Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602710124 A.U. after 11 cycles NFock= 11 Conv=0.24D-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 0.001754981 -0.001250913 -0.000427443 2 6 -0.000286085 0.000479736 0.001318675 3 6 0.001092967 -0.001083506 -0.000184262 4 6 -0.001482473 0.000512763 -0.000717386 5 6 0.000172435 0.000168905 0.001309804 6 6 -0.001393582 0.001217696 -0.001169094 7 1 0.000096641 0.000035929 -0.000106029 8 1 0.000221341 -0.000063045 0.000290044 9 1 -0.000180977 0.000303710 0.000235369 10 1 0.000146411 -0.000129543 -0.000089415 11 1 0.000056148 0.000086975 -0.000103791 12 1 -0.000141861 0.000066054 -0.000151546 13 1 0.000009951 -0.000142763 -0.000006874 14 1 -0.000101680 0.000024539 -0.000120899 15 1 0.000151863 -0.000160571 -0.000074654 16 1 -0.000116081 -0.000065966 -0.000002499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754981 RMS 0.000635651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821983 RMS 0.000359411 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22891 0.00593 0.01394 0.01595 0.02053 Eigenvalues --- 0.02854 0.04131 0.04708 0.05288 0.06066 Eigenvalues --- 0.06241 0.06455 0.06639 0.06688 0.07252 Eigenvalues --- 0.07877 0.08259 0.08283 0.08322 0.08655 Eigenvalues --- 0.09854 0.10024 0.14845 0.14883 0.15887 Eigenvalues --- 0.16120 0.19245 0.29765 0.34430 0.34439 Eigenvalues --- 0.34439 0.34441 0.34441 0.34442 0.34453 Eigenvalues --- 0.34475 0.34598 0.37471 0.38598 0.40428 Eigenvalues --- 0.41490 0.481641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R13 R1 1 0.58973 -0.56895 -0.17385 0.17064 0.16908 R5 D17 D20 D4 D42 1 -0.16726 0.13764 0.13388 0.12810 -0.12683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05380 0.16908 -0.00047 -0.22891 2 R2 -0.58411 -0.56895 0.00001 0.00593 3 R3 0.00422 -0.00486 0.00007 0.01394 4 R4 0.00314 -0.00425 -0.00064 0.01595 5 R5 -0.05358 -0.16726 0.00014 0.02053 6 R6 0.00009 0.01997 -0.00021 0.02854 7 R7 0.58807 0.58973 0.00001 0.04131 8 R8 -0.00400 -0.00670 -0.00025 0.04708 9 R9 -0.00292 -0.00263 0.00000 0.05288 10 R10 -0.05312 -0.17385 0.00027 0.06066 11 R11 -0.00292 -0.00256 0.00007 0.06241 12 R12 -0.00400 -0.00599 -0.00003 0.06455 13 R13 0.05375 0.17064 -0.00001 0.06639 14 R14 0.00009 0.02379 -0.00006 0.06688 15 R15 0.00314 -0.00416 -0.00002 0.07252 16 R16 0.00422 -0.00483 0.00000 0.07877 17 A1 0.10934 0.10708 0.00004 0.08259 18 A2 -0.03784 -0.03121 -0.00008 0.08283 19 A3 -0.00804 -0.02458 -0.00023 0.08322 20 A4 0.03405 -0.00215 -0.00003 0.08655 21 A5 -0.00756 0.01897 0.00021 0.09854 22 A6 -0.02759 -0.01071 0.00023 0.10024 23 A7 -0.00004 -0.04758 0.00012 0.14845 24 A8 -0.00661 0.03067 0.00002 0.14883 25 A9 0.00701 0.01304 -0.00039 0.15887 26 A10 -0.11094 -0.09556 -0.00070 0.16120 27 A11 0.05337 0.04003 -0.00003 0.19245 28 A12 0.02371 0.02710 0.00152 0.29765 29 A13 -0.05179 -0.04220 -0.00005 0.34430 30 A14 -0.00903 -0.00387 0.00000 0.34439 31 A15 0.01437 0.00864 0.00000 0.34439 32 A16 -0.11200 -0.08600 -0.00001 0.34441 33 A17 0.00930 0.00482 0.00000 0.34441 34 A18 -0.03349 -0.03175 0.00000 0.34442 35 A19 0.00844 0.01689 -0.00010 0.34453 36 A20 0.03804 0.02992 -0.00020 0.34475 37 A21 0.02761 0.01436 0.00002 0.34598 38 A22 0.00037 -0.04833 -0.00077 0.37471 39 A23 0.00696 0.01664 0.00050 0.38598 40 A24 -0.00693 0.02876 0.00002 0.40428 41 A25 0.10929 0.10451 -0.00026 0.41490 42 A26 -0.00728 0.01562 -0.00253 0.48164 43 A27 0.03382 0.00557 0.000001000.00000 44 A28 -0.00825 -0.02121 0.000001000.00000 45 A29 -0.03757 -0.03531 0.000001000.00000 46 A30 -0.02760 -0.01068 0.000001000.00000 47 D1 0.05809 0.06279 0.000001000.00000 48 D2 0.05557 0.07033 0.000001000.00000 49 D3 0.15941 0.12056 0.000001000.00000 50 D4 0.15689 0.12810 0.000001000.00000 51 D5 0.00459 -0.01528 0.000001000.00000 52 D6 0.00207 -0.00774 0.000001000.00000 53 D7 -0.00013 0.00133 0.000001000.00000 54 D8 -0.00895 0.00008 0.000001000.00000 55 D9 0.01667 0.00668 0.000001000.00000 56 D10 -0.01686 -0.00636 0.000001000.00000 57 D11 -0.02568 -0.00761 0.000001000.00000 58 D12 -0.00006 -0.00101 0.000001000.00000 59 D13 0.00880 0.00051 0.000001000.00000 60 D14 -0.00002 -0.00074 0.000001000.00000 61 D15 0.02560 0.00586 0.000001000.00000 62 D16 0.05419 0.03696 0.000001000.00000 63 D17 0.17124 0.13764 0.000001000.00000 64 D18 -0.01464 -0.01541 0.000001000.00000 65 D19 0.05379 0.03320 0.000001000.00000 66 D20 0.17085 0.13388 0.000001000.00000 67 D21 -0.01503 -0.01917 0.000001000.00000 68 D22 0.00008 0.00250 0.000001000.00000 69 D23 -0.00869 0.00594 0.000001000.00000 70 D24 0.01740 0.01759 0.000001000.00000 71 D25 -0.00780 -0.00982 0.000001000.00000 72 D26 -0.01657 -0.00638 0.000001000.00000 73 D27 0.00951 0.00527 0.000001000.00000 74 D28 -0.00195 -0.00739 0.000001000.00000 75 D29 -0.01072 -0.00396 0.000001000.00000 76 D30 0.01537 0.00770 0.000001000.00000 77 D31 -0.05393 -0.04112 0.000001000.00000 78 D32 -0.05360 -0.03968 0.000001000.00000 79 D33 -0.00103 -0.00129 0.000001000.00000 80 D34 -0.00069 0.00015 0.000001000.00000 81 D35 -0.15620 -0.12682 0.000001000.00000 82 D36 -0.15586 -0.12539 0.000001000.00000 83 D37 -0.05860 -0.05925 0.000001000.00000 84 D38 -0.00480 0.01451 0.000001000.00000 85 D39 -0.15963 -0.12280 0.000001000.00000 86 D40 -0.05596 -0.06328 0.000001000.00000 87 D41 -0.00217 0.01049 0.000001000.00000 88 D42 -0.15700 -0.12683 0.000001000.00000 RFO step: Lambda0=9.767520774D-07 Lambda=-6.06318278D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00549039 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00087 0.00000 -0.00152 -0.00152 2.61198 R2 4.00546 0.00182 0.00000 0.00749 0.00749 4.01295 R3 2.02992 -0.00007 0.00000 -0.00030 -0.00030 2.02962 R4 2.03074 -0.00013 0.00000 -0.00055 -0.00055 2.03019 R5 2.61379 -0.00041 0.00000 -0.00048 -0.00048 2.61331 R6 2.03438 -0.00022 0.00000 0.00080 0.00080 2.03518 R7 4.00142 0.00151 0.00000 0.00837 0.00837 4.00979 R8 2.02985 -0.00003 0.00000 -0.00008 -0.00008 2.02978 R9 2.03075 -0.00011 0.00000 -0.00033 -0.00033 2.03043 R10 2.61409 -0.00058 0.00000 -0.00101 -0.00101 2.61307 R11 2.03080 -0.00012 0.00000 -0.00038 -0.00038 2.03042 R12 2.02995 -0.00007 0.00000 -0.00022 -0.00022 2.02973 R13 2.61353 -0.00091 0.00000 -0.00173 -0.00173 2.61180 R14 2.03457 -0.00027 0.00000 0.00078 0.00078 2.03534 R15 2.03073 -0.00013 0.00000 -0.00054 -0.00054 2.03019 R16 2.02996 -0.00009 0.00000 -0.00038 -0.00038 2.02958 A1 1.80793 -0.00004 0.00000 0.00203 0.00202 1.80995 A2 2.08777 -0.00008 0.00000 -0.00165 -0.00166 2.08612 A3 2.07080 0.00006 0.00000 0.00097 0.00097 2.07177 A4 1.76369 0.00028 0.00000 0.00180 0.00181 1.76550 A5 1.60445 -0.00032 0.00000 -0.00270 -0.00270 1.60175 A6 1.99912 0.00006 0.00000 0.00006 0.00006 1.99918 A7 2.11473 0.00071 0.00000 0.00130 0.00130 2.11603 A8 2.05177 -0.00038 0.00000 0.00042 0.00042 2.05219 A9 2.05150 -0.00033 0.00000 -0.00011 -0.00011 2.05139 A10 1.80867 -0.00002 0.00000 0.00158 0.00157 1.81024 A11 2.08742 -0.00009 0.00000 -0.00291 -0.00291 2.08451 A12 2.07042 0.00006 0.00000 0.00273 0.00273 2.07314 A13 1.76371 0.00029 0.00000 -0.00096 -0.00095 1.76276 A14 1.60533 -0.00028 0.00000 0.00113 0.00112 1.60646 A15 1.99900 0.00004 0.00000 -0.00060 -0.00060 1.99839 A16 1.80774 0.00008 0.00000 0.00253 0.00253 1.81027 A17 1.60701 -0.00038 0.00000 -0.00021 -0.00022 1.60680 A18 1.76403 0.00025 0.00000 -0.00117 -0.00117 1.76285 A19 2.07033 0.00010 0.00000 0.00231 0.00231 2.07263 A20 2.08701 -0.00012 0.00000 -0.00247 -0.00247 2.08454 A21 1.99901 0.00005 0.00000 -0.00038 -0.00038 1.99863 A22 2.11575 0.00066 0.00000 0.00047 0.00046 2.11622 A23 2.05112 -0.00034 0.00000 0.00053 0.00053 2.05164 A24 2.05092 -0.00032 0.00000 0.00105 0.00105 2.05197 A25 1.80697 0.00005 0.00000 0.00259 0.00259 1.80955 A26 1.60505 -0.00036 0.00000 -0.00303 -0.00303 1.60202 A27 1.76388 0.00025 0.00000 0.00175 0.00175 1.76563 A28 2.07120 0.00007 0.00000 0.00059 0.00059 2.07179 A29 2.08745 -0.00011 0.00000 -0.00141 -0.00141 2.08604 A30 1.99920 0.00006 0.00000 0.00007 0.00007 1.99927 D1 1.12741 -0.00042 0.00000 -0.00507 -0.00507 1.12235 D2 -1.62480 -0.00034 0.00000 -0.00966 -0.00966 -1.63446 D3 3.07107 -0.00013 0.00000 -0.00219 -0.00219 3.06888 D4 0.31885 -0.00006 0.00000 -0.00678 -0.00678 0.31207 D5 -0.61571 -0.00004 0.00000 -0.00340 -0.00340 -0.61910 D6 2.91526 0.00004 0.00000 -0.00799 -0.00799 2.90727 D7 -0.00045 0.00002 0.00000 0.00072 0.00072 0.00028 D8 -2.09716 0.00004 0.00000 0.00055 0.00055 -2.09662 D9 2.17048 0.00002 0.00000 0.00095 0.00096 2.17143 D10 -2.17204 0.00000 0.00000 0.00097 0.00096 -2.17108 D11 2.01443 0.00002 0.00000 0.00079 0.00079 2.01522 D12 -0.00112 0.00001 0.00000 0.00119 0.00120 0.00008 D13 2.09585 -0.00002 0.00000 0.00129 0.00129 2.09714 D14 -0.00087 0.00000 0.00000 0.00112 0.00112 0.00025 D15 -2.01641 -0.00001 0.00000 0.00152 0.00152 -2.01489 D16 -1.12766 0.00040 0.00000 0.00486 0.00486 -1.12280 D17 -3.07168 0.00010 0.00000 0.00635 0.00635 -3.06533 D18 0.61683 0.00008 0.00000 0.00808 0.00808 0.62491 D19 1.62462 0.00031 0.00000 