.00000 0.00006 0.00006 2.04976 A25 1.80488 -0.00005 0.00000 -0.00051 -0.00051 1.80437 A26 1.59518 0.00000 0.00000 0.00010 0.00010 1.59528 A27 1.76406 0.00003 0.00000 -0.00006 -0.00006 1.76399 A28 2.07453 0.00001 0.00000 0.00007 0.00007 2.07460 A29 2.08782 0.00000 0.00000 0.00011 0.00011 2.08792 A30 2.00153 0.00000 0.00000 0.00008 0.00008 2.00161 D1 1.12986 0.00002 0.00000 -0.00021 -0.00021 1.12965 D2 -1.63791 0.00002 0.00000 -0.00032 -0.00032 -1.63823 D3 3.07197 0.00000 0.00000 -0.00019 -0.00019 3.07178 D4 0.30420 0.00000 0.00000 -0.00030 -0.00030 0.30390 D5 -0.60161 0.00003 0.00000 0.00033 0.00033 -0.60128 D6 2.91380 0.00002 0.00000 0.00022 0.00022 2.91402 D7 -0.00048 0.00001 0.00000 0.00102 0.00102 0.00053 D8 -2.09741 0.00001 0.00000 0.00100 0.00100 -2.09641 D9 2.17009 0.00001 0.00000 0.00090 0.00090 2.17099 D10 -2.17146 0.00001 0.00000 0.00100 0.00100 -2.17046 D11 2.01479 0.00001 0.00000 0.00098 0.00098 2.01577 D12 -0.00089 0.00001 0.00000 0.00088 0.00088 -0.00001 D13 2.09598 0.00002 0.00000 0.00112 0.00112 2.09710 D14 -0.00095 0.00002 0.00000 0.00110 0.00110 0.00015 D15 -2.01664 0.00001 0.00000 0.00100 0.00100 -2.01563 D16 -1.12995 0.00002 0.00000 -0.00032 -0.00032 -1.13026 D17 -3.07213 0.00001 0.00000 -0.00024 -0.00024 -3.07236 D18 0.60179 -0.00001 0.00000 -0.00090 -0.00090 0.60088 D19 1.63786 0.00002 0.00000 -0.00028 -0.00028 1.63759 D20 -0.30432 0.00001 0.00000 -0.00020 -0.00020 -0.30451 D21 -2.91359 0.00000 0.00000 -0.00086 -0.00086 -2.91445 D22 -0.00005 0.00002 0.00000 0.00132 0.00132 0.00127 D23 2.09670 0.00001 0.00000 0.00165 0.00165 2.09835 D24 -2.17058 0.00001 0.00000 0.00147 0.00147 -2.16911 D25 2.17088 0.00001 0.00000 0.00145 0.00145 2.17233 D26 -2.01556 0.00000 0.00000 0.00178 0.00178 -2.01378 D27 0.00035 -0.00001 0.00000 0.00160 0.00160 0.00195 D28 -2.09649 0.00000 0.00000 0.00138 0.00138 -2.09511 D29 0.00026 0.00000 0.00000 0.00171 0.00171 0.00197 D30 2.01617 -0.00001 0.00000 0.00153 0.00153 2.01769 D31 1.12956 0.00003 0.00000 -0.00049 -0.00049 1.12907 D32 -1.63818 0.00003 0.00000 -0.00018 -0.00018 -1.63836 D33 -0.60178 0.00000 0.00000 -0.00108 -0.00108 -0.60286 D34 2.91366 0.00000 0.00000 -0.00077 -0.00077 2.91289 D35 3.07180 0.00001 0.00000 -0.00083 -0.00083 3.07096 D36 0.30406 0.00000 0.00000 -0.00053 -0.00053 0.30353 D37 -1.12955 0.00002 0.00000 -0.00014 -0.00014 -1.12969 D38 0.60198 -0.00001 0.00000 -0.00030 -0.00030 0.60168 D39 -3.07154 0.00002 0.00000 0.00025 0.00025 -3.07128 D40 1.63821 0.00002 0.00000 -0.00048 -0.00048 1.63773 D41 -2.91344 -0.00001 0.00000 -0.00065 -0.00065 -2.91409 D42 -0.30377 0.00002 0.00000 -0.00009 -0.00009 -0.30387 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002707 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-1.924857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901072 -0.480712 2.560463 2 6 0 -0.008153 -1.433542 2.109313 3 6 0 0.063714 -1.786036 0.775591 4 6 0 -1.844563 -2.675612 0.394847 5 6 0 -2.488156 -2.587824 1.614184 6 6 0 -2.809832 -1.368833 2.178904 7 1 0 -0.974755 -0.277658 3.612445 8 1 0 0.373982 -2.136076 2.829719 9 1 0 -2.422697 -3.437390 2.271861 10 1 0 -3.088621 -0.556027 1.534210 11 1 0 -3.251384 -1.336951 3.157355 12 1 0 -1.133583 0.353746 1.925147 13 1 0 0.724257 -2.575548 0.469497 14 1 0 -0.109690 -1.032004 0.030339 15 1 0 -2.064125 -1.944761 -0.361244 16 1 0 -1.552048 -3.637486 0.017219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381566 0.000000 3 C 2.412561 1.381388 0.000000 4 C 3.224539 2.802594 2.139586 0.000000 5 C 2.802535 2.779917 2.803238 1.381558 0.000000 6 C 2.139559 2.803290 3.224998 2.412939 1.381421 7 H 1.073931 2.128331 3.376591 4.106055 3.408856 8 H 2.106772 1.076367 2.106712 3.337909 3.142203 9 H 3.337751 3.141950 3.338867 2.106591 1.076377 10 H 2.417487 3.254237 3.467801 2.708961 2.120178 11 H 2.571652 3.409731 4.106623 3.376775 2.128045 12 H 1.074247 2.120119 2.708074 3.467610 3.253367 13 H 3.376710 2.128286 1.073937 2.571852 3.410288 14 H 2.707718 2.119829 1.074259 2.417457 3.253651 15 H 3.468790 3.254538 2.417702 1.074256 2.120294 16 H 4.105737 3.408495 2.571708 1.073950 2.128000 6 7 8 9 10 6 C 0.000000 7 H 2.571617 0.000000 8 H 3.338996 2.425999 0.000000 9 H 2.106524 3.725267 3.134651 0.000000 10 H 1.074247 2.977412 4.020512 3.047923 0.000000 11 H 1.073942 2.551911 3.726825 2.425420 1.808573 12 H 2.416915 1.808555 3.047985 4.019295 2.191505 13 H 4.107070 4.247949 2.426206 3.727548 4.444111 14 H 3.467067 3.761498 3.047858 4.019988 3.370788 15 H 2.709266 4.444791 4.020349 3.047910 2.563380 16 H 3.376638 4.954530 3.724779 2.425175 3.762673 11 12 13 14 15 11 H 0.000000 12 H 2.976890 0.000000 13 H 4.956251 3.761815 0.000000 14 H 4.443137 2.561047 1.808550 0.000000 15 H 3.762919 3.372925 2.977095 2.192322 0.000000 16 H 4.247429 4.443561 2.552222 2.978104 1.808529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067560 1.208112 -0.177949 2 6 0 1.389940 0.002120 0.413977 3 6 0 1.072054 -1.204445 -0.178800 4 6 0 -1.067529 -1.208301 -0.177854 5 6 0 -1.389974 -0.002140 0.413677 6 6 0 -1.071996 1.204634 -0.178699 7 1 0 1.272044 2.125924 0.340834 8 1 0 1.567337 0.002125 1.475625 9 1 0 -1.567312 -0.002117 1.475344 10 1 0 -1.098038 1.279262 -1.250034 11 1 0 -1.279864 2.121775 0.339950 12 1 0 1.093464 1.282984 -1.249271 13 1 0 1.280344 -2.122016 0.338904 14 1 0 1.097941 -1.278059 -1.250221 15 1 0 -1.094373 -1.284115 -1.249095 16 1 0 -1.271873 -2.125646 0.341847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350607 3.7591435 2.3803252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8362543450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802256 A.U. after 10 cycles Convg = 0.5550D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062627 -0.000017195 -0.000008117 2 6 -0.000122298 0.000077289 0.000104035 3 6 -0.000014801 0.000005445 -0.000074854 4 6 -0.000072203 -0.000067174 0.000001841 5 6 0.000112448 -0.000008249 -0.000045424 6 6 -0.000028251 -0.000012780 0.000017253 7 1 0.000016139 -0.000002208 0.000005323 8 1 0.000011918 0.000004999 -0.000004888 9 1 0.000002385 0.000004797 0.000006296 10 1 0.000004287 -0.000010430 -0.000011411 11 1 -0.000014029 0.000007147 -0.000006558 12 1 0.000031237 0.000009307 0.000006015 13 1 -0.000010427 -0.000013070 0.000017540 14 1 0.000010273 -0.000008922 -0.000008413 15 1 0.000022048 0.000025864 0.000024133 16 1 -0.000011353 0.000005178 -0.000022772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122298 RMS 0.000039027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096422 RMS 0.000021702 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09198 -0.00247 0.00804 0.01344 0.01643 Eigenvalues --- 0.01684 0.02394 0.02801 0.02891 0.03567 Eigenvalues --- 0.03579 0.03668 0.05031 0.05440 0.05502 Eigenvalues --- 0.06034 0.06112 0.06175 0.06406 0.06919 Eigenvalues --- 0.07916 0.08538 0.10420 0.11500 0.12827 Eigenvalues --- 0.13209 0.14834 0.21081 0.28806 0.34930 Eigenvalues --- 0.35153 0.35171 0.35292 0.35480 0.35710 Eigenvalues --- 0.35780 0.35817 0.35927 0.35988 0.38531 Eigenvalues --- 0.39184 0.478401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.57869 -0.57489 -0.16209 0.15840 -0.15805 R13 A10 D39 D17 D42 1 0.15075 -0.10577 -0.10526 0.10400 -0.10275 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04929 0.15840 -0.00003 -0.09198 2 R2 -0.61655 -0.57489 -0.00001 -0.00247 3 R3 0.00311 -0.00039 0.00002 0.00804 4 R4 0.00416 0.00073 0.00000 0.01344 5 R5 -0.04915 -0.16209 0.00003 0.01643 6 R6 -0.00002 -0.00099 0.00001 0.01684 7 R7 0.61505 0.57869 -0.00001 0.02394 8 R8 -0.00371 0.00018 0.00001 0.02801 9 R9 -0.00368 -0.00034 -0.00001 0.02891 10 R10 -0.04909 -0.15805 -0.00001 0.03567 11 R11 -0.00368 -0.00067 0.00001 0.03579 12 R12 -0.00371 -0.00026 -0.00001 0.03668 13 R13 0.04867 0.15075 -0.00004 0.05031 14 R14 -0.00002 0.00064 -0.00001 0.05440 15 R15 0.00362 0.00031 -0.00003 0.05502 16 R16 0.00365 0.00018 -0.00002 0.06034 17 A1 0.11737 0.10128 0.00002 0.06112 18 A2 -0.02687 -0.02639 0.00001 0.06175 19 A3 -0.03502 -0.05737 -0.00001 0.06406 20 A4 -0.01072 -0.02332 0.00003 0.06919 21 A5 0.04826 0.09479 -0.00005 0.07916 22 A6 -0.01905 -0.00480 0.00002 0.08538 23 A7 -0.00060 -0.00330 0.00001 0.10420 24 A8 -0.00798 -0.01603 -0.00005 0.11500 25 A9 0.00849 0.01807 0.00001 0.12827 26 A10 -0.11647 -0.10577 0.00000 0.13209 27 A11 0.02832 0.03408 -0.00009 0.14834 28 A12 0.03403 0.05233 0.00005 0.21081 29 A13 0.00930 0.00180 0.00005 0.28806 30 A14 -0.04894 -0.07016 0.00000 0.34930 31 A15 0.01910 0.00311 -0.00001 0.35153 32 A16 -0.11681 -0.09267 0.00000 0.35171 33 A17 -0.05387 -0.08528 0.00001 0.35292 34 A18 0.01919 0.01972 0.00002 0.35480 35 A19 0.03620 0.04948 -0.00001 0.35710 36 A20 0.02450 0.03127 0.00000 0.35780 37 A21 0.01855 0.00005 -0.00001 0.35817 38 A22 0.00048 0.00019 -0.00001 0.35927 39 A23 0.00811 0.01349 0.00000 0.35988 40 A24 -0.00871 -0.01376 -0.00012 0.38531 41 A25 0.11641 0.09710 -0.00004 0.39184 42 A26 0.04920 0.06696 -0.00001 0.47840 43 A27 -0.00974 0.01032 0.000001000.00000 44 A28 -0.03433 -0.05327 0.000001000.00000 45 A29 -0.02787 -0.03319 0.000001000.00000 46 A30 -0.01912 -0.00307 0.000001000.00000 47 D1 0.05846 0.06193 0.000001000.00000 48 D2 0.05698 0.06198 0.000001000.00000 49 D3 0.11485 0.09154 0.000001000.00000 50 D4 0.11338 0.09158 0.000001000.00000 51 D5 -0.05735 -0.09218 0.000001000.00000 52 D6 -0.05882 -0.09213 0.000001000.00000 53 D7 0.00017 -0.00969 0.000001000.00000 54 D8 0.00231 0.01024 0.000001000.00000 55 D9 0.01186 -0.00314 0.000001000.00000 56 D10 -0.01264 -0.01125 0.000001000.00000 57 D11 -0.01050 0.00868 0.000001000.00000 58 D12 -0.00095 -0.00470 0.000001000.00000 59 D13 -0.00282 -0.02515 0.000001000.00000 60 D14 -0.00069 -0.00522 0.000001000.00000 61 D15 0.00886 -0.01860 0.000001000.00000 62 D16 0.05907 0.04807 0.000001000.00000 63 D17 0.11594 0.10400 0.000001000.00000 64 D18 -0.05729 -0.08109 0.000001000.00000 65 D19 0.05719 0.04108 0.000001000.00000 66 D20 0.11405 0.09700 0.000001000.00000 67 D21 -0.05917 -0.08808 0.000001000.00000 68 D22 0.00090 -0.00115 0.000001000.00000 69 D23 0.00345 0.01015 0.000001000.00000 70 D24 0.01249 -0.00691 0.000001000.00000 71 D25 -0.01054 -0.00512 0.000001000.00000 72 D26 -0.00799 0.00618 0.000001000.00000 73 D27 0.00104 -0.01088 0.000001000.00000 74 D28 -0.00101 -0.01775 0.000001000.00000 75 D29 0.00154 -0.00646 0.000001000.00000 76 D30 0.01057 -0.02352 0.000001000.00000 77 D31 -0.05922 -0.05024 0.000001000.00000 78 D32 -0.05706 -0.04720 0.000001000.00000 79 D33 0.06261 0.09012 0.000001000.00000 80 D34 0.06476 0.09316 0.000001000.00000 81 D35 -0.10571 -0.07588 0.000001000.00000 82 D36 -0.10355 -0.07284 0.000001000.00000 83 D37 -0.05893 -0.03999 0.000001000.00000 84 D38 0.05771 0.07997 0.000001000.00000 85 D39 -0.11533 -0.10526 0.000001000.00000 86 D40 -0.05765 -0.03748 0.000001000.00000 87 D41 0.05899 0.08249 0.000001000.00000 88 D42 -0.11406 -0.10275 0.000001000.00000 RFO step: Lambda0=7.817177301D-09 Lambda=-2.47446332D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09370711 RMS(Int)= 0.00448954 Iteration 2 RMS(Cart)= 0.00531803 RMS(Int)= 0.00107655 Iteration 3 RMS(Cart)= 0.00001681 RMS(Int)= 0.00107641 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 -0.00010 0.00000 0.00682 0.00694 2.61772 R2 4.04318 0.00003 0.00000 0.02120 0.02136 4.06454 R3 2.02943 0.00000 0.00000 -0.00107 -0.00107 2.02837 R4 2.03003 0.00000 0.00000 0.00032 0.00032 2.03035 R5 2.61045 0.00008 0.00000 -0.01096 -0.01115 2.59929 R6 2.03404 0.00000 0.00000 0.00086 0.00086 2.03489 R7 4.04323 -0.00001 0.00000 0.02134 0.02115 4.06438 R8 2.02945 0.00000 0.00000 0.00154 0.00154 2.03099 R9 2.03006 0.00000 0.00000 -0.00067 -0.00067 2.02939 R10 2.61077 -0.00005 0.00000 0.01312 0.01326 2.62403 R11 2.03005 0.00000 0.00000 0.00267 0.00267 2.03272 R12 2.02947 0.00000 0.00000 0.00016 0.00016 2.02963 R13 2.61051 0.00003 0.00000 -0.00440 -0.00442 2.60609 R14 2.03406 0.00000 0.00000 -0.00205 -0.00205 2.03200 R15 2.03003 0.00000 0.00000 -0.00104 -0.00104 2.02900 R16 2.02946 0.00000 0.00000 0.00040 0.00040 2.02986 A1 1.80501 -0.00005 0.00000 0.00512 0.00307 1.80808 A2 2.08819 0.00000 0.00000 0.00483 0.00494 2.09313 A3 2.07429 0.00000 0.00000 0.01002 0.01014 2.08443 A4 1.76396 0.00003 0.00000 -0.02532 -0.02351 1.74045 A5 1.59468 0.00003 0.00000 -0.01070 -0.01102 1.58366 A6 2.00160 0.00000 0.00000 0.00060 0.00015 2.00174 A7 2.12339 0.00002 0.00000 0.01608 0.01420 2.13758 A8 2.04996 0.00000 0.00000 -0.01227 -0.01124 2.03872 A9 2.05012 -0.00002 0.00000 -0.00027 0.00020 2.05032 A10 1.80442 0.00002 0.00000 -0.01017 -0.01476 1.78966 A11 2.08838 0.00000 0.00000 -0.02492 -0.02400 2.06437 A12 2.07406 -0.00001 0.00000 0.02539 0.02548 2.09954 A13 1.76420 -0.00003 0.00000 0.04583 0.04757 1.81177 A14 1.59521 0.00001 0.00000 -0.02400 -0.02190 1.57331 A15 2.00156 0.00000 0.00000 -0.00550 -0.00562 1.99594 A16 1.80494 -0.00004 0.00000 0.01483 0.01069 1.81562 A17 1.59547 -0.00001 0.00000 0.02978 0.03140 1.62687 A18 1.76402 0.00003 0.00000 -0.01636 -0.01460 1.74943 A19 2.07458 0.00001 0.00000 -0.03757 -0.03754 2.03704 A20 2.08763 0.00000 0.00000 0.02073 0.02140 2.10903 A21 2.00151 0.00000 0.00000 0.00125 0.00093 2.00244 A22 2.12392 0.00002 0.00000 -0.03311 -0.03492 2.08900 A23 2.04967 0.00000 0.00000 0.01460 0.01521 2.06488 A24 2.04976 -0.00002 0.00000 0.02391 0.02477 2.07453 A25 1.80437 0.00002 0.00000 -0.00050 -0.00315 1.80121 A26 1.59528 0.00001 0.00000 -0.03385 -0.03365 1.56163 A27 1.76399 -0.00002 0.00000 0.01684 0.01849 1.78248 A28 2.07460 -0.00002 0.00000 0.00416 0.00398 2.07859 A29 2.08792 0.00001 0.00000 0.00710 0.00752 2.09544 A30 2.00161 0.00000 0.00000 -0.00340 -0.00343 1.99818 D1 1.12965 0.00000 0.00000 0.05699 0.05483 1.18448 D2 -1.63823 -0.00001 0.00000 0.04666 0.04543 -1.59280 D3 3.07178 0.00000 0.00000 0.03135 0.03004 3.10183 D4 0.30390 -0.00001 0.00000 0.02103 0.02065 0.32455 D5 -0.60128 -0.00001 0.00000 0.06334 0.06275 -0.53853 D6 2.91402 -0.00002 0.00000 0.05301 0.05336 2.96738 D7 0.00053 -0.00001 0.00000 -0.11208 -0.11209 -0.11155 D8 -2.09641 0.00000 0.00000 -0.10653 -0.10644 -2.20285 D9 2.17099 0.00000 0.00000 -0.09734 -0.09711 2.07388 D10 -2.17046 0.00000 0.00000 -0.10875 -0.10892 -2.27938 D11 2.01577 0.00001 0.00000 -0.10320 -0.10327 1.91250 D12 -0.00001 0.00001 0.00000 -0.09401 -0.09394 -0.09395 D13 2.09710 -0.00001 0.00000 -0.10389 -0.10422 1.99288 D14 0.00015 0.00000 0.00000 -0.09835 -0.09857 -0.09842 D15 -2.01563 0.00000 0.00000 -0.08916 -0.08924 -2.10487 D16 -1.13026 -0.00003 0.00000 0.09361 0.09385 -1.03642 D17 -3.07236 -0.00001 0.00000 0.05557 0.05660 -3.01576 D18 0.60088 -0.00001 0.00000 0.06741 0.06683 0.66771 D19 1.63759 -0.00002 0.00000 0.10150 0.10100 1.73859 D20 -0.30451 0.00000 0.00000 0.06345 0.06376 -0.24076 D21 -2.91445 0.00000 0.00000 0.07529 0.07398 -2.84047 D22 0.00127 -0.00001 0.00000 -0.17232 -0.17225 -0.17098 D23 2.09835 -0.00001 0.00000 -0.20033 -0.20003 1.89831 D24 -2.16911 -0.00001 0.00000 -0.19421 -0.19389 -2.36300 D25 2.17233 -0.00002 0.00000 -0.18452 -0.18480 1.98753 D26 -2.01378 -0.00002 0.00000 -0.21253 -0.21259 -2.22636 D27 0.00195 -0.00002 0.00000 -0.20641 -0.20645 -0.20449 D28 -2.09511 -0.00001 0.00000 -0.19013 -0.19040 -2.28552 D29 0.00197 -0.00001 0.00000 -0.21814 -0.21819 -0.21622 D30 2.01769 -0.00001 0.00000 -0.21202 -0.21205 1.80565 D31 1.12907 0.00000 0.00000 0.09359 0.09257 1.22164 D32 -1.63836 -0.00002 0.00000 0.07182 0.07165 -1.56671 D33 -0.60286 0.00003 0.00000 0.06177 0.06213 -0.54073 D34 2.91289 0.00002 0.00000 0.04000 0.04121 2.95410 D35 3.07096 0.00001 0.00000 0.09353 0.09239 -3.11983 D36 0.30353 -0.00001 0.00000 0.07176 0.07146 0.37499 D37 -1.12969 -0.00003 0.00000 0.05697 0.05865 -1.07104 D38 0.60168 -0.00001 0.00000 0.01781 0.01813 0.61981 D39 -3.07128 -0.00003 0.00000 0.03298 0.03412 -3.03716 D40 1.63773 -0.00001 0.00000 0.07685 0.07765 1.71537 D41 -2.91409 0.00001 0.00000 0.03768 0.03713 -2.87697 D42 -0.30387 -0.00001 0.00000 0.05285 0.05311 -0.25075 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.304384 0.001800 NO RMS Displacement 0.094662 0.001200 NO Predicted change in Energy=-6.789654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915646 -0.453713 2.495961 2 6 0 -0.003267 -1.420170 2.105561 3 6 0 0.110744 -1.844579 0.802165 4 6 0 -1.858600 -2.600986 0.383391 5 6 0 -2.485731 -2.611115 1.622241 6 6 0 -2.819402 -1.418341 2.228726 7 1 0 -0.995215 -0.179205 3.530577 8 1 0 0.371768 -2.073183 2.875278 9 1 0 -2.405269 -3.496370 2.227299 10 1 0 -3.140142 -0.594576 1.619327 11 1 0 -3.216292 -1.414794 3.226860 12 1 0 -1.194537 0.319266 1.803794 13 1 0 0.755667 -2.678430 0.592738 14 1 0 0.016353 -1.143704 -0.006006 15 1 0 -2.098684 -1.783688 -0.273454 16 1 0 -1.608472 -3.519124 -0.114609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385238 0.000000 3 C 2.420110 1.375487 0.000000 4 C 3.156405 2.793288 2.150777 0.000000 5 C 2.807656 2.795456 2.828743 1.388577 0.000000 6 C 2.150862 2.818827 3.286718 2.393126 1.379082 7 H 1.073367 2.134156 3.382432 4.063894 3.431846 8 H 2.103330 1.076820 2.101949 3.385648 3.166192 9 H 3.398370 3.177270 3.330127 2.121451 1.075289 10 H 2.395143 3.279941 3.577502 2.682456 2.120068 11 H 2.598242 3.403067 4.139207 3.366852 2.130658 12 H 1.074417 2.129748 2.718317 3.314574 3.207378 13 H 3.371188 2.108988 1.074752 2.623779 3.401628 14 H 2.757634 2.129679 1.073907 2.406398 3.326396 15 H 3.292122 3.191023 2.458096 1.075669 2.104305 16 H 4.085563 3.451296 2.569101 1.074033 2.147258 6 7 8 9 10 6 C 0.000000 7 H 2.560846 0.000000 8 H 3.321206 2.425945 0.000000 9 H 2.118894 3.832802 3.187048 0.000000 10 H 1.073699 2.902778 4.012132 3.054518 0.000000 11 H 1.074154 2.559708 3.664868 2.447415 1.806300 12 H 2.416616 1.808309 3.053719 4.025458 2.157432 13 H 4.128607 4.235871 2.392423 3.651347 4.535819 14 H 3.620906 3.802755 3.048286 4.048079 3.592591 15 H 2.629414 4.273483 4.012661 3.046480 2.466017 16 H 3.372071 4.981819 3.866719 2.473851 3.729012 11 12 13 14 15 11 H 0.000000 12 H 3.019863 0.000000 13 H 4.930703 3.775730 0.000000 14 H 4.579837 2.623340 1.805675 0.000000 15 H 3.692875 3.091093 3.114189 2.225868 0.000000 16 H 4.263650 4.311016 2.606964 2.880012 1.810326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821994 1.353975 -0.240752 2 6 0 1.373394 0.258566 0.403393 3 6 0 1.299325 -1.015035 -0.110824 4 6 0 -0.822236 -1.340342 -0.248649 5 6 0 -1.372930 -0.262463 0.431835 6 6 0 -1.296026 1.001561 -0.114239 7 1 0 0.871806 2.324390 0.215239 8 1 0 1.556771 0.357911 1.459823 9 1 0 -1.547828 -0.361768 1.488148 10 1 0 -1.368602 1.115412 -1.179416 11 1 0 -1.633137 1.852181 0.448439 12 1 0 0.770186 1.364450 -1.313868 13 1 0 1.644887 -1.830748 0.497691 14 1 0 1.395868 -1.178989 -1.167741 15 1 0 -0.822054 -1.284992 -1.322893 16 1 0 -0.889020 -2.335412 0.150000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616587 3.7133010 2.3762940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5913250394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601272456 A.U. after 14 cycles Convg = 0.5565D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003545828 -0.002850231 0.000083994 2 6 -0.005324025 0.008236417 0.009981592 3 6 -0.002867090 -0.003171468 -0.006989149 4 6 -0.003404833 -0.003242964 0.003132254 5 6 0.003853793 0.001206923 -0.008667736 6 6 0.000693139 0.001103288 0.002944579 7 1 0.000627884 -0.000051589 0.000386540 8 1 -0.000331422 -0.000180292 -0.000344723 9 1 0.000182137 0.000332000 0.000475506 10 1 -0.000347669 -0.000695548 -0.000354239 11 1 -0.000031204 -0.000400747 -0.000039087 12 1 0.002086416 0.000086904 -0.000120161 13 1 -0.000938277 -0.000255765 -0.001591548 14 1 -0.000988326 0.000843230 0.000885163 15 1 0.002465913 -0.000704846 -0.001144041 16 1 0.000777736 -0.000255312 0.001361055 ------------------------------------------------------------------- Cartesian Forces: Max 0.009981592 RMS 0.003028262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008579965 RMS 0.001786826 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09189 0.00302 0.00541 0.01351 0.01639 Eigenvalues --- 0.01684 0.02414 0.02785 0.02920 0.03573 Eigenvalues --- 0.03667 0.03693 0.05098 0.05436 0.05545 Eigenvalues --- 0.06032 0.06108 0.06212 0.06416 0.06917 Eigenvalues --- 0.07947 0.08533 0.10445 0.11549 0.12868 Eigenvalues --- 0.13222 0.15125 0.21470 0.28852 0.34931 Eigenvalues --- 0.35153 0.35169 0.35292 0.35498 0.35720 Eigenvalues --- 0.35779 0.35820 0.35931 0.35993 0.39058 Eigenvalues --- 0.39220 0.477881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R1 R5 1 0.57790 -0.57265 0.16045 -0.15977 0.15976 R13 D39 D42 A1 A10 1 -0.14950 0.10593 0.10584 -0.10266 0.10214 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05112 -0.15977 0.00267 -0.09189 2 R2 -0.61814 0.57790 0.00214 0.00302 3 R3 0.00303 0.00031 -0.00101 0.00541 4 R4 0.00408 -0.00071 -0.00034 0.01351 5 R5 -0.04977 0.15976 -0.00024 0.01639 6 R6 -0.00009 0.00105 0.00017 0.01684 7 R7 0.61244 -0.57265 -0.00048 0.02414 8 R8 -0.00378 -0.00010 -0.00019 0.02785 9 R9 -0.00377 0.00024 -0.00080 0.02920 10 R10 -0.04875 0.16045 -0.00064 0.03573 11 R11 -0.00376 0.00096 0.00047 0.03667 12 R12 -0.00379 0.00040 -0.00179 0.03693 13 R13 0.04701 -0.14950 -0.00177 0.05098 14 R14 -0.00010 -0.00093 -0.00100 0.05436 15 R15 0.00353 -0.00036 -0.00287 0.05545 16 R16 0.00358 -0.00016 -0.00053 0.06032 17 A1 0.11978 -0.10266 0.00007 0.06108 18 A2 -0.02799 0.02717 0.00100 0.06212 19 A3 -0.03033 0.05502 -0.00123 0.06416 20 A4 -0.01106 0.02127 -0.00004 0.06917 21 A5 0.04514 -0.09350 0.00371 0.07947 22 A6 -0.01715 0.00186 0.00033 0.08533 23 A7 0.00971 -0.00455 -0.00024 0.10445 24 A8 -0.01285 0.01919 