0.00957 0.00956 1.63418 D20 -0.31941 0.00001 0.00000 0.01105 0.01105 -0.30836 D21 -2.91408 -0.00001 0.00000 0.01278 0.01278 -2.90130 D22 0.00023 -0.00002 0.00000 0.00004 0.00004 0.00027 D23 2.09677 -0.00002 0.00000 0.00285 0.00285 2.09962 D24 -2.17059 -0.00003 0.00000 0.00226 0.00226 -2.16833 D25 2.17174 -0.00001 0.00000 -0.00295 -0.00295 2.16879 D26 -2.01491 -0.00001 0.00000 -0.00014 -0.00014 -2.01505 D27 0.00092 -0.00001 0.00000 -0.00073 -0.00073 0.00019 D28 -2.09607 0.00001 0.00000 -0.00343 -0.00343 -2.09950 D29 0.00047 0.00001 0.00000 -0.00062 -0.00062 -0.00015 D30 2.01630 0.00000 0.00000 -0.00122 -0.00122 2.01509 D31 1.12828 -0.00042 0.00000 -0.00532 -0.00532 1.12296 D32 -1.62322 -0.00034 0.00000 -0.01141 -0.01140 -1.63463 D33 -0.61762 -0.00005 0.00000 -0.00737 -0.00737 -0.62499 D34 2.91406 0.00003 0.00000 -0.01345 -0.01345 2.90061 D35 3.07184 -0.00011 0.00000 -0.00619 -0.00619 3.06565 D36 0.32034 -0.00003 0.00000 -0.01228 -0.01228 0.30806 D37 -1.12775 0.00043 0.00000 0.00485 0.00485 -1.12290 D38 0.61565 0.00006 0.00000 0.00299 0.00299 0.61864 D39 -3.07080 0.00014 0.00000 0.00153 0.00153 -3.06927 D40 1.62379 0.00034 0.00000 0.01083 0.01083 1.63462 D41 -2.91600 -0.00003 0.00000 0.00897 0.00897 -2.90703 D42 -0.31926 0.00005 0.00000 0.00750 0.00750 -0.31175 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.023986 0.001800 NO RMS Displacement 0.005491 0.001200 NO Predicted change in Energy=-2.988745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713270 -2.496937 1.037085 2 6 0 0.202074 -2.091488 0.084073 3 6 0 0.732683 -0.814495 0.096814 4 6 0 -0.947395 0.432109 -0.257768 5 6 0 -1.997360 -0.459388 -0.379754 6 6 0 -2.394570 -1.249075 0.682710 7 1 0 -1.158438 -3.471517 0.962551 8 1 0 0.222701 -2.629934 -0.848406 9 1 0 -2.257455 -0.790090 -1.371235 10 1 0 -2.343937 -0.841820 1.675566 11 1 0 -3.168874 -1.979325 0.538888 12 1 0 -0.609919 -2.129118 2.041184 13 1 0 1.387284 -0.506956 -0.697310 14 1 0 0.929365 -0.345425 1.043250 15 1 0 -0.811762 0.946291 0.675862 16 1 0 -0.617479 0.980331 -1.120479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382200 0.000000 3 C 2.409460 1.382902 0.000000 4 C 3.211039 2.794043 2.121889 0.000000 5 C 2.794267 2.777840 2.793985 1.382777 0.000000 6 C 2.123561 2.794743 3.211206 2.409397 1.382103 7 H 1.074028 2.127721 3.374256 4.095365 3.402719 8 H 2.109219 1.076971 2.109345 3.330779 3.139996 9 H 3.331343 3.140198 3.331169 2.109464 1.077056 10 H 2.409595 3.252183 3.458150 2.703887 2.119130 11 H 2.558538 3.403341 4.095657 3.374114 2.127571 12 H 1.074331 2.119206 2.703959 3.458173 3.251758 13 H 3.373496 2.127445 1.074111 2.554559 3.399842 14 H 2.706897 2.120780 1.074455 2.412351 3.256324 15 H 3.463525 3.256713 2.412670 1.074451 2.120353 16 H 4.093367 3.399807 2.554631 1.074087 2.127330 6 7 8 9 10 6 C 0.000000 7 H 2.558434 0.000000 8 H 3.331845 2.428039 0.000000 9 H 2.109066 3.720813 3.132020 0.000000 10 H 1.074329 2.971381 4.019380 3.048468 0.000000 11 H 1.074010 2.539288 3.721647 2.427661 1.807339 12 H 2.409337 1.807306 3.048575 4.018953 2.190349 13 H 4.093607 4.245522 2.426132 3.717320 4.434489 14 H 3.463397 3.760038 3.049052 4.022846 3.370570 15 H 2.706466 4.440653 4.022796 3.048878 2.558185 16 H 3.373395 4.944755 3.716711 2.426271 3.757494 11 12 13 14 15 11 H 0.000000 12 H 2.971125 0.000000 13 H 4.945163 3.757603 0.000000 14 H 4.440673 2.558678 1.807023 0.000000 15 H 3.759517 3.370903 2.972093 2.198870 0.000000 16 H 4.245312 4.434506 2.531832 2.971882 1.807137 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 -1.060957 1.205405 0.178624 2 6 0 -1.389068 0.001067 -0.414999 3 6 0 -1.061711 -1.204055 0.179085 4 6 0 1.060178 -1.205312 0.178734 5 6 0 1.388772 -0.000532 -0.415071 6 6 0 1.062604 1.204084 0.178836 7 1 0 -1.268129 2.123952 -0.337988 8 1 0 -1.566088 0.000627 -1.477322 9 1 0 1.565931 -0.000703 -1.477457 10 1 0 1.096083 1.276975 1.250167 11 1 0 1.271158 2.122374 -0.337638 12 1 0 -1.094266 1.278605 1.249941 13 1 0 -1.267262 -2.121570 -0.340175 14 1 0 -1.099887 -1.280066 1.250168 15 1 0 1.098983 -1.281208 1.249798 16 1 0 1.264570 -2.122932 -0.340745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5426893 3.7864030 2.3943441 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1805014515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2_retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 0.000107 0.000219 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602739809 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.001386339 -0.001603471 -0.000047230 2 6 -0.000610853 0.000632382 0.000490788 3 6 0.001219200 -0.000586279 -0.000680255 4 6 -0.000660590 0.000867327 -0.001046494 5 6 0.000469222 -0.000308963 0.000588948 6 6 -0.001811714 0.000757675 -0.000693606 7 1 -0.000084617 -0.000067884 0.000019278 8 1 -0.000139500 0.000302777 0.000427205 9 1 0.000254236 0.000067614 0.000541373 10 1 0.000298720 -0.000133969 0.000099445 11 1 -0.000050374 -0.000112699 0.000037695 12 1 -0.000213105 0.000252647 -0.000015641 13 1 0.000209479 -0.000007223 0.000072962 14 1 -0.000515072 0.000135769 0.000019786 15 1 0.000314187 -0.000416311 0.000176681 16 1 -0.000065557 0.000220611 0.000009064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811714 RMS 0.000589612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089624 RMS 0.000283549 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22939 0.00589 0.01310 0.01397 0.02044 Eigenvalues --- 0.02867 0.04128 0.04624 0.05289 0.06051 Eigenvalues --- 0.06235 0.06458 0.06659 0.06690 0.07334 Eigenvalues --- 0.07876 0.08203 0.08278 0.08313 0.08666 Eigenvalues --- 0.09849 0.10041 0.14873 0.14909 0.15884 Eigenvalues --- 0.16000 0.19259 0.27423 0.34429 0.34439 Eigenvalues --- 0.34439 0.34441 0.34442 0.34442 0.34453 Eigenvalues --- 0.34476 0.34598 0.36864 0.38512 0.40431 Eigenvalues --- 0.41498 0.457021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 1 0.57966 -0.57770 0.17368 -0.17147 -0.17001 R5 D4 D42 D17 D39 1 0.16724 -0.13970 0.13958 -0.12876 0.12584 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05381 -0.17001 0.00072 -0.22939 2 R2 -0.58402 0.57966 0.00002 0.00589 3 R3 0.00424 0.00483 -0.00032 0.01310 4 R4 0.00316 0.00402 -0.00006 0.01397 5 R5 -0.05352 0.16724 0.00000 0.02044 6 R6 0.00010 -0.01987 0.00043 0.02867 7 R7 0.58840 -0.57770 -0.00001 0.04128 8 R8 -0.00398 0.00698 -0.00001 0.04624 9 R9 -0.00291 0.00277 -0.00001 0.05289 10 R10 -0.05307 0.17368 -0.00007 0.06051 11 R11 -0.00291 0.00260 0.00000 0.06235 12 R12 -0.00398 0.00617 0.00005 0.06458 13 R13 0.05375 -0.17147 0.00003 0.06659 14 R14 0.00010 -0.02380 0.00004 0.06690 15 R15 0.00316 0.00390 0.00016 0.07334 16 R16 0.00424 0.00478 -0.00005 0.07876 17 A1 0.10928 -0.10567 0.00028 0.08203 18 A2 -0.03806 0.02955 -0.00012 0.08278 19 A3 -0.00801 0.02690 -0.00018 0.08313 20 A4 0.03419 0.00388 -0.00004 0.08666 21 A5 -0.00760 -0.02407 -0.00002 0.09849 22 A6 -0.02758 0.01122 -0.00005 0.10041 23 A7 -0.00001 0.05309 -0.00006 0.14873 24 A8 -0.00657 -0.03138 0.00003 0.14909 25 A9 0.00698 -0.01499 0.00028 0.15884 26 A10 -0.11118 0.09632 0.00003 0.16000 27 A11 0.05337 -0.04445 -0.00003 0.19259 28 A12 0.02393 -0.02293 0.00179 0.27423 29 A13 -0.05210 0.04168 0.00004 0.34429 30 A14 -0.00853 0.00691 0.00000 0.34439 31 A15 0.01443 -0.01005 -0.00001 0.34439 32 A16 -0.11224 0.08801 0.00000 0.34441 33 A17 0.00975 -0.00495 0.00000 0.34442 34 A18 -0.03373 0.03035 -0.00002 0.34442 35 A19 0.00858 -0.01295 -0.00001 0.34453 36 A20 0.03808 -0.03320 0.00015 0.34476 37 A21 0.02762 -0.01526 0.00000 0.34598 38 A22 0.00043 0.05249 -0.00146 0.36864 39 A23 0.00692 -0.01768 -0.00010 0.38512 40 A24 -0.00691 -0.02851 0.00029 0.40431 41 A25 0.10923 -0.10229 0.00032 0.41498 42 A26 -0.00730 -0.02131 -0.00069 0.45702 43 A27 0.03394 -0.00411 0.000001000.00000 44 A28 -0.00820 0.02286 0.000001000.00000 45 A29 -0.03784 0.03432 0.000001000.00000 46 A30 -0.02760 0.01117 0.000001000.00000 47 D1 0.05826 -0.06890 0.000001000.00000 48 D2 0.05562 -0.08438 0.000001000.00000 49 D3 0.15948 -0.12422 0.000001000.00000 50 D4 0.15685 -0.13970 0.000001000.00000 51 D5 0.00473 0.01371 0.000001000.00000 52 D6 0.00210 -0.00177 0.000001000.00000 53 D7 -0.00013 -0.00029 0.000001000.00000 54 D8 -0.00876 0.00037 0.000001000.00000 55 D9 0.01693 -0.00560 0.000001000.00000 56 D10 -0.01711 0.00825 0.000001000.00000 57 D11 -0.02575 0.00892 0.000001000.00000 58 D12 -0.00005 0.00294 0.000001000.00000 59 D13 0.00861 0.00185 0.000001000.00000 60 D14 -0.00002 0.00251 0.000001000.00000 61 D15 0.02567 -0.00346 0.000001000.00000 62 D16 0.05375 -0.03078 0.000001000.00000 63 D17 0.17082 -0.12876 0.000001000.00000 64 D18 -0.01504 0.02748 0.000001000.00000 65 D19 0.05352 -0.01878 0.000001000.00000 66 D20 0.17059 -0.11676 0.000001000.00000 67 D21 -0.01527 0.03949 0.000001000.00000 68 D22 0.00004 -0.00241 0.000001000.00000 69 D23 -0.00871 -0.00123 0.000001000.00000 70 D24 0.01746 -0.01404 0.000001000.00000 71 D25 -0.00790 0.00496 0.000001000.00000 72 D26 -0.01664 0.00614 0.000001000.00000 73 D27 0.00952 -0.00667 0.000001000.00000 74 D28 -0.00194 0.00174 0.000001000.00000 75 D29 -0.01068 0.00292 0.000001000.00000 76 D30 0.01548 -0.00989 0.000001000.00000 77 D31 -0.05349 0.03404 0.000001000.00000 78 D32 -0.05331 0.02259 0.000001000.00000 79 D33 -0.00062 -0.00848 0.000001000.00000 80 D34 -0.00043 -0.01993 0.000001000.00000 81 D35 -0.15581 0.11752 0.000001000.00000 82 D36 -0.15563 0.10607 0.000001000.00000 83 D37 -0.05874 0.06528 0.000001000.00000 84 D38 -0.00495 -0.01341 0.000001000.00000 85 D39 -0.15969 0.12584 0.000001000.00000 86 D40 -0.05600 0.07902 0.000001000.00000 87 D41 -0.00221 0.00033 0.000001000.00000 88 D42 -0.15696 0.13958 0.000001000.00000 RFO step: Lambda0=2.246603268D-06 Lambda=-3.63688935D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225152 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61198 -0.00009 0.00000 0.00064 0.00064 2.61262 R2 4.01295 0.00107 0.00000 0.00418 0.00418 4.01712 R3 2.02962 0.00010 0.00000 0.00018 0.00018 2.02980 R4 2.03019 0.00005 0.00000 0.00005 0.00005 2.03024 R5 2.61331 0.00005 0.00000 -0.00067 -0.00067 2.61264 R6 2.03518 -0.00052 0.00000 -0.00081 -0.00081 2.03437 R7 4.00979 0.00052 0.00000 0.01006 0.01006 4.01985 R8 2.02978 0.00007 0.00000 0.00015 0.00015 2.02993 R9 2.03043 -0.00002 0.00000 -0.00010 -0.00010 2.03032 R10 2.61307 0.00016 0.00000 -0.00041 -0.00041 2.61266 R11 2.03042 -0.00001 0.00000 -0.00009 -0.00009 2.03033 R12 2.02973 0.00009 0.00000 0.00018 0.00018 2.02991 R13 2.61180 -0.00001 0.00000 0.00085 0.00085 2.61265 R14 2.03534 -0.00058 0.00000 -0.00090 -0.00090 2.03445 R15 2.03019 0.00006 0.00000 0.00006 0.00006 2.03025 R16 2.02958 0.00011 0.00000 0.00021 0.00021 2.02979 A1 1.80995 -0.00028 0.00000 -0.00228 -0.00227 1.80768 A2 2.08612 0.00010 0.00000 0.00082 0.00081 2.08693 A3 2.07177 0.00005 0.00000 0.00115 0.00114 2.07291 A4 1.76550 0.00017 0.00000 -0.00076 -0.00077 1.76473 A5 1.60175 -0.00019 0.00000 -0.00201 -0.00202 1.59973 A6 1.99918 0.00001 0.00000 0.00071 0.00070 1.99989 A7 2.11603 0.00109 0.00000 0.00494 0.00493 2.12095 A8 2.05219 -0.00052 0.00000 -0.00075 -0.00076 2.05143 A9 2.05139 -0.00051 0.00000 -0.00114 -0.00116 2.05023 A10 1.81024 -0.00016 0.00000 -0.00334 -0.00333 1.80691 A11 2.08451 0.00010 0.00000 0.00117 0.00116 2.08567 A12 2.07314 -0.00004 0.00000 0.00133 0.00132 2.07446 A13 1.76276 0.00022 0.00000 -0.00117 -0.00117 1.76159 A14 1.60646 -0.00028 0.00000 -0.00146 -0.00146 1.60500 A15 1.99839 0.00005 0.00000 0.00069 0.00069 1.99908 A16 1.81027 -0.00020 0.00000 -0.00299 -0.00298 1.80728 A17 1.60680 -0.00030 0.00000 -0.00255 -0.00255 1.60425 A18 1.76285 0.00024 0.00000 -0.00114 -0.00115 1.76171 A19 2.07263 0.00001 0.00000 0.00107 0.00106 2.07369 A20 2.08454 0.00010 0.00000 0.00165 0.00164 2.08618 A21 1.99863 0.00003 0.00000 0.00080 0.00079 1.99943 A22 2.11622 0.00106 0.00000 0.00424 0.00423 2.12044 A23 2.05164 -0.00053 0.00000 -0.00063 -0.00065 2.05100 A24 2.05197 -0.00048 0.00000 -0.00017 -0.00019 2.05178 A25 1.80955 -0.00026 0.00000 -0.00197 -0.00197 1.80759 A26 1.60202 -0.00021 0.00000 -0.00237 -0.00238 1.59965 A27 1.76563 0.00016 0.00000 -0.00085 -0.00085 1.76478 A28 2.07179 0.00006 0.00000 0.00065 0.00064 2.07243 A29 2.08604 0.00010 0.00000 0.00140 0.00140 2.08743 A30 1.99927 0.00000 0.00000 0.00064 0.00064 1.99991 D1 1.12235 -0.00015 0.00000 0.00291 0.00292 1.12526 D2 -1.63446 -0.00019 0.00000 -0.00562 -0.00563 -1.64009 D3 3.06888 -0.00008 0.00000 0.00075 0.00075 3.06963 D4 0.31207 -0.00013 0.00000 -0.00779 -0.00779 0.30428 D5 -0.61910 0.00023 0.00000 0.00628 0.00628 -0.61282 D6 2.90727 0.00018 0.00000 -0.00226 -0.00226 2.90502 D7 0.00028 0.00000 0.00000 0.00093 0.00093 0.00121 D8 -2.09662 0.00005 0.00000 0.00132 0.00131 -2.09530 D9 2.17143 0.00007 0.00000 0.00132 0.00132 2.17275 D10 -2.17108 -0.00007 0.00000 0.00128 0.00128 -2.16980 D11 2.01522 -0.00002 0.00000 0.00167 0.00167 2.01688 D12 0.00008 0.00001 0.00000 0.00167 0.00167 0.00175 D13 2.09714 -0.00005 0.00000 0.00112 0.00112 2.09826 D14 0.00025 0.00000 0.00000 0.00151 0.00151 0.00176 D15 -2.01489 0.00002 0.00000 0.00151 0.00151 -2.01338 D16 -1.12280 0.00010 0.00000 -0.00300 -0.00300 -1.12580 D17 -3.06533 -0.00011 0.00000 0.00023 0.00023 -3.06510 D18 0.62491 -0.00034 0.00000 -0.00629 -0.00630 0.61861 D19 1.63418 0.00015 0.00000 0.00562 0.00562 1.63980 D20 -0.30836 -0.00006 0.00000 0.00885 0.00885 -0.29951 D21 -2.90130 -0.00030 0.00000 0.00232 0.00232 -2.89898 D22 0.00027 -0.00002 0.00000 0.00033 0.00033 0.00060 D23 2.09962 -0.00013 0.00000 0.00012 0.00012 2.09974 D24 -2.16833 -0.00015 0.00000 0.00020 0.00020 -2.16813 D25 2.16879 0.00012 0.00000 -0.00022 -0.00022 2.16857 D26 -2.01505 0.00001 0.00000 -0.00043 -0.00043 -2.01547 D27 0.00019 -0.00001 0.00000 -0.00035 -0.00035 -0.00016 D28 -2.09950 0.00013 0.00000 0.00000 -0.00001 -2.09950 D29 -0.00015 0.00002 0.00000 -0.00021 -0.00021 -0.00036 D30 2.01509 0.00001 0.00000 -0.00013 -0.00013 2.01495 D31 1.12296 -0.00012 0.00000 0.00237 0.00237 1.12533 D32 -1.63463 -0.00015 0.00000 -0.00754 -0.00754 -1.64217 D33 -0.62499 0.00036 0.00000 0.00684 0.00684 -0.61815 D34 2.90061 0.00033 0.00000 -0.00307 -0.00307 2.89753 D35 3.06565 0.00008 0.00000 -0.00036 -0.00036 3.06529 D36 0.30806 0.00005 0.00000 -0.01027 -0.01027 0.29779 D37 -1.12290 0.00017 0.00000 -0.00351 -0.00351 -1.12641 D38 0.61864 -0.00022 0.00000 -0.00729 -0.00730 0.61134 D39 -3.06927 0.00010 0.00000 -0.00174 -0.00174 -3.07102 D40 1.63462 0.00019 0.00000 0.00631 0.00631 1.64093 D41 -2.90703 -0.00020 0.00000 0.00253 0.00253 -2.90450 D42 -0.31175 0.00012 0.00000 0.00808 0.00808 -0.30367 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.005879 0.001800 NO RMS Displacement 0.002253 0.001200 NO Predicted change in Energy=-1.709390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713427 -2.498959 1.037853 2 6 0 0.201031 -2.089733 0.085114 3 6 0 0.735706 -0.814813 0.097015 4 6 0 -0.948694 0.434528 -0.259340 5 6 0 -1.996012 -0.460074 -0.378884 6 6 0 -2.396298 -1.249540 0.683174 7 1 0 -1.159058 -3.473243 0.960886 8 1 0 0.225109 -2.629644 -0.845940 9 1 0 -2.259842 -0.787370 -1.369995 10 1 0 -2.343898 -0.844182 1.676751 11 1 0 -3.170079 -1.980423 0.538929 12 1 0 -0.613031 -2.131455 2.042397 13 1 0 1.389007 -0.507754 -0.698475 14 1 0 0.931668 -0.343498 1.042423 15 1 0 -0.810495 0.948280 0.674096 16 1 0 -0.618042 0.981042 -1.122969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382538 0.000000 3 C 2.412780 1.382548 0.000000 4 C 3.216117 2.795069 2.127215 0.000000 5 C 2.794499 2.774542 2.795461 1.382563 0.000000 6 C 2.125771 2.794587 3.215900 2.412462 1.382553 7 H 1.074123 2.128595 3.376929 4.099254 3.402156 8 H 2.108698 1.076544 2.107957 3.333326 3.139834 9 H 3.334467 3.141557 3.335592 2.108483 1.076582 10 H 2.409340 3.249826 3.461270 2.707424 2.119953 11 H 2.559872 3.403274 4.099889 3.376948 2.128914 12 H 1.074359 2.120234 2.708716 3.463370 3.250962 13 H 3.376383 2.127899 1.074193 2.558433 3.400407 14 H 2.711525 2.121228 1.074400 2.415714 3.256534 15 H 3.467737 3.255703 2.415006 1.074403 2.120773 16 H 4.097397 3.400001 2.558533 1.074180 2.128211 6 7 8 9 10 6 C 0.000000 7 H 2.559832 0.000000 8 H 3.333864 2.427386 0.000000 9 H 2.108962 3.722720 3.137449 0.000000 10 H 1.074363 2.971241 4.018911 3.048435 0.000000 11 H 1.074121 2.539835 3.723796 2.428147 1.807832 12 H 2.409419 1.807818 3.048469 4.020319 2.187846 13 H 4.097283 4.247380 2.424628 3.720648 4.437281 14 H 3.467755 3.764716 3.048213 4.025235 3.373780 15 H 2.710215 4.444503 4.022999 3.048179 2.563116 16 H 3.376365 4.947303 3.718159 2.425657 3.761444 11 12 13 14 15 11 H 0.000000 12 H 2.970138 0.000000 13 H 4.948251 3.762570 0.000000 14 H 4.444925 2.565703 1.807446 0.000000 15 H 3.763404 3.375797 2.973515 2.199883 0.000000 16 H 4.247950 4.439280 2.534749 2.974043 1.807638 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 -1.062579 1.206878 0.177854 2 6 0 -1.387259 0.000393 -0.414080 3 6 0 -1.064000 -1.205901 0.179044 4 6 0 1.063215 -1.206503 0.178361 5 6 0 1.387282 -0.000133 -0.414201 6 6 0 1.063191 1.205959 0.178893 7 1 0 -1.268937 2.124441 -0.341024 8 1 0 -1.567792 -0.000677 -1.475378 9 1 0 1.569658 -0.000321 -1.475224 10 1 0 1.093690 1.279489 1.250303 11 1 0 1.270897 2.124238 -0.338173 12 1 0 -1.094154 1.282315 1.249096 13 1 0 -1.268130 -2.122939 -0.341787 14 1 0 -1.100415 -1.283379 1.250027 15 1 0 1.099468 -1.283620 1.249379 16 1 0 1.266618 -2.123707 -0.342434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344820 3.7843770 2.3904961 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0763315329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2_retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000088 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602759476 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.001059623 -0.000622463 -0.000294253 2 6 0.000447167 0.000088173 0.000772296 3 6 0.000718879 -0.000956666 -0.000343658 4 6 -0.000968096 0.000244510 -0.000623289 5 6 -0.000366143 