0.00261 0.11549 25 A9 0.00308 -0.01342 0.00055 0.12868 26 A10 -0.11579 0.10214 -0.00072 0.13222 27 A11 0.02908 -0.03678 -0.00633 0.15125 28 A12 0.03370 -0.04808 0.00495 0.21470 29 A13 0.00805 0.00438 0.00417 0.28852 30 A14 -0.04741 0.06424 -0.00019 0.34931 31 A15 0.02014 -0.00511 -0.00063 0.35153 32 A16 -0.11631 0.09541 -0.00008 0.35169 33 A17 -0.05773 0.09108 0.00058 0.35292 34 A18 0.02008 -0.02109 0.00125 0.35498 35 A19 0.03766 -0.05580 -0.00103 0.35720 36 A20 0.02699 -0.03169 -0.00027 0.35779 37 A21 0.01952 -0.00075 -0.00084 0.35820 38 A22 -0.01023 0.00404 -0.00083 0.35931 39 A23 0.01397 -0.01622 -0.00052 0.35993 40 A24 -0.00433 0.01320 0.00524 0.39058 41 A25 0.11370 -0.09273 0.01058 0.39220 42 A26 0.05178 -0.07265 0.00005 0.47788 43 A27 -0.01194 -0.00860 0.000001000.00000 44 A28 -0.03413 0.05179 0.000001000.00000 45 A29 -0.02466 0.03228 0.000001000.00000 46 A30 -0.01902 0.00238 0.000001000.00000 47 D1 0.05645 -0.05936 0.000001000.00000 48 D2 0.05626 -0.06066 0.000001000.00000 49 D3 0.11344 -0.09207 0.000001000.00000 50 D4 0.11325 -0.09337 0.000001000.00000 51 D5 -0.06025 0.09655 0.000001000.00000 52 D6 -0.06044 0.09525 0.000001000.00000 53 D7 -0.00800 0.01439 0.000001000.00000 54 D8 -0.00051 -0.00844 0.000001000.00000 55 D9 0.00805 0.00680 0.000001000.00000 56 D10 -0.01736 0.01412 0.000001000.00000 57 D11 -0.00986 -0.00871 0.000001000.00000 58 D12 -0.00131 0.00653 0.000001000.00000 59 D13 -0.00765 0.02848 0.000001000.00000 60 D14 -0.00015 0.00564 0.000001000.00000 61 D15 0.00840 0.02089 0.000001000.00000 62 D16 0.06130 -0.04199 0.000001000.00000 63 D17 0.11660 -0.09961 0.000001000.00000 64 D18 -0.05696 0.08361 0.000001000.00000 65 D19 0.05838 -0.03427 0.000001000.00000 66 D20 0.11368 -0.09190 0.000001000.00000 67 D21 -0.05989 0.09132 0.000001000.00000 68 D22 0.00692 -0.01379 0.000001000.00000 69 D23 0.00502 -0.02461 0.000001000.00000 70 D24 0.01493 -0.00778 0.000001000.00000 71 D25 -0.00850 -0.00766 0.000001000.00000 72 D26 -0.01040 -0.01848 0.000001000.00000 73 D27 -0.00050 -0.00166 0.000001000.00000 74 D28 0.00039 0.00508 0.000001000.00000 75 D29 -0.00151 -0.00574 0.000001000.00000 76 D30 0.00840 0.01108 0.000001000.00000 77 D31 -0.05982 0.05690 0.000001000.00000 78 D32 -0.05717 0.05109 0.000001000.00000 79 D33 0.05992 -0.08388 0.000001000.00000 80 D34 0.06258 -0.08969 0.000001000.00000 81 D35 -0.10667 0.08471 0.000001000.00000 82 D36 -0.10401 0.07889 0.000001000.00000 83 D37 -0.06072 0.04388 0.000001000.00000 84 D38 0.05718 -0.08101 0.000001000.00000 85 D39 -0.11592 0.10593 0.000001000.00000 86 D40 -0.05971 0.04379 0.000001000.00000 87 D41 0.05818 -0.08110 0.000001000.00000 88 D42 -0.11492 0.10584 0.000001000.00000 RFO step: Lambda0=7.733973846D-05 Lambda=-2.40776835D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05515699 RMS(Int)= 0.00137588 Iteration 2 RMS(Cart)= 0.00178935 RMS(Int)= 0.00036941 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00036941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61772 -0.00712 0.00000 -0.00915 -0.00911 2.60861 R2 4.06454 0.00094 0.00000 -0.01771 -0.01770 4.04684 R3 2.02837 0.00031 0.00000 0.00099 0.00099 2.02936 R4 2.03035 -0.00040 0.00000 -0.00029 -0.00029 2.03007 R5 2.59929 0.00858 0.00000 0.01459 0.01451 2.61380 R6 2.03489 -0.00025 0.00000 -0.00064 -0.00064 2.03425 R7 4.06438 -0.00347 0.00000 -0.01728 -0.01730 4.04708 R8 2.03099 -0.00005 0.00000 -0.00110 -0.00110 2.02989 R9 2.02939 -0.00003 0.00000 0.00023 0.00023 2.02962 R10 2.62403 -0.00508 0.00000 -0.01663 -0.01655 2.60748 R11 2.03272 -0.00039 0.00000 -0.00239 -0.00239 2.03033 R12 2.02963 -0.00023 0.00000 -0.00072 -0.00072 2.02890 R13 2.60609 0.00282 0.00000 0.00721 0.00719 2.61327 R14 2.03200 0.00001 0.00000 0.00180 0.00180 2.03380 R15 2.02900 -0.00023 0.00000 0.00071 0.00071 2.02971 R16 2.02986 -0.00003 0.00000 -0.00033 -0.00033 2.02952 A1 1.80808 -0.00307 0.00000 -0.00780 -0.00821 1.79987 A2 2.09313 -0.00043 0.00000 -0.00286 -0.00288 2.09025 A3 2.08443 0.00005 0.00000 -0.01035 -0.01030 2.07413 A4 1.74045 0.00243 0.00000 0.01590 0.01650 1.75695 A5 1.58366 0.00134 0.00000 0.01831 0.01800 1.60166 A6 2.00174 0.00016 0.00000 0.00113 0.00080 2.00255 A7 2.13758 0.00178 0.00000 -0.00767 -0.00821 2.12938 A8 2.03872 -0.00017 0.00000 0.00861 0.00895 2.04767 A9 2.05032 -0.00165 0.00000 -0.00372 -0.00367 2.04666 A10 1.78966 0.00160 0.00000 0.01880 0.01731 1.80698 A11 2.06437 0.00053 0.00000 0.01329 0.01374 2.07812 A12 2.09954 -0.00045 0.00000 -0.01511 -0.01519 2.08436 A13 1.81177 -0.00258 0.00000 -0.03893 -0.03849 1.77328 A14 1.57331 0.00040 0.00000 0.01134 0.01221 1.58553 A15 1.99594 0.00015 0.00000 0.00500 0.00492 2.00086 A16 1.81562 -0.00240 0.00000 -0.01408 -0.01535 1.80028 A17 1.62687 -0.00133 0.00000 -0.02852 -0.02767 1.59920 A18 1.74943 0.00138 0.00000 0.00532 0.00574 1.75517 A19 2.03704 0.00150 0.00000 0.03060 0.03034 2.06738 A20 2.10903 0.00014 0.00000 -0.00953 -0.00950 2.09953 A21 2.00244 -0.00036 0.00000 -0.00075 -0.00105 2.00138 A22 2.08900 0.00334 0.00000 0.03069 0.03016 2.11916 A23 2.06488 -0.00077 0.00000 -0.01176 -0.01163 2.05326 A24 2.07453 -0.00247 0.00000 -0.02228 -0.02196 2.05257 A25 1.80121 0.00111 0.00000 0.00729 0.00668 1.80789 A26 1.56163 0.00097 0.00000 0.02438 0.02428 1.58591 A27 1.78248 -0.00122 0.00000 -0.01015 -0.00961 1.77287 A28 2.07859 -0.00118 0.00000 -0.00315 -0.00341 2.07518 A29 2.09544 0.00044 0.00000 -0.00950 -0.00938 2.08606 A30 1.99818 0.00027 0.00000 0.00295 0.00292 2.00110 D1 1.18448 -0.00163 0.00000 -0.03064 -0.03153 1.15294 D2 -1.59280 -0.00114 0.00000 -0.02145 -0.02202 -1.61482 D3 3.10183 -0.00094 0.00000 -0.01764 -0.01810 3.08372 D4 0.32455 -0.00046 0.00000 -0.00845 -0.00859 0.31596 D5 -0.53853 -0.00138 0.00000 -0.04436 -0.04464 -0.58317 D6 2.96738 -0.00090 0.00000 -0.03517 -0.03512 2.93225 D7 -0.11155 -0.00114 0.00000 0.05486 0.05485 -0.05670 D8 -2.20285 -0.00032 0.00000 0.05075 0.05073 -2.15212 D9 2.07388 -0.00072 0.00000 0.04296 0.04305 2.11693 D10 -2.27938 -0.00053 0.00000 0.05438 0.05436 -2.22502 D11 1.91250 0.00030 0.00000 0.05027 0.05025 1.96275 D12 -0.09395 -0.00010 0.00000 0.04248 0.04256 -0.05139 D13 1.99288 -0.00119 0.00000 0.04814 0.04797 2.04084 D14 -0.09842 -0.00036 0.00000 0.04403 0.04385 -0.05457 D15 -2.10487 -0.00076 0.00000 0.03624 0.03616 -2.06871 D16 -1.03642 -0.00184 0.00000 -0.05670 -0.05679 -1.09321 D17 -3.01576 0.00000 0.00000 -0.02793 -0.02771 -3.04347 D18 0.66771 -0.00051 0.00000 -0.03605 -0.03637 0.63134 D19 1.73859 -0.00203 0.00000 -0.06355 -0.06382 1.67477 D20 -0.24076 -0.00019 0.00000 -0.03477 -0.03474 -0.27549 D21 -2.84047 -0.00070 0.00000 -0.04290 -0.04340 -2.88387 D22 -0.17098 0.00027 0.00000 0.09947 0.09946 -0.07152 D23 1.89831 0.00095 0.00000 0.11980 0.12005 2.01837 D24 -2.36300 0.00048 0.00000 0.11333 0.11355 -2.24945 D25 1.98753 0.00046 0.00000 0.10587 0.10558 2.09311 D26 -2.22636 0.00113 0.00000 0.12620 0.12617 -2.10019 D27 -0.20449 0.00067 0.00000 0.11973 0.11967 -0.08483 D28 -2.28552 0.00041 0.00000 0.10954 0.10929 -2.17623 D29 -0.21622 0.00109 0.00000 0.12987 0.12988 -0.08635 D30 1.80565 0.00063 0.00000 0.12339 0.12337 1.92902 D31 1.22164 -0.00160 0.00000 -0.05583 -0.05604 1.16560 D32 -1.56671 -0.00140 0.00000 -0.04075 -0.04073 -1.60745 D33 -0.54073 0.00078 0.00000 -0.02524 -0.02490 -0.56563 D34 2.95410 0.00099 0.00000 -0.01016 -0.00960 2.94450 D35 -3.11983 -0.00156 0.00000 -0.06424 -0.06455 3.09880 D36 0.37499 -0.00136 0.00000 -0.04916 -0.04925 0.32575 D37 -1.07104 -0.00146 0.00000 -0.03538 -0.03470 -1.10574 D38 0.61981 -0.00002 0.00000 -0.00317 -0.00303 0.61678 D39 -3.03716 -0.00095 0.00000 -0.02320 -0.02283 -3.05999 D40 1.71537 -0.00131 0.00000 -0.04834 -0.04792 1.66745 D41 -2.87697 0.00013 0.00000 -0.01614 -0.01625 -2.89322 D42 -0.25075 -0.00080 0.00000 -0.03616 -0.03605 -0.28680 Item Value Threshold Converged? Maximum Force 0.008580 0.000450 NO RMS Force 0.001787 0.000300 NO Maximum Displacement 0.180932 0.001800 NO RMS Displacement 0.055070 0.001200 NO Predicted change in Energy=-1.390061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907284 -0.462604 2.536094 2 6 0 -0.011474 -1.423866 2.112945 3 6 0 0.075657 -1.812251 0.788292 4 6 0 -1.854040 -2.648143 0.383191 5 6 0 -2.482653 -2.595869 1.610389 6 6 0 -2.808775 -1.389455 2.202488 7 1 0 -0.981837 -0.226540 3.581061 8 1 0 0.364915 -2.108616 2.853390 9 1 0 -2.406117 -3.459649 2.247822 10 1 0 -3.116358 -0.571267 1.578309 11 1 0 -3.228834 -1.381472 3.190877 12 1 0 -1.148846 0.347962 1.873768 13 1 0 0.723768 -2.627402 0.525000 14 1 0 -0.061078 -1.080741 0.013865 15 1 0 -2.069971 -1.879433 -0.335696 16 1 0 -1.573797 -3.593366 -0.041947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380418 0.000000 3 C 2.417133 1.383163 0.000000 4 C 3.210595 2.808193 2.141624 0.000000 5 C 2.808832 2.780805 2.799080 1.379819 0.000000 6 C 2.141498 2.798945 3.240162 2.409493 1.382885 7 H 1.073891 2.128511 3.381173 4.105030 3.427786 8 H 2.104405 1.076480 2.106212 3.364035 3.145013 9 H 3.363314 3.145937 3.317130 2.107173 1.076241 10 H 2.410222 3.263903 3.514702 2.708351 2.121703 11 H 2.581211 3.393396 4.108241 3.373072 2.128259 12 H 1.074265 2.119008 2.710015 3.419907 3.242615 13 H 3.375082 2.123828 1.074170 2.581789 3.385291 14 H 2.731263 2.127518 1.074030 2.409951 3.272389 15 H 3.406820 3.231221 2.423134 1.074402 2.114435 16 H 4.110013 3.433823 2.565612 1.073650 2.133362 6 7 8 9 10 6 C 0.000000 7 H 2.567204 0.000000 8 H 3.318610 2.425996 0.000000 9 H 2.109477 3.776121 3.141754 0.000000 10 H 1.074075 2.947208 4.013544 3.048843 0.000000 11 H 1.073977 2.556385 3.682074 2.425910 1.808164 12 H 2.425291 1.809087 3.047278 4.027226 2.191662 13 H 4.101870 4.244141 2.412325 3.668369 4.481486 14 H 3.526360 3.781845 3.049737 4.018579 3.470128 15 H 2.688547 4.388288 4.018888 3.047071 2.543548 16 H 3.379332 4.981177 3.787619 2.440016 3.760027 11 12 13 14 15 11 H 0.000000 12 H 3.008666 0.000000 13 H 4.927708 3.765454 0.000000 14 H 4.496501 2.585280 1.808149 0.000000 15 H 3.745349 3.269784 3.017488 2.189921 0.000000 16 H 4.252384 4.402796 2.556036 2.933380 1.808327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035678 1.228043 -0.207285 2 6 0 1.390607 0.045348 0.409814 3 6 0 1.103647 -1.187405 -0.147962 4 6 0 -1.036809 -1.224041 -0.208454 5 6 0 -1.388702 -0.045572 0.417073 6 6 0 -1.104567 1.183764 -0.148942 7 1 0 1.228553 2.163881 0.282866 8 1 0 1.572154 0.076510 1.470417 9 1 0 -1.565836 -0.077042 1.478171 10 1 0 -1.152057 1.286879 -1.217001 11 1 0 -1.323912 2.081616 0.398028 12 1 0 1.038644 1.273722 -1.280575 13 1 0 1.319134 -2.077274 0.413768 14 1 0 1.151676 -1.308230 -1.214093 15 1 0 -1.036485 -1.253198 -1.282461 16 1 0 -1.230992 -2.167684 0.265418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338608 3.7554819 2.3793115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7900684896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602632913 A.U. after 14 cycles Convg = 0.3989D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253919 -0.000021652 0.000177149 2 6 0.000521753 -0.000683795 -0.001117598 3 6 -0.000045389 0.000133470 0.001026695 4 6 0.000616516 0.000250185 -0.000614685 5 6 -0.000829671 0.000727782 0.000728458 6 6 0.000439319 -0.000338384 -0.000342431 7 1 0.000074801 -0.000045865 0.000000742 8 1 -0.000216348 -0.000064058 0.000025593 9 1 -0.000034050 -0.000043730 -0.000067362 10 1 -0.000036692 -0.000063668 -0.000096650 11 1 0.000031076 0.000091675 0.000017982 12 1 -0.000023582 0.000092045 0.000036236 13 1 0.000085249 0.000262649 -0.000512946 14 1 -0.000258468 0.000377356 0.000459887 15 1 -0.000100956 -0.000325846 -0.000360129 16 1 0.000030360 -0.000348163 0.000639061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117598 RMS 0.000402891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001026862 RMS 0.000191388 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09231 0.00211 0.00866 0.01350 0.01567 Eigenvalues --- 0.01689 0.02416 0.02818 0.02923 0.03575 Eigenvalues --- 0.03675 0.03719 0.05118 0.05430 0.05624 Eigenvalues --- 0.06036 0.06113 0.06215 0.06412 0.06859 Eigenvalues --- 0.08044 0.08570 0.10446 0.11556 0.12849 Eigenvalues --- 0.13220 0.15177 0.21543 0.28959 0.34931 Eigenvalues --- 0.35157 0.35171 0.35296 0.35500 0.35724 Eigenvalues --- 0.35780 0.35822 0.35934 0.35995 0.39169 Eigenvalues --- 0.39696 0.478431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R1 1 0.57643 -0.57284 0.16055 0.16045 -0.15819 R13 D39 D42 A10 D17 1 -0.15145 0.10680 0.10609 0.10322 -0.10154 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04936 -0.15819 -0.00010 -0.09231 2 R2 -0.61646 0.57643 0.00099 0.00211 3 R3 0.00312 0.00025 -0.00057 0.00866 4 R4 0.00416 -0.00073 -0.00004 0.01350 5 R5 -0.04958 0.16045 -0.00018 0.01567 6 R6 -0.00002 0.00109 0.00008 0.01689 7 R7 0.61520 -0.57284 0.00001 0.02416 8 R8 -0.00370 -0.00009 0.00012 0.02818 9 R9 -0.00367 0.00033 -0.00005 0.02923 10 R10 -0.04858 0.16055 -0.00001 0.03575 11 R11 -0.00367 0.00107 0.00007 0.03675 12 R12 -0.00370 0.00043 0.00005 0.03719 13 R13 0.04867 -0.15145 0.00006 0.05118 14 R14 -0.00002 -0.00085 -0.00012 0.05430 15 R15 0.00362 -0.00043 0.00018 0.05624 16 R16 0.00366 -0.00017 -0.00007 0.06036 17 A1 0.11740 -0.10006 0.00013 0.06113 18 A2 -0.02744 0.02698 -0.00004 0.06215 19 A3 -0.03374 0.05784 0.00004 0.06412 20 A4 -0.01004 0.02094 -0.00002 0.06859 21 A5 0.04755 -0.09663 0.00015 0.08044 22 A6 -0.01872 0.00409 0.00014 0.08570 23 A7 0.00344 0.00029 0.00012 0.10446 24 A8 -0.00982 0.01698 -0.00011 0.11556 25 A9 0.00635 -0.01551 -0.00006 0.12849 26 A10 -0.11696 0.10322 0.00008 0.13220 27 A11 0.02797 -0.03583 0.00017 0.15177 28 A12 0.03466 -0.05019 -0.00005 0.21543 29 A13 0.00913 0.00343 -0.00016 0.28959 30 A14 -0.04806 0.06731 0.00002 0.34931 31 A15 0.01920 -0.00381 0.00008 0.35157 32 A16 -0.11629 0.09450 -0.00001 0.35171 33 A17 -0.05441 0.08895 -0.00007 0.35296 34 A18 0.01946 -0.01930 -0.00004 0.35500 35 A19 0.03477 -0.05182 0.00003 0.35724 36 A20 0.02459 -0.03097 0.00001 0.35780 37 A21 0.01809 0.00077 0.00005 0.35822 38 A22 -0.00354 -0.00095 0.00007 0.35934 39 A23 0.01023 -0.01359 0.00008 0.35995 40 A24 -0.00682 0.01521 -0.00025 0.39169 41 A25 0.11621 -0.09660 0.00114 0.39696 42 A26 0.04985 -0.07057 -0.00048 0.47843 43 A27 -0.01024 -0.00966 0.000001000.00000 44 A28 -0.03525 0.05408 0.000001000.00000 45 A29 -0.02730 0.03415 0.000001000.00000 46 A30 -0.01942 0.00317 0.000001000.00000 47 D1 0.05751 -0.05750 0.000001000.00000 48 D2 0.05639 -0.05969 0.000001000.00000 49 D3 0.11432 -0.08888 0.000001000.00000 50 D4 0.11321 -0.09107 0.000001000.00000 51 D5 -0.05800 0.09803 0.000001000.00000 52 D6 -0.05911 0.09585 0.000001000.00000 53 D7 -0.00317 0.00843 0.000001000.00000 54 D8 0.00088 -0.01234 0.000001000.00000 55 D9 0.01033 0.00202 0.000001000.00000 56 D10 -0.01432 0.00890 0.000001000.00000 57 D11 -0.01026 -0.01186 0.000001000.00000 58 D12 -0.00082 0.00249 0.000001000.00000 59 D13 -0.00451 0.02370 0.000001000.00000 60 D14 -0.00046 0.00294 0.000001000.00000 61 D15 0.00899 0.01730 0.000001000.00000 62 D16 0.05959 -0.04282 0.000001000.00000 63 D17 0.11602 -0.10154 0.000001000.00000 64 D18 -0.05748 0.08375 0.000001000.00000 65 D19 0.05743 -0.03406 0.000001000.00000 66 D20 0.11386 -0.09278 0.000001000.00000 67 D21 -0.05964 0.09251 0.000001000.00000 68 D22 0.00347 -0.01047 0.000001000.00000 69 D23 0.00479 -0.02330 0.000001000.00000 70 D24 0.01369 -0.00526 0.000001000.00000 71 D25 -0.00961 -0.00633 0.000001000.00000 72 D26 -0.00829 -0.01916 0.000001000.00000 73 D27 0.00061 -0.00112 0.000001000.00000 74 D28 -0.00011 0.00590 0.000001000.00000 75 D29 0.00121 -0.00693 0.000001000.00000 76 D30 0.01011 0.01112 0.000001000.00000 77 D31 -0.05846 0.05566 0.000001000.00000 78 D32 -0.05675 0.05054 0.000001000.00000 79 D33 0.06285 -0.08818 0.000001000.00000 80 D34 0.06456 -0.09329 0.000001000.00000 81 D35 -0.10550 0.08433 0.000001000.00000 82 D36 -0.10378 0.07922 0.000001000.00000 83 D37 -0.05981 0.04303 0.000001000.00000 84 D38 0.05704 -0.08059 0.000001000.00000 85 D39 -0.11596 0.10680 0.000001000.00000 86 D40 -0.05807 0.04232 0.000001000.00000 87 D41 0.05877 -0.08130 0.000001000.00000 88 D42 -0.11423 0.10609 0.000001000.00000 RFO step: Lambda0=1.039479036D-07 Lambda=-4.32560721D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04960632 RMS(Int)= 0.00102231 Iteration 2 RMS(Cart)= 0.00131101 RMS(Int)= 0.00031239 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00031239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60861 0.00021 0.00000 0.00337 0.00340 2.61201 R2 4.04684 -0.00012 0.00000 -0.00476 -0.00470 4.04215 R3 2.02936 -0.00001 0.00000 0.00003 0.00003 2.02939 R4 2.03007 0.00005 0.00000 0.00029 0.00029 2.03036 R5 2.61380 -0.00103 0.00000 -0.00899 -0.00901 2.60479 R6 2.03425 -0.00002 0.00000 -0.00018 -0.00018 2.03407 R7 4.04708 0.00005 0.00000 -0.00298 -0.00305 4.04404 R8 2.02989 -0.00002 0.00000 -0.00071 -0.00071 2.02918 R9 2.02962 -0.00004 0.00000 0.00045 0.00045 2.03007 R10 2.60748 0.00046 0.00000 0.00832 0.00831 2.61579 R11 2.03033 0.00003 0.00000 0.00006 0.00006 2.03038 R12 2.02890 0.00006 0.00000 0.00115 0.00115 2.03005 R13 2.61327 -0.00060 0.00000 -0.00692 -0.00692 2.60635 R14 2.03380 -0.00001 0.00000 0.00022 0.00022 2.03402 R15 2.02971 0.00002 0.00000 0.00043 0.00043 2.03014 R16 2.02952 0.00001 0.00000 -0.00005 -0.00005 2.02947 A1 1.79987 0.00008 0.00000 0.00717 0.00628 1.80615 A2 2.09025 0.00006 0.00000 -0.00328 -0.00320 2.08705 A3 2.07413 -0.00009 0.00000 0.00050 0.00057 2.07471 A4 1.75695 -0.00006 0.00000 0.00925 0.00975 1.76671 A5 1.60166 0.00004 0.00000 -0.00878 -0.00863 1.59303 A6 2.00255 0.00000 0.00000 -0.00135 -0.00139 2.00115 A7 2.12938 -0.00008 0.00000 -0.00701 -0.00759 2.12179 A8 2.04767 -0.00002 0.00000 0.00160 0.00185 2.04952 A9 2.04666 0.00010 0.00000 0.00541 0.00563 2.05228 A10 1.80698 0.00005 0.00000 -0.00316 -0.00438 1.80260 A11 2.07812 0.00004 0.00000 0.01315 0.01335 2.09147 A12 2.08436 -0.00011 0.00000 -0.01288 -0.01281 2.07154 A13 1.77328 -0.00003 0.00000 -0.01144 -0.01084 1.76244 A14 1.58553 0.00006 0.00000 0.01207 0.01241 1.59794 A15 2.00086 0.00003 0.00000 0.00054 0.00050 2.00136 A16 1.80028 -0.00004 0.00000 0.00709 0.00589 1.80617 A17 1.59920 0.00017 0.00000 -0.00066 -0.00037 1.59882 A18 1.75517 0.00004 0.00000 0.01662 0.01730 1.77247 A19 2.06738 -0.00007 0.00000 0.00474 0.00478 2.07217 A20 2.09953 -0.00009 0.00000 -0.01835 -0.01826 2.08127 A21 2.00138 0.00008 0.00000 0.00267 0.00248 2.00386 A22 2.11916 -0.00009 0.00000 0.00300 0.00244 2.12160 A23 2.05326 -0.00001 0.00000 -0.00457 -0.00436 2.04890 A24 2.05257 0.00007 0.00000 -0.00053 -0.00031 2.05226 A25 1.80789 -0.00003 0.00000 -0.00337 -0.00430 1.80359 A26 1.58591 0.00006 0.00000 0.01187 0.01204 1.59795 A27 1.77287 -0.00003 0.00000 -0.01490 -0.01439 1.75849 A28 2.07518 0.00006 0.00000 -0.00043 -0.00038 2.07480 A29 2.08606 -0.00005 0.00000 0.00373 0.00381 2.08987 A30 2.00110 0.00000 0.00000 0.00021 0.00019 2.00129 D1 1.15294 0.00008 0.00000 -0.02603 -0.02644 1.12651 D2 -1.61482 0.00007 0.00000 -0.02725 -0.02740 -1.64222 D3 3.08372 0.00009 0.00000 -0.01105 -0.01140 3.07232 D4 0.31596 0.00008 0.00000 -0.01227 -0.01237 0.30359 D5 -0.58317 0.00001 0.00000 -0.02005 -0.02012 -0.60329 D6 2.93225 0.00000 0.00000 -0.02128 -0.02109 2.91117 D7 -0.05670 0.00021 0.00000 0.07109 0.07109 0.01439 D8 -2.15212 0.00014 0.00000 0.06865 0.06870 -2.08342 D9 2.11693 0.00013 0.00000 0.06736 0.06744 2.18437 D10 -2.22502 0.00014 0.00000 0.06812 0.06805 -2.15697 D11 1.96275 0.00007 0.00000 0.06568 0.06566 2.02841 D12 -0.05139 0.00006 0.00000 0.06439 0.06440 0.01301 D13 2.04084 0.00014 0.00000 0.07032 0.07025 2.11109 D14 -0.05457 0.00007 0.00000 0.06788 0.06786 0.01329 D15 -2.06871 0.00006 0.00000 0.06659 0.06660 -2.00211 D16 -1.09321 -0.00009 0.00000 -0.04561 -0.04532 -1.13853 D17 -3.04347 -0.00010 0.00000 -0.03554 -0.03516 -3.07862 D18 0.63134 -0.00003 0.00000 -0.03738 -0.03740 0.59394 D19 1.67477 -0.00010 0.00000 -0.04516 -0.04513 1.62964 D20 -0.27549 -0.00012 0.00000 -0.03508 -0.03496 -0.31045 D21 -2.88387 -0.00004 0.00000 -0.03692 -0.03720 -2.92108 D22 -0.07152 0.00027 0.00000 0.08736 0.08735 0.01583 D23 2.01837 0.00024 0.00000 0.09328 0.09322 2.11158 D24 -2.24945 0.00036 0.00000 0.09787 0.09784 -2.15161 D25 2.09311 0.00032 0.00000 0.09571 0.09573 2.18883 D26 -2.10019 0.00029 0.00000 0.10163 0.10159 -1.99860 D27 -0.08483 0.00042 0.00000 0.10622 0.10622 0.02139 D28 -2.17623 0.00036 0.00000 0.09779 0.09782 -2.07841 D29 -0.08635 0.00033 0.00000 0.10371 0.10369 0.01734 D30 1.92902 0.00046 0.00000 0.10830 0.10831 2.03733 D31 1.16560 -0.00007 0.00000 -0.04255 -0.04283 1.12278 D32 -1.60745 0.00001 0.00000 -0.03597 -0.03599 -1.64344 D33 -0.56563 -0.00022 0.00000 -0.04746 -0.04744 -0.61307 D34 2.94450 -0.00015 0.00000 -0.04088 -0.04061 2.90390 D35 3.09880 -0.00009 0.00000 -0.02536 -0.02580 3.07300 D36 0.32575 -0.00001 0.00000 -0.01878 -0.01896 0.30678 D37 -1.10574 0.00002 0.00000 -0.02993 -0.02953 -1.13527 D38 0.61678 0.00010 0.00000 -0.01797 -0.01791 0.59887 D39 -3.05999 0.00011 0.00000 -0.01075 -0.01039 -3.07038 D40 1.66745 -0.00007 0.00000 -0.03732 -0.03719 1.63025 D41 -2.89322 0.00000 0.00000 -0.02536 -0.02557 -2.91879 D42 -0.28680 0.00002 0.00000 -0.01815 -0.01806 -0.30486 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.145943 0.001800 NO RMS Displacement 0.049580 0.001200 NO Predicted change in Energy=-2.478288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900396 -0.485436 2.564195 2 6 0 -0.007202 -1.436359 2.107609 3 6 0 0.063007 -1.779196 0.774376 4 6 0 -1.841101 -2.680315 0.397537 5 6 0 -2.489392 -2.587032 1.616994 6 6 0 -2.809986 -1.366026 2.172529 7 1 0 -0.972951 -0.288768 3.617442 8 1 0 0.375056 -2.142307 2.824630 9 1 0 -2.425026 -3.433967 2.278134 10 1 0 -3.082921 -0.555714 1.522120 11 1 0 -3.253645 -1.325316 3.149707 12 1 0 -1.131534 0.353884 1.934517 13 1 0 0.726089 -2.562490 0.458447 14 1 0 -0.117583 -1.019734 0.036365 15 1 0 -2.066710 -1.956663 -0.363932 16 1 0 -1.552431 -3.647275 0.029180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382216 0.000000 3 C 2.409442 1.378396 0.000000 4 C 3.224411 2.799100 2.140012 0.000000 5 C 2.799787 2.779572 2.806661 1.384217 0.000000 6 C 2.139012 2.804417 3.221743 2.411781 1.379223 7 H 1.073905 2.128199 3.373071 4.103775 3.403440 8 H 2.107090 1.076385 2.105413 3.330403 3.140259 9 H 3.331691 3.140922 3.345126 2.108461 1.076359 10 H 2.419561 3.252442 3.457296 2.705685 2.118380 11 H 2.566322 3.411407 4.104679 3.377239 2.127257 12 H 1.074419 2.121097 2.706083 3.474501 3.254779 13 H 3.375467 2.127351 1.073796 2.570614 3.417916 14 H 2.699666 2.115611 1.074269 2.420432 3.252736 15 H 3.478322 3.258957 2.421349 1.074433 2.121343 16 H 4.104714 3.405253 2.579666 1.074258 2.126773 6 7 8 9 10 6 C 0.000000 7 H 2.573510 0.000000 8 H 3.342505 2.425136 0.000000 9 H 2.106117 3.714101 3.131693 0.000000 10 H 1.074305 2.985566 4.021370 3.047741 0.000000 11 H 1.073950 2.548485 3.733715 2.427480 1.808445 12 H 2.414941 1.808421 3.048456 4.017339 2.192111 13 H 4.107728 4.246857 2.428703 3.741692 4.434761 14 H 3.454294 3.753675 3.045863 4.022231 3.349032 15 H 2.708311 4.453035 4.020399 3.048169 2.559793 16 H 3.373350 4.948837 3.714118 2.421718 3.758859 11 12 13 14 15 11 H 0.000000 12 H 2.966438 0.000000 13 H 4.961025 3.759625 0.000000 14 H 4.429579 2.553019 1.808322 0.000000 15 H 3.762058 3.390582 2.973728 2.199356 0.000000 16 H 4.245388 4.451600 2.559821 2.993796 1.810301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064610 1.210126 -0.171881 2 6 0 1.389051 0.001539 0.415124 3 6 0 1.075919 -1.199255 -0.184892 4 6 0 -1.064019 -1.211808 -0.172406 5 6 0 -1.390519 -0.001318 0.414253 6 6 0 -1.074337 1.199917 -0.185180 7 1 0 1.266033 2.125264 0.352735 8 1 0 1.564398 -0.002650 1.477122 9 1 0 -1.567290 0.002736 1.475989 10 1 0 -1.097158 1.266686 -1.257165 11 1 0 -1.282306 2.121342 0.325793 12 1 0 1.094767 1.291401 -1.242798 13 1 0 1.288820 -2.121424 0.322370 14 1 0 1.099184 -1.261574 -1.257100 15 1 0 -1.099902 -1.293067 -1.243161 16 1 0 -1.270777 -2.123922 0.356111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5406627 3.7582513 2.3822287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8909725796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602764641 A.U. after 12 cycles Convg = 0.5437D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724065 0.000011169 -0.000067607 2 6 -0.000803759 0.001294400 0.003003892 3 6 -0.000264503 -0.000913878 -0.002872631 4 6 -0.001713549 -0.000566238 0.001748182 5 6 0.001716025 -0.001166191 -0.002576475 6 6 -0.000572982 0.001315442 0.001242227 7 1 -0.000148583 -0.000030131 0.000045231 8 1 0.000110503 0.000029019 -0.000055351 9 1 -0.000042721 0.000097922 0.000085139 10 1 0.000114567 0.000005564 0.000012775 11 1 -0.000196025 -0.000106416 -0.000072678 12 1 0.000121534 -0.000121022 0.000035733 13 1 0.000004250 -0.000148534 0.000091324 14 1 -0.000022656 -0.000123278 -0.000255959 15 1 0.000501595 -0.000034685 0.000002244 16 1 0.000472239 0.000456856 -0.000366046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003003892 RMS 0.000946240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002903240 RMS 0.000445834 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 15 17 18 19 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09239 0.00293 0.00823 0.01355 0.01566 Eigenvalues --- 0.01688 0.02438 0.02911 0.02937 0.03577 Eigenvalues --- 0.03711 0.03861 0.05121 0.05435 0.05859 Eigenvalues --- 0.06048 0.06133 0.06259 0.06479 0.06899 Eigenvalues --- 0.08076 0.08521 0.10491 0.11657 0.12828 Eigenvalues --- 0.13230 0.15211 0.21562 0.28969 0.34932 Eigenvalues --- 0.35159 0.35173 0.35303 0.35504 0.35726 Eigenvalues --- 0.35781 0.35824 0.35937 0.36001 0.39224 Eigenvalues --- 0.41203 0.480921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.57602 -0.57087 0.16055 0.16036 -0.15766 R13 D39 D42 D17 A10 1 -0.15097 0.10780 0.10631 -0.10381 0.10305 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04934 -0.15766 0.00029 -0.09239 2 R2 -0.61661 0.57602 -0.00021 0.00293 3 R3 0.00310 0.00028 0.00005 0.00823 4 R4 0.00415 -0.00072 -0.00002 0.01355 5 R5 -0.04914 0.16055 0.00003 0.01566 6 R6 -0.00003 0.00111 -0.00008 0.01688 7 R7 0.61479 -0.57087 -0.00011 0.02438 8 R8 -0.00372 -0.00006 -0.00008 0.02911 9 R9 -0.00369 0.00045 -0.00021 0.02937 10 R10 -0.04917 0.16036 0.00003 0.03577 11 R11 -0.00369 0.00112 -0.00007 0.03711 12 R12 -0.00371 0.00051 -0.00038 0.03861 13 R13 0.04864 -0.15097 -0.00017 0.05121 14 R14 -0.00003 -0.00081 0.00010 0.05435 15 R15 0.00361 -0.00039 -0.00055 0.05859 16 R16 0.00364 -0.00014 0.00012 0.06048 17 A1 0.11745 -0.09909 -0.00033 0.06133 18 A2 -0.02693 0.02590 0.00037 0.06259 19 A3 -0.03524 0.05966 -0.00049 0.06479 20 A4 -0.01093 0.02344 0.00026 0.06899 21 A5 0.04841 -0.09926 0.00052 0.08076 22 A6 -0.01918 0.00446 -0.00007 0.08521 23 A7 -0.00130 0.00463 -0.00022 0.10491 24 A8 -0.00770 0.01495 0.00038 0.11657 25 A9 0.00889 -0.01743 0.00003 0.12828 26 A10 -0.11631 0.10305 -0.00031 0.13230 27 A11 0.02837 -0.03571 -0.00058 0.15211 28 A12 0.03384 -0.05011 0.00062 0.21562 29 A13 0.00941 0.00370 0.00028 0.28969 30 A14 -0.04923 0.06881 -0.00005 0.34932 31 A15 0.01907 -0.00416 -0.00013 0.35159 32 A16 -0.11697 0.09534 0.00005 0.35173 33 A17 -0.05428 0.09006 0.00015 0.35303 34 A18 0.01896 -0.01602 0.00017 0.35504 35 A19 0.03711 -0.05426 -0.00019 0.35726 36 A20 0.02520 -0.03334 0.00002 0.35781 37 A21 0.01925 -0.00104 -0.00009 0.35824 38 A22 0.00118 -0.00503 -0.00015 0.35937 39 A23 0.00779 -0.01157 -0.00021 0.36001 40 A24 -0.00911 0.01687 0.00013 0.39224 41 A25 0.11640 -0.09691 -0.00346 0.41203 42 A26 0.04916 -0.07003 0.00164 0.48092 43 A27 -0.00986 -0.01033 0.000001000.00000 44 A28 -0.03418 0.05401 0.000001000.00000 45 A29 -0.02758 0.03402 0.000001000.00000 46 A30 -0.01887 0.00217 0.000001000.00000 47 D1 0.05873 -0.05906 0.000001000.00000 48 D2 0.05723 -0.06190 0.000001000.00000 49 D3 0.11489 -0.08717 0.000001000.00000 50 D4 0.11339 -0.09002 0.000001000.00000 51 D5 -0.05726 0.09835 0.000001000.00000 52 D6 -0.05876 0.09551 0.000001000.00000 53 D7 0.00088 0.00614 0.000001000.00000 54 D8 0.00250 -0.01339 0.000001000.00000 55 D9 0.01205 0.00127 0.000001000.00000 56 D10 -0.01224 0.00762 0.000001000.00000 57 D11 -0.01062 -0.01190 0.000001000.00000 58 D12 -0.00107 0.00276 0.000001000.00000 59 D13 -0.00241 0.02313 0.000001000.00000 60 D14 -0.00079 0.00361 0.000001000.00000 61 D15 0.00876 0.01826 0.000001000.00000 62 D16 0.05910 -0.04337 0.000001000.00000 63 D17 0.11604 -0.10381 0.000001000.00000 64 D18 -0.05716 0.08291 0.000001000.00000 65 D19 0.05722 -0.03392 0.000001000.00000 66 D20 0.11416 -0.09435 0.000001000.00000 67 D21 -0.05904 0.09237 0.000001000.00000 68 D22 0.00035 -0.00624 0.000001000.00000 69 D23 0.00309 -0.02006 0.000001000.00000 70 D24 0.01229 -0.00155 0.000001000.00000 71 D25 -0.01070 -0.00304 0.000001000.00000 72 D26 -0.00797 -0.01686 0.000001000.00000 73 D27 0.00124 0.00165 0.000001000.00000 74 D28 -0.00120 0.00883 0.000001000.00000 75 D29 0.00153 -0.00499 0.000001000.00000 76 D30 0.01074 0.01352 0.000001000.00000 77 D31 -0.05962 0.05414 0.000001000.00000 78 D32 -0.05732 0.04979 0.000001000.00000 79 D33 0.06214 -0.09152 0.000001000.00000 80 D34 0.06444 -0.09587 0.000001000.00000 81 D35 -0.10563 0.08476 0.000001000.00000 82 D36 -0.10332 0.08041 0.000001000.00000 83 D37 -0.05891 0.04297 0.000001000.00000 84 D38 0.05784 -0.08037 0.000001000.00000 85 D39 -0.11532 0.10780 0.000001000.00000 86 D40 -0.05775 0.04148 0.000001000.00000 87 D41 0.05900 -0.08186 0.000001000.00000 88 D42 -0.11416 0.10631 0.000001000.00000 RFO step: Lambda0=9.147921692D-07 Lambda=-8.10130766D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00881776 RMS(Int)= 0.00003610 Iteration 2 RMS(Cart)= 0.00004271 RMS(Int)= 0.00001365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61201 -0.00053 0.00000 -0.00148 -0.00148 2.61053 R2 4.04215 0.00021 0.00000 0.00107 0.00107 4.04322 R3 2.02939 0.00005 0.00000 0.00004 0.00004 2.02942 R4 2.03036 -0.00014 0.00000 -0.00034 -0.00034 2.03002 R5 2.60479 0.00290 0.00000 0.00653 0.00653 2.61132 R6 2.03407 -0.00002 0.00000 -0.00005 -0.00005 2.03402 R7 4.04404 -0.00047 0.00000 -0.00022 -0.00022 4.04382 R8 2.02918 0.00008 0.00000 0.00030 0.00030 2.02948 R9 2.03007 0.00009 0.00000 0.00001 0.00001 2.03009 R10 2.61579 -0.00146 0.00000 -0.00588 -0.00589 2.60991 R11 2.03038 -0.00013 0.00000 -0.00040 -0.00040 2.02999 R12 2.03005 -0.00016 0.00000 -0.00066 -0.00066 2.02940 R13 2.60635 0.00179 0.00000 0.00496 0.00496 2.61132 R14 2.03402 -0.00003 0.00000 0.00005 0.00005 2.03407 R15 2.03014 -0.00003 0.00000 -0.00008 -0.00008 2.03006 R16 2.02947 0.00001 0.00000 0.00000 0.00000 2.02947 A1 1.80615 -0.00027 0.00000 -0.00129 -0.00132 1.80483 A2 2.08705 -0.00006 0.00000 0.00148 0.00149 2.08853 A3 2.07471 0.00013 0.00000 -0.00048 -0.00048 2.07423 A4 1.76671 0.00022 0.00000 -0.00301 -0.00299 1.76371 A5 1.59303 -0.00007 0.00000 0.00193 0.00194 1.59497 A6 2.00115 0.00000 0.00000 0.00023 0.00023 2.00138 A7 2.12179 0.00030 0.00000 0.00162 0.00160 2.12339 A8 2.04952 0.00001 0.00000 0.00077 0.00078 2.05030 A9 2.05228 -0.00031 0.00000 -0.00241 -0.00240 2.04989 A10 1.80260 -0.00017 0.00000 0.00145 0.00141 1.80401 A11 2.09147 0.00006 0.00000 -0.00333 -0.00332 2.08815 A12 2.07154 0.00007 0.00000 0.00241 0.00241 2.07396 A13 1.76244 -0.00006 0.00000 0.00258 0.00260 1.76504 A14 1.59794 0.00007 0.00000 -0.00257 -0.00256 1.59538 A15 2.00136 -0.00004 0.00000 0.00026 0.00026 2.00161 A16 1.80617 0.00010 0.00000 -0.00116 -0.00120 1.80497 A17 1.59882 -0.00044 0.00000 -0.00320 -0.00319 1.59564 A18 1.77247 -0.00027 0.00000 -0.00964 -0.00961 1.76286 A19 2.07217 0.00026 0.00000 0.00268 0.00266 2.07483 A20 2.08127 0.00024 0.00000 0.00693 0.00690 2.08817 A21 2.00386 -0.00020 0.00000 -0.00261 -0.00267 2.00119 A22 2.12160 0.00061 0.00000 0.00259 0.00258 2.12417 A23 2.04890 -0.00007 0.00000 0.00108 0.00108 2.04998 A24 2.05226 -0.00049 0.00000 -0.00306 -0.00306 2.04921 A25 1.80359 -0.00006 0.00000 0.00078 0.00075 1.80434 A26 1.59795 0.00007 0.00000 -0.00263 -0.00263 1.59532 A27 1.75849 0.00005 0.00000 0.00606 0.00608 1.76456 A28 2.07480 -0.00018 0.00000 -0.00009 -0.00009 2.07472 A29 2.08987 0.00013 0.00000 -0.00233 -0.00234 2.08753 A30 2.00129 0.00001 0.00000 0.00031 0.00031 2.00160 D1 1.12651 -0.00036 0.00000 0.00375 0.00374 1.13025 D2 -1.64222 -0.00027 0.00000 0.00430 0.00430 -1.63792 D3 3.07232 -0.00030 0.00000 -0.00020 -0.00021 3.07211 D4 0.30359 -0.00021 0.00000 0.00035 0.00035 0.30394 D5 -0.60329 -0.00016 0.00000 0.00238 0.00238 -0.60090 D6 2.91117 -0.00007 0.00000 0.00293 0.00294 2.91411 D7 0.01439 -0.00030 0.00000 -0.01440 -0.01439 -0.00001 D8 -2.08342 -0.00012 0.00000 -0.01367 -0.01367 -2.09709 D9 2.18437 -0.00016 0.00000 -0.01413 -0.01412 2.17025 D10 -2.15697 -0.00021 0.00000 -0.01423 -0.01423 -2.17121 D11 2.02841 -0.00004 0.00000 -0.01350 -0.01350 2.01490 D12 0.01301 -0.00007 0.00000 -0.01396 -0.01396 -0.00095 D13 2.11109 -0.00022 0.00000 -0.01455 -0.01455 2.09654 D14 0.01329 -0.00005 0.00000 -0.01382 -0.01382 -0.00054 D15 -2.00211 -0.00008 0.00000 -0.01428 -0.01428 -2.01639 D16 -1.13853 -0.00014 0.00000 0.00779 0.00780 -1.13073 D17 -3.07862 0.00003 0.00000 0.00513 0.00514 -3.07348 D18 0.59394 -0.00013 0.00000 0.00639 0.00639 0.60033 D19 1.62964 -0.00016 0.00000 0.00788 0.00789 1.63753 D20 -0.31045 0.00001 0.00000 0.00522 0.00523 -0.30523 D21 -2.92108 -0.00015 0.00000 0.00649 0.00648 -2.91460 D22 0.01583 -0.00008 0.00000 -0.01461 -0.01460 0.00123 D23 2.11158 0.00008 0.00000 -0.01295 -0.01297 2.09862 D24 -2.15161 -0.00027 0.00000 -0.01766 -0.01766 -2.16927 D25 2.18883 -0.00011 0.00000 -0.01661 -0.01661 2.17223 D26 -1.99860 0.00005 0.00000 -0.01496 -0.01497 -2.01357 D27 0.02139 -0.00030 0.00000 -0.01967 -0.01966 0.00173 D28 -2.07841 -0.00014 0.00000 -0.01662 -0.01661 -2.09502 D29 0.01734 0.00001 0.00000 -0.01497 -0.01498 0.00237 D30 2.03733 -0.00034 0.00000 -0.01967 -0.01967 2.01767 D31 1.12278 -0.00017 0.00000 0.00624 0.00624 1.12902 D32 -1.64344 -0.00021 0.00000 0.00509 0.00510 -1.63834 D33 -0.61307 0.00020 0.00000 0.00985 0.00986 -0.60321 D34 2.90390 0.00017 0.00000 0.00869 0.00871 2.91261 D35 3.07300 -0.00033 0.00000 -0.00322 -0.00325 3.06975 D36 0.30678 -0.00036 0.00000 -0.00438 -0.00440 0.30239 D37 -1.13527 -0.00020 0.00000 0.00566 0.00568 -1.12959 D38 0.59887 -0.00021 0.00000 0.00297 0.00297 0.60185 D39 -3.07038 -0.00028 0.00000 -0.00132 -0.00131 -3.07169 D40 1.63025 -0.00008 0.00000 0.00767 0.00767 1.63792 D41 -2.91879 -0.00009 0.00000 0.00498 0.00497 -2.91382 D42 -0.30486 -0.00016 0.00000 0.00068 0.00069 -0.30417 Item Value Threshold Converged? Maximum Force 0.002903 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.024091 0.001800 NO RMS Displacement 0.008819 0.001200 NO Predicted change in Energy=-4.027606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900969 -0.480519 2.560345 2 6 0 -0.008374 -1.433552 2.109393 3 6 0 0.063717 -1.786108 0.775218 4 6 0 -1.844942 -2.675823 0.394972 5 6 0 -2.488052 -2.587989 1.614045 6 6 0 -2.809791 -1.368752 2.179245 7 1 0 -0.974876 -0.277045 3.612225 8 1 0 0.373738 -2.136256 2.829632 9 1 0 -2.422613 -3.437352 2.271996 10 1 0 -3.088957 -0.555807 1.534869 11 1 0 -3.251463 -1.337525 3.157672 12 1 0 -1.133246 0.353852 1.924842 13 1 0 0.724897 -2.575187 0.469324 14 1 0 -0.109753 -1.031990 0.030045 15 1 0 -2.064702 -1.945322 -0.361355 16 1 0 -1.551339 -3.637336 0.017379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381432 0.000000 3 C 2.412853 1.381852 0.000000 4 C 3.224793 2.802759 2.139897 0.000000 5 C 2.802811 2.779730 2.803242 1.381103 0.000000 6 C 2.139579 2.803037 3.225294 2.413089 1.381849 7 H 1.073925 2.128412 3.377063 4.106321 3.409236 8 H 2.106859 1.076358 2.106973 3.337850 3.141903 9 H 3.337875 3.141689 3.338981 2.106384 1.076383 10 H 2.417553 3.254306 3.468438 2.709504 2.120641 11 H 2.572174 3.409653 4.107034 3.376664 2.128201 12 H 1.074240 2.119954 2.708096 3.467844 3.253693 13 H 3.376898 2.128577 1.073953 2.572883 3.410805 14 H 2.707870 2.120192 1.074276 2.417899 3.253689 15 H 3.469331 3.254994 2.418122 1.074224 2.120011 16 H 4.105503 3.407921 2.570947 1.073911 2.127887 6 7 8 9 10 6 C 0.000000 7 H 2.571414 0.000000 8 H 3.338700 2.426494 0.000000 9 H 2.106565 3.725547 3.134229 0.000000 10 H 1.074260 2.976988 4.020508 3.048061 0.000000 11 H 1.073950 2.552271 3.726615 2.425013 1.808586 12 H 2.417207 1.808417 3.047996 4.019479 2.191886 13 H 4.107716 4.248353 2.426320 3.728240 4.445083 14 H 3.467372 3.761701 3.048090 4.020129 3.371484 15 H 2.709656 4.445246 4.020552 3.047752 2.564277 16 H 3.376957 4.954471 3.723967 2.425368 3.763358 11 12 13 14 15 11 H 0.000000 12 H 2.977829 0.000000 13 H 4.956859 3.761714 0.000000 14 H 4.443618 2.560928 1.808608 0.000000 15 H 3.763159 3.373501 2.978023 2.192987 0.000000 16 H 4.247469 4.443286 2.552188 2.977609 1.808284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067912 1.207974 -0.177995 2 6 0 1.389740 0.002108 0.414178 3 6 0 1.071896 -1.204875 -0.178848 4 6 0 -1.067998 -1.208051 -0.177849 5 6 0 -1.389986 -0.002220 0.413539 6 6 0 -1.071665 1.205035 -0.178669 7 1 0 1.272383 2.126002 0.340399 8 1 0 1.566872 0.001885 1.475861 9 1 0 -1.567354 -0.001861 1.475208 10 1 0 -1.097775 1.280132 -1.249982 11 1 0 -1.279884 2.121872 0.340393 12 1 0 1.094109 1.282568 -1.249322 13 1 0 1.280798 -2.122343 0.338827 14 1 0 1.097911 -1.278356 -1.250292 15 1 0 -1.095069 -1.284143 -1.249033 16 1 0 -1.271387 -2.125588 0.341808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343345 3.7589978 2.3800922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8259371859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801607 A.U. after 11 cycles Convg = 0.8200D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126472 0.000023821 0.000019322 2 6 0.000067103 -0.000104569 -0.000415190 3 6 0.000010818 0.000212582 0.000428294 4 6 0.000129398 -0.000087198 -0.000322332 5 6 -0.000147563 0.000275182 0.000419794 6 6 0.000056935 -0.000274547 -0.000147291 7 1 0.000043382 -0.000027350 0.000015759 8 1 0.000006082 0.000016493 0.000009468 9 1 0.000026577 -0.000008335 -0.000013108 10 1 0.000005890 -0.000027259 -0.000019798 11 1 0.000010230 0.000027612 -0.000000909 12 1 0.000023375 0.000010225 -0.000009861 13 1 -0.000072648 -0.000044706 0.000012716 14 1 0.000000181 -0.000021080 0.000000517 15 1 0.000043502 0.000081159 0.000027473 16 1 -0.000076791 -0.000052034 -0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428294 RMS 0.000142049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000389223 RMS 0.000064916 Search for a saddle point. Step number 26 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 8 9 10 11 12 13 15 17 18 19 20 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09240 -0.00255 0.00336 0.01349 0.01631 Eigenvalues --- 0.01700 0.02442 0.02888 0.03160 0.03646 Eigenvalues --- 0.03698 0.03845 0.05139 0.05626 0.05947 Eigenvalues --- 0.06052 0.06144 0.06297 0.06472 0.06950 Eigenvalues --- 0.08150 0.08545 0.10464 0.12138 0.12836 Eigenvalues --- 0.13307 0.15332 0.21630 0.28995 0.34933 Eigenvalues --- 0.35159 0.35175 0.35307 0.35505 0.35727 Eigenvalues --- 0.35782 0.35825 0.35938 0.36007 0.39249 Eigenvalues --- 0.42771 0.483511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R10 1 0.57495 -0.56840 0.16484 -0.15959 0.15711 R13 D39 D42 D17 A5 1 -0.14750 0.10873 0.10609 -0.10553 -0.10103 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04930 -0.15959 -0.00003 -0.09240 2 R2 -0.61649 0.57495 0.00002 -0.00255 3 R3 0.00311 0.00005 -0.00003 0.00336 4 R4 0.00416 -0.00086 0.00001 0.01349 5 R5 -0.04912 0.16484 0.00003 0.01631 6 R6 -0.00002 0.00119 0.00000 0.01700 7 R7 0.61512 -0.56840 0.00000 0.02442 8 R8 -0.00371 0.00008 0.00000 0.02888 9 R9 -0.00368 0.00073 0.00005 0.03160 10 R10 -0.04910 0.15711 0.00003 0.03646 11 R11 -0.00368 0.00084 -0.00004 0.03698 12 R12 -0.00371 0.00028 0.00004 0.03845 13 R13 0.04867 -0.14750 0.00002 0.05139 14 R14 -0.00002 -0.00094 -0.00005 0.05626 15 R15 0.00362 -0.00030 0.00007 0.05947 16 R16 0.00365 -0.00013 -0.00003 0.06052 17 A1 0.11735 -0.09757 0.00004 0.06144 18 A2 -0.02683 0.02608 -0.00005 0.06297 19 A3 -0.03504 0.05981 0.00003 0.06472 20 A4 -0.01074 0.02176 0.00000 0.06950 21 A5 0.04828 -0.10103 0.00006 0.08150 22 A6 -0.01904 0.00455 -0.00001 0.08545 23 A7 -0.00061 0.00569 -0.00002 0.10464 24 A8 -0.00797 0.01539 -0.00018 0.12138 25 A9 0.00850 -0.01894 0.00000 0.12836 26 A10 -0.11647 0.09860 0.00003 0.13307 27 A11 0.02837 -0.03641 -0.00004 0.15332 28 A12 0.03403 -0.04985 0.00000 0.21630 29 A13 0.00929 0.00761 0.00004 0.28995 30 A14 -0.04896 0.06940 0.00001 0.34933 31 A15 0.01914 -0.00387 0.00000 0.35159 32 A16 -0.11683 0.09880 -0.00002 0.35175 33 A17 -0.05382 0.09119 -0.00002 0.35307 34 A18 0.01923 -0.01766 0.00000 0.35505 35 A19 0.03620 -0.05493 0.00001 0.35727 36 A20 0.02441 -0.03289 0.00000 0.35782 37 A21 0.01848 -0.00007 0.00000 0.35825 38 A22 0.00049 -0.00571 0.00000 0.35938 39 A23 0.00810 -0.01034 0.00003 0.36007 40 A24 -0.00871 0.01584 -0.00005 0.39249 41 A25 0.11639 -0.09784 0.00047 0.42771 42 A26 0.04919 -0.07041 -0.00029 0.48351 43 A27 -0.00968 -0.01165 0.000001000.00000 44 A28 -0.03434 0.05369 0.000001000.00000 45 A29 -0.02793 0.03546 0.000001000.00000 46 A30 -0.01915 0.00317 0.000001000.00000 47 D1 0.05849 -0.05876 0.000001000.00000 48 D2 0.05698 -0.06127 0.000001000.00000 49 D3 0.11491 -0.08787 0.000001000.00000 50 D4 0.11340 -0.09038 0.000001000.00000 51 D5 -0.05731 0.09974 0.000001000.00000 52 D6 -0.05882 0.09723 0.000001000.00000 53 D7 0.00018 0.00974 0.000001000.00000 54 D8 0.00231 -0.00950 0.000001000.00000 55 D9 0.01186 0.00478 0.000001000.00000 56 D10 -0.01262 0.01080 0.000001000.00000 57 D11 -0.01049 -0.00845 0.000001000.00000 58 D12 -0.00094 0.00584 0.000001000.00000 59 D13 -0.00281 0.02654 0.000001000.00000 60 D14 -0.00068 0.00730 0.000001000.00000 61 D15 0.00887 0.02158 0.000001000.00000 62 D16 0.05905 -0.04405 0.000001000.00000 63 D17 0.11588 -0.10553 0.000001000.00000 64 D18 -0.05731 0.08074 0.000001000.00000 65 D19 0.05720 -0.03455 0.000001000.00000 66 D20 0.11403 -0.09603 0.000001000.00000 67 D21 -0.05916 0.09024 0.000001000.00000 68 D22 0.00095 -0.00605 0.000001000.00000 69 D23 0.00346 -0.02024 0.000001000.00000 70 D24 0.01250 -0.00171 0.000001000.00000 71 D25 -0.01053 -0.00346 0.000001000.00000 72 D26 -0.00801 -0.01765 0.000001000.00000 73 D27 0.00102 0.00087 0.000001000.00000 74 D28 -0.00100 0.00943 0.000001000.00000 75 D29 0.00151 -0.00477 0.000001000.00000 76 D30 0.01055 0.01376 0.000001000.00000 77 D31 -0.05917 0.05299 0.000001000.00000 78 D32 -0.05704 0.05029 0.000001000.00000 79 D33 0.06266 -0.09629 0.000001000.00000 80 D34 0.06479 -0.09898 0.000001000.00000 81 D35 -0.10570 0.08477 0.000001000.00000 82 D36 -0.10357 0.08207 0.000001000.00000 83 D37 -0.05894 0.04241 0.000001000.00000 84 D38 0.05769 -0.08198 0.000001000.00000 85 D39 -0.11533 0.10873 0.000001000.00000 86 D40 -0.05765 0.03977 0.000001000.00000 87 D41 0.05899 -0.08462 0.000001000.00000 88 D42 -0.11404 0.10609 0.000001000.00000 RFO step: Lambda0=8.682274427D-09 Lambda=-2.55454553D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07205438 RMS(Int)= 0.00611950 Iteration 2 