0.000659034 0.000610927 6 6 -0.000717303 0.000755869 -0.000699259 7 1 0.000137677 -0.000010817 -0.000000429 8 1 -0.000405806 0.000245188 0.000048137 9 1 0.000400281 -0.000312233 0.000231150 10 1 0.000125606 -0.000042119 0.000003700 11 1 -0.000031286 0.000125362 -0.000068657 12 1 -0.000053054 0.000121835 -0.000048235 13 1 0.000156176 -0.000168948 0.000152810 14 1 -0.000567534 0.000169025 0.000021005 15 1 0.000329507 -0.000422496 0.000169480 16 1 -0.000265694 0.000126745 0.000068275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059623 RMS 0.000440261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001068154 RMS 0.000234583 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22874 0.00551 0.00965 0.01425 0.02025 Eigenvalues --- 0.02165 0.04105 0.04669 0.05283 0.06044 Eigenvalues --- 0.06248 0.06451 0.06645 0.06799 0.07358 Eigenvalues --- 0.07873 0.08088 0.08277 0.08342 0.08668 Eigenvalues --- 0.09829 0.10053 0.14943 0.14965 0.15928 Eigenvalues --- 0.16718 0.19262 0.25133 0.34430 0.34439 Eigenvalues --- 0.34439 0.34441 0.34442 0.34442 0.34456 Eigenvalues --- 0.34488 0.34598 0.36203 0.38497 0.40426 Eigenvalues --- 0.41523 0.454931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 1 0.59742 -0.55932 0.17356 -0.17197 -0.17062 R5 D42 D4 D17 D39 1 0.16716 0.14611 -0.14561 -0.12962 0.12433 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05385 -0.17062 0.00029 -0.22874 2 R2 -0.58373 0.59742 0.00013 0.00551 3 R3 0.00426 0.00466 0.00036 0.00965 4 R4 0.00318 0.00378 -0.00005 0.01425 5 R5 -0.05348 0.16716 -0.00013 0.02025 6 R6 0.00012 -0.01970 -0.00046 0.02165 7 R7 0.58884 -0.55932 -0.00001 0.04105 8 R8 -0.00396 0.00699 -0.00003 0.04669 9 R9 -0.00289 0.00268 -0.00001 0.05283 10 R10 -0.05302 0.17356 0.00016 0.06044 11 R11 -0.00289 0.00247 0.00002 0.06248 12 R12 -0.00396 0.00613 -0.00001 0.06451 13 R13 0.05378 -0.17197 0.00001 0.06645 14 R14 0.00012 -0.02361 -0.00012 0.06799 15 R15 0.00318 0.00365 0.00011 0.07358 16 R16 0.00426 0.00460 -0.00005 0.07873 17 A1 0.10905 -0.11115 -0.00032 0.08088 18 A2 -0.03774 0.03064 -0.00003 0.08277 19 A3 -0.00771 0.02917 0.00011 0.08342 20 A4 0.03430 -0.00039 0.00001 0.08668 21 A5 -0.00757 -0.02654 0.00004 0.09829 22 A6 -0.02740 0.01368 0.00013 0.10053 23 A7 -0.00002 0.05626 0.00009 0.14943 24 A8 -0.00657 -0.03167 -0.00002 0.14965 25 A9 0.00704 -0.01567 0.00008 0.15928 26 A10 -0.11140 0.09077 0.00100 0.16718 27 A11 0.05291 -0.04348 0.00002 0.19262 28 A12 0.02345 -0.01898 0.00086 0.25133 29 A13 -0.05208 0.03725 -0.00001 0.34430 30 A14 -0.00803 0.00636 0.00000 0.34439 31 A15 0.01413 -0.00837 0.00000 0.34439 32 A16 -0.11246 0.08326 0.00000 0.34441 33 A17 0.01013 -0.00725 0.00000 0.34442 34 A18 -0.03374 0.02560 0.00000 0.34442 35 A19 0.00816 -0.00951 0.00006 0.34456 36 A20 0.03772 -0.03153 -0.00008 0.34488 37 A21 0.02736 -0.01331 0.00002 0.34598 38 A22 0.00050 0.05486 -0.00044 0.36203 39 A23 0.00695 -0.01776 -0.00014 0.38497 40 A24 -0.00696 -0.02832 0.00005 0.40426 41 A25 0.10899 -0.10720 -0.00002 0.41523 42 A26 -0.00722 -0.02441 -0.00148 0.45493 43 A27 0.03399 -0.00824 0.000001000.00000 44 A28 -0.00786 0.02466 0.000001000.00000 45 A29 -0.03756 0.03586 0.000001000.00000 46 A30 -0.02742 0.01355 0.000001000.00000 47 D1 0.05852 -0.05917 0.000001000.00000 48 D2 0.05572 -0.08162 0.000001000.00000 49 D3 0.15988 -0.12316 0.000001000.00000 50 D4 0.15707 -0.14561 0.000001000.00000 51 D5 0.00495 0.02898 0.000001000.00000 52 D6 0.00215 0.00653 0.000001000.00000 53 D7 -0.00013 0.00025 0.000001000.00000 54 D8 -0.00869 0.00033 0.000001000.00000 55 D9 0.01687 -0.00690 0.000001000.00000 56 D10 -0.01705 0.01138 0.000001000.00000 57 D11 -0.02561 0.01146 0.000001000.00000 58 D12 -0.00005 0.00423 0.000001000.00000 59 D13 0.00853 0.00352 0.000001000.00000 60 D14 -0.00003 0.00360 0.000001000.00000 61 D15 0.02553 -0.00363 0.000001000.00000 62 D16 0.05305 -0.04051 0.000001000.00000 63 D17 0.17053 -0.12962 0.000001000.00000 64 D18 -0.01555 0.01521 0.000001000.00000 65 D19 0.05305 -0.02138 0.000001000.00000 66 D20 0.17054 -0.11048 0.000001000.00000 67 D21 -0.01555 0.03434 0.000001000.00000 68 D22 -0.00002 -0.00217 0.000001000.00000 69 D23 -0.00865 0.00067 0.000001000.00000 70 D24 0.01741 -0.01136 0.000001000.00000 71 D25 -0.00792 0.00167 0.000001000.00000 72 D26 -0.01655 0.00452 0.000001000.00000 73 D27 0.00952 -0.00751 0.000001000.00000 74 D28 -0.00202 -0.00062 0.000001000.00000 75 D29 -0.01064 0.00222 0.000001000.00000 76 D30 0.01542 -0.00980 0.000001000.00000 77 D31 -0.05279 0.04289 0.000001000.00000 78 D32 -0.05283 0.02329 0.000001000.00000 79 D33 -0.00011 0.00477 0.000001000.00000 80 D34 -0.00015 -0.01483 0.000001000.00000 81 D35 -0.15556 0.11802 0.000001000.00000 82 D36 -0.15560 0.09842 0.000001000.00000 83 D37 -0.05898 0.05578 0.000001000.00000 84 D38 -0.00517 -0.02892 0.000001000.00000 85 D39 -0.16009 0.12433 0.000001000.00000 86 D40 -0.05609 0.07756 0.000001000.00000 87 D41 -0.00228 -0.00714 0.000001000.00000 88 D42 -0.15720 0.14611 0.000001000.00000 RFO step: Lambda0=3.681105170D-07 Lambda=-4.45542444D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406812 RMS(Int)= 0.00001468 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000940 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61262 -0.00060 0.00000 -0.00189 -0.00189 2.61072 R2 4.01712 0.00107 0.00000 0.01904 0.01904 4.03617 R3 2.02980 -0.00005 0.00000 -0.00043 -0.00043 2.02937 R4 2.03024 -0.00001 0.00000 -0.00015 -0.00015 2.03009 R5 2.61264 -0.00056 0.00000 -0.00285 -0.00285 2.60979 R6 2.03437 -0.00017 0.00000 0.00029 0.00029 2.03467 R7 4.01985 0.00083 0.00000 0.02338 0.02338 4.04323 R8 2.02993 -0.00007 0.00000 -0.00052 -0.00052 2.02942 R9 2.03032 -0.00001 0.00000 -0.00017 -0.00017 2.03015 R10 2.61266 -0.00057 0.00000 -0.00269 -0.00269 2.60998 R11 2.03033 -0.00001 0.00000 -0.00018 -0.00018 2.03015 R12 2.02991 -0.00007 0.00000 -0.00054 -0.00054 2.02937 R13 2.61265 -0.00063 0.00000 -0.00211 -0.00210 2.61054 R14 2.03445 -0.00022 0.00000 0.00020 0.00020 2.03465 R15 2.03025 -0.00001 0.00000 -0.00015 -0.00015 2.03011 R16 2.02979 -0.00005 0.00000 -0.00045 -0.00045 2.02934 A1 1.80768 0.00003 0.00000 -0.00177 -0.00177 1.80591 A2 2.08693 -0.00006 0.00000 -0.00094 -0.00095 2.08598 A3 2.07291 0.00001 0.00000 0.00252 0.00251 2.07543 A4 1.76473 0.00016 0.00000 -0.00200 -0.00201 1.76273 A5 1.59973 -0.00017 0.00000 -0.00306 -0.00305 1.59668 A6 1.99989 0.00004 0.00000 0.00209 0.00208 2.00197 A7 2.12095 0.00014 0.00000 0.00058 0.00056 2.12152 A8 2.05143 -0.00014 0.00000 0.00090 0.00089 2.05231 A9 2.05023 -0.00005 0.00000 0.00157 0.00156 2.05179 A10 1.80691 0.00010 0.00000 -0.00270 -0.00270 1.80421 A11 2.08567 -0.00004 0.00000 0.00031 0.00028 2.08595 A12 2.07446 -0.00001 0.00000 0.00335 0.00333 2.07779 A13 1.76159 0.00019 0.00000 -0.00317 -0.00317 1.75841 A14 1.60500 -0.00041 0.00000 -0.00649 -0.00648 1.59851 A15 1.99908 0.00010 0.00000 0.00283 0.00280 2.00188 A16 1.80728 0.00008 0.00000 -0.00201 -0.00201 1.80527 A17 1.60425 -0.00040 0.00000 -0.00792 -0.00791 1.59633 A18 1.76171 0.00021 0.00000 -0.00264 -0.00264 1.75907 A19 2.07369 0.00003 0.00000 0.00264 0.00261 2.07630 A20 2.08618 -0.00006 0.00000 0.00113 0.00111 2.08729 A21 1.99943 0.00008 0.00000 0.00273 0.00270 2.00213 A22 2.12044 0.00014 0.00000 -0.00080 -0.00082 2.11962 A23 2.05100 -0.00008 0.00000 0.00265 0.00263 2.05362 A24 2.05178 -0.00012 0.00000 0.00171 0.00170 2.05347 A25 1.80759 0.00007 0.00000 -0.00137 -0.00137 1.80621 A26 1.59965 -0.00018 0.00000 -0.00333 -0.00334 1.59631 A27 1.76478 0.00014 0.00000 -0.00228 -0.00228 1.76250 A28 2.07243 0.00001 0.00000 0.00089 0.00089 2.07331 A29 2.08743 -0.00007 0.00000 0.00069 0.00068 2.08811 A30 1.99991 0.00005 0.00000 0.00206 0.00205 2.00196 D1 1.12526 -0.00023 0.00000 0.00282 0.00282 1.12808 D2 -1.64009 -0.00007 0.00000 -0.00662 -0.00661 -1.64670 D3 3.06963 -0.00004 0.00000 -0.00138 -0.00138 3.06825 D4 0.30428 0.00012 0.00000 -0.01081 -0.01081 0.29347 D5 -0.61282 -0.00005 0.00000 0.00666 0.00666 -0.60616 D6 2.90502 0.00011 0.00000 -0.00277 -0.00277 2.90225 D7 0.00121 -0.00001 0.00000 0.00331 0.00331 0.00452 D8 -2.09530 0.00002 0.00000 0.00360 0.00360 -2.09170 D9 2.17275 0.00000 0.00000 0.00254 0.00254 2.17529 D10 -2.16980 -0.00002 0.00000 0.00592 0.00592 -2.16388 D11 2.01688 0.00002 0.00000 0.00621 0.00621 2.02309 D12 0.00175 -0.00001 0.00000 0.00515 0.00515 0.00690 D13 2.09826 -0.00005 0.00000 0.00473 0.00473 2.10300 D14 0.00176 -0.00001 0.00000 0.00502 0.00502 0.00678 D15 -2.01338 -0.00004 0.00000 0.00396 0.00396 -2.00942 D16 -1.12580 0.00021 0.00000 -0.00486 -0.00486 -1.13066 D17 -3.06510 -0.00007 0.00000 0.00083 0.00083 -3.06427 D18 0.61861 -0.00022 0.00000 -0.01308 -0.01309 0.60552 D19 1.63980 0.00004 0.00000 0.00442 0.00443 1.64423 D20 -0.29951 -0.00025 0.00000 0.01011 0.01012 -0.28938 D21 -2.89898 -0.00040 0.00000 -0.00379 -0.00380 -2.90278 D22 0.00060 -0.00001 0.00000 0.00179 0.00178 0.00238 D23 2.09974 -0.00009 0.00000 0.00181 0.00182 2.10156 D24 -2.16813 -0.00007 0.00000 0.00246 0.00246 -2.16567 D25 2.16857 0.00006 0.00000 -0.00029 -0.00029 2.16827 D26 -2.01547 -0.00001 0.00000 -0.00026 -0.00026 -2.01574 D27 -0.00016 0.00001 0.00000 0.00038 0.00039 0.00022 D28 -2.09950 0.00010 0.00000 0.00071 0.00070 -2.09880 D29 -0.00036 0.00002 0.00000 0.00074 0.00074 0.00038 D30 2.01495 0.00004 0.00000 0.00138 0.00138 2.01634 D31 1.12533 -0.00021 0.00000 0.00308 0.00308 1.12841 D32 -1.64217 -0.00001 0.00000 -0.00797 -0.00797 -1.65014 D33 -0.61815 0.00020 0.00000 0.01283 0.01284 -0.60531 D34 2.89753 0.00041 0.00000 0.00177 0.00178 2.89932 D35 3.06529 0.00008 0.00000 -0.00107 -0.00108 3.06421 D36 0.29779 0.00028 0.00000 -0.01213 -0.01214 0.28565 D37 -1.12641 0.00024 0.00000 -0.00593 -0.00592 -1.13233 D38 0.61134 0.00007 0.00000 -0.01041 -0.01041 0.60094 D39 -3.07102 0.00005 0.00000 -0.00244 -0.00244 -3.07345 D40 1.64093 0.00004 0.00000 0.00532 0.00532 1.64625 D41 -2.90450 -0.00013 0.00000 0.00084 0.00084 -2.90366 D42 -0.30367 -0.00014 0.00000 0.00881 0.00881 -0.29486 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.014407 0.001800 NO RMS Displacement 0.004071 0.001200 NO Predicted change in Energy=-2.213655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708988 -2.501880 1.037952 2 6 0 0.203491 -2.091033 0.085467 3 6 0 0.739949 -0.818526 0.100036 4 6 0 -0.954462 0.437023 -0.261073 5 6 0 -1.998394 -0.459347 -0.380547 6 6 0 -2.398951 -1.245009 0.682779 7 1 0 -1.156580 -3.474691 0.956989 8 1 0 0.231687 -2.632906 -0.844512 9 1 0 -2.267466 -0.784183 -1.371174 10 1 0 -2.341081 -0.839932 1.676084 11 1 0 -3.171966 -1.976805 0.540852 12 1 0 -0.611854 -2.134571 2.042801 13 1 0 1.391307 -0.509791 -0.696030 14 1 0 0.928743 -0.342811 1.044594 15 1 0 -0.810718 0.946605 0.673701 16 1 0 -0.621070 0.981019 -1.124886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381536 0.000000 3 C 2.410972 1.381041 0.000000 4 C 3.222557 2.802145 2.139587 0.000000 5 C 2.801187 2.779904 2.803300 1.381140 0.000000 6 C 2.135848 2.800936 3.220896 2.409697 1.381439 7 H 1.073897 2.126935 3.374374 4.101956 3.404403 8 H 2.108485 1.076700 2.107718 3.342427 3.148473 9 H 3.344132 3.152029 3.348160 2.108944 1.076689 10 H 2.415163 3.251179 3.460799 2.702944 2.119436 11 H 2.566919 3.407951 4.103536 3.374459 2.128127 12 H 1.074277 2.120811 2.708077 3.469627 3.255992 13 H 3.374367 2.126493 1.073921 2.566764 3.404725 14 H 2.709942 2.121838 1.074308 2.420614 3.257720 15 H 3.469161 3.256054 2.418542 1.074309 2.121017 16 H 4.100754 3.403287 2.567327 1.073896 2.127373 6 7 8 9 10 6 C 0.000000 7 H 2.567131 0.000000 8 H 3.343521 2.425138 0.000000 9 H 2.109116 3.727364 3.152921 0.000000 10 H 1.074286 2.976928 4.023344 3.048656 0.000000 11 H 1.073881 2.545313 3.732901 2.428231 1.808756 12 H 2.415511 1.808766 3.049012 4.027383 2.191072 13 H 4.099722 4.244389 2.423713 3.730648 4.434709 14 H 3.466759 3.763631 3.049449 4.030694 3.367144 15 H 2.706611 4.443842 4.025479 3.049468 2.557049 16 H 3.373976 4.947154 3.723743 2.426358 3.757623 11 12 13 14 15 11 H 0.000000 12 H 2.972358 0.000000 13 H 4.950300 3.762148 0.000000 14 H 4.442916 2.565201 1.808761 0.000000 15 H 3.760248 3.377517 2.974251 2.196789 0.000000 16 H 4.246230 4.443110 2.540885 2.976758 1.808885 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 -1.069594 1.204774 0.176891 2 6 0 -1.389832 -0.002005 -0.414525 3 6 0 -1.068348 -1.206195 0.180326 4 6 0 1.071236 -1.203903 0.177591 5 6 0 1.390069 0.002169 -0.415098 6 6 0 1.066251 1.205787 0.180571 7 1 0 -1.273979 2.120643 -0.345282 8 1 0 -1.574539 -0.003999 -1.475261 9 1 0 1.578372 0.003891 -1.475192 10 1 0 1.091778 1.276137 1.252247 11 1 0 1.271307 2.125454 -0.334583 12 1 0 -1.099281 1.282358 1.247952 13 1 0 -1.268337 -2.123739 -0.340657 14 1 0 -1.096669 -1.282839 1.251523 15 1 0 1.100117 -1.280896 1.248748 16 1 0 1.272544 -2.120766 -0.344033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5404421 3.7602949 2.3830305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8998893896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2_retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000092 -0.000727 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602775151 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000651583 -0.000518474 -0.000138172 2 6 0.000821567 0.000182132 0.000557005 3 6 0.000550461 -0.000234108 -0.000904569 4 6 -0.000046051 0.000161424 -0.000880928 5 6 -0.000340261 0.001098755 0.000308653 6 6 -0.000234709 -0.000750563 0.000065798 7 1 0.000115318 -0.000180686 0.000286415 8 1 -0.000544710 0.000486878 0.000103117 9 1 0.000682788 -0.000369229 0.000347039 10 1 0.000004911 -0.000065489 -0.000011701 11 1 -0.000209522 0.000095057 0.000075974 12 1 -0.000003125 0.000078678 -0.000092290 13 1 0.000404659 -0.000011141 0.000223427 14 1 -0.000421525 -0.000039325 -0.000029464 15 1 0.000114042 -0.000324825 0.000022421 16 1 -0.000242261 0.000390916 0.000067274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098755 RMS 0.000407082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825465 RMS 0.000231185 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22907 0.00480 0.01256 0.01470 0.01666 Eigenvalues --- 0.02036 0.04091 0.04819 0.05269 0.06139 Eigenvalues --- 0.06271 0.06444 0.06621 0.06769 0.07339 Eigenvalues --- 0.07872 0.08052 0.08283 0.08350 0.08677 Eigenvalues --- 0.09815 0.10059 0.14991 0.15014 0.15889 Eigenvalues --- 0.16890 0.19234 0.24952 0.34429 0.34439 Eigenvalues --- 0.34439 0.34441 0.34442 0.34442 0.34470 Eigenvalues --- 0.34489 0.34598 0.36189 0.38521 0.40446 Eigenvalues --- 0.41594 0.455401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R13 R1 1 0.59184 -0.56693 0.17431 -0.17196 -0.17066 R5 D42 D4 D17 D39 1 0.16803 0.13694 -0.13517 -0.13242 0.12457 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05396 -0.17066 -0.00026 -0.22907 2 R2 -0.58336 0.59184 -0.00004 0.00480 3 R3 0.00428 0.00457 -0.00017 0.01256 4 R4 0.00320 0.00387 -0.00018 0.01470 5 R5 -0.05348 0.16803 0.00028 0.01666 6 R6 0.00013 -0.01938 0.00003 0.02036 7 R7 0.58894 -0.56693 0.00001 0.04091 8 R8 -0.00394 0.00698 -0.00025 0.04819 9 R9 -0.00287 0.00287 0.00002 0.05269 10 R10 -0.05300 0.17431 -0.00017 0.06139 11 R11 -0.00287 0.00267 -0.00004 0.06271 12 R12 -0.00394 0.00614 0.00007 0.06444 13 R13 0.05383 -0.17196 0.00004 0.06621 14 R14 0.00013 -0.02316 0.00017 0.06769 15 R15 0.00320 0.00369 0.00006 0.07339 16 R16 0.00428 0.00457 -0.00002 0.07872 17 A1 0.10894 -0.11238 -0.00012 0.08052 18 A2 -0.03724 0.03155 0.00004 0.08283 19 A3 -0.00737 0.02773 -0.00013 0.08350 20 A4 0.03434 -0.00210 -0.00006 0.08677 21 A5 -0.00748 -0.02440 -0.00007 0.09815 22 A6 -0.02717 0.01358 0.00001 0.10059 23 A7 -0.00015 0.05334 -0.00004 0.14991 24 A8 -0.00660 -0.03163 0.00006 0.15014 25 A9 0.00724 -0.01568 0.00007 0.15889 26 A10 -0.11168 0.09034 -0.00018 0.16890 27 A11 0.05215 -0.04184 -0.00005 0.19234 28 A12 0.02244 -0.01940 0.00160 0.24952 29 A13 -0.05188 0.03636 -0.00002 0.34429 30 A14 -0.00755 0.00821 0.00000 0.34439 31 A15 0.01343 -0.00809 0.00001 0.34439 32 A16 -0.11269 0.08233 0.00000 0.34441 33 A17 0.01035 -0.00390 0.00000 0.34442 34 A18 -0.03352 0.02452 -0.00002 0.34442 35 A19 0.00735 -0.00986 -0.00019 0.34470 36 A20 0.03709 -0.03058 0.00005 0.34489 37 A21 0.02686 -0.01318 0.00000 0.34598 38 A22 0.00069 0.05275 -0.00092 0.36189 39 A23 0.00701 -0.01835 -0.00004 0.38521 40 A24 -0.00717 -0.02896 0.00043 0.40446 41 A25 0.10884 -0.10866 0.00072 0.41594 42 A26 -0.00701 -0.02241 0.00034 0.45540 43 A27 0.03391 -0.00933 0.000001000.00000 44 A28 -0.00742 0.02428 0.000001000.00000 45 A29 -0.03717 0.03566 0.000001000.00000 46 A30 -0.02719 0.01342 0.000001000.00000 47 D1 0.05908 -0.05443 0.000001000.00000 48 D2 0.05613 -0.06892 0.000001000.00000 49 D3 0.16031 -0.12068 0.000001000.00000 50 D4 0.15736 -0.13517 0.000001000.00000 51 D5 0.00515 0.03270 0.000001000.00000 52 D6 0.00220 0.01821 0.000001000.00000 53 D7 -0.00009 -0.00232 0.000001000.00000 54 D8 -0.00866 -0.00277 0.000001000.00000 55 D9 0.01672 -0.01031 0.000001000.00000 56 D10 -0.01689 0.00852 0.000001000.00000 57 D11 -0.02545 0.00807 0.000001000.00000 58 D12 -0.00008 0.00053 0.000001000.00000 59 D13 0.00852 0.00039 0.000001000.00000 60 D14 -0.00005 -0.00005 0.000001000.00000 61 D15 0.02533 -0.00760 0.000001000.00000 62 D16 0.05280 -0.04405 0.000001000.00000 63 D17 0.17043 -0.13242 0.000001000.00000 64 D18 -0.01602 0.01371 0.000001000.00000 65 D19 0.05297 -0.03277 0.000001000.00000 66 D20 0.17060 -0.12114 0.000001000.00000 67 D21 -0.01585 0.02499 0.000001000.00000 68 D22 -0.00019 -0.00319 0.000001000.00000 69 D23 -0.00856 -0.00068 0.000001000.00000 70 D24 0.01729 -0.01214 0.000001000.00000 71 D25 -0.00800 0.00117 0.000001000.00000 72 D26 -0.01637 0.00368 0.000001000.00000 73 D27 0.00948 -0.00777 0.000001000.00000 74 D28 -0.00221 -0.00087 0.000001000.00000 75 D29 -0.01058 0.00164 0.000001000.00000 76 D30 0.01527 -0.00982 0.000001000.00000 77 D31 -0.05258 0.04745 0.000001000.00000 78 D32 -0.05276 0.03719 0.000001000.00000 79 D33 0.00028 0.00597 0.000001000.00000 80 D34 0.00010 -0.00430 0.000001000.00000 81 D35 -0.15552 0.12105 0.000001000.00000 82 D36 -0.15570 0.11079 0.000001000.00000 83 D37 -0.05948 0.05356 0.000001000.00000 84 D38 -0.00538 -0.02977 0.000001000.00000 85 D39 -0.16052 0.12457 0.000001000.00000 86 D40 -0.05648 0.06593 0.000001000.00000 87 D41 -0.00238 -0.01740 0.000001000.00000 88 D42 -0.15752 0.13694 0.000001000.00000 RFO step: Lambda0=2.862219663D-07 Lambda=-2.74928893D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293489 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 0.00058 0.00000 0.00071 0.00071 2.61144 R2 4.03617 -0.00004 0.00000 0.00133 0.00133 4.03750 R3 2.02937 0.00009 0.00000 0.00013 0.00013 2.02950 R4 2.03009 -0.00006 0.00000 -0.00010 -0.00010 2.02999 R5 2.60979 0.00004 0.00000 0.00035 0.00035 2.61014 R6 2.03467 -0.00035 0.00000 -0.00044 -0.00044 2.03423 R7 4.04323 0.00040 0.00000 0.00113 0.00113 4.04436 R8 2.02942 0.00008 0.00000 0.00010 0.00010 2.02951 R9 2.03015 -0.00012 0.00000 -0.00021 -0.00021 2.02994 R10 2.60998 0.00002 0.00000 0.00033 0.00033 2.61031 R11 2.03015 -0.00012 0.00000 -0.00021 -0.00021 2.02994 R12 2.02937 0.00007 0.00000 0.00009 0.00009 2.02946 R13 2.61054 0.00062 0.00000 0.00081 0.00081 2.61135 R14 2.03465 -0.00038 0.00000 -0.00045 -0.00045 2.03420 R15 2.03011 -0.00004 0.00000 -0.00006 -0.00006 2.03005 R16 2.02934 0.00008 0.00000 0.00010 0.00010 2.02944 A1 1.80591 -0.00013 0.00000 -0.00168 -0.00168 1.80423 A2 2.08598 0.00008 0.00000 0.00133 0.00133 2.08731 A3 2.07543 -0.00005 0.00000 -0.00042 -0.00042 2.07500 A4 1.76273 0.00020 0.00000 -0.00093 -0.00093 1.76179 A5 1.59668 -0.00001 0.00000 0.00061 0.00061 1.59729 A6 2.00197 -0.00006 0.00000 0.00012 0.00012 2.00208 A7 2.12152 0.00083 0.00000 0.00121 0.00121 2.12273 A8 2.05231 -0.00043 0.00000 -0.00127 -0.00127 2.05104 A9 2.05179 -0.00042 0.00000 -0.00103 -0.00104 2.05075 A10 1.80421 -0.00016 0.00000 -0.00154 -0.00154 1.80266 A11 2.08595 0.00014 0.00000 0.00171 0.00171 2.08767 A12 2.07779 -0.00013 0.00000 -0.00122 -0.00122 2.07656 A13 1.75841 0.00028 0.00000 0.00078 0.00078 1.75919 A14 1.59851 -0.00015 0.00000 -0.00046 -0.00046 1.59806 A15 2.00188 0.00000 0.00000 0.00007 0.00007 2.00195 A16 1.80527 -0.00018 0.00000 -0.00166 -0.00166 1.80361 A17 1.59633 -0.00011 0.00000 -0.00004 -0.00005 1.59629 A18 1.75907 0.00030 0.00000 0.00070 0.00070 1.75977 A19 2.07630 -0.00009 0.00000 -0.00079 -0.00079 2.07551 A20 2.08729 0.00009 0.00000 0.00123 0.00123 2.08852 A21 2.00213 -0.00002 0.00000 0.00005 0.00005 2.00218 A22 2.11962 0.00083 0.00000 0.00160 0.00160 2.12122 A23 2.05362 -0.00047 0.00000 -0.00162 -0.00163 2.05200 A24 2.05347 -0.00039 0.00000 -0.00151 -0.00152 2.05195 A25 1.80621 -0.00013 0.00000 -0.00169 -0.00168 1.80453 A26 1.59631 0.00001 0.00000 0.00076 0.00076 1.59707 A27 1.76250 0.00016 0.00000 -0.00110 -0.00110 1.76140 A28 2.07331 -0.00003 0.00000 0.00011 0.00011 2.07343 A29 2.08811 0.00006 0.00000 0.00080 0.00080 2.08891 A30 2.00196 -0.00006 0.00000 0.00016 0.00015 2.00211 D1 1.12808 -0.00013 0.00000 0.00325 0.00325 1.13133 D2 -1.64670 0.00004 0.00000 0.00684 0.00685 -1.63986 D3 3.06825 0.00006 0.00000 0.00155 0.00155 3.06980 D4 0.29347 0.00022 0.00000 0.00514 0.00514 0.29861 D5 -0.60616 -0.00002 0.00000 0.00368 0.00368 -0.60248 D6 2.90225 0.00015 0.00000 0.00727 0.00727 2.90952 D7 0.00452 -0.00002 0.00000 -0.00114 -0.00113 0.00339 D8 -2.09170 0.00003 0.00000 -0.00119 -0.00119 -2.09289 D9 2.17529 0.00007 0.00000 -0.00139 -0.00139 2.17391 D10 -2.16388 -0.00013 0.00000 -0.00154 -0.00154 -2.16541 D11 2.02309 -0.00008 0.00000 -0.00159 -0.00159 2.02150 D12 0.00690 -0.00005 0.00000 -0.00179 -0.00179 0.00510 D13 2.10300 -0.00009 0.00000 -0.00168 -0.00168 2.10131 D14 0.00678 -0.00004 0.00000 -0.00174 -0.00174 0.00504 D15 -2.00942 -0.00001 0.00000 -0.00194 -0.00194 -2.01135 D16 -1.13066 0.00016 0.00000 -0.00247 -0.00247 -1.13313 D17 -3.06427 -0.00015 0.00000 -0.00317 -0.00317 -3.06744 D18 0.60552 -0.00015 0.00000 -0.00435 -0.00435 0.60117 D19 1.64423 -0.00001 0.00000 -0.00611 -0.00611 1.63812 D20 -0.28938 -0.00032 0.00000 -0.00681 -0.00681 -0.29619 D21 -2.90278 -0.00032 0.00000 -0.00799 -0.00799 -2.91076 D22 0.00238 -0.00002 0.00000 -0.00060 -0.00060 0.00179 D23 2.10156 -0.00017 0.00000 -0.00172 -0.00172 2.09984 D24 -2.16567 -0.00018 0.00000 -0.00159 -0.00159 -2.16726 D25 2.16827 0.00018 0.00000 0.00101 0.00101 2.16928 D26 -2.01574 0.00003 0.00000 -0.00011 -0.00011 -2.01585 D27 0.00022 0.00003 0.00000 0.00002 0.00002 0.00024 D28 -2.09880 0.00019 0.00000 0.00108 0.00108 -2.09772 D29 0.00038 0.00003 0.00000 -0.00004 -0.00004 0.00033 D30 2.01634 0.00003 0.00000 0.00008 0.00008 2.01642 D31 1.12841 -0.00014 0.00000 0.00287 0.00288 1.13129 D32 -1.65014 0.00007 0.00000 0.00796 0.00796 -1.64218 D33 -0.60531 0.00012 0.00000 0.00419 0.00419 -0.60112 D34 2.89932 0.00033 0.00000 0.00928 0.00928 2.90859 D35 3.06421 0.00015 0.00000 0.00317 0.00317 3.06738 D36 0.28565 0.00036 0.00000 0.00826 0.00826 0.29391 D37 -1.13233 0.00013 0.00000 -0.00201 -0.00201 -1.13435 D38 0.60094 0.00006 0.00000 -0.00208 -0.00208 0.59886 D39 -3.07345 -0.00001 0.00000 0.00016 0.00016 -3.07329 D40 1.64625 -0.00009 0.00000 -0.00712 -0.00712 1.63913 D41 -2.90366 -0.00017 0.00000 -0.00719 -0.00719 -2.91085 D42 -0.29486 -0.00023 0.00000 -0.00495 -0.00495 -0.29981 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.014743 0.001800 NO RMS Displacement 0.002935 0.001200 NO Predicted change in Energy=-1.361277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708978 -2.502065 1.038749 2 6 0 0.201862 -2.090132 0.084618 3 6 0 0.740653 -0.818408 0.099090 4 6 0 -0.954148 0.437880 -0.261164 5 6 0 -1.996927 -0.460143 -0.380331 6 6 0 -2.399773 -1.245252 0.683095 7 1 0 -1.157476 -3.474623 0.958882 8 1 0 0.223885 -2.628707 -0.847172 9 1 0 -2.259674 -0.789978 -1.370746 10 1 0 -2.343045 -0.839898 1.676319 11 1 0 -3.171708 -1.978169 0.540695 12 1 0 -0.610688 -2.133982 2.043144 13 1 0 1.392857 -0.509262 -0.696192 14 1 0 0.928703 -0.343595 1.044126 15 1 0 -0.810743 0.946211 0.674216 16 1 0 -0.621154 0.983283 -1.124298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381913 0.000000 3 C 2.412279 1.381227 0.000000 4 C 3.223842 2.801208 2.140185 0.000000 5 C 2.800365 2.776277 2.802238 1.381315 0.000000 6 C 2.136552 2.800089 3.222659 2.411304 1.381867 7 H 1.073965 2.128134 3.376036 4.103356 3.403713 8 H 2.107835 1.076467 2.107046 3.336933 3.138888 9 H 3.337898 3.141281 3.341136 2.107891 1.076452 10 H 2.416499 3.251638 3.463712 2.704734 2.119863 11 H 2.566625 3.406101 4.104465 3.376069 2.129038 12 H 1.074223 2.120845 2.708543 3.470198 3.255246 13 H 3.376239 2.127741 1.073972 2.568026 3.404822 14 H 2.709432 2.121165 1.074198 2.420664 3.256067 15 H 3.468984 3.254593 2.418983 1.074198 2.120597 16 H 4.102942 3.403632 2.568518 1.073942 2.128313 6 7 8 9 10 6 C 0.000000 7 H 2.566993 0.000000 8 H 3.337551 2.426018 0.000000 9 H 2.108356 3.721469 3.134186 0.000000 10 H 1.074254 2.976922 4.019573 3.048614 0.000000 11 H 1.073932 2.543892 3.725511 2.428417 1.808863 12 H 2.416692 1.808845 3.048802 4.022456 2.193234 13 H 4.102213 4.246980 2.425147 3.724890 4.437915 14 H 3.467287 3.763343 3.048854 4.024502 3.369024 15 H 2.706955 4.443539 4.020587 3.048872 2.557801 16 H 3.375874 4.949768 3.719861 2.426920 3.759302 11 12 13 14 15 11 H 0.000000 12 H 2.973291 0.000000 13 H 4.952053 3.762695 0.000000 14 H 4.442820 2.563835 1.808754 0.000000 15 H 3.760849 3.376623 2.975277 2.196840 0.000000 16 H 4.248262 4.444113 2.543069 2.977368 1.808859 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 -1.069493 1.205650 0.177479 2 6 0 -1.387986 -0.001572 -0.414857 3 6 0 -1.069067 -1.206627 0.180053 4 6 0 1.071117 -1.204940 0.178005 5 6 0 1.388289 0.001488 -0.415263 6 6 0 1.067057 1.206360 0.180261 7 1 0 -1.272999 2.122267 -0.343864 8 1 0 -1.565738 -0.003032 -1.476546 9 1 0 1.568443 0.002693 -1.476532 10 1 0 1.093859 1.277392 1.251829 11 1 0 1.270878 2.125803 -0.335888 12 1 0 -1.099368 1.282061 1.248564 13 1 0 -1.269980 -2.124709 -0.339731 14 1 0 -1.097260 -1.281772 1.251249 15 1 0 1.099579 -1.280401 1.249171 16 1 0 1.273087 -2.122453 -0.342311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357148 3.7638378 2.3834502 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8954907195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2_retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000035 0.000158 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602792902 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 -0.000441309 -0.000038629 -0.000390480 2 6 0.000738764 0.000132582 0.000632593 3 6 0.000229412 -0.000511798 -0.000572975 4 6 -0.000351773 -0.000117487 -0.000576045 5 6 -0.000292214 0.000945257 0.000433594 6 6 0.000218218 -0.000459464 -0.000173713 7 1 0.000194649 -0.000095882 0.000161388 8 1 -0.000248752 0.000199821 0.000033602 9 1 0.000303619 -0.000184596 0.000145904 10 1 -0.000066379 -0.000011856 