RMS(Cart)= 0.00550646 RMS(Int)= 0.00084363 Iteration 3 RMS(Cart)= 0.00003341 RMS(Int)= 0.00084295 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00001 0.00000 -0.00908 -0.00933 2.60120 R2 4.04322 -0.00001 0.00000 -0.04424 -0.04512 3.99810 R3 2.02942 0.00001 0.00000 0.00117 0.00117 2.03060 R4 2.03002 0.00001 0.00000 -0.00119 -0.00119 2.02883 R5 2.61132 -0.00039 0.00000 0.01810 0.01808 2.62940 R6 2.03402 0.00000 0.00000 0.00231 0.00231 2.03633 R7 4.04382 0.00001 0.00000 -0.01129 -0.01038 4.03344 R8 2.02948 -0.00002 0.00000 0.00198 0.00198 2.03146 R9 2.03009 -0.00002 0.00000 0.00032 0.00032 2.03040 R10 2.60991 0.00024 0.00000 -0.01205 -0.01160 2.59830 R11 2.02999 0.00003 0.00000 0.00021 0.00021 2.03020 R12 2.02940 0.00003 0.00000 -0.00100 -0.00100 2.02840 R13 2.61132 -0.00030 0.00000 0.01234 0.01211 2.62343 R14 2.03407 0.00000 0.00000 -0.00303 -0.00303 2.03104 R15 2.03006 -0.00001 0.00000 0.00179 0.00179 2.03184 R16 2.02947 0.00000 0.00000 -0.00125 -0.00125 2.02822 A1 1.80483 -0.00003 0.00000 0.02213 0.01816 1.82299 A2 2.08853 -0.00001 0.00000 -0.04239 -0.04188 2.04665 A3 2.07423 -0.00002 0.00000 0.03424 0.03455 2.10878 A4 1.76371 0.00002 0.00000 0.01659 0.01895 1.78266 A5 1.59497 0.00004 0.00000 -0.01294 -0.01244 1.58253 A6 2.00138 0.00001 0.00000 -0.00364 -0.00385 1.99753 A7 2.12339 -0.00001 0.00000 0.05147 0.04963 2.17302 A8 2.05030 -0.00002 0.00000 -0.02013 -0.01913 2.03117 A9 2.04989 0.00003 0.00000 -0.03461 -0.03390 2.01599 A10 1.80401 0.00010 0.00000 -0.01729 -0.01880 1.78521 A11 2.08815 -0.00001 0.00000 -0.03866 -0.03813 2.05001 A12 2.07396 0.00000 0.00000 0.03325 0.03332 2.10727 A13 1.76504 -0.00008 0.00000 0.02110 0.02123 1.78627 A14 1.59538 -0.00005 0.00000 0.00768 0.00827 1.60365 A15 2.00161 0.00001 0.00000 0.00233 0.00210 2.00371 A16 1.80497 -0.00010 0.00000 0.02116 0.02006 1.82503 A17 1.59564 -0.00001 0.00000 0.00495 0.00543 1.60106 A18 1.76286 0.00009 0.00000 0.02373 0.02355 1.78641 A19 2.07483 0.00001 0.00000 -0.04920 -0.04916 2.02567 A20 2.08817 -0.00001 0.00000 0.02303 0.02200 2.11018 A21 2.00119 0.00002 0.00000 -0.00151 -0.00197 1.99922 A22 2.12417 -0.00003 0.00000 -0.05702 -0.05776 2.06641 A23 2.04998 -0.00002 0.00000 0.03491 0.03518 2.08516 A24 2.04921 0.00005 0.00000 0.02218 0.02258 2.07179 A25 1.80434 0.00005 0.00000 -0.00504 -0.00863 1.79571 A26 1.59532 -0.00002 0.00000 0.02388 0.02461 1.61993 A27 1.76456 -0.00002 0.00000 -0.01860 -0.01670 1.74786 A28 2.07472 -0.00001 0.00000 -0.05022 -0.04998 2.02473 A29 2.08753 0.00000 0.00000 0.04267 0.04341 2.13095 A30 2.00160 0.00001 0.00000 0.00565 0.00558 2.00718 D1 1.13025 0.00002 0.00000 -0.10692 -0.10786 1.02238 D2 -1.63792 0.00002 0.00000 -0.08908 -0.08940 -1.72733 D3 3.07211 0.00002 0.00000 -0.09091 -0.09227 2.97984 D4 0.30394 0.00002 0.00000 -0.07306 -0.07381 0.23013 D5 -0.60090 0.00000 0.00000 -0.11607 -0.11617 -0.71707 D6 2.91411 0.00000 0.00000 -0.09822 -0.09771 2.81640 D7 -0.00001 0.00001 0.00000 0.15272 0.15262 0.15261 D8 -2.09709 0.00002 0.00000 0.19895 0.19907 -1.89802 D9 2.17025 0.00002 0.00000 0.18992 0.18998 2.36023 D10 -2.17121 0.00002 0.00000 0.18362 0.18340 -1.98780 D11 2.01490 0.00003 0.00000 0.22984 0.22985 2.24475 D12 -0.00095 0.00003 0.00000 0.22082 0.22076 0.21981 D13 2.09654 0.00000 0.00000 0.18831 0.18807 2.28461 D14 -0.00054 0.00001 0.00000 0.23454 0.23452 0.23398 D15 -2.01639 0.00001 0.00000 0.22551 0.22543 -1.79096 D16 -1.13073 0.00001 0.00000 0.04427 0.04492 -1.08581 D17 -3.07348 0.00004 0.00000 0.04859 0.04887 -3.02461 D18 0.60033 0.00002 0.00000 0.05404 0.05407 0.65440 D19 1.63753 0.00001 0.00000 0.02937 0.02942 1.66694 D20 -0.30523 0.00004 0.00000 0.03368 0.03337 -0.27186 D21 -2.91460 0.00001 0.00000 0.03914 0.03856 -2.87604 D22 0.00123 0.00000 0.00000 -0.00404 -0.00413 -0.00290 D23 2.09862 -0.00001 0.00000 -0.05031 -0.05045 2.04816 D24 -2.16927 0.00001 0.00000 -0.04788 -0.04812 -2.21739 D25 2.17223 0.00000 0.00000 -0.04471 -0.04488 2.12735 D26 -2.01357 -0.00001 0.00000 -0.09098 -0.09121 -2.10477 D27 0.00173 0.00001 0.00000 -0.08855 -0.08888 -0.08714 D28 -2.09502 -0.00001 0.00000 -0.03801 -0.03790 -2.13292 D29 0.00237 -0.00002 0.00000 -0.08428 -0.08422 -0.08186 D30 2.01767 0.00001 0.00000 -0.08185 -0.08189 1.93577 D31 1.12902 0.00001 0.00000 0.02211 0.02101 1.15003 D32 -1.63834 -0.00001 0.00000 0.01633 0.01589 -1.62245 D33 -0.60321 0.00007 0.00000 0.01989 0.01983 -0.58338 D34 2.91261 0.00006 0.00000 0.01411 0.01471 2.92732 D35 3.06975 0.00005 0.00000 0.07751 0.07703 -3.13641 D36 0.30239 0.00003 0.00000 0.07173 0.07190 0.37429 D37 -1.12959 0.00002 0.00000 -0.09141 -0.09051 -1.22011 D38 0.60185 0.00002 0.00000 -0.08262 -0.08267 0.51918 D39 -3.07169 0.00001 0.00000 -0.08505 -0.08403 3.12747 D40 1.63792 0.00002 0.00000 -0.08303 -0.08268 1.55525 D41 -2.91382 0.00002 0.00000 -0.07424 -0.07483 -2.98866 D42 -0.30417 0.00001 0.00000 -0.07667 -0.07620 -0.38037 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.276645 0.001800 NO RMS Displacement 0.074835 0.001200 NO Predicted change in Energy=-7.325631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918847 -0.510397 2.600205 2 6 0 -0.008010 -1.402534 2.081349 3 6 0 0.058295 -1.771704 0.741437 4 6 0 -1.842368 -2.691288 0.429132 5 6 0 -2.471780 -2.607194 1.648676 6 6 0 -2.804208 -1.350029 2.134773 7 1 0 -0.968124 -0.423439 3.670091 8 1 0 0.428517 -2.100135 2.777033 9 1 0 -2.392230 -3.424377 2.342243 10 1 0 -3.015232 -0.599059 1.394788 11 1 0 -3.307594 -1.216275 3.073208 12 1 0 -1.173417 0.387310 2.069215 13 1 0 0.740791 -2.559197 0.477461 14 1 0 -0.122368 -1.052373 -0.035964 15 1 0 -2.118685 -1.949097 -0.296815 16 1 0 -1.571465 -3.642924 0.013015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376497 0.000000 3 C 2.449637 1.391418 0.000000 4 C 3.212901 2.784882 2.134406 0.000000 5 C 2.777331 2.776432 2.814677 1.374962 0.000000 6 C 2.115703 2.797201 3.211405 2.373462 1.388258 7 H 1.074545 2.098702 3.383544 4.051081 3.334049 8 H 2.091393 1.077580 2.094894 3.319491 3.153098 9 H 3.275467 3.136944 3.361396 2.121264 1.074780 10 H 2.419860 3.187526 3.353884 2.585638 2.095807 11 H 2.535372 3.450469 4.132175 3.363583 2.159290 12 H 1.073609 2.135852 2.818059 3.551779 3.290844 13 H 3.384970 2.114480 1.075001 2.586985 3.419746 14 H 2.806689 2.149117 1.074444 2.420900 3.282563 15 H 3.449956 3.226351 2.418404 1.074336 2.083916 16 H 4.114874 3.426622 2.586151 1.073384 2.135109 6 7 8 9 10 6 C 0.000000 7 H 2.566510 0.000000 8 H 3.380188 2.357853 0.000000 9 H 2.125015 3.577273 3.146311 0.000000 10 H 1.075205 3.065697 4.002904 3.044376 0.000000 11 H 1.073289 2.541255 3.850644 2.499583 1.812050 12 H 2.383721 1.806174 3.042135 4.011111 2.195463 13 H 4.095826 4.204134 2.365647 3.747235 4.334898 14 H 3.463086 3.853012 3.051922 4.053954 3.259019 15 H 2.596430 4.403154 3.994946 3.035772 2.342632 16 H 3.358404 4.909512 3.744319 2.479258 3.641274 11 12 13 14 15 11 H 0.000000 12 H 2.852052 0.000000 13 H 4.993072 3.857431 0.000000 14 H 4.454153 2.758472 1.810847 0.000000 15 H 3.647957 3.456939 3.024620 2.203959 0.000000 16 H 4.274056 4.541937 2.595515 2.968709 1.806791 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021760 1.248713 -0.136045 2 6 0 1.397319 0.026594 0.373981 3 6 0 1.091196 -1.198832 -0.209683 4 6 0 -1.042097 -1.213642 -0.142389 5 6 0 -1.377609 -0.020264 0.452423 6 6 0 -1.090198 1.157957 -0.223189 7 1 0 1.185498 2.111740 0.482841 8 1 0 1.620832 -0.004209 1.427676 9 1 0 -1.524151 0.017405 1.516499 10 1 0 -1.096285 1.099359 -1.296779 11 1 0 -1.337623 2.121392 0.179951 12 1 0 1.069561 1.442803 -1.190881 13 1 0 1.344682 -2.086964 0.340404 14 1 0 1.093607 -1.314191 -1.277913 15 1 0 -1.108245 -1.241790 -1.214317 16 1 0 -1.250099 -2.148696 0.341926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5420829 3.7833723 2.3934661 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1669299636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600211152 A.U. after 13 cycles Convg = 0.3084D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003640454 0.005443934 0.002205173 2 6 0.007198519 -0.008563960 -0.010219796 3 6 0.000489902 0.003116904 0.010665360 4 6 -0.001649686 -0.002422230 -0.007165913 5 6 -0.004590965 0.007209294 0.006530109 6 6 0.003173843 -0.004635760 -0.001250314 7 1 -0.000612502 0.002658535 0.000067546 8 1 -0.001721077 -0.000865930 0.000053350 9 1 -0.001160632 -0.000868439 -0.000407541 10 1 -0.001718613 0.001595574 0.002445657 11 1 0.000800509 -0.002111343 0.000627929 12 1 0.000217108 -0.000524564 -0.001771833 13 1 -0.000658135 0.000658921 -0.002118789 14 1 -0.001271109 0.000462703 0.001420550 15 1 0.002494965 -0.000845180 -0.002574777 16 1 0.002648326 -0.000308460 0.001493290 ------------------------------------------------------------------- Cartesian Forces: Max 0.010665360 RMS 0.003752213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008956137 RMS 0.001822854 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09230 0.00206 0.00904 0.01351 0.01631 Eigenvalues --- 0.01702 0.02449 0.02890 0.03166 0.03654 Eigenvalues --- 0.03697 0.03863 0.05143 0.05652 0.05947 Eigenvalues --- 0.06042 0.06166 0.06300 0.06478 0.06952 Eigenvalues --- 0.08150 0.08546 0.10460 0.12075 0.12872 Eigenvalues --- 0.13283 0.15290 0.21569 0.29009 0.34933 Eigenvalues --- 0.35159 0.35174 0.35306 0.35504 0.35725 Eigenvalues --- 0.35782 0.35825 0.35938 0.36006 0.39240 Eigenvalues --- 0.43535 0.483261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R10 1 0.57653 -0.56812 0.16577 -0.16192 0.15568 R13 D39 D42 D5 D17 1 -0.14470 0.11303 0.11015 0.10581 -0.10346 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05280 -0.16192 -0.00165 -0.09230 2 R2 -0.61446 0.57653 -0.00071 0.00206 3 R3 0.00319 0.00005 0.00590 0.00904 4 R4 0.00423 -0.00080 -0.00008 0.01351 5 R5 -0.05087 0.16577 0.00015 0.01631 6 R6 0.00003 0.00110 0.00044 0.01702 7 R7 0.61707 -0.56812 -0.00105 0.02449 8 R8 -0.00364 -0.00001 -0.00090 0.02890 9 R9 -0.00361 0.00067 -0.00067 0.03166 10 R10 -0.04709 0.15568 -0.00079 0.03654 11 R11 -0.00361 0.00088 -0.00057 0.03697 12 R12 -0.00364 0.00034 -0.00182 0.03863 13 R13 0.04486 -0.14470 0.00143 0.05143 14 R14 0.00004 -0.00083 0.00219 0.05652 15 R15 0.00369 -0.00038 0.00026 0.05947 16 R16 0.00372 -0.00010 0.00013 0.06042 17 A1 0.12151 -0.10278 -0.00211 0.06166 18 A2 -0.03007 0.03114 0.00044 0.06300 19 A3 -0.03620 0.05958 -0.00152 0.06478 20 A4 -0.00776 0.01872 0.00071 0.06952 21 A5 0.04206 -0.09375 0.00109 0.08150 22 A6 -0.01946 0.00558 -0.00125 0.08546 23 A7 -0.00445 0.00783 -0.00043 0.10460 24 A8 -0.00449 0.01334 -0.00372 0.12075 25 A9 0.00919 -0.01896 -0.00167 0.12872 26 A10 -0.11838 0.10138 0.00014 0.13283 27 A11 0.03242 -0.03920 -0.00164 0.15290 28 A12 0.03090 -0.04749 0.00036 0.21569 29 A13 0.00445 0.01138 -0.00281 0.29009 30 A14 -0.04228 0.06213 0.00033 0.34933 31 A15 0.01945 -0.00475 0.00017 0.35159 32 A16 -0.11517 0.09482 -0.00001 0.35174 33 A17 -0.06157 0.09923 -0.00008 0.35306 34 A18 0.02297 -0.02088 -0.00001 0.35504 35 A19 0.04194 -0.05927 -0.00010 0.35725 36 A20 0.02459 -0.03281 0.00002 0.35782 37 A21 0.02144 -0.00418 0.00023 0.35825 38 A22 0.00484 -0.00780 0.00041 0.35938 39 A23 0.00735 -0.01008 -0.00023 0.36006 40 A24 -0.01215 0.01763 0.00096 0.39240 41 A25 0.11175 -0.09372 0.01418 0.43535 42 A26 0.05659 -0.07832 -0.00062 0.48326 43 A27 -0.01180 -0.00815 0.000001000.00000 44 A28 -0.03509 0.05688 0.000001000.00000 45 A29 -0.02616 0.03146 0.000001000.00000 46 A30 -0.01962 0.00348 0.000001000.00000 47 D1 0.05815 -0.05364 0.000001000.00000 48 D2 0.05541 -0.05614 0.000001000.00000 49 D3 0.11433 -0.08347 0.000001000.00000 50 D4 0.11158 -0.08597 0.000001000.00000 51 D5 -0.05889 0.10581 0.000001000.00000 52 D6 -0.06164 0.10331 0.000001000.00000 53 D7 0.00085 0.00591 0.000001000.00000 54 D8 0.00181 -0.01472 0.000001000.00000 55 D9 0.01099 0.00034 0.000001000.00000 56 D10 -0.01327 0.00610 0.000001000.00000 57 D11 -0.01231 -0.01453 0.000001000.00000 58 D12 -0.00313 0.00053 0.000001000.00000 59 D13 -0.00259 0.02103 0.000001000.00000 60 D14 -0.00163 0.00040 0.000001000.00000 61 D15 0.00755 0.01546 0.000001000.00000 62 D16 0.05488 -0.04175 0.000001000.00000 63 D17 0.11131 -0.10346 0.000001000.00000 64 D18 -0.06203 0.08288 0.000001000.00000 65 D19 0.05489 -0.03286 0.000001000.00000 66 D20 0.11132 -0.09457 0.000001000.00000 67 D21 -0.06202 0.09177 0.000001000.00000 68 D22 -0.00514 0.00020 0.000001000.00000 69 D23 0.00023 -0.01515 0.000001000.00000 70 D24 0.00972 0.00319 0.000001000.00000 71 D25 -0.01453 0.00169 0.000001000.00000 72 D26 -0.00916 -0.01365 0.000001000.00000 73 D27 0.00032 0.00468 0.000001000.00000 74 D28 -0.00476 0.01452 0.000001000.00000 75 D29 0.00061 -0.00082 0.000001000.00000 76 D30 0.01010 0.01751 0.000001000.00000 77 D31 -0.06113 0.05490 0.000001000.00000 78 D32 -0.05867 0.05187 0.000001000.00000 79 D33 0.05819 -0.09138 0.000001000.00000 80 D34 0.06065 -0.09441 0.000001000.00000 81 D35 -0.10705 0.08316 0.000001000.00000 82 D36 -0.10458 0.08013 0.000001000.00000 83 D37 -0.06036 0.04677 0.000001000.00000 84 D38 0.05369 -0.07591 0.000001000.00000 85 D39 -0.11742 0.11303 0.000001000.00000 86 D40 -0.05866 0.04389 0.000001000.00000 87 D41 0.05539 -0.07880 0.000001000.00000 88 D42 -0.11572 0.11015 0.000001000.00000 RFO step: Lambda0=2.936571122D-05 Lambda=-3.86984124D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04623987 RMS(Int)= 0.00137774 Iteration 2 RMS(Cart)= 0.00145797 RMS(Int)= 0.00035136 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00035136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60120 0.00735 0.00000 0.01397 0.01389 2.61510 R2 3.99810 0.00050 0.00000 0.04156 0.04113 4.03922 R3 2.03060 0.00031 0.00000 -0.00033 -0.00033 2.03027 R4 2.02883 0.00039 0.00000 0.00099 0.00099 2.02982 R5 2.62940 -0.00896 0.00000 -0.02029 -0.02027 2.60913 R6 2.03633 -0.00010 0.00000 -0.00156 -0.00156 2.03477 R7 4.03344 0.00042 0.00000 0.00231 0.00275 4.03619 R8 2.03146 -0.00038 0.00000 -0.00168 -0.00168 2.02978 R9 2.03040 -0.00050 0.00000 -0.00048 -0.00048 2.02992 R10 2.59830 0.00751 0.00000 0.01428 0.01446 2.61277 R11 2.03020 0.00051 0.00000 -0.00019 -0.00019 2.03001 R12 2.02840 0.00036 0.00000 0.00078 0.00078 2.02918 R13 2.62343 -0.00361 0.00000 -0.01303 -0.01317 2.61026 R14 2.03104 0.00031 0.00000 0.00242 0.00242 2.03346 R15 2.03184 -0.00023 0.00000 -0.00133 -0.00133 2.03051 R16 2.02822 -0.00009 0.00000 0.00080 0.00080 2.02902 A1 1.82299 -0.00156 0.00000 -0.01448 -0.01571 1.80728 A2 2.04665 0.00053 0.00000 0.02462 0.02475 2.07141 A3 2.10878 0.00013 0.00000 -0.01869 -0.01861 2.09017 A4 1.78266 0.00012 0.00000 -0.01009 -0.00910 1.77356 A5 1.58253 0.00100 0.00000 0.00811 0.00801 1.59053 A6 1.99753 -0.00041 0.00000 0.00184 0.00178 1.99931 A7 2.17302 0.00034 0.00000 -0.03285 -0.03350 2.13952 A8 2.03117 -0.00069 0.00000 0.00890 0.00937 2.04054 A9 2.01599 0.00028 0.00000 0.02538 0.02553 2.04152 A10 1.78521 0.00270 0.00000 0.02030 0.01965 1.80487 A11 2.05001 0.00002 0.00000 0.02973 0.03007 2.08009 A12 2.10727 -0.00022 0.00000 -0.02497 -0.02494 2.08234 A13 1.78627 -0.00138 0.00000 -0.02439 -0.02462 1.76165 A14 1.60365 -0.00136 0.00000 -0.00416 -0.00360 1.60004 A15 2.00371 0.00014 0.00000 -0.00282 -0.00300 2.00071 A16 1.82503 -0.00246 0.00000 -0.01613 -0.01660 1.80844 A17 1.60106 -0.00049 0.00000 -0.01138 -0.01083 1.59023 A18 1.78641 -0.00039 0.00000 -0.01887 -0.01917 1.76724 A19 2.02567 0.00150 0.00000 0.04141 0.04129 2.06696 A20 2.11018 0.00108 0.00000 -0.01354 -0.01426 2.09592 A21 1.99922 -0.00068 0.00000 0.00057 0.00009 1.99931 A22 2.06641 0.00120 0.00000 0.04263 0.04240 2.10880 A23 2.08516 -0.00109 0.00000 -0.02761 -0.02760 2.05756 A24 2.07179 -0.00021 0.00000 -0.01475 -0.01452 2.05726 A25 1.79571 0.00142 0.00000 0.00902 0.00781 1.80352 A26 1.61993 -0.00122 0.00000 -0.01996 -0.01994 1.59999 A27 1.74786 0.00034 0.00000 0.00838 0.00922 1.75709 A28 2.02473 0.00087 0.00000 0.03624 0.03635 2.06108 A29 2.13095 -0.00095 0.00000 -0.02856 -0.02832 2.10263 A30 2.00718 -0.00024 0.00000 -0.00588 -0.00590 2.00128 D1 1.02238 0.00103 0.00000 0.06207 0.06141 1.08379 D2 -1.72733 0.00119 0.00000 0.05144 0.05100 -1.67633 D3 2.97984 0.00040 0.00000 0.05213 0.05157 3.03141 D4 0.23013 0.00056 0.00000 0.04151 0.04116 0.27129 D5 -0.71707 0.00077 0.00000 0.06836 0.06820 -0.64888 D6 2.81640 0.00093 0.00000 0.05773 0.05779 2.87419 D7 0.15261 -0.00097 0.00000 -0.08507 -0.08508 0.06753 D8 -1.89802 -0.00178 0.00000 -0.11869 -0.11855 -2.01657 D9 2.36023 -0.00131 0.00000 -0.10940 -0.10928 2.25095 D10 -1.98780 -0.00095 0.00000 -0.10195 -0.10211 -2.08992 D11 2.24475 -0.00176 0.00000 -0.13557 -0.13558 2.10917 D12 0.21981 -0.00130 0.00000 -0.12628 -0.12631 0.09350 D13 2.28461 -0.00079 0.00000 -0.10466 -0.10481 2.17980 D14 0.23398 -0.00160 0.00000 -0.13828 -0.13828 0.09570 D15 -1.79096 -0.00114 0.00000 -0.12899 -0.12901 -1.91997 D16 -1.08581 0.00011 0.00000 -0.04033 -0.04030 -1.12611 D17 -3.02461 0.00003 0.00000 -0.03677 -0.03683 -3.06144 D18 0.65440 0.00013 0.00000 -0.04041 -0.04057 0.61383 D19 1.66694 -0.00025 0.00000 -0.03294 -0.03313 1.63381 D20 -0.27186 -0.00032 0.00000 -0.02939 -0.02966 -0.30152 D21 -2.87604 -0.00022 0.00000 -0.03303 -0.03340 -2.90944 D22 -0.00290 0.00055 0.00000 0.02451 0.02451 0.02161 D23 2.04816 0.00156 0.00000 0.06162 0.06164 2.10981 D24 -2.21739 0.00067 0.00000 0.05666 0.05667 -2.16073 D25 2.12735 0.00109 0.00000 0.05552 0.05530 2.18265 D26 -2.10477 0.00210 0.00000 0.09263 0.09243 -2.01234 D27 -0.08714 0.00121 0.00000 0.08767 0.08746 0.00031 D28 -2.13292 0.00069 0.00000 0.04804 0.04804 -2.08488 D29 -0.08186 0.00169 0.00000 0.08515 0.08517 0.00332 D30 1.93577 0.00081 0.00000 0.08019 0.08020 2.01597 D31 1.15003 -0.00048 0.00000 -0.02507 -0.02531 1.12472 D32 -1.62245 -0.00015 0.00000 -0.02288 -0.02288 -1.64533 D33 -0.58338 0.00090 0.00000 -0.01736 -0.01717 -0.60055 D34 2.92732 0.00124 0.00000 -0.01516 -0.01473 2.91259 D35 -3.13641 -0.00229 0.00000 -0.06948 -0.06962 3.07715 D36 0.37429 -0.00196 0.00000 -0.06729 -0.06719 0.30710 D37 -1.22011 0.00165 0.00000 0.05303 0.05355 -1.16655 D38 0.51918 0.00127 0.00000 0.04619 0.04628 0.56546 D39 3.12747 0.00060 0.00000 0.04933 0.04977 -3.10595 D40 1.55525 0.00113 0.00000 0.04797 0.04831 1.60356 D41 -2.98866 0.00075 0.00000 0.04113 0.04104 -2.94762 D42 -0.38037 0.00007 0.00000 0.04427 0.04453 -0.33584 Item Value Threshold Converged? Maximum Force 0.008956 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.159326 0.001800 NO RMS Displacement 0.046209 0.001200 NO Predicted change in Energy=-2.375202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902833 -0.490137 2.582334 2 6 0 -0.005271 -1.424575 2.096283 3 6 0 0.053638 -1.775249 0.762168 4 6 0 -1.842614 -2.691607 0.406617 5 6 0 -2.486019 -2.592080 1.626351 6 6 0 -2.809145 -1.358655 2.157588 7 1 0 -0.965633 -0.339127 3.644185 8 1 0 0.396212 -2.129192 2.804613 9 1 0 -2.419304 -3.428264 2.300336 10 1 0 -3.055049 -0.563679 1.477812 11 1 0 -3.279400 -1.286657 3.120152 12 1 0 -1.142318 0.375671 1.993451 13 1 0 0.719862 -2.560155 0.455925 14 1 0 -0.131782 -1.027779 0.013310 15 1 0 -2.073034 -1.968468 -0.353619 16 1 0 -1.544037 -3.652758 0.032344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383849 0.000000 3 C 2.424738 1.380690 0.000000 4 C 3.234718 2.799316 2.135860 0.000000 5 C 2.799741 2.781729 2.804262 1.382616 0.000000 6 C 2.137466 2.805319 3.211896 2.403506 1.381289 7 H 1.074372 2.120493 3.377481 4.096962 3.385118 8 H 2.103194 1.076756 2.101003 3.328518 3.147987 9 H 3.318403 3.143877 3.348711 2.112205 1.076063 10 H 2.420209 3.228746 3.412328 2.673113 2.111935 11 H 2.563545 3.433257 4.111928 3.376613 2.136592 12 H 1.074132 2.131745 2.751876 3.523726 3.278390 13 H 3.382267 2.122765 1.074112 2.566319 3.413003 14 H 2.735592 2.124201 1.074188 2.418669 3.254439 15 H 3.489220 3.251690 2.409367 1.074235 2.116537 16 H 4.112878 3.404768 2.571041 1.073797 2.133829 6 7 8 9 10 6 C 0.000000 7 H 2.578361 0.000000 8 H 3.359565 2.400798 0.000000 9 H 2.110837 3.669040 3.141498 0.000000 10 H 1.074501 3.018154 4.015275 3.047387 0.000000 11 H 1.073710 2.554592 3.784118 2.449152 1.808401 12 H 2.411046 1.807506 3.049491 4.024275 2.192442 13 H 4.097945 4.235429 2.409733 3.742971 4.390914 14 H 3.446112 3.788509 3.046845 4.028099 3.302370 15 H 2.686986 4.456851 4.012161 3.048669 2.508371 16 H 3.373436 4.935595 3.710970 2.441368 3.730274 11 12 13 14 15 11 H 0.000000 12 H 2.932561 0.000000 13 H 4.971318 3.801417 0.000000 14 H 4.430236 2.629033 1.808143 0.000000 15 H 3.739956 3.445280 2.967444 2.188149 0.000000 16 H 4.259634 4.498395 2.549205 2.980830 1.807107 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096467 1.193008 -0.156002 2 6 0 1.393538 -0.038541 0.400839 3 6 0 1.035483 -1.230621 -0.196695 4 6 0 -1.099491 -1.182105 -0.158838 5 6 0 -1.387037 0.038058 0.424383 6 6 0 -1.040368 1.220319 -0.200149 7 1 0 1.312540 2.080385 0.409815 8 1 0 1.583934 -0.061220 1.460386 9 1 0 -1.555077 0.060905 1.486998 10 1 0 -1.049218 1.246634 -1.274291 11 1 0 -1.237006 2.163980 0.272812 12 1 0 1.141323 1.321113 -1.221524 13 1 0 1.227495 -2.153210 0.318744 14 1 0 1.046199 -1.305784 -1.268197 15 1 0 -1.141120 -1.259652 -1.229462 16 1 0 -1.320626 -2.093868 0.363491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5320660 3.7629197 2.3806568 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8339376080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602544779 A.U. after 12 cycles Convg = 0.9251D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001184951 -0.000817101 -0.000300904 2 6 -0.000998210 0.000295690 0.001610158 3 6 0.000827442 0.000286427 -0.000310419 4 6 -0.000127490 0.000299026 0.000243017 5 6 0.000209685 0.000543055 -0.000977255 6 6 0.000272671 0.000169576 -0.000034617 7 1 -0.000165093 0.000892550 -0.000182119 8 1 -0.000485032 -0.000321044 -0.000056117 9 1 -0.000458779 -0.000117387 -0.000150111 10 1 -0.000581159 0.000248565 0.000498998 11 1 0.000508938 -0.000780070 0.000300296 12 1 0.000134420 -0.000663949 -0.000886285 13 1 0.000108952 0.000243106 -0.000401021 14 1 -0.000405855 0.000229561 0.000251195 15 1 -0.000082751 -0.000231872 -0.000221641 16 1 0.000057309 -0.000276132 0.000616825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610158 RMS 0.000533127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001435243 RMS 0.000277319 Search for a saddle point. Step number 28 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 8 9 10 11 12 13 14 15 18 19 20 21 22 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09212 0.00284 0.00829 0.01351 0.01529 Eigenvalues --- 0.01706 0.02458 0.02907 0.03168 0.03654 Eigenvalues --- 0.03707 0.03874 0.05169 0.05672 0.05950 Eigenvalues --- 0.06047 0.06191 0.06307 0.06500 0.06920 Eigenvalues --- 0.08157 0.08593 0.10466 0.12208 0.12851 Eigenvalues --- 0.13299 0.15345 0.21653 0.29100 0.34934 Eigenvalues --- 0.35160 0.35175 0.35307 0.35507 0.35727 Eigenvalues --- 0.35783 0.35825 0.35940 0.36010 0.39261 Eigenvalues --- 0.43658 0.483571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R10 1 0.57505 -0.56947 0.16415 -0.15986 0.15678 R13 D39 D42 D17 D5 1 -0.14720 0.11230 0.10898 -0.10532 0.10490 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05010 -0.15986 0.00001 -0.09212 2 R2 -0.61689 0.57505 -0.00075 0.00284 3 R3 0.00310 0.00003 0.00184 0.00829 4 R4 0.00414 -0.00088 0.00000 0.01351 5 R5 -0.04987 0.16415 0.00011 0.01529 6 R6 -0.00003 0.00114 -0.00001 0.01706 7 R7 0.61490 -0.56947 -0.00002 0.02458 8 R8 -0.00372 -0.00004 0.00006 0.02907 9 R9 -0.00369 0.00069 -0.00005 0.03168 10 R10 -0.04842 0.15678 -0.00002 0.03654 11 R11 -0.00369 0.00093 0.00001 0.03707 12 R12 -0.00372 0.00039 -0.00005 0.03874 13 R13 0.04769 -0.14720 -0.00015 0.05169 14 R14 -0.00003 -0.00081 -0.00017 0.05672 15 R15 0.00361 -0.00039 0.00001 0.05950 16 R16 0.00364 -0.00016 0.00001 0.06047 17 A1 0.11840 -0.09952 0.00013 0.06191 18 A2 -0.02744 0.02802 -0.00012 0.06307 19 A3 -0.03558 0.05921 0.00019 0.06500 20 A4 -0.00958 0.02084 -0.00004 0.06920 21 A5 0.04597 -0.09816 -0.00005 0.08157 22 A6 -0.01925 0.00504 0.00013 0.08593 23 A7 -0.00341 0.00642 0.00009 0.10466 24 A8 -0.00614 0.01440 0.00014 0.12208 25 A9 0.00937 -0.01856 0.00017 0.12851 26 A10 -0.11726 0.10098 0.00001 0.13299 27 A11 0.02960 -0.03621 0.00008 0.15345 28 A12 0.03334 -0.05030 0.00004 0.21653 29 A13 0.00786 0.00695 0.00077 0.29100 30 A14 -0.04683 0.06765 -0.00003 0.34934 31 A15 0.01898 -0.00405 -0.00006 0.35160 32 A16 -0.11577 0.09598 -0.00006 0.35175 33 A17 -0.05575 0.09418 -0.00006 0.35307 34 A18 0.02022 -0.01933 0.00000 0.35507 35 A19 0.03723 -0.05447 0.00003 0.35727 36 A20 0.02352 -0.03242 -0.00001 0.35783 37 A21 0.01882 -0.00057 -0.00006 0.35825 38 A22 0.00326 -0.00669 -0.00011 0.35940 39 A23 0.00704 -0.01044 0.00014 0.36010 40 A24 -0.01043 0.01672 -0.00044 0.39261 41 A25 0.11550 -0.09658 -0.00105 0.43658 42 A26 0.05095 -0.07195 -0.00082 0.48357 43 A27 -0.01062 -0.01046 0.000001000.00000 44 A28 -0.03410 0.05495 0.000001000.00000 45 A29 -0.02758 0.03352 0.000001000.00000 46 A30 -0.01905 0.00275 0.000001000.00000 47 D1 0.05802 -0.05451 0.000001000.00000 48 D2 0.05653 -0.05728 0.000001000.00000 49 D3 0.11409 -0.08348 0.000001000.00000 50 D4 0.11260 -0.08625 0.000001000.00000 51 D5 -0.05840 0.10490 0.000001000.00000 52 D6 -0.05989 0.10213 0.000001000.00000 53 D7 0.00135 0.00389 0.000001000.00000 54 D8 0.00286 -0.01643 0.000001000.00000 55 D9 0.01234 -0.00194 0.000001000.00000 56 D10 -0.01240 0.00453 0.000001000.00000 57 D11 -0.01090 -0.01579 0.000001000.00000 58 D12 -0.00142 -0.00131 0.000001000.00000 59 D13 -0.00236 0.02011 0.000001000.00000 60 D14 -0.00086 -0.00020 0.000001000.00000 61 D15 0.00862 0.01428 0.000001000.00000 62 D16 0.05789 -0.04413 0.000001000.00000 63 D17 0.11507 -0.10532 0.000001000.00000 64 D18 -0.05839 0.08138 0.000001000.00000 65 D19 0.05622 -0.03463 0.000001000.00000 66 D20 0.11339 -0.09582 0.000001000.00000 67 D21 -0.06006 0.09088 0.000001000.00000 68 D22 -0.00199 -0.00386 0.000001000.00000 69 D23 0.00207 -0.01791 0.000001000.00000 70 D24 0.01093 0.00087 0.000001000.00000 71 D25 -0.01216 -0.00119 0.000001000.00000 72 D26 -0.00809 -0.01525 0.000001000.00000 73 D27 0.00077 0.00354 0.000001000.00000 74 D28 -0.00238 0.01094 0.000001000.00000 75 D29 0.00168 -0.00311 0.000001000.00000 76 D30 0.01055 0.01567 0.000001000.00000 77 D31 -0.06021 0.05343 0.000001000.00000 78 D32 -0.05761 0.05116 0.000001000.00000 79 D33 0.06132 -0.09632 0.000001000.00000 80 D34 0.06392 -0.09860 0.000001000.00000 81 D35 -0.10672 0.08239 0.000001000.00000 82 D36 -0.10413 0.08012 0.000001000.00000 83 D37 -0.05878 0.04552 0.000001000.00000 84 D38 0.05709 -0.07734 0.000001000.00000 85 D39 -0.11559 0.11230 0.000001000.00000 86 D40 -0.05777 0.04220 0.000001000.00000 87 D41 0.05810 -0.08066 0.000001000.00000 88 D42 -0.11458 0.10898 0.000001000.00000 RFO step: Lambda0=2.070506475D-09 Lambda=-5.55286247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03241746 RMS(Int)= 0.00063459 Iteration 2 RMS(Cart)= 0.00072155 RMS(Int)= 0.00014849 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61510 -0.00144 0.00000 -0.00969 -0.00975 2.60534 R2 4.03922 -0.00007 0.00000 0.00169 0.00161 4.04083 R3 2.03027 -0.00004 0.00000 -0.00107 -0.00107 2.02919 R4 2.02982 -0.00008 0.00000 -0.00012 -0.00012 2.02970 R5 2.60913 0.00035 0.00000 0.00360 0.00358 2.61271 R6 2.03477 -0.00001 0.00000 -0.00075 -0.00075 2.03403 R7 4.03619 0.00026 0.00000 0.00953 0.00961 4.04580 R8 2.02978 0.00000 0.00000 -0.00044 -0.00044 2.02934 R9 2.02992 0.00005 0.00000 0.00030 0.00030 2.03022 R10 2.61277 -0.00058 0.00000 -0.00225 -0.00220 2.61057 R11 2.03001 0.00002 0.00000 0.00024 0.00024 2.03025 R12 2.02918 0.00005 0.00000 0.00057 0.00057 2.02975 R13 2.61026 -0.00029 0.00000 -0.00066 -0.00063 2.60962 R14 2.03346 -0.00003 0.00000 0.00061 0.00061 2.03407 R15 2.03051 0.00000 0.00000 -0.00041 -0.00041 2.03011 R16 2.02902 -0.00001 0.00000 0.00037 0.00037 2.02938 A1 1.80728 0.00019 0.00000 -0.00120 -0.00196 1.80532 A2 2.07141 0.00010 0.00000 0.01881 0.01894 2.09034 A3 2.09017 -0.00019 0.00000 -0.01710 -0.01705 2.07312 A4 1.77356 -0.00015 0.00000 -0.01108 -0.01077 1.76280 A5 1.59053 -0.00005 0.00000 0.00197 0.00220 1.59273 A6 1.99931 0.00008 0.00000 0.00264 0.00258 2.00190 A7 2.13952 -0.00025 0.00000 -0.01727 -0.01755 2.12197 A8 2.04054 0.00013 0.00000 0.01166 0.01175 2.05229 A9 2.04152 0.00014 0.00000 0.00806 0.00821 2.04973 A10 1.80487 -0.00016 0.00000 -0.00340 -0.00368 1.80119 A11 2.08009 0.00015 0.00000 0.00876 0.00879 2.08888 A12 2.08234 -0.00010 0.00000 -0.00872 -0.00870 2.07364 A13 1.76165 0.00002 0.00000 0.00254 0.00276 1.76441 A14 1.60004 0.00005 0.00000 -0.00296 -0.00303 1.59701 A15 2.00071 0.00000 0.00000 0.00152 0.00151 2.00222 A16 1.80844 0.00002 0.00000 -0.00310 -0.00327 1.80517 A17 1.59023 0.00005 0.00000 0.00621 0.00616 1.59639 A18 1.76724 0.00007 0.00000 0.00162 0.00173 1.76897 A19 2.06696 0.00004 0.00000 0.00636 0.00636 2.07332 A20 2.09592 -0.00022 0.00000 -0.01117 -0.01114 2.08478 A21 1.99931 0.00012 0.00000 0.00334 0.00332 2.00263 A22 2.10880 -0.00001 0.00000 0.01481 0.01461 2.12342 A23 2.05756 0.00000 0.00000 -0.00806 -0.00795 2.04961 A24 2.05726 0.00000 0.00000 -0.00707 -0.00701 2.05025 A25 1.80352 -0.00005 0.00000 0.00087 0.00024 1.80375 A26 1.59999 0.00014 0.00000 0.00017 0.00037 1.60036 A27 1.75709 -0.00002 0.00000 0.00539 0.00562 1.76270 A28 2.06108 -0.00001 0.00000 0.01129 0.01133 2.07241 A29 2.10263 -0.00006 0.00000 -0.01514 -0.01502 2.08761 A30 2.00128 0.00005 0.00000 0.00138 0.00133 2.00261 D1 1.08379 0.00033 0.00000 0.04995 0.04988 1.13367 D2 -1.67633 0.00023 0.00000 0.04055 0.04061 -1.63572 D3 3.03141 0.00033 0.00000 0.04438 0.04419 3.07560 D4 0.27129 0.00023 0.00000 0.03499 0.03492 0.30621 D5 -0.64888 0.00034 0.00000 0.05409 0.05413 -0.59475 D6 2.87419 0.00024 0.00000 0.04470 0.04486 2.91905 D7 0.06753 -0.00035 0.00000 -0.06631 -0.06632 0.00121 D8 -2.01657 -0.00037 0.00000 -0.07826 -0.07826 -2.09483 D9 2.25095 -0.00045 0.00000 -0.08037 -0.08041 2.17054 D10 -2.08992 -0.00048 0.00000 -0.08190 -0.08187 -2.17179 D11 2.10917 -0.00050 0.00000 -0.09385 -0.09382 2.01535 D12 0.09350 -0.00057 0.00000 -0.09596 -0.09596 -0.00246 D13 2.17980 -0.00053 0.00000 -0.08376 -0.08376 2.09604 D14 0.09570 -0.00055 0.00000 -0.09571 -0.09571 0.00000 D15 -1.91997 -0.00063 0.00000 -0.09781 -0.09785 -2.01782 D16 -1.12611 -0.00022 0.00000 -0.00975 -0.00949 -1.13560 D17 -3.06144 -0.00019 0.00000 -0.01466 -0.01449 -3.07593 D18 0.61383 -0.00029 0.00000 -0.01831 -0.01821 0.59562 D19 1.63381 -0.00012 0.00000 0.00037 0.00050 1.63431 D20 -0.30152 -0.00010 0.00000 -0.00453 -0.00451 -0.30602 D21 -2.90944 -0.00019 0.00000 -0.00818 -0.00822 -2.91766 D22 0.02161 0.00003 0.00000 -0.01663 -0.01661 0.00500 D23 2.10981 0.00009 0.00000 -0.00871 -0.00873 2.10107 D24 -2.16073 0.00023 0.00000 -0.00367 -0.00368 -2.16441 D25 2.18265 0.00014 0.00000 -0.00727 -0.00723 2.17542 D26 -2.01234 0.00019 0.00000 0.00065 0.00065 -2.01169 D27 0.00031 0.00034 0.00000 0.00569 0.00570 0.00601 D28 -2.08488 0.00015 0.00000 -0.00607 -0.00603 -2.09091 D29 0.00332 0.00021 0.00000 0.00185 0.00184 0.00516 D30 2.01597 0.00035 0.00000 0.00689 0.00689 2.02286 D31 1.12472 -0.00011 0.00000 0.00304 0.00282 1.12753 D32 -1.64533 -0.00010 0.00000 0.00564 0.00552 -1.63982 D33 -0.60055 -0.00019 0.00000 -0.00459 -0.00466 -0.60521 D34 2.91259 -0.00019 0.00000 -0.00199 -0.00196 2.91063 D35 3.07715 -0.00011 0.00000 -0.00267 -0.00277 3.07438 D36 0.30710 -0.00011 0.00000 -0.00007 -0.00007 0.30703 D37 -1.16655 0.00010 0.00000 0.03568 0.03572 -1.13083 D38 0.56546 0.00024 0.00000 0.04007 0.04003 0.60549 D39 -3.10595 0.00019 0.00000 0.03557 0.03571 -3.07024 D40 1.60356 0.00009 0.00000 0.03287 0.03283 1.63638 D41 -2.94762 0.00023 0.00000 0.03727 0.03713 -2.91048 D42 -0.33584 0.00018 0.00000 0.03277 0.03281 -0.30303 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.133120 0.001800 NO RMS Displacement 0.032444 0.001200 NO Predicted change in Energy=-3.029061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899852 -0.482744 2.560413 2 6 0 -0.009497 -1.434658 2.111072 3 6 0 0.064848 -1.783195 0.775205 4 6 0 -1.843766 -2.675919 0.395890 5 6 0 -2.487428 -2.587179 1.615003 6 6 0 -2.808492 -1.367829 2.178152 7 1 0 -0.975827 -0.277937 3.611762 8 1 0 0.370888 -2.140008 2.829640 9 1 0 -2.422138 -3.436332 2.273241 10 1 0 -3.089980 -0.557973 1.530858 11 1 0 -3.249237 -1.334948 3.156891 12 1 0 -1.131968 0.350000 1.923007 13 1 0 0.726350 -2.571073 0.467182 14 1 0 -0.109649 -1.026946 0.032330 15 1 0 -2.065591 -1.946120 -0.360709 16 1 0 -1.555390 -3.639853 0.019914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378688 0.000000 3 C 2.410142 1.382587 0.000000 4 C 3.222755 2.801272 2.140944 0.000000 5 C 2.800507 2.777504 2.804596 1.381453 0.000000 6 C 2.138318 2.800596 3.224418 2.412105 1.380954 7 H 1.073803 2.126939 3.375628 4.104323 3.406550 8 H 2.105656 1.076360 2.107529 3.333921 3.137718 9 H 3.335191 3.139082 3.340969 2.106464 1.076384 10 H 2.421219 3.254935 3.467725 2.706824 2.118449 11 H 2.569367 3.405818 4.105669 3.375897 2.127406 12 H 1.074071 2.116676 2.701914 3.463369 3.249486 13 H 3.374502 2.129620 1.073878 2.573241 3.412640 14 H 2.704030 2.120713 1.074348 2.420423 3.254690 15 H 3.468915 3.255582 2.419837 1.074362 2.119514 16 H 4.105021 3.409635 2.577366 1.074099 2.126294 6 7 8 9 10 6 C 0.000000 7 H 2.569389 0.000000 8 H 3.336039 2.427482 0.000000 9 H 2.106423 3.722756 3.129062 0.000000 10 H 1.074287 2.979634 4.020855 3.046654 0.000000 11 H 1.073903 2.548053 3.722972 2.425025 1.809154 12 H 2.413870 1.808474 3.046424 4.015409 2.193628 13 H 4.107349 4.247854 2.427627 3.731420 4.443911 14 H 3.464751 3.758139 3.048731 4.021744 3.368663 15 H 2.707792 4.444203 4.018998 3.047220 2.560147 16 H 3.374959 4.953761 3.722182 2.422841 3.759774 11 12 13 14 15 11 H 0.000000 12 H 2.973945 0.000000 13 H 4.956595 3.755721 0.000000 14 H 4.440130 2.552601 1.808955 0.000000 15 H 3.761391 3.370338 2.978406 2.196604 0.000000 16 H 4.245272 4.440718 2.559038 2.986235 1.809395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065331 1.208075 -0.177015 2 6 0 1.388081 0.005806 0.415574 3 6 0 1.075722 -1.202043 -0.180311 4 6 0 -1.065204 -1.209975 -0.176364 5 6 0 -1.389407 -0.003644 0.413610 6 6 0 -1.072975 1.202114 -0.180571 7 1 0 1.266816 2.127907 0.339090 8 1 0 1.562347 0.004508 1.477732 9 1 0 -1.566705 -0.002613 1.475291 10 1 0 -1.103148 1.273643 -1.252049 11 1 0 -1.281223 2.119634 0.337173 12 1 0 1.090468 1.279754 -1.248397 13 1 0 1.286693 -2.119899 0.335680 14 1 0 1.102169 -1.272819 -1.251999 15 1 0 -1.094388 -1.286485 -1.247601 16 1 0 -1.272319 -2.125621 0.345541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394481 3.7604573 2.3826547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9082148283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602784844 A.U. after 12 cycles Convg = 0.7339D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001366962 0.001720785 0.000706629 2 6 0.001746778 -0.001553180 -0.001758710 3 6 -0.000548778 -0.000241906 0.000852204 4 6 -0.000224112 -0.000258026 -0.000280069 5 6 0.000097719 -0.000188628 0.000201194 6 6 -0.000657858 -0.000300800 0.000056516 7 1 -0.000003217 -0.000053174 0.000085840 8 1 0.000079471 0.000094767 0.000019773 9 1 0.000046835 0.000020152 0.000039773 10 1 0.000294872 0.000291614 0.000211867 11 1 -0.000108007 0.000089798 -0.000017598 12 1 0.000053365 0.000275088 0.000070731 13 1 -0.000029041 -0.000047719 0.000015648 14 1 0.000059851 -0.000065191 0.000032028 15 1 0.000237932 -0.000036103 -0.000043943 16 1 0.000321152 0.000252524 -0.000191883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758710 RMS 0.000584615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002360002 RMS 0.000308646 Search for a saddle point. Step number 29 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 8 9 10 11 12 13 15 17 18 19 20 21 22 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09219 0.00252 0.00849 0.01297 0.01446 Eigenvalues --- 0.01684 0.02523 0.03058 0.03221 0.03679 Eigenvalues --- 0.03697 0.03888 0.05281 0.05796 0.05947 Eigenvalues --- 0.06059 0.06183 0.06311 0.06683 0.07019 Eigenvalues --- 0.08165 0.08500 0.10455 0.12245 0.12975 Eigenvalues --- 0.13327 0.15380 0.21754 0.30684 0.34935 Eigenvalues --- 0.35163 0.35183 0.35311 0.35507 0.35730 Eigenvalues --- 0.35783 0.35829 0.35965 0.36024 0.39541 Eigenvalues --- 0.44597 0.486821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R10 1 0.57327 -0.57007 0.16363 -0.16016 0.15802 R13 D39 D42 D17 D5 1 -0.14825 0.11155 0.10821 -0.10676 0.10264 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04933 -0.16016 -0.00007 -0.09219 2 R2 -0.61617 0.57327 -0.00002 0.00252 3 R3 0.00312 0.00007 0.00015 0.00849 4 R4 0.00417 -0.00091 0.00000 0.01297 5 R5 -0.04907 0.16363 0.00002 0.01446 6 R6 -0.00002 0.00115 -0.00005 0.01684 7 R7 0.61525 -0.57007 -0.00008 0.02523 8 R8 -0.00370 -0.00003 -0.00016 0.03058 9 R9 -0.00367 0.00077 -0.00019 0.03221 10 R10 -0.04915 0.15802 -0.00009 0.03679 11 R11 -0.00367 0.00093 -0.00006 0.03697 12 R12 -0.00370 0.00047 -0.00002 0.03888 13 R13 0.04872 -0.14825 0.00020 0.05281 14 R14 -0.00002 -0.00084 0.00033 0.05796 15 R15 0.00363 -0.00039 -0.00004 0.05947 16 R16 0.00366 -0.00012 -0.00001 0.06059 17 A1 0.11729 -0.09812 -0.00025 0.06183 18 A2 -0.02673 0.02638 0.00016 0.06311 19 A3 -0.03481 0.05896 -0.00048 0.06683 20 A4 -0.01097 0.02340 0.00032 0.07019 21 A5 0.04855 -0.10137 0.00012 0.08165 22 A6 -0.01894 0.00421 -0.00024 0.08500 23 A7 -0.00060 0.00378 -0.00003 0.10455 24 A8 -0.00803 0.01567 -0.00021 0.12245 25 A9 0.00859 -0.01722 -0.00039 0.12975 26 A10 -0.11640 0.10042 -0.00005 0.13327 27 A11 0.02814 -0.03455 -0.00013 0.15380 28 A12 0.03393 -0.05126 0.00000 0.21754 29 A13 0.00942 0.00634 -0.00150 0.30684 30 A14 -0.04910 0.06976 0.00004 0.34935 31 A15 0.01909 -0.00457 0.00009 0.35163 32 A16 -0.11703 0.09782 -0.00013 0.35183 33 A17 -0.05403 0.09217 0.00010 0.35311 34 A18 0.01920 -0.01852 0.00000 0.35507 35 A19 0.03646 -0.05338 -0.00011 0.35730 36 A20 0.02497 -0.03437 0.00002 0.35783 37 A21 0.01889 -0.00078 0.00010 0.35829 38 A22 0.00055 -0.00439 0.00020 0.35965 39 A23 0.00812 -0.01155 -0.00027 0.36024 40 A24 -0.00875 0.01559 0.00070 0.39541 41 A25 0.11643 -0.09665 0.00168 0.44597 42 A26 0.04942 -0.07137 0.00131 0.48682 43 A27 -0.00965 -0.01122 0.000001000.00000 44 A28 -0.03471 0.05558 0.000001000.00000 45 A29 -0.02793 0.03408 0.000001000.00000 46 A30 -0.01925 0.00273 0.000001000.00000 47 D1 0.05878 -0.05664 0.000001000.00000 48 D2 0.05714 -0.05983 0.000001000.00000 49 D3 0.11518 -0.08415 0.000001000.00000 50 D4 0.11355 -0.08735 0.000001000.00000 51 D5 -0.05711 0.10264 0.000001000.00000 52 D6 -0.05874 0.09944 0.000001000.00000 53 D7 0.00044 0.00451 0.000001000.00000 54 D8 0.00222 -0.01602 0.000001000.00000 55 D9 0.01184 -0.00102 0.000001000.00000 56 D10 -0.01236 0.00475 0.000001000.00000 57 D11 -0.01058 -0.01578 0.000001000.00000 58 D12 -0.00095 -0.00078 0.000001000.00000 59 D13 -0.00262 0.02059 0.000001000.00000 60 D14 -0.00084 0.00006 0.000001000.00000 61 D15 0.00878 0.01506 0.000001000.00000 62 D16 0.05912 -0.04468 0.000001000.00000 63 D17 0.11584 -0.10676 0.000001000.00000 64 D18 -0.05736 0.08115 0.000001000.00000 65 D19 0.05738 -0.03481 0.000001000.00000 66 D20 0.11410 -0.09689 0.000001000.00000 67 D21 -0.05910 0.09102 0.000001000.00000 68 D22 0.00082 -0.00621 0.000001000.00000 69 D23 0.00343 -0.01858 0.000001000.00000 70 D24 0.01254 -0.00004 0.000001000.00000 71 D25 -0.01055 -0.00166 0.000001000.00000 72 D26 -0.00794 -0.01403 0.000001000.00000 73 D27 0.00117 0.00451 0.000001000.00000 74 D28 -0.00109 0.01047 0.000001000.00000 75 D29 0.00153 -0.00191 0.000001000.00000 76 D30 0.01063 0.01664 0.000001000.00000 77 D31 -0.05925 0.05144 0.000001000.00000 78 D32 -0.05720 0.04924 0.000001000.00000 79 D33 0.06260 -0.09867 0.000001000.00000 80 D34 0.06465 -0.10087 0.000001000.00000 81 D35 -0.10545 0.08050 0.000001000.00000 82 D36 -0.10340 0.07830 0.000001000.00000 83 D37 -0.05908 0.04600 0.000001000.00000 84 D38 0.05744 -0.07789 0.000001000.00000 85 D39 -0.11546 0.11155 0.000001000.00000 86 D40 -0.05769 0.04266 0.000001000.00000 87 D41 0.05884 -0.08122 0.000001000.00000 88 D42 -0.11406 0.10821 0.000001000.00000 RFO step: Lambda0=5.858948010D-08 Lambda=-3.56751699D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291615 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60534 0.00236 0.00000 0.00535 0.00535 2.61069 R2 4.04083 0.00034 0.00000 0.00351 0.00351 4.04434 R3 2.02919 0.00007 0.00000 0.00025 0.00025 2.02944 R4 2.02970 0.00016 0.00000 0.00033 0.00033 2.03003 R5 2.61271 -0.00082 0.00000 -0.00229 -0.00229 2.61042 R6 2.03403 -0.00002 0.00000 0.00002 0.00002 2.03404 R7 4.04580 -0.00029 0.00000 -0.00165 -0.00165 4.04415 R8 2.02934 0.00001 0.00000 0.00010 0.00010 2.02943 R9 2.03022 -0.00008 0.00000 -0.00019 -0.00019 2.03003 R10 2.61057 0.00049 0.00000 0.00001 0.00001 2.61058 R11 2.03025 -0.00004 0.00000 -0.00021 -0.00021 2.03004 R12 2.02975 -0.00007 0.00000 -0.00031 -0.00031 2.02944 R13 2.60962 0.00055 0.00000 0.00089 0.00089 2.61052 R14 2.03407 0.00001 0.00000 -0.00002 -0.00002 2.03405 R15 2.03011 0.00001 0.00000 -0.00007 -0.00007 2.03003 R16 2.02938 0.00003 0.00000 0.00005 0.00005 2.02943 A1 1.80532 -0.00036 0.00000 -0.00103 -0.00104 1.80429 A2 2.09034 0.00000 0.00000 -0.00232 -0.00232 2.08803 A3 2.07312 0.00009 0.00000 0.00133 0.00133 2.07445 A4 1.76280 0.00019 0.00000 0.00137 0.00137 1.76417 A5 1.59273 0.00015 0.00000 0.00236 0.00237 1.59509 A6 2.00190 -0.00007 0.00000 -0.00020 -0.00021 2.00169 A7 2.12197 0.00017 0.00000 0.00185 0.00185 2.12382 A8 2.05229 -0.00012 0.00000 -0.00244 -0.00243 2.04985 A9 2.04973 -0.00007 0.00000 0.00014 0.00015 2.04987 A10 1.80119 0.00030 0.00000 0.00314 0.00314 1.80433 A11 2.08888 -0.00006 0.00000 -0.00070 -0.00070 2.08818 A12 2.07364 -0.00001 0.00000 0.00073 0.00073 2.07437 A13 1.76441 -0.00008 0.00000 -0.00055 -0.00055 1.76386 A14 1.59701 -0.00014 0.00000 -0.00178 -0.00179 1.59523 A15 2.00222 0.00002 0.00000 -0.00052 -0.00053 2.00169 A16 1.80517 -0.00005 0.00000 -0.00074 -0.00075 1.80442 A17 1.59639 -0.00005 0.00000 -0.00137 -0.00137 1.59502 A18 1.76897 -0.00028 0.00000 -0.00473 -0.00472 1.76425 A19 2.07332 0.00007 0.00000 0.00112 0.00111 2.07443 A20 2.08478 0.00024 0.00000 0.00327 0.00326 2.08803 A21 2.00263 -0.00013 0.00000 -0.00100 -0.00101 2.00162 A22 2.12342 0.00024 0.00000 0.00041 0.00041 2.12383 A23 2.04961 -0.00010 0.00000 0.00026 0.00026 2.04987 A24 2.05025 -0.00013 0.00000 -0.00038 -0.00038 2.04987 A25 1.80375 0.00007 0.00000 0.00062 0.00062 1.80437 A26 1.60036 -0.00041 0.00000 -0.00526 -0.00525 1.59511 A27 1.76270 0.00012 0.00000 0.00123 0.00123 1.76394 A28 2.07241 0.00022 0.00000 0.00195 0.00195 2.07436 A29 2.08761 -0.00004 0.00000 0.00057 0.00057 2.08818 A30 2.00261 -0.00007 0.00000 -0.00092 -0.00093 2.00169 D1 1.13367 -0.00013 0.00000 -0.00367 -0.00367 1.13000 D2 -1.63572 -0.00005 0.00000 -0.00233 -0.00233 -1.63805 D3 3.07560 -0.00015 0.00000 -0.00380 -0.00380 3.07181 D4 0.30621 -0.00008 0.00000 -0.00246 -0.00246 0.30376 D5 -0.59475 -0.00013 0.00000 -0.00631 -0.00631 -0.60105 D6 2.91905 -0.00005 0.00000 -0.00497 -0.00496 2.91409 D7 0.00121 -0.00001 0.00000 -0.00052 -0.00052 0.00069 D8 -2.09483 -0.00013 0.00000 -0.00113 -0.00113 -2.09596 D9 2.17054 0.00002 0.00000 0.00087 0.00087 2.17141 D10 -2.17179 0.00006 0.00000 0.00186 0.00187 -2.16992 D11 2.01535 -0.00006 0.00000 0.00126 0.00126 2.01661 D12 -0.00246 0.00009 0.00000 0.00326 0.00326 0.00080 D13 2.09604 0.00007 0.00000 0.00138 0.00138 2.09742 D14 0.00000 -0.00005 0.00000 0.00077 0.00077 0.00076 D15 -2.01782 0.00011 0.00000 0.00277 0.00277 -2.01505 D16 -1.13560 0.00014 0.00000 0.00487 0.00487 -1.13073 D17 -3.07593 0.00006 0.00000 0.00368 0.00369 -3.07224 D18 0.59562 0.00014 0.00000 0.00486 0.00486 0.60048 D19 1.63431 0.00005 0.00000 0.00301 0.00301 1.63732 D20 -0.30602 -0.00003 0.00000 0.00182 0.00182 -0.30420 D21 -2.91766 0.00005 0.00000 0.00300 0.00300 -2.91466 D22 0.00500 0.00001 0.00000 -0.00422 -0.00422 0.00079 D23 2.10107 0.00006 0.00000 -0.00357 -0.00358 2.09749 D24 -2.16441 -0.00012 0.00000 -0.00551 -0.00551 -2.16992 D25 2.17542 0.00003 0.00000 -0.00397 -0.00397 2.17145 D26 -2.01169 0.00008 0.00000 -0.00333 -0.00333 -2.01502 D27 0.00601 -0.00010 0.00000 -0.00526 -0.00526 0.00074 D28 -2.09091 0.00001 0.00000 -0.00499 -0.00498 -2.09590 D29 0.00516 0.00006 0.00000 -0.00434 -0.00435 0.00081 D30 2.02286 -0.00012 0.00000 -0.00628 -0.00628 2.01658 D31 1.12753 0.00009 0.00000 0.00230 0.00230 1.12983 D32 -1.63982 0.00009 0.00000 0.00152 0.00152 -1.63829 D33 -0.60521 0.00015 0.00000 0.00400 0.00400 -0.60121 D34 2.91063 0.00016 0.00000 0.00322 0.00322 2.91385 D35 3.07438 -0.00017 0.00000 -0.00254 -0.00254 3.07184 D36 0.30703 -0.00017 0.00000 -0.00332 -0.00332 0.30371 D37 -1.13083 0.00019 0.00000 0.00032 0.00032 -1.13051 D38 0.60549 -0.00018 0.00000 -0.00490 -0.00491 0.60058 D39 -3.07024 0.00001 0.00000 -0.00192 -0.00192 -3.07216 D40 1.63638 0.00019 0.00000 0.00124 0.00124 1.63762 D41 -2.91048 -0.00019 0.00000 -0.00399 -0.00399 -2.91448 D42 -0.30303 0.00001 0.00000 -0.00100 -0.00100 -0.30403 Item Value Threshold Converged? Maximum Force 0.002360 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.010070 0.001800 NO RMS Displacement 0.002917 0.001200 NO Predicted change in Energy=-1.782024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900872 -0.480131 2.560537 2 6 0 -0.008407 -1.433248 2.109247 3 6 0 0.063723 -1.785954 0.775608 4 6 0 -1.844905 -2.675903 0.394770 5 6 0 -2.487766 -2.588175 1.614386 6 6 0 -2.809870 -1.369163 2.178828 7 1 0 -0.974315 -0.277315 3.612586 8 1 0 0.373487 -2.135913 2.829657 9 1 0 -2.422000 -3.437637 2.272162 10 1 0 -3.088549 -0.556648 1.533720 11 1 0 -3.251595 -1.336944 3.157176 12 1 0 -1.133293 0.354475 1.925384 13 1 0 0.724040 -2.575849 0.470039 14 1 0 -0.109497 -1.032275 0.029978 15 1 0 -2.064376 -1.944466 -0.360771 16 1 0 -1.552532 -3.637567 0.016543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381517 0.000000 3 C 2.412797 1.381374 0.000000 4 C 3.225393 2.802917 2.140072 0.000000 5 C 2.803084 2.779561 2.803070 1.381460 0.000000 6 C 2.140175 2.803059 3.224946 2.412798 1.381426 7 H 1.073935 2.128189 3.376679 4.106762 3.409312 8 H 2.106663 1.076370 2.106547 3.337893 3.141367 9 H 3.338238 3.141583 3.338645 2.106627 1.076374 10 H 2.417879 3.253757 3.467383 2.708339 2.120035 11 H 2.572159 3.409647 4.106679 3.376756 2.128196 12 H 1.074247 2.120172 2.708555 3.468770 3.254306 13 H 3.376768 2.128149 1.073930 2.571994 3.409601 14 H 2.708296 2.119990 1.074245 2.417897 3.253819 15 H 3.468726 3.254126 2.417703 1.074249 2.120110 16 H 4.106820 3.409216 2.572340 1.073935 2.128142 6 7 8 9 10 6 C 0.000000 7 H 2.572364 0.000000 8 H 3.338449 2.425682 0.000000 9 H 2.106595 3.725610 3.133693 0.000000 10 H 1.074248 2.978204 4.019853 3.047898 0.000000 11 H 1.073929 2.552688 3.726504 2.425777 1.808606 12 H 2.417865 1.808614 3.047971 4.020092 2.192390 13 H 4.106650 4.247738 2.425744 3.726646 4.443470 14 H 3.467429 3.762042 3.047867 4.020053 3.370788 15 H 2.708561 4.444682 4.019783 3.047916 2.562043 16 H 3.376690 4.955518 3.725336 2.425647 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977485 0.000000 13 H 4.955933 3.762249 0.000000 14 H 4.443531 2.561991 1.808608 0.000000 15 H 3.762250 3.373211 2.977273 2.192334 0.000000 16 H 4.247736 4.444754 2.552584 2.978268 1.808575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070804 1.205947 -0.178017 2 6 0 1.389742 -0.000887 0.413946 3 6 0 1.069369 -1.206850 -0.178684 4 6 0 -1.070703 -1.205921 -0.178042 5 6 0 -1.389819 0.000832 0.413856 6 6 0 -1.069371 1.206876 -0.178687 7 1 0 1.277418 2.123088 0.341116 8 1 0 1.566652 -0.001305 1.475678 9 1 0 -1.567040 0.001223 1.475539 10 1 0 -1.095118 1.281102 -1.250058 11 1 0 -1.275269 2.124645 0.339608 12 1 0 1.097272 1.280969 -1.249314 13 1 0 1.275176 -2.124649 0.339595 14 1 0 1.095256 -1.281021 -1.250053 15 1 0 -1.097077 -1.280941 -1.249343 16 1 0 -1.277407 -2.123091 0.341005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348521 3.7585484 2.3800960 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8291198774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802453 A.U. after 11 cycles Convg = 0.6732D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032302 -0.000062589 -0.000025575 2 6 -0.000050699 0.000059603 0.000068010 3 6 -0.000004932 -0.000023075 -0.000047001 4 6 -0.000011510 0.000010410 0.000003135 5 6 0.000011232 -0.000005374 -0.000001679 6 6 0.000012225 0.000013173 0.000000427 7 1 -0.000005818 0.000001952 -0.000001664 8 1 0.000011165 0.000008850 0.000003371 9 1 -0.000006437 -0.000000696 -0.000003095 10 1 -0.000005640 0.000000749 0.000001816 11 1 0.000000797 -0.000002615 0.000002301 12 1 0.000002624 -0.000003125 -0.000000763 13 1 0.000000899 -0.000001605 0.000001149 14 1 0.000005665 0.000000611 -0.000004485 15 1 -0.000000014 0.000002474 0.000004065 16 1 0.000008143 0.000001257 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068010 RMS 0.000020606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066467 RMS 0.000009548 Search for a saddle point. Step number 30 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 8 9 10 11 12 13 15 17 18 19 20 21 22 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09203 0.00267 0.00817 0.01338 0.01604 Eigenvalues --- 0.01662 0.02524 0.03029 0.03220 0.03662 Eigenvalues --- 0.03713 0.03870 0.05297 0.05797 0.05941 Eigenvalues --- 0.06066 0.06172 0.06322 0.06672 0.06974 Eigenvalues --- 0.08228 0.08502 0.10403 0.12320 0.13000 Eigenvalues --- 0.13352 0.15487 0.21843 0.31096 0.34935 Eigenvalues --- 0.35163 0.35186 0.35313 0.35509 0.35731 Eigenvalues --- 0.35784 0.35830 0.35972 0.36030 0.39618 Eigenvalues --- 0.45091 0.487921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R1 R10 1 0.57786 -0.56554 0.16221 -0.15812 0.15794 R13 D39 D42 D17 D5 1 -0.14729 0.11169 0.10902 -0.10752 0.10600 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04928 -0.15812 0.00001 -0.09203 2 R2 -0.61655 0.57786 -0.00001 0.00267 3 R3 0.00311 -0.00007 0.00000 0.00817 4 R4 0.00416 -0.00107 -0.00001 0.01338 5 R5 -0.04917 0.16221 -0.00001 0.01604 6 R6 -0.00002 0.00113 0.00001 0.01662 7 R7 0.61505 -0.56554 0.00000 0.02524 8 R8 -0.00371 -0.00015 -0.00001 0.03029 9 R9 -0.00368 0.00069 0.00000 0.03220 10 R10 -0.04906 0.15794 0.00000 0.03662 11 R11 -0.00368 0.00103 0.00000 0.03713 12 R12 -0.00371 0.00052 0.00001 0.03870 13 R13 0.04868 -0.14729 0.00000 0.05297 14 R14 -0.00002 -0.00096 0.00000 0.05797 15 R15 0.00362 -0.00061 0.00000 0.05941 16 R16 0.00365 -0.00024 0.00000 0.06066 17 A1 0.11735 -0.10000 0.00000 0.06172 18 A2 -0.02685 0.02674 0.00000 0.06322 19 A3 -0.03499 0.05950 0.00000 0.06672 20 A4 -0.01069 0.02253 0.00001 0.06974 21 A5 0.04825 -0.10102 0.00000 0.08228 22 A6 -0.01905 0.00510 0.00001 0.08502 23 A7 -0.00061 0.00526 -0.00001 0.10403 24 A8 -0.00797 0.01488 0.00001 0.12320 25 A9 0.00849 -0.01770 0.00001 0.13000 26 A10 -0.11651 0.09906 0.00000 0.13352 27 A11 0.02829 -0.03454 0.00001 0.15487 28 A12 0.03402 -0.05098 0.00000 0.21843 29 A13 0.00930 0.00646 0.00005 0.31096 30 A14 -0.04890 0.06931 0.00000 0.34935 31 A15 0.01907 -0.00413 0.00000 0.35163 32 A16 -0.11677 0.09784 0.00000 0.35186 33 A17 -0.05391 0.09137 0.00000 0.35313 34 A18 0.01922 -0.01863 0.00000 0.35509 35 A19 0.03610 -0.05336 0.00000 0.35731 36 A20 0.02448 -0.03366 0.00000 0.35784 37 A21 0.01853 0.00008 0.00000 0.35830 38 A22 0.00049 -0.00481 0.00000 0.35972 39 A23 0.00811 -0.01131 0.00001 0.36030 40 A24 -0.00872 0.01597 -0.00002 0.39618 41 A25 0.11643 -0.09631 -0.00006 0.45091 42 A26 0.04923 -0.07346 -0.00001 0.48792 43 A27 -0.00977 -0.01179 0.000001000.00000 44 A28 -0.03432 0.05498 0.000001000.00000 45 A29 -0.02785 0.03499 0.000001000.00000 46 A30 -0.01911 0.00299 0.000001000.00000 47 D1 0.05845 -0.05410 0.000001000.00000 48 D2 0.05699 -0.05775 0.000001000.00000 49 D3 0.11483 -0.08359 0.000001000.00000 50 D4 0.11337 -0.08724 0.000001000.00000 51 D5 -0.05736 0.10600 0.000001000.00000 52 D6 -0.05883 0.10235 0.000001000.00000 53 D7 0.00015 0.00477 0.000001000.00000 54 D8 0.00230 -0.01523 0.000001000.00000 55 D9 0.01184 -0.00011 0.000001000.00000 56 D10 -0.01264 0.00576 0.000001000.00000 57 D11 -0.01049 -0.01424 0.000001000.00000 58 D12 -0.00095 0.00088 0.000001000.00000 59 D13 -0.00284 0.02090 0.000001000.00000 60 D14 -0.00069 0.00090 0.000001000.00000 61 D15 0.00885 0.01602 0.000001000.00000 62 D16 0.05909 -0.04629 0.000001000.00000 63 D17 0.11595 -0.10752 0.000001000.00000 64 D18 -0.05731 0.07835 0.000001000.00000 65 D19 0.05720 -0.03601 0.000001000.00000 66 D20 0.11406 -0.09724 0.000001000.00000 67 D21 -0.05919 0.08863 0.000001000.00000 68 D22 0.00087 -0.00718 0.000001000.00000 69 D23 0.00347 -0.02006 0.000001000.00000 70 D24 0.01248 -0.00133 0.000001000.00000 71 D25 -0.01056 -0.00297 0.000001000.00000 72 D26 -0.00796 -0.01585 0.000001000.00000 73 D27 0.00104 0.00288 0.000001000.00000 74 D28 -0.00103 0.00939 0.000001000.00000 75 D29 0.00157 -0.00349 0.000001000.00000 76 D30 0.01057 0.01524 0.000001000.00000 77 D31 -0.05921 0.05206 0.000001000.00000 78 D32 -0.05707 0.04918 0.000001000.00000 79 D33 0.06261 -0.09730 0.000001000.00000 80 D34 0.06476 -0.10018 0.000001000.00000 81 D35 -0.10571 0.08161 0.000001000.00000 82 D36 -0.10357 0.07873 0.000001000.00000 83 D37 -0.05894 0.04597 0.000001000.00000 84 D38 0.05770 -0.08065 0.000001000.00000 85 D39 -0.11536 0.11169 0.000001000.00000 86 D40 -0.05766 0.04330 0.000001000.00000 87 D41 0.05898 -0.08332 0.000001000.00000 88 D42 -0.11408 0.10902 0.000001000.00000 RFO step: Lambda0=1.411504011D-09 Lambda=-9.20988185D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055178 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 -0.00007 0.00000 -0.00022 -0.00022 2.61047 R2 4.04434 -0.00001 0.00000 -0.00028 -0.00028 4.04406 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61042 0.00005 0.00000 0.00015 0.00015 2.61057 R6 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R7 4.04415 -0.00001 0.00000 -0.00007 -0.00007 4.04408 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61058 0.00000 0.00000 -0.00001 -0.00001 2.61057 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61052 0.00000 0.00000 0.00000 0.00000 2.61051 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80429 0.00002 0.00000 0.00013 0.00013 1.80442 A2 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A3 2.07445 0.00000 0.00000 -0.00004 -0.00004 2.07441 A4 1.76417 -0.00001 0.00000 -0.00013 -0.00013 1.76404 A5 1.59509 -0.00001 0.00000 0.00001 0.00001 1.59510 A6 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A7 2.12382 0.00000 0.00000 0.00003 0.00003 2.12385 A8 2.04985 0.00000 0.00000 0.00003 0.00003 2.04988 A9 2.04987 0.00001 0.00000 0.00001 0.00001 2.04988 A10 1.80433 -0.00001 0.00000 0.00010 0.00010 1.80443 A11 2.08818 0.00000 0.00000 -0.00011 -0.00011 2.08807 A12 2.07437 0.00000 0.00000 0.00007 0.00007 2.07444 A13 1.76386 0.00001 0.00000 0.00026 0.00026 1.76411 A14 1.59523 0.00000 0.00000 -0.00020 -0.00020 1.59503 A15 2.00169 0.00000 0.00000 -0.00005 -0.00005 2.00164 A16 1.80442 0.00000 0.00000 -0.00007 -0.00007 1.80436 A17 1.59502 0.00000 0.00000 0.00014 0.00014 1.59516 A18 1.76425 0.00000 0.00000 -0.00032 -0.00032 1.76393 A19 2.07443 0.00000 0.00000 -0.00003 -0.00003 2.07440 A20 2.08803 0.00000 0.00000 0.00012 0.00012 2.08815 A21 2.00162 0.00000 0.00000 0.00004 0.00004 2.00166 A22 2.12383 -0.00001 0.00000 -0.00006 -0.00006 2.12376 A23 2.04987 0.00000 0.00000 0.00003 0.00003 2.04990 A24 2.04987 0.00000 0.00000 0.00006 0.00006 2.04993 A25 1.80437 -0.00001 0.00000 0.00002 0.00002 1.80439 A26 1.59511 0.00001 0.00000 -0.00001 -0.00001 1.59510 A27 1.76394 0.00000 0.00000 0.00011 0.00011 1.76405 A28 2.07436 0.00000 0.00000 0.00003 0.00003 2.07439 A29 2.08818 0.00000 0.00000 -0.00005 -0.00005 2.08813 A30 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 D1 1.13000 0.00000 0.00000 0.00015 0.00015 1.13015 D2 -1.63805 -0.00001 0.00000 -0.00005 -0.00005 -1.63810 D3 3.07181 0.00000 0.00000 0.00011 0.00011 3.07192 D4 0.30376 0.00000 0.00000 -0.00009 -0.00009 0.30367 D5 -0.60105 0.00000 0.00000 0.00008 0.00008 -0.60098 D6 2.91409 -0.00001 0.00000 -0.00013 -0.00013 2.91396 D7 0.00069 0.00000 0.00000 -0.00076 -0.00076 -0.00007 D8 -2.09596 0.00000 0.00000 -0.00079 -0.00079 -2.09675 D9 2.17141 0.00000 0.00000 -0.00076 -0.00076 2.17065 D10 -2.16992 0.00000 0.00000 -0.00083 -0.00083 -2.17075 D11 2.01661 0.00000 0.00000 -0.00086 -0.00086 2.01575 D12 0.00080 0.00000 0.00000 -0.00084 -0.00084 -0.00004 D13 2.09742 0.00000 0.00000 -0.00077 -0.00077 2.09664 D14 0.00076 0.00000 0.00000 -0.00080 -0.00080 -0.00004 D15 -2.01505 0.00000 0.00000 -0.00078 -0.00078 -2.01583 D16 -1.13073 0.00000 0.00000 0.00071 0.00071 -1.13001 D17 -3.07224 0.00000 0.00000 0.00037 0.00037 -3.07187 D18 0.60048 0.00000 0.00000 0.00056 0.00056 0.60104 D19 1.63732 0.00001 0.00000 0.00092 0.00092 1.63824 D20 -0.30420 0.00000 0.00000 0.00058 0.00058 -0.30362 D21 -2.91466 0.00000 0.00000 0.00077 0.00077 -2.91389 D22 0.00079 -0.00001 0.00000 -0.00101 -0.00101 -0.00023 D23 2.09749 0.00000 0.00000 -0.00102 -0.00102 2.09648 D24 -2.16992 0.00000 0.00000 -0.00098 -0.00098 -2.17090 D25 2.17145 0.00000 0.00000 -0.00098 -0.00098 2.17047 D26 -2.01502 0.00000 0.00000 -0.00099 -0.00099 -2.01601 D27 0.00074 0.00000 0.00000 -0.00095 -0.00095 -0.00021 D28 -2.09590 0.00000 0.00000 -0.00105 -0.00105 -2.09694 D29 0.00081 0.00000 0.00000 -0.00105 -0.00105 -0.00024 D30 2.01658 0.00000 0.00000 -0.00101 -0.00101 2.01556 D31 1.12983 0.00000 0.00000 0.00050 0.00050 1.13034 D32 -1.63829 0.00000 0.00000 0.00043 0.00043 -1.63787 D33 -0.60121 0.00000 0.00000 0.00039 0.00039 -0.60082 D34 2.91385 0.00000 0.00000 0.00031 0.00031 2.91416 D35 3.07184 0.00000 0.00000 0.00012 0.00012 3.07195 D36 0.30371 -0.00001 0.00000 0.00004 0.00004 0.30375 D37 -1.13051 0.00000 0.00000 0.00030 0.00030 -1.13021 D38 0.60058 0.00000 0.00000 0.00031 0.00031 0.60089 D39 -3.07216 0.00000 0.00000 0.00017 0.00017 -3.07199 D40 1.63762 0.00000 0.00000 0.00037 0.00037 1.63799 D41 -2.91448 0.00000 0.00000 0.00038 0.00038 -2.91410 D42 -0.30403 0.00000 0.00000 0.00025 0.00025 -0.30379 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-4.534315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3383 1.5072 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1402 3.6606 1.555 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0878 1.0986 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.086 1.1003 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5072 1.3383 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 1.555 3.6606 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0986 1.086 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.1003 1.0878 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5072 1.3383 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.1003 1.0878 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0986 1.086 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3383 1.5072 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0878 1.1003 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.086 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.378 69.3311 112.6498 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6351 121.7022 109.8495 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8573 122.0039 109.9204 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0794 112.6001 109.4415 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3922 89.5412 108.0751 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6885 116.2936 106.7155 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6858 125.2083 125.2083 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.448 119.2169 115.5712 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4491 115.5712 119.2169 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3804 112.6498 69.3311 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6438 109.8495 122.0039 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8524 109.9204 121.7022 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0616 109.4415 112.4016 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3997 108.0751 89.2962 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6884 106.7155 116.2936 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3858 112.6498 69.3311 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3879 108.0751 87.6323 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.084 109.4415 115.8998 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8563 109.9204 121.731 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6356 109.8495 121.9531 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6845 106.7155 116.2936 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6863 125.2083 125.2083 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4492 115.5712 119.2169 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4489 119.2169 115.5712 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3828 69.3311 112.6498 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.393 89.2962 108.0751 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0663 112.4016 109.4415 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8522 121.7022 109.9204 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6439 122.0039 109.8495 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6882 116.2936 106.7155 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7443 76.2585 100.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8532 -104.4629 -80.698 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0015 -179.2786 -137.7186 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.404 0.0 41.5834 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4377 0.4911 -20.5845 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9648 179.7697 158.7174 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0395 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0898 -124.4948 -121.6373 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4125 117.2044 122.511 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3275 -116.8296 -122.511 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5432 118.6756 115.8517 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0456 0.3748 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1731 124.7135 121.6373 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0438 0.2187 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4539 -118.0821 -115.8517 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7858 -100.0 -76.2585 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0266 137.7186 179.5863 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.405 20.5845 -0.644 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8115 80.698 104.4629 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4294 -41.5834 0.3078 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9977 -158.7174 -179.9226 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.045 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1776 121.6373 125.3233 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3275 -122.511 -116.4622 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4151 122.511 117.2044 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4524 -115.8517 -117.4723 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0425 0.0 0.7422 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.086 -121.6373 -124.4948 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0465 0.0 0.8285 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5414 115.8517 119.043 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7347 100.0 76.2585 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8673 -80.698 -104.4629 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4466 -20.5845 2.8287 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9514 158.7174 -177.8927 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0033 -137.7186 -175.386 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4012 41.5834 3.8926 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7734 -76.2585 -100.