0.000013456 11 1 -0.000155382 0.000173525 -0.000013359 12 1 0.000046492 0.000016190 -0.000003547 13 1 0.000217954 -0.000106896 0.000157873 14 1 -0.000245127 0.000014743 0.000042897 15 1 0.000081141 -0.000144705 0.000065071 16 1 -0.000229313 0.000189194 0.000043740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945257 RMS 0.000307325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547827 RMS 0.000143204 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 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 --- -0.22950 0.00509 0.01345 0.01577 0.01788 Eigenvalues --- 0.02042 0.04085 0.04687 0.05268 0.06091 Eigenvalues --- 0.06274 0.06437 0.06609 0.06801 0.07350 Eigenvalues --- 0.07871 0.08011 0.08278 0.08356 0.08673 Eigenvalues --- 0.09804 0.10077 0.14976 0.14996 0.15862 Eigenvalues --- 0.16950 0.19234 0.24433 0.34428 0.34439 Eigenvalues --- 0.34439 0.34441 0.34442 0.34442 0.34474 Eigenvalues --- 0.34494 0.34598 0.36142 0.38514 0.40438 Eigenvalues --- 0.41585 0.455951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 1 0.58113 -0.57807 0.17551 -0.17155 -0.17024 R5 D42 D4 D39 D17 1 0.16928 0.14274 -0.14026 0.12625 -0.12608 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05394 -0.17024 -0.00036 -0.22950 2 R2 -0.58347 0.58113 -0.00004 0.00509 3 R3 0.00427 0.00472 0.00011 0.01345 4 R4 0.00319 0.00391 0.00017 0.01577 5 R5 -0.05350 0.16928 0.00018 0.01788 6 R6 0.00013 -0.01908 0.00000 0.02042 7 R7 0.58881 -0.57807 0.00001 0.04085 8 R8 -0.00395 0.00726 -0.00011 0.04687 9 R9 -0.00287 0.00311 0.00000 0.05268 10 R10 -0.05302 0.17551 -0.00005 0.06091 11 R11 -0.00287 0.00289 -0.00001 0.06274 12 R12 -0.00395 0.00640 0.00002 0.06437 13 R13 0.05384 -0.17155 0.00001 0.06609 14 R14 0.00013 -0.02285 0.00005 0.06801 15 R15 0.00319 0.00371 0.00004 0.07350 16 R16 0.00427 0.00473 -0.00002 0.07871 17 A1 0.10897 -0.10860 -0.00010 0.08011 18 A2 -0.03708 0.02960 0.00001 0.08278 19 A3 -0.00727 0.02750 -0.00003 0.08356 20 A4 0.03429 0.00048 0.00002 0.08673 21 A5 -0.00751 -0.02483 -0.00004 0.09804 22 A6 -0.02712 0.01238 -0.00002 0.10077 23 A7 -0.00013 0.05256 0.00003 0.14976 24 A8 -0.00660 -0.03035 0.00002 0.14996 25 A9 0.00720 -0.01537 -0.00005 0.15862 26 A10 -0.11155 0.09412 0.00045 0.16950 27 A11 0.05210 -0.04519 0.00000 0.19234 28 A12 0.02231 -0.01816 0.00090 0.24433 29 A13 -0.05176 0.03606 0.00000 0.34428 30 A14 -0.00772 0.01262 0.00000 0.34439 31 A15 0.01339 -0.00972 0.00000 0.34439 32 A16 -0.11259 0.08627 0.00000 0.34441 33 A17 0.01024 -0.00013 0.00000 0.34442 34 A18 -0.03347 0.02405 0.00000 0.34442 35 A19 0.00723 -0.00905 0.00002 0.34474 36 A20 0.03707 -0.03342 -0.00002 0.34494 37 A21 0.02684 -0.01464 0.00000 0.34598 38 A22 0.00060 0.05180 -0.00040 0.36142 39 A23 0.00702 -0.01749 -0.00007 0.38514 40 A24 -0.00710 -0.02748 0.00022 0.40438 41 A25 0.10890 -0.10493 0.00033 0.41585 42 A26 -0.00709 -0.02299 -0.00047 0.45595 43 A27 0.03390 -0.00649 0.000001000.00000 44 A28 -0.00737 0.02382 0.000001000.00000 45 A29 -0.03696 0.03393 0.000001000.00000 46 A30 -0.02713 0.01217 0.000001000.00000 47 D1 0.05888 -0.06207 0.000001000.00000 48 D2 0.05598 -0.07883 0.000001000.00000 49 D3 0.16027 -0.12350 0.000001000.00000 50 D4 0.15737 -0.14026 0.000001000.00000 51 D5 0.00503 0.02332 0.000001000.00000 52 D6 0.00213 0.00655 0.000001000.00000 53 D7 -0.00010 -0.00172 0.000001000.00000 54 D8 -0.00871 -0.00218 0.000001000.00000 55 D9 0.01661 -0.00868 0.000001000.00000 56 D10 -0.01678 0.00847 0.000001000.00000 57 D11 -0.02539 0.00801 0.000001000.00000 58 D12 -0.00007 0.00151 0.000001000.00000 59 D13 0.00856 0.00135 0.000001000.00000 60 D14 -0.00004 0.00089 0.000001000.00000 61 D15 0.02527 -0.00561 0.000001000.00000 62 D16 0.05291 -0.03678 0.000001000.00000 63 D17 0.17064 -0.12608 0.000001000.00000 64 D18 -0.01586 0.02872 0.000001000.00000 65 D19 0.05302 -0.02306 0.000001000.00000 66 D20 0.17075 -0.11235 0.000001000.00000 67 D21 -0.01575 0.04245 0.000001000.00000 68 D22 -0.00013 -0.00304 0.000001000.00000 69 D23 -0.00850 0.00195 0.000001000.00000 70 D24 0.01730 -0.01021 0.000001000.00000 71 D25 -0.00794 -0.00097 0.000001000.00000 72 D26 -0.01632 0.00403 0.000001000.00000 73 D27 0.00949 -0.00814 0.000001000.00000 74 D28 -0.00222 -0.00373 0.000001000.00000 75 D29 -0.01060 0.00126 0.000001000.00000 76 D30 0.01521 -0.01090 0.000001000.00000 77 D31 -0.05268 0.04012 0.000001000.00000 78 D32 -0.05281 0.02564 0.000001000.00000 79 D33 0.00013 -0.00836 0.000001000.00000 80 D34 0.00000 -0.02284 0.000001000.00000 81 D35 -0.15568 0.11470 0.000001000.00000 82 D36 -0.15581 0.10021 0.000001000.00000 83 D37 -0.05930 0.06054 0.000001000.00000 84 D38 -0.00526 -0.02143 0.000001000.00000 85 D39 -0.16050 0.12625 0.000001000.00000 86 D40 -0.05633 0.07703 0.000001000.00000 87 D41 -0.00229 -0.00494 0.000001000.00000 88 D42 -0.15753 0.14274 0.000001000.00000 RFO step: Lambda0=5.647523031D-07 Lambda=-1.14672686D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164895 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 0.00003 0.00000 -0.00061 -0.00061 2.61083 R2 4.03750 0.00008 0.00000 0.00519 0.00519 4.04268 R3 2.02950 -0.00001 0.00000 -0.00012 -0.00012 2.02938 R4 2.02999 0.00001 0.00000 0.00008 0.00008 2.03007 R5 2.61014 -0.00034 0.00000 -0.00046 -0.00046 2.60968 R6 2.03423 -0.00013 0.00000 -0.00003 -0.00003 2.03420 R7 4.04436 0.00055 0.00000 0.00366 0.00366 4.04803 R8 2.02951 -0.00002 0.00000 -0.00014 -0.00014 2.02938 R9 2.02994 0.00000 0.00000 0.00010 0.00010 2.03004 R10 2.61031 -0.00035 0.00000 -0.00050 -0.00050 2.60981 R11 2.02994 0.00000 0.00000 0.00008 0.00008 2.03002 R12 2.02946 -0.00001 0.00000 -0.00010 -0.00010 2.02935 R13 2.61135 0.00005 0.00000 -0.00055 -0.00055 2.61080 R14 2.03420 -0.00015 0.00000 -0.00004 -0.00004 2.03416 R15 2.03005 0.00000 0.00000 0.00005 0.00005 2.03010 R16 2.02944 0.00000 0.00000 -0.00010 -0.00010 2.02934 A1 1.80423 0.00005 0.00000 -0.00081 -0.00081 1.80342 A2 2.08731 -0.00004 0.00000 0.00039 0.00039 2.08770 A3 2.07500 -0.00003 0.00000 0.00002 0.00002 2.07503 A4 1.76179 0.00020 0.00000 0.00002 0.00002 1.76182 A5 1.59729 -0.00008 0.00000 -0.00070 -0.00070 1.59659 A6 2.00208 -0.00002 0.00000 0.00035 0.00035 2.00243 A7 2.12273 0.00032 0.00000 0.00075 0.00075 2.12348 A8 2.05104 -0.00019 0.00000 -0.00085 -0.00085 2.05019 A9 2.05075 -0.00017 0.00000 -0.00044 -0.00044 2.05031 A10 1.80266 0.00000 0.00000 -0.00039 -0.00039 1.80228 A11 2.08767 0.00000 0.00000 0.00071 0.00071 2.08837 A12 2.07656 -0.00006 0.00000 -0.00067 -0.00067 2.07589 A13 1.75919 0.00025 0.00000 0.00173 0.00173 1.76092 A14 1.59806 -0.00020 0.00000 -0.00234 -0.00234 1.59572 A15 2.00195 0.00003 0.00000 0.00040 0.00040 2.00235 A16 1.80361 -0.00002 0.00000 -0.00059 -0.00059 1.80302 A17 1.59629 -0.00016 0.00000 -0.00192 -0.00192 1.59437 A18 1.75977 0.00025 0.00000 0.00148 0.00148 1.76125 A19 2.07551 -0.00003 0.00000 -0.00022 -0.00022 2.07529 A20 2.08852 -0.00002 0.00000 0.00041 0.00041 2.08893 A21 2.00218 0.00001 0.00000 0.00029 0.00029 2.00247 A22 2.12122 0.00034 0.00000 0.00121 0.00121 2.12244 A23 2.05200 -0.00020 0.00000 -0.00098 -0.00098 2.05102 A24 2.05195 -0.00018 0.00000 -0.00114 -0.00114 2.05081 A25 1.80453 0.00004 0.00000 -0.00075 -0.00075 1.80378 A26 1.59707 -0.00006 0.00000 -0.00060 -0.00060 1.59647 A27 1.76140 0.00018 0.00000 -0.00011 -0.00011 1.76129 A28 2.07343 -0.00002 0.00000 0.00058 0.00058 2.07401 A29 2.08891 -0.00005 0.00000 -0.00015 -0.00015 2.08877 A30 2.00211 -0.00002 0.00000 0.00034 0.00034 2.00245 D1 1.13133 -0.00021 0.00000 0.00152 0.00152 1.13286 D2 -1.63986 -0.00006 0.00000 0.00326 0.00326 -1.63660 D3 3.06980 0.00005 0.00000 0.00117 0.00117 3.07097 D4 0.29861 0.00021 0.00000 0.00290 0.00290 0.30151 D5 -0.60248 -0.00013 0.00000 0.00283 0.00283 -0.59964 D6 2.90952 0.00002 0.00000 0.00457 0.00457 2.91408 D7 0.00339 -0.00002 0.00000 -0.00154 -0.00154 0.00185 D8 -2.09289 0.00001 0.00000 -0.00184 -0.00184 -2.09473 D9 2.17391 0.00002 0.00000 -0.00204 -0.00204 2.17187 D10 -2.16541 -0.00007 0.00000 -0.00165 -0.00165 -2.16707 D11 2.02150 -0.00004 0.00000 -0.00196 -0.00196 2.01954 D12 0.00510 -0.00003 0.00000 -0.00215 -0.00215 0.00295 D13 2.10131 -0.00006 0.00000 -0.00185 -0.00185 2.09946 D14 0.00504 -0.00003 0.00000 -0.00216 -0.00216 0.00288 D15 -2.01135 -0.00002 0.00000 -0.00235 -0.00235 -2.01371 D16 -1.13313 0.00024 0.00000 -0.00051 -0.00051 -1.13364 D17 -3.06744 -0.00006 0.00000 -0.00272 -0.00272 -3.07016 D18 0.60117 -0.00002 0.00000 -0.00375 -0.00375 0.59743 D19 1.63812 0.00009 0.00000 -0.00232 -0.00232 1.63580 D20 -0.29619 -0.00022 0.00000 -0.00453 -0.00453 -0.30073 D21 -2.91076 -0.00017 0.00000 -0.00556 -0.00556 -2.91633 D22 0.00179 -0.00001 0.00000 -0.00092 -0.00092 0.00087 D23 2.09984 -0.00010 0.00000 -0.00180 -0.00180 2.09805 D24 -2.16726 -0.00009 0.00000 -0.00176 -0.00176 -2.16901 D25 2.16928 0.00009 0.00000 0.00042 0.00042 2.16971 D26 -2.01585 0.00001 0.00000 -0.00046 -0.00045 -2.01630 D27 0.00024 0.00002 0.00000 -0.00041 -0.00041 -0.00017 D28 -2.09772 0.00011 0.00000 