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4107 -0.644 20.5845 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0218 179.5863 137.7186 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8287 104.4629 80.698 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9872 -179.9226 -158.7174 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4197 0.3078 -41.5834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900872 -0.480131 2.560537 2 6 0 -0.008407 -1.433248 2.109247 3 6 0 0.063723 -1.785954 0.775608 4 6 0 -1.844905 -2.675903 0.394770 5 6 0 -2.487766 -2.588175 1.614386 6 6 0 -2.809870 -1.369163 2.178828 7 1 0 -0.974315 -0.277315 3.612586 8 1 0 0.373487 -2.135913 2.829657 9 1 0 -2.422000 -3.437637 2.272162 10 1 0 -3.088549 -0.556648 1.533720 11 1 0 -3.251595 -1.336944 3.157176 12 1 0 -1.133293 0.354475 1.925384 13 1 0 0.724040 -2.575849 0.470039 14 1 0 -0.109497 -1.032275 0.029978 15 1 0 -2.064376 -1.944466 -0.360771 16 1 0 -1.552532 -3.637567 0.016543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381517 0.000000 3 C 2.412797 1.381374 0.000000 4 C 3.225393 2.802917 2.140072 0.000000 5 C 2.803084 2.779561 2.803070 1.381460 0.000000 6 C 2.140175 2.803059 3.224946 2.412798 1.381426 7 H 1.073935 2.128189 3.376679 4.106762 3.409312 8 H 2.106663 1.076370 2.106547 3.337893 3.141367 9 H 3.338238 3.141583 3.338645 2.106627 1.076374 10 H 2.417879 3.253757 3.467383 2.708339 2.120035 11 H 2.572159 3.409647 4.106679 3.376756 2.128196 12 H 1.074247 2.120172 2.708555 3.468770 3.254306 13 H 3.376768 2.128149 1.073930 2.571994 3.409601 14 H 2.708296 2.119990 1.074245 2.417897 3.253819 15 H 3.468726 3.254126 2.417703 1.074249 2.120110 16 H 4.106820 3.409216 2.572340 1.073935 2.128142 6 7 8 9 10 6 C 0.000000 7 H 2.572364 0.000000 8 H 3.338449 2.425682 0.000000 9 H 2.106595 3.725610 3.133693 0.000000 10 H 1.074248 2.978204 4.019853 3.047898 0.000000 11 H 1.073929 2.552688 3.726504 2.425777 1.808606 12 H 2.417865 1.808614 3.047971 4.020092 2.192390 13 H 4.106650 4.247738 2.425744 3.726646 4.443470 14 H 3.467429 3.762042 3.047867 4.020053 3.370788 15 H 2.708561 4.444682 4.019783 3.047916 2.562043 16 H 3.376690 4.955518 3.725336 2.425647 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977485 0.000000 13 H 4.955933 3.762249 0.000000 14 H 4.443531 2.561991 1.808608 0.000000 15 H 3.762250 3.373211 2.977273 2.192334 0.000000 16 H 4.247736 4.444754 2.552584 2.978268 1.808575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070804 1.205947 -0.178017 2 6 0 1.389742 -0.000887 0.413946 3 6 0 1.069369 -1.206850 -0.178684 4 6 0 -1.070703 -1.205921 -0.178042 5 6 0 -1.389819 0.000832 0.413856 6 6 0 -1.069371 1.206876 -0.178687 7 1 0 1.277418 2.123088 0.341116 8 1 0 1.566652 -0.001305 1.475678 9 1 0 -1.567040 0.001223 1.475539 10 1 0 -1.095118 1.281102 -1.250058 11 1 0 -1.275269 2.124645 0.339608 12 1 0 1.097272 1.280969 -1.249314 13 1 0 1.275176 -2.124649 0.339595 14 1 0 1.095256 -1.281021 -1.250053 15 1 0 -1.097077 -1.280941 -1.249343 16 1 0 -1.277407 -2.123091 0.341005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348521 3.7585484 2.3800960 ********************************************************************** 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 -- -11.15089 -1.09238 -1.03910 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52285 -0.50445 -0.48521 Alpha occ. eigenvalues -- -0.47661 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14565 0.17064 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37638 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48105 0.53554 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84102 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00485 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08304 1.09473 1.12984 1.16179 1.18648 Alpha virt. eigenvalues -- 1.25694 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37359 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46680 1.47396 1.61229 1.78590 Alpha virt. eigenvalues -- 1.84857 1.86650 1.97388 2.11063 2.63470 Alpha virt. eigenvalues -- 2.69562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342050 0.439249 -0.105794 -0.020004 -0.032979 0.081193 2 C 0.439249 5.281960 0.439210 -0.032992 -0.086031 -0.032981 3 C -0.105794 0.439210 5.342089 0.081179 -0.032986 -0.020008 4 C -0.020004 -0.032992 0.081179 5.342098 0.439229 -0.105794 5 C -0.032979 -0.086031 -0.032986 0.439229 5.281976 0.439236 6 C 0.081193 -0.032981 -0.020008 -0.105794 0.439236 5.342014 7 H 0.392457 -0.044233 0.003247 0.000120 0.000417 -0.009481 8 H -0.043465 0.407755 -0.043481 0.000474 -0.000292 0.000476 9 H 0.000473 -0.000293 0.000475 -0.043471 0.407756 -0.043475 10 H -0.016276 -0.000076 0.000333 0.000910 -0.054312 0.395189 11 H -0.009491 0.000417 0.000120 0.003246 -0.044224 0.392459 12 H 0.395177 -0.054290 0.000909 0.000332 -0.000074 -0.016269 13 H 0.003246 -0.044227 0.392463 -0.009496 0.000416 0.000120 14 H 0.000908 -0.054315 0.395194 -0.016276 -0.000074 0.000333 15 H 0.000332 -0.000075 -0.016278 0.395182 -0.054295 0.000908 16 H 0.000120 0.000417 -0.009483 0.392461 -0.044235 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043465 0.000473 -0.016276 -0.009491 0.395177 2 C -0.044233 0.407755 -0.000293 -0.000076 0.000417 -0.054290 3 C 0.003247 -0.043481 0.000475 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043471 0.000910 0.003246 0.000332 5 C 0.000417 -0.000292 0.407756 -0.054312 -0.044224 -0.000074 6 C -0.009481 0.000476 -0.043475 0.395189 0.392459 -0.016269 7 H 0.468344 -0.002370 -0.000007 0.000227 -0.000080 -0.023485 8 H -0.002370 0.469756 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469760 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477445 -0.023483 -0.001573 11 H -0.000080 -0.000007 -0.002369 -0.023483 0.468323 0.000225 12 H -0.023485 0.002373 -0.000006 -0.001573 0.000225 0.477413 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044227 -0.054315 -0.000075 0.000417 3 C 0.392463 0.395194 -0.016278 -0.009483 4 C -0.009496 -0.016276 0.395182 0.392461 5 C 0.000416 -0.000074 -0.054295 -0.044235 6 C 0.000120 0.000333 0.000908 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468316 -0.023481 0.000225 -0.000081 14 H -0.023481 0.477439 -0.001573 0.000227 15 H 0.000225 -0.001573 0.477422 -0.023488 16 H -0.000081 0.000227 -0.023488 0.468354 Mulliken atomic charges: 1 1 C -0.427195 2 C -0.219495 3 C -0.427188 4 C -0.427197 5 C -0.219527 6 C -0.427167 7 H 0.214938 8 H 0.208755 9 H 0.208750 10 H 0.217606 11 H 0.214956 12 H 0.217626 13 H 0.214967 14 H 0.217608 15 H 0.217631 16 H 0.214932 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005368 2 C -0.010740 3 C 0.005386 4 C 0.005367 5 C -0.010777 6 C 0.005396 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8234 YY= -35.7148 ZZ= -36.1430 XY= 0.0047 XZ= -0.0007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1789 ZZ= 2.7507 XY= 0.0047 XZ= -0.0007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0001 ZZZ= -1.4126 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2464 XZZ= 0.0003 YZZ= 0.0001 YYZ= 1.4208 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2040 YYYY= -307.7781 ZZZZ= -89.1412 XXXY= 0.0322 XXXZ= -0.0054 YYYX= 0.0055 YYYZ= 0.0004 ZZZX= -0.0012 ZZZY= -0.0003 XXYY= -116.4732 XXZZ= -76.0033 YYZZ= -68.2319 XXYZ= 0.0001 YYXZ= -0.0004 ZZXY= 0.0062 N-N= 2.288291198774D+02 E-N=-9.960037132480D+02 KE= 2.312134742819D+02 1|1|UNPC-CHWS-281|FTS|RHF|3-21G|C6H10|AM4010|27-Nov-2012|0||# opt=(cal cfc,qst2) freq hf/3-21g geom=connectivity||Boat_ts_opt||0,1|C,-0.90087 23302,-0.4801311184,2.5605370528|C,-0.0084074062,-1.433248424,2.109246 5049|C,0.0637231432,-1.7859541364,0.7756082468|C,-1.8449051307,-2.6759 0302,0.3947696675|C,-2.4877655123,-2.5881749701,1.6143863625|C,-2.8098 695702,-1.369162847,2.1788284498|H,-0.9743147254,-0.2773147573,3.61258 63445|H,0.3734865259,-2.1359127452,2.8296571201|H,-2.4219996611,-3.437 6373065,2.2721619314|H,-3.088549047,-0.556647931,1.5337197748|H,-3.251 5946535,-1.3369435674,3.1571764299|H,-1.1332926488,0.3544754838,1.9253 836277|H,0.7240400368,-2.5758494916,0.4700385438|H,-0.10949734,-1.0322 746422,0.0299775621|H,-2.0643757263,-1.9444657676,-0.3607713607|H,-1.5 525320941,-3.6375671091,0.016542812||Version=EM64W-G09RevC.01|State=1- A|HF=-231.6028025|RMSD=6.732e-009|RMSF=2.061e-005|Dipole=-0.0131149,0. 0455506,-0.0404445|Quadrupole=-3.0385189,1.0241277,2.0143912,-2.460908 ,-1.1196496,-0.350249|PG=C01 [X(C6H10)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:07:30 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: H:\Labs\3rdyearlab\Boat_ts_opt.chk ----------- Boat_ts_opt ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9008723302,-0.4801311184,2.5605370528 C,0,-0.0084074062,-1.433248424,2.1092465049 C,0,0.0637231432,-1.7859541364,0.7756082468 C,0,-1.8449051307,-2.67590302,0.3947696675 C,0,-2.4877655123,-2.5881749701,1.6143863625 C,0,-2.8098695702,-1.369162847,2.1788284498 H,0,-0.9743147254,-0.2773147573,3.6125863445 H,0,0.3734865259,-2.1359127452,2.8296571201 H,0,-2.4219996611,-3.4376373065,2.2721619314 H,0,-3.088549047,-0.556647931,1.5337197748 H,0,-3.2515946535,-1.3369435674,3.1571764299 H,0,-1.1332926488,0.3544754838,1.9253836277 H,0,0.7240400368,-2.5758494916,0.4700385438 H,0,-0.10949734,-1.0322746422,0.0299775621 H,0,-2.0643757263,-1.9444657676,-0.3607713607 H,0,-1.5525320941,-3.6375671091,0.016542812 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(1,6) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.378 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6351 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8573 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0794 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3922 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6885 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6858 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.448 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4491 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3804 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6438 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8524 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0616 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3997 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6884 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3858 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3879 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.084 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8563 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6356 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6845 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6863 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4492 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4489 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3828 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.393 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0663 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8522 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6439 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6882 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7443 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0015 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.404 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4377 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9648 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0395 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0898 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4125 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3275 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5432 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0456 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1731 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0438 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4539 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7858 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0266 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.405 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8115 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4294 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9977 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.045 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1776 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3275 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4151 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4524 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0425 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.086 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0465 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5414 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7347 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8673 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4466 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9514 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0033 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4012 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7734 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4107 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0218 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8287 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9872 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4197 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 -0.900872 -0.480131 2.560537 2 6 0 -0.008407 -1.433248 2.109247 3 6 0 0.063723 -1.785954 0.775608 4 6 0 -1.844905 -2.675903 0.394770 5 6 0 -2.487766 -2.588175 1.614386 6 6 0 -2.809870 -1.369163 2.178828 7 1 0 -0.974315 -0.277315 3.612586 8 1 0 0.373487 -2.135913 2.829657 9 1 0 -2.422000 -3.437637 2.272162 10 1 0 -3.088549 -0.556648 1.533720 11 1 0 -3.251595 -1.336944 3.157176 12 1 0 -1.133293 0.354475 1.925384 13 1 0 0.724040 -2.575849 0.470039 14 1 0 -0.109497 -1.032275 0.029978 15 1 0 -2.064376 -1.944466 -0.360771 16 1 0 -1.552532 -3.637567 0.016543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381517 0.000000 3 C 2.412797 1.381374 0.000000 4 C 3.225393 2.802917 2.140072 0.000000 5 C 2.803084 2.779561 2.803070 1.381460 0.000000 6 C 2.140175 2.803059 3.224946 2.412798 1.381426 7 H 1.073935 2.128189 3.376679 4.106762 3.409312 8 H 2.106663 1.076370 2.106547 3.337893 3.141367 9 H 3.338238 3.141583 3.338645 2.106627 1.076374 10 H 2.417879 3.253757 3.467383 2.708339 2.120035 11 H 2.572159 3.409647 4.106679 3.376756 2.128196 12 H 1.074247 2.120172 2.708555 3.468770 3.254306 13 H 3.376768 2.128149 1.073930 2.571994 3.409601 14 H 2.708296 2.119990 1.074245 2.417897 3.253819 15 H 3.468726 3.254126 2.417703 1.074249 2.120110 16 H 4.106820 3.409216 2.572340 1.073935 2.128142 6 7 8 9 10 6 C 0.000000 7 H 2.572364 0.000000 8 H 3.338449 2.425682 0.000000 9 H 2.106595 3.725610 3.133693 0.000000 10 H 1.074248 2.978204 4.019853 3.047898 0.000000 11 H 1.073929 2.552688 3.726504 2.425777 1.808606 12 H 2.417865 1.808614 3.047971 4.020092 2.192390 13 H 4.106650 4.247738 2.425744 3.726646 4.443470 14 H 3.467429 3.762042 3.047867 4.020053 3.370788 15 H 2.708561 4.444682 4.019783 3.047916 2.562043 16 H 3.376690 4.955518 3.725336 2.425647 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977485 0.000000 13 H 4.955933 3.762249 0.000000 14 H 4.443531 2.561991 1.808608 0.000000 15 H 3.762250 3.373211 2.977273 2.192334 0.000000 16 H 4.247736 4.444754 2.552584 2.978268 1.808575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070804 1.205947 -0.178017 2 6 0 1.389742 -0.000887 0.413946 3 6 0 1.069369 -1.206850 -0.178684 4 6 0 -1.070703 -1.205921 -0.178042 5 6 0 -1.389819 0.000832 0.413856 6 6 0 -1.069371 1.206876 -0.178687 7 1 0 1.277418 2.123088 0.341116 8 1 0 1.566652 -0.001305 1.475678 9 1 0 -1.567040 0.001223 1.475539 10 1 0 -1.095118 1.281102 -1.250058 11 1 0 -1.275269 2.124645 0.339608 12 1 0 1.097272 1.280969 -1.249314 13 1 0 1.275176 -2.124649 0.339595 14 1 0 1.095256 -1.281021 -1.250053 15 1 0 -1.097077 -1.280941 -1.249343 16 1 0 -1.277407 -2.123091 0.341005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348521 3.7585484 2.3800960 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8291198774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Labs\3rdyearlab\Boat_ts_opt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802453 A.U. after 1 cycles Convg = 0.6922D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.87D-14 4.58D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72507 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52285 -0.50445 -0.48521 Alpha occ. eigenvalues -- -0.47661 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14565 0.17064 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37638 0.38687 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43028 0.48105 0.53554 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84102 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00485 1.01015 1.07037 Alpha virt. eigenvalues -- 1.08304 1.09473 1.12984 1.16179 1.18648 Alpha virt. eigenvalues -- 1.25694 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37359 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46680 1.47396 1.61229 1.78590 Alpha virt. eigenvalues -- 1.84857 1.86650 1.97388 2.11063 2.63470 Alpha virt. eigenvalues -- 2.69562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342050 0.439249 -0.105794 -0.020004 -0.032979 0.081193 2 C 0.439249 5.281960 0.439210 -0.032992 -0.086031 -0.032981 3 C -0.105794 0.439210 5.342089 0.081179 -0.032986 -0.020008 4 C -0.020004 -0.032992 0.081179 5.342098 0.439229 -0.105794 5 C -0.032979 -0.086031 -0.032986 0.439229 5.281976 0.439236 6 C 0.081193 -0.032981 -0.020008 -0.105794 0.439236 5.342014 7 H 0.392457 -0.044233 0.003247 0.000120 0.000417 -0.009481 8 H -0.043465 0.407755 -0.043481 0.000474 -0.000292 0.000476 9 H 0.000473 -0.000293 0.000475 -0.043471 0.407756 -0.043475 10 H -0.016276 -0.000076 0.000333 0.000910 -0.054312 0.395189 11 H -0.009491 0.000417 0.000120 0.003246 -0.044224 0.392459 12 H 0.395177 -0.054290 0.000909 0.000332 -0.000074 -0.016269 13 H 0.003246 -0.044227 0.392463 -0.009496 0.000416 0.000120 14 H 0.000908 -0.054315 0.395194 -0.016276 -0.000074 0.000333 15 H 0.000332 -0.000075 -0.016278 0.395182 -0.054295 0.000908 16 H 0.000120 0.000417 -0.009483 0.392461 -0.044235 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043465 0.000473 -0.016276 -0.009491 0.395177 2 C -0.044233 0.407755 -0.000293 -0.000076 0.000417 -0.054290 3 C 0.003247 -0.043481 0.000475 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043471 0.000910 0.003246 0.000332 5 C 0.000417 -0.000292 0.407756 -0.054312 -0.044224 -0.000074 6 C -0.009481 0.000476 -0.043475 0.395189 0.392459 -0.016269 7 H 0.468344 -0.002370 -0.000007 0.000227 -0.000080 -0.023485 8 H -0.002370 0.469756 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469760 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477445 -0.023483 -0.001573 11 H -0.000080 -0.000007 -0.002369 -0.023483 0.468323 0.000225 12 H -0.023485 0.002373 -0.000006 -0.001573 0.000225 0.477413 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000332 0.000120 2 C -0.044227 -0.054315 -0.000075 0.000417 3 C 0.392463 0.395194 -0.016278 -0.009483 4 C -0.009496 -0.016276 0.395182 0.392461 5 C 0.000416 -0.000074 -0.054295 -0.044235 6 C 0.000120 0.000333 0.000908 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468316 -0.023481 0.000225 -0.000081 14 H -0.023481 0.477439 -0.001573 0.000227 15 H 0.000225 -0.001573 0.477422 -0.023488 16 H -0.000081 0.000227 -0.023488 0.468354 Mulliken atomic charges: 1 1 C -0.427195 2 C -0.219495 3 C -0.427188 4 C -0.427197 5 C -0.219527 6 C -0.427167 7 H 0.214938 8 H 0.208755 9 H 0.208750 10 H 0.217606 11 H 0.214956 12 H 0.217626 13 H 0.214967 14 H 0.217608 15 H 0.217631 16 H 0.214932 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005368 2 C -0.010740 3 C 0.005386 4 C 0.005367 5 C -0.010777 6 C 0.005396 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064345 2 C -0.168879 3 C 0.064422 4 C 0.064365 5 C -0.168892 6 C 0.064446 7 H 0.004906 8 H 0.022888 9 H 0.022883 10 H 0.003667 11 H 0.004948 12 H 0.003693 13 H 0.004962 14 H 0.003671 15 H 0.003687 16 H 0.004889 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072944 2 C -0.145991 3 C 0.073055 4 C 0.072941 5 C -0.146009 6 C 0.073061 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): = 587.8133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8234 YY= -35.7148 ZZ= -36.1430 XY= 0.0047 XZ= -0.0007 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1789 ZZ= 2.7507 XY= 0.0047 XZ= -0.0007 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0001 ZZZ= -1.4126 XYY= 0.0000 XXY= 0.0000 XXZ= 2.2464 XZZ= 0.0003 YZZ= 0.0001 YYZ= 1.4208 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2040 YYYY= -307.7781 ZZZZ= -89.1412 XXXY= 0.0322 XXXZ= -0.0054 YYYX= 0.0055 YYYZ= 0.0004 ZZZX= -0.0012 ZZZY= -0.0003 XXYY= -116.4732 XXZZ= -76.0033 YYZZ= -68.2319 XXYZ= 0.0001 YYXZ= -0.0004 ZZXY= 0.0062 N-N= 2.288291198774D+02 E-N=-9.960037131754D+02 KE= 2.312134742506D+02 Exact polarizability: 63.752 0.011 74.240 -0.002 0.000 50.336 Approx polarizability: 59.560 0.013 74.162 -0.002 -0.001 47.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9120 -0.9111 -0.0003 0.0002 0.0003 1.9319 Low frequencies --- 3.1067 155.3235 381.9266 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.9120 155.3234 381.9266 Red. masses -- 8.4552 2.2250 5.3926 Frc consts -- 3.5143 0.0316 0.4635 IR Inten -- 1.6170 0.0000 0.0610 Raman Activ -- 27.0108 0.1942 42.1461 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 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 0.28 -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 -0.28 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 -- 395.1877 441.8247 459.2383 Red. masses -- 4.5462 2.1412 2.1538 Frc consts -- 0.4183 0.2463 0.2676 IR Inten -- 0.0000 12.2012 0.0059 Raman Activ -- 21.0871 18.1967 1.7906 Depolar (P) -- 0.7500 0.7500 0.1169 Depolar (U) -- 0.8571 0.8571 0.2094 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 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.13 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 -0.47 0.00 -0.18 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.22 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 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.19 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.13 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.19 0.06 15 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.22 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 -- 459.7894 494.1913 858.4356 Red. masses -- 1.7182 1.8142 1.4368 Frc consts -- 0.2140 0.2610 0.6238 IR Inten -- 2.7811 0.0413 0.1258 Raman Activ -- 0.6363 8.1983 5.1399 Depolar (P) -- 0.7476 0.1988 0.7302 Depolar (U) -- 0.8555 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.02 0.00 0.12 -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 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 0.09 0.03 -0.05 0.08 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.12 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.14 0.00 -0.09 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 -0.01 11 1 0.03 -0.04 0.27 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 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.27 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.3864 872.0436 886.0193 Red. masses -- 1.2601 1.4576 1.0882 Frc consts -- 0.5560 0.6531 0.5033 IR Inten -- 15.9328 71.7574 7.3769 Raman Activ -- 1.1381 6.2508 0.6242 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 0.30 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 0.02 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 -- 981.2110 1085.2171 1105.8285 Red. masses -- 1.2294 1.0424 1.8280 Frc consts -- 0.6974 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6530 Raman Activ -- 0.7809 3.8288 7.1371 Depolar (P) -- 0.7500 0.7500 0.0483 Depolar (U) -- 0.8571 0.8571 0.0922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2651 1131.1319 1160.6648 Red. masses -- 1.0767 1.9130 1.2593 Frc consts -- 0.7947 1.4421 0.9995 IR Inten -- 0.2043 26.4869 0.1532 Raman Activ -- 0.0001 0.1131 19.3124 Depolar (P) -- 0.7499 0.7500 0.3197 Depolar (U) -- 0.8570 0.8571 0.4845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5690 1188.2176 1198.1107 Red. masses -- 1.2212 1.2190 1.2364 Frc consts -- 0.9725 1.0140 1.0457 IR Inten -- 31.4984 0.0000 0.0001 Raman Activ -- 2.9747 5.4256 6.9410 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 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 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4306 1396.5505 1403.1132 Red. masses -- 1.2706 1.4490 2.0927 Frc consts -- 1.1114 1.6651 2.4274 IR Inten -- 20.3647 3.5409 2.1088 Raman Activ -- 3.2415 7.0399 2.6126 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 -0.01 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 -0.01 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.07 0.42 -0.07 11 1 -0.13 0.05 -0.09 -0.12 -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 0.06 13 1 -0.13 0.05 0.10 -0.12 -0.09 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.07 0.42 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.06 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 -- 1417.6540 1423.6199 1583.0279 Red. masses -- 1.8758 1.3469 1.3351 Frc consts -- 2.2212 1.6083 1.9713 IR Inten -- 0.1062 0.0000 10.4187 Raman Activ -- 9.9373 8.8809 0.0174 Depolar (P) -- 0.0501 0.7498 0.7500 Depolar (U) -- 0.0955 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -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 0.05 -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 -0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.03 0.20 -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 0.02 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.03 -0.20 -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 -- 1599.7674 1671.4502 1687.0771 Red. masses -- 1.1983 1.2691 1.4734 Frc consts -- 1.8068 2.0889 2.4708 IR Inten -- 0.0000 0.5765 0.9394 Raman Activ -- 9.3401 3.5399 22.0791 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.01 0.09 -0.03 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.05 0.01 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.05 0.01 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.04 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.05 -0.13 0.37 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.11 -0.43 -0.07 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.05 -0.13 0.37 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.11 -0.43 -0.07 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.02 -0.14 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.06 -0.20 0.03 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.06 -0.20 0.03 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.02 -0.14 31 32 33 A A A Frequencies -- 1687.1710 1747.5873 3302.0158 Red. masses -- 1.2637 2.8547 1.0709 Frc consts -- 2.1193 5.1368 6.8798 IR Inten -- 7.5819 0.0000 0.3920 Raman Activ -- 11.8828 22.2662 20.6141 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 0.03 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 0.03 -0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.03 -0.13 0.24 -0.01 0.00 0.20 0.05 0.22 0.13 8 1 0.00 -0.07 0.03 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.07 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.03 -0.20 -0.04 -0.01 0.30 0.08 0.00 -0.01 0.19 11 1 -0.03 -0.13 0.23 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 -0.03 -0.21 -0.04 -0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 -0.01 0.17 0.40 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 -0.09 0.41 -0.07 0.01 -0.30 0.08 0.00 -0.01 -0.19 15 1 0.09 0.41 -0.07 0.02 0.30 -0.08 0.00 0.01 0.19 16 1 0.01 0.17 0.40 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8555 3307.3093 3308.9580 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8062 6.9704 6.9374 IR Inten -- 0.0000 27.4550 31.0982 Raman Activ -- 26.9653 77.6258 2.1687 Depolar (P) -- 0.7500 0.7010 0.7500 Depolar (U) -- 0.8571 0.8242 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.40 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.07 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 -0.26 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4858 3324.6176 3379.7970 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9316 7.5045 IR Inten -- 30.9190 1.1162 0.0001 Raman Activ -- 0.2687 361.8506 23.5223 Depolar (P) -- 0.7497 0.0785 0.7500 Depolar (U) -- 0.8570 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 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -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 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8965 3396.8291 3403.6530 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6029 IR Inten -- 1.5798 12.5588 40.1002 Raman Activ -- 36.0593 92.0725 97.7971 Depolar (P) -- 0.7500 0.7500 0.6033 Depolar (U) -- 0.8571 0.8571 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.97135 480.16974 758.26405 X 1.00000 0.00027 -0.00001 Y -0.00027 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18038 0.11423 Rotational constants (GHZ): 4.53485 3.75855 2.38010 1 imaginary frequencies ignored. Zero-point vibrational energy 398741.9 (Joules/Mol) 95.30161 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.48 549.51 568.59 635.69 660.74 (Kelvin) 661.53 711.03 1235.10 1245.10 1254.67 1274.78 1411.74 1561.38 1591.04 1610.37 1627.44 1669.94 1672.68 1709.58 1723.81 1753.05 2009.32 2018.76 2039.69 2048.27 2277.62 2301.71 2404.84 2427.32 2427.46 2514.39 4750.86 4752.07 4758.47 4760.85 4773.12 4783.38 4862.77 4868.67 4887.27 4897.09 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.600 8.941 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257895D-56 -56.588557 -130.299967 Total V=0 0.185322D+14 13.267927 30.550532 Vib (Bot) 0.647539D-69 -69.188734 -159.312948 Vib (Bot) 1 0.130342D+01 0.115086 0.264995 Vib (Bot) 2 0.472766D+00 -0.325354 -0.749156 Vib (Bot) 3 0.452600D+00 -0.344285 -0.792747 Vib (Bot) 4 0.390698D+00 -0.408159 -0.939822 Vib (Bot) 5 0.370603D+00 -0.431091 -0.992623 Vib (Bot) 6 0.369990D+00 -0.431809 -0.994278 Vib (Bot) 7 0.334280D+00 -0.475889 -1.095775 Vib (V=0) 0.465318D+01 0.667750 1.537552 Vib (V=0) 1 0.189604D+01 0.277846 0.639765 Vib (V=0) 2 0.118812D+01 0.074860 0.172371 Vib (V=0) 3 0.117442D+01 0.069825 0.160777 Vib (V=0) 4 0.113454D+01 0.054821 0.126230 Vib (V=0) 5 0.112237D+01 0.050137 0.115444 Vib (V=0) 6 0.112201D+01 0.049996 0.115119 Vib (V=0) 7 0.110145D+01 0.041965 0.096629 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136264D+06 5.134380 11.822347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032300 -0.000062589 -0.000025570 2 6 -0.000050700 0.000059601 0.000068009 3 6 -0.000004930 -0.000023077 -0.000046999 4 6 -0.000011509 0.000010408 0.000003137 5 6 0.000011231 -0.000005377 -0.000001682 6 6 0.000012226 0.000013175 0.000000431 7 1 -0.000005816 0.000001953 -0.000001666 8 1 0.000011165 0.000008852 0.000003370 9 1 -0.000006437 -0.000000696 -0.000003096 10 1 -0.000005640 0.000000749 0.000001816 11 1 0.000000797 -0.000002615 0.000002299 12 1 0.000002621 -0.000003125 -0.000000764 13 1 0.000000898 -0.000001606 0.000001149 14 1 0.000005665 0.000000613 -0.000004486 15 1 -0.000000014 0.000002476 0.000004064 16 1 0.000008143 0.000001258 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068009 RMS 0.000020605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066465 RMS 0.000009548 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03117 0.03762 0.03992 Eigenvalues --- 0.04921 0.04996 0.05484 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06912 0.07535 Eigenvalues --- 0.08518 0.08740 0.10152 0.13074 0.13195 Eigenvalues --- 0.14245 0.16301 0.22100 0.38562 0.38611 Eigenvalues --- 0.38963 0.39088 0.39275 0.39610 0.39768 Eigenvalues --- 0.39803 0.39882 0.40184 0.40265 0.48020 Eigenvalues --- 0.48504 0.57777 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R10 R13 1 0.55524 -0.55522 -0.15000 0.14997 -0.14996 R5 D34 D6 D41 D21 1 0.14993 -0.11748 0.11744 -0.11740 0.11736 Angle between quadratic step and forces= 77.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046388 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 -0.00007 0.00000 -0.00014 -0.00014 2.61055 R2 4.04434 -0.00001 0.00000 -0.00036 -0.00036 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61042 0.00005 0.00000 0.00013 0.00013 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04415 -0.00001 0.00000 -0.00017 -0.00017 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61058 0.00000 0.00000 -0.00003 -0.00003 2.61055 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61052 0.00000 0.00000 0.00004 0.00004 2.61055 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80429 0.00002 0.00000 0.00013 0.00013 1.80442 A2 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A3 2.07445 0.00000 0.00000 -0.00007 -0.00007 2.07439 A4 1.76417 -0.00001 0.00000 -0.00011 -0.00011 1.76406 A5 1.59509 -0.00001 0.00000 0.00003 0.00003 1.59512 A6 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A7 2.12382 0.00000 0.00000 -0.00003 -0.00003 2.12379 A8 2.04985 0.00000 0.00000 0.00004 0.00004 2.04989 A9 2.04987 0.00001 0.00000 0.00002 0.00002 2.04989 A10 1.80433 -0.00001 0.00000 0.00009 0.00009 1.80442 A11 2.08818 0.00000 0.00000 -0.00008 -0.00008 2.08810 A12 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A13 1.76386 0.00001 0.00000 0.00020 0.00020 1.76406 A14 1.59523 0.00000 0.00000 -0.00010 -0.00010 1.59512 A15 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A16 1.80442 0.00000 0.00000 0.00000 -0.00001 1.80442 A17 1.59502 0.00000 0.00000 0.00010 0.00010 1.59512 A18 1.76425 0.00000 0.00000 -0.00019 -0.00019 1.76406 A19 2.07443 0.00000 0.00000 -0.00005 -0.00005 2.07439 A20 2.08803 0.00000 0.00000 0.00006 0.00006 2.08810 A21 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A22 2.12383 -0.00001 0.00000 -0.00004 -0.00004 2.12379 A23 2.04987 0.00000 0.00000 0.00002 0.00002 2.04989 A24 2.04987 0.00000 0.00000 0.00002 0.00002 2.04989 A25 1.80437 -0.00001 0.00000 0.00005 0.00005 1.80442 A26 1.59511 0.00001 0.00000 0.00002 0.00002 1.59512 A27 1.76394 0.00000 0.00000 0.00012 0.00012 1.76406 A28 2.07436 0.00000 0.00000 0.00002 0.00002 2.07439 A29 2.08818 0.00000 0.00000 -0.00008 -0.00008 2.08810 A30 2.00169 0.00000 0.00000 -0.00003 -0.00003 2.00165 D1 1.13000 0.00000 0.00000 0.00015 0.00015 1.13015 D2 -1.63805 -0.00001 0.00000 0.00004 0.00004 -1.63801 D3 3.07181 0.00000 0.00000 0.00014 0.00014 3.07194 D4 0.30376 0.00000 0.00000 0.00003 0.00003 0.30379 D5 -0.60105 0.00000 0.00000 0.00005 0.00005 -0.60100 D6 2.91409 -0.00001 0.00000 -0.00005 -0.00005 2.91404 D7 0.00069 0.00000 0.00000 -0.00069 -0.00069 0.00000 D8 -2.09596 0.00000 0.00000 -0.00073 -0.00073 -2.09669 D9 2.17141 0.00000 0.00000 -0.00071 -0.00071 2.17070 D10 -2.16992 0.00000 0.00000 -0.00077 -0.00077 -2.17070 D11 2.01661 0.00000 0.00000 -0.00081 -0.00081 2.01580 D12 0.00080 0.00000 0.00000 -0.00079 -0.00079 0.00000 D13 2.09742 0.00000 0.00000 -0.00073 -0.00073 2.09669 D14 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D15 -2.01505 0.00000 0.00000 -0.00075 -0.00075 -2.01580 D16 -1.13073 0.00000 0.00000 0.00058 0.00058 -1.13015 D17 -3.07224 0.00000 0.00000 0.00030 0.00030 -3.07194 D18 0.60048 0.00000 0.00000 0.00052 0.00052 0.60100 D19 1.63732 0.00001 0.00000 0.00069 0.00069 1.63801 D20 -0.30420 0.00000 0.00000 0.00041 0.00041 -0.30379 D21 -2.91466 0.00000 0.00000 0.00063 0.00062 -2.91404 D22 0.00079 -0.00001 0.00000 -0.00079 -0.00079 0.00000 D23 2.09749 0.00000 0.00000 -0.00081 -0.00081 2.09669 D24 -2.16992 0.00000 0.00000 -0.00077 -0.00077 -2.17070 D25 2.17145 0.00000 0.00000 -0.00075 -0.00075 2.17070 D26 -2.01502 0.00000 0.00000 -0.00077 -0.00077 -2.01580 D27 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D28 -2.09590 0.00000 0.00000 -0.00079 -0.00079 -2.09669 D29 0.00081 0.00000 0.00000 -0.00081 -0.00081 0.00000 D30 2.01658 0.00000 0.00000 -0.00078 -0.00078 2.01580 D31 1.12983 0.00000 0.00000 0.00031 0.00031 1.13015 D32 -1.63829 0.00000 0.00000 0.00029 0.00029 -1.63801 D33 -0.60121 0.00000 0.00000 0.00021 0.00021 -0.60100 D34 2.91385 0.00000 0.00000 0.00018 0.00018 2.91403 D35 3.07184 0.00000 0.00000 0.00011 0.00011 3.07194 D36 0.30371 -0.00001 0.00000 0.00008 0.00008 0.30379 D37 -1.13051 0.00000 0.00000 0.00036 0.00036 -1.13015 D38 0.60058 0.00000 0.00000 0.00042 0.00042 0.60100 D39 -3.07216 0.00000 0.00000 0.00022 0.00022 -3.07194 D40 1.63762 0.00000 0.00000 0.00039 0.00039 1.63801 D41 -2.91448 0.00000 0.00000 0.00044 0.00044 -2.91404 D42 -0.30403 0.00000 0.00000 0.00024 0.00024 -0.30379 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-3.722011D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1402 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.378 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6351 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8573 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0794 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3922 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6885 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6858 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.448 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4491 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3804 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6438 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8524 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0616 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3997 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6884 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3858 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3879 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.084 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8563 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6356 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6845 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6863 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4492 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4489 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3828 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.393 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0663 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8522 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6439 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6882 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7443 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8532 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0015 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.404 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4377 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9648 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0395 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0898 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4125 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3275 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5432 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0456 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1731 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0438 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4539 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7858 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0266 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.405 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8115 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4294 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9977 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.045 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1776 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3275 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4151 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4524 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0425 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.086 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0465 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5414 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7347 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8673 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4466 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9514 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0033 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4012 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7734 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4107 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0218 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8287 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9872 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-281|Freq|RHF|3-21G|C6H10|AM4010|27-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Boat_ts_opt||0, 1|C,-0.9008723302,-0.4801311184,2.5605370528|C,-0.0084074062,-1.433248 424,2.1092465049|C,0.0637231432,-1.7859541364,0.7756082468|C,-1.844905 1307,-2.67590302,0.3947696675|C,-2.4877655123,-2.5881749701,1.61438636 25|C,-2.8098695702,-1.369162847,2.1788284498|H,-0.9743147254,-0.277314 7573,3.6125863445|H,0.3734865259,-2.1359127452,2.8296571201|H,-2.42199 96611,-3.4376373065,2.2721619314|H,-3.088549047,-0.556647931,1.5337197 748|H,-3.2515946535,-1.3369435674,3.1571764299|H,-1.1332926488,0.35447 54838,1.9253836277|H,0.7240400368,-2.5758494916,0.4700385438|H,-0.1094 9734,-1.0322746422,0.0299775621|H,-2.0643757263,-1.9444657676,-0.36077 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,0.00001860,-0.00011362,-0.00125060,0.00086711,-0.00109364,-0.00015882 ,0.00016618,0.00016081,-0.00018861,-0.00013468,0.00009046,-0.00010739, 0.00001866,0.00002328,-0.00056338,0.00103589,0.00009268,-0.00038450,0. 00001060,-0.00023817,0.00511490,-0.01743857,-0.00979343,-0.08961565,0. 32906482,0.00292472,0.00023875,-0.00042409,-0.00095059,0.00114921,0.00 236804,-0.00103268,-0.00381807,-0.00370102,0.03907414,-0.08821123,-0.1 0424011,0.00490545,-0.03182929,-0.00399168,0.00307948,-0.00057848,-0.0 0585718,-0.00015106,-0.00015156,-0.00000089,-0.00003768,0.00005889,-0. 00010515,-0.00188235,-0.00030349,0.00055172,0.00032927,-0.00033292,0.0 0009107,0.00086146,-0.00148740,-0.00028609,-0.00032275,-0.00023933,-0. 00006485,0.00022888,0.00056278,0.00059309,-0.00020541,-0.00006845,0.00 013112,-0.00638853,0.02317080,0.01173114,-0.04043235,0.10183979,0.1032 0489||-0.00003230,0.00006259,0.00002557,0.00005070,-0.00005960,-0.0000 6801,0.00000493,0.00002308,0.00004700,0.00001151,-0.00001041,-0.000003 14,-0.00001123,0.00000538,0.00000168,-0.00001223,-0.00001317,-0.000000 43,0.00000582,-0.00000195,0.00000167,-0.00001117,-0.00000885,-0.000003 37,0.00000644,0.00000070,0.00000310,0.00000564,-0.00000075,-0.00000182 ,-0.00000080,0.00000262,-0.00000230,-0.00000262,0.00000313,0.00000076, -0.00000090,0.00000161,-0.00000115,-0.00000567,-0.00000061,0.00000449, 0.00000001,-0.00000248,-0.00000406,-0.00000814,-0.00000126,0.00000001| ||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:07:39 2012.