0.00052 0.00052 -2.09721 D29 0.00033 0.00002 0.00000 -0.00036 -0.00036 -0.00003 D30 2.01642 0.00003 0.00000 -0.00032 -0.00032 2.01610 D31 1.13129 -0.00022 0.00000 0.00121 0.00121 1.13250 D32 -1.64218 -0.00005 0.00000 0.00424 0.00424 -1.63794 D33 -0.60112 -0.00001 0.00000 0.00392 0.00392 -0.59720 D34 2.90859 0.00017 0.00000 0.00695 0.00695 2.91554 D35 3.06738 0.00007 0.00000 0.00283 0.00283 3.07021 D36 0.29391 0.00024 0.00000 0.00586 0.00586 0.29977 D37 -1.13435 0.00020 0.00000 0.00010 0.00010 -1.13425 D38 0.59886 0.00015 0.00000 -0.00087 -0.00087 0.59799 D39 -3.07329 -0.00003 0.00000 0.00082 0.00082 -3.07247 D40 1.63913 0.00002 0.00000 -0.00290 -0.00290 1.63623 D41 -2.91085 -0.00003 0.00000 -0.00387 -0.00387 -2.91471 D42 -0.29981 -0.00021 0.00000 -0.00217 -0.00217 -0.30199 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.005808 0.001800 NO RMS Displacement 0.001649 0.001200 NO Predicted change in Energy=-5.450591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707730 -2.502359 1.039412 2 6 0 0.201867 -2.090324 0.084604 3 6 0 0.741506 -0.819214 0.098189 4 6 0 -0.954753 0.438678 -0.261117 5 6 0 -1.997044 -0.459545 -0.379999 6 6 0 -2.401071 -1.244629 0.682620 7 1 0 -1.155986 -3.475041 0.960561 8 1 0 0.220812 -2.627952 -0.847783 9 1 0 -2.256778 -0.791662 -1.370424 10 1 0 -2.344924 -0.840243 1.676301 11 1 0 -3.172326 -1.977927 0.538892 12 1 0 -0.609705 -2.132724 2.043310 13 1 0 1.394814 -0.510809 -0.696378 14 1 0 0.927790 -0.343645 1.043252 15 1 0 -0.809727 0.944826 0.675246 16 1 0 -0.623099 0.985733 -1.123655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381593 0.000000 3 C 2.412294 1.380984 0.000000 4 C 3.225228 2.802346 2.142123 0.000000 5 C 2.801812 2.776780 2.803156 1.381053 0.000000 6 C 2.139296 2.801448 3.224644 2.411638 1.381577 7 H 1.073900 2.128029 3.376030 4.104898 3.405539 8 H 2.107005 1.076452 2.106542 3.336218 3.136829 9 H 3.336667 3.138243 3.338756 2.107027 1.076431 10 H 2.418401 3.253052 3.466545 2.705883 2.119981 11 H 2.569005 3.406493 4.105474 3.376036 2.128645 12 H 1.074266 2.120607 2.708242 3.470094 3.255251 13 H 3.376378 2.127892 1.073900 2.571272 3.406967 14 H 2.708318 2.120580 1.074250 2.420202 3.254801 15 H 3.467868 3.253355 2.418917 1.074242 2.120265 16 H 4.105217 3.406257 2.571553 1.073887 2.128280 6 7 8 9 10 6 C 0.000000 7 H 2.569479 0.000000 8 H 3.336163 2.425539 0.000000 9 H 2.107365 3.720988 3.127869 0.000000 10 H 1.074282 2.977922 4.018695 3.048386 0.000000 11 H 1.073879 2.546524 3.722739 2.427126 1.809037 12 H 2.418507 1.809028 3.048512 4.020556 2.194581 13 H 4.104737 4.247199 2.425593 3.723887 4.441145 14 H 3.467440 3.762260 3.048589 4.020948 3.370166 15 H 2.706685 4.442581 4.018256 3.048625 2.558400 16 H 3.376141 4.952416 3.721157 2.426713 3.760135 11 12 13 14 15 11 H 0.000000 12 H 2.975610 0.000000 13 H 4.953493 3.762259 0.000000 14 H 4.442545 2.562189 1.808969 0.000000 15 H 3.760711 3.373859 2.976613 2.194208 0.000000 16 H 4.248046 4.444616 2.548367 2.977916 1.809018 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 -1.070245 1.205946 0.178075 2 6 0 -1.388209 -0.000813 -0.414740 3 6 0 -1.070623 -1.206348 0.179347 4 6 0 1.071499 -1.205492 0.178331 5 6 0 1.388571 0.000662 -0.414937 6 6 0 1.069051 1.206145 0.179597 7 1 0 -1.273852 2.122912 -0.342481 8 1 0 -1.563026 -0.001401 -1.476902 9 1 0 1.564842 0.001403 -1.476838 10 1 0 1.095859 1.278532 1.251102 11 1 0 1.272667 2.124756 -0.338004 12 1 0 -1.098719 1.281416 1.249309 13 1 0 -1.273454 -2.124286 -0.339797 14 1 0 -1.096852 -1.280772 1.250695 15 1 0 1.097356 -1.279868 1.249683 16 1 0 1.274913 -2.123288 -0.340808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356124 3.7602075 2.3818538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8632577743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2_retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000031 0.000227 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602799454 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.000569314 0.000121890 -0.000190980 2 6 0.000491572 0.000052719 0.000258672 3 6 0.000115362 -0.000214484 -0.000287771 4 6 -0.000134041 -0.000034871 -0.000267233 5 6 -0.000132550 0.000561001 0.000139700 6 6 0.000323051 -0.000520646 0.000050520 7 1 0.000120529 -0.000084983 0.000130890 8 1 -0.000028780 0.000068567 0.000063811 9 1 0.000079915 -0.000005862 0.000081743 10 1 -0.000089792 -0.000014360 -0.000018144 11 1 -0.000145535 0.000125093 0.000011539 12 1 0.000051668 -0.000047479 -0.000017168 13 1 0.000118955 -0.000041916 0.000069710 14 1 -0.000064847 -0.000042794 -0.000011042 15 1 -0.000029220 -0.000020200 -0.000026210 16 1 -0.000106973 0.000098325 0.000011963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569314 RMS 0.000194282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376602 RMS 0.000092227 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23063 0.00504 0.01353 0.01677 0.02042 Eigenvalues --- 0.02575 0.04080 0.04627 0.05263 0.06133 Eigenvalues --- 0.06281 0.06433 0.06602 0.06776 0.07358 Eigenvalues --- 0.07810 0.07889 0.08277 0.08354 0.08676 Eigenvalues --- 0.09803 0.10106 0.14176 0.14981 0.15017 Eigenvalues --- 0.15875 0.19235 0.22147 0.34426 0.34439 Eigenvalues --- 0.34439 0.34441 0.34442 0.34442 0.34474 Eigenvalues --- 0.34493 0.34598 0.35760 0.38504 0.40322 Eigenvalues --- 0.41379 0.449131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.61630 -0.54524 -0.17947 -0.17310 0.17003 R1 D42 D4 D3 D39 1 0.16848 -0.14292 0.14193 0.12702 -0.12266 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05391 0.16848 0.00040 -0.23063 2 R2 -0.58367 -0.54524 -0.00003 0.00504 3 R3 0.00426 -0.00518 0.00002 0.01353 4 R4 0.00318 -0.00387 -0.00002 0.01677 5 R5 -0.05353 -0.17310 0.00002 0.02042 6 R6 0.00012 0.01868 0.00006 0.02575 7 R7 0.58861 0.61630 -0.00001 0.04080 8 R8 -0.00396 -0.00788 -0.00006 0.04627 9 R9 -0.00288 -0.00313 0.00000 0.05263 10 R10 -0.05305 -0.17947 -0.00006 0.06133 11 R11 -0.00288 -0.00299 0.00000 0.06281 12 R12 -0.00396 -0.00693 0.00001 0.06433 13 R13 0.05384 0.17003 -0.00002 0.06602 14 R14 0.00012 0.02230 0.00008 0.06776 15 R15 0.00318 -0.00375 0.00000 0.07358 16 R16 0.00426 -0.00514 -0.00011 0.07810 17 A1 0.10910 0.10549 -0.00006 0.07889 18 A2 -0.03705 -0.02851 0.00001 0.08277 19 A3 -0.00715 -0.02564 -0.00005 0.08354 20 A4 0.03428 0.00084 0.00001 0.08676 21 A5 -0.00763 0.01778 0.00000 0.09803 22 A6 -0.02706 -0.01065 0.00001 0.10106 23 A7 -0.00009 -0.04344 0.00049 0.14176 24 A8 -0.00662 0.02526 0.00002 0.14981 25 A9 0.00715 0.01218 -0.00009 0.15017 26 A10 -0.11143 -0.09714 -0.00006 0.15875 27 A11 0.05218 0.04864 0.00000 0.19235 28 A12 0.02215 0.01592 0.00043 0.22147 29 A13 -0.05171 -0.02612 -0.00002 0.34426 30 A14 -0.00790 -0.02748 0.00000 0.34439 31 A15 0.01331 0.01204 0.00000 0.34439 32 A16 -0.11249 -0.08948 0.00000 0.34441 33 A17 0.01013 -0.01473 0.00000 0.34442 34 A18 -0.03345 -0.01527 0.00000 0.34442 35 A19 0.00704 0.00887 -0.00006 0.34474 36 A20 0.03716 0.03603 -0.00001 0.34493 37 A21 0.02679 0.01650 0.00000 0.34598 38 A22 0.00049 -0.04210 -0.00023 0.35760 39 A23 0.00703 0.01242 -0.00002 0.38504 40 A24 -0.00703 0.02193 0.00015 0.40322 41 A25 0.10905 0.10251 0.00019 0.41379 42 A26 -0.00725 0.01646 0.00008 0.44913 43 A27 0.03393 0.00632 0.000001000.00000 44 A28 -0.00729 -0.02061 0.000001000.00000 45 A29 -0.03687 -0.03401 0.000001000.00000 46 A30 -0.02707 -0.01041 0.000001000.00000 47 D1 0.05859 0.06559 0.000001000.00000 48 D2 0.05580 0.08050 0.000001000.00000 49 D3 0.16011 0.12702 0.000001000.00000 50 D4 0.15733 0.14193 0.000001000.00000 51 D5 0.00480 -0.01015 0.000001000.00000 52 D6 0.00202 0.00476 0.000001000.00000 53 D7 -0.00012 -0.00276 0.000001000.00000 54 D8 -0.00868 -0.00322 0.000001000.00000 55 D9 0.01663 0.00298 0.000001000.00000 56 D10 -0.01681 -0.01343 0.000001000.00000 57 D11 -0.02537 -0.01388 0.000001000.00000 58 D12 -0.00006 -0.00769 0.000001000.00000 59 D13 0.00852 -0.00663 0.000001000.00000 60 D14 -0.00004 -0.00709 0.000001000.00000 61 D15 0.02527 -0.00089 0.000001000.00000 62 D16 0.05313 0.03693 0.000001000.00000 63 D17 0.17086 0.11451 0.000001000.00000 64 D18 -0.01566 -0.04863 0.000001000.00000 65 D19 0.05312 0.02467 0.000001000.00000 66 D20 0.17085 0.10225 0.000001000.00000 67 D21 -0.01567 -0.06089 0.000001000.00000 68 D22 -0.00005 0.00000 0.000001000.00000 69 D23 -0.00834 -0.00974 0.000001000.00000 70 D24 0.01745 0.00206 0.000001000.00000 71 D25 -0.00801 0.00442 0.000001000.00000 72 D26 -0.01630 -0.00532 0.000001000.00000 73 D27 0.00949 0.00648 0.000001000.00000 74 D28 -0.00232 0.00746 0.000001000.00000 75 D29 -0.01061 -0.00228 0.000001000.00000 76 D30 0.01518 0.00952 0.000001000.00000 77 D31 -0.05287 -0.03822 0.000001000.00000 78 D32 -0.05290 -0.01989 0.000001000.00000 79 D33 -0.00005 0.02981 0.000001000.00000 80 D34 -0.00009 0.04815 0.000001000.00000 81 D35 -0.15587 -0.10298 0.000001000.00000 82 D36 -0.15590 -0.08465 0.000001000.00000 83 D37 -0.05904 -0.05895 0.000001000.00000 84 D38 -0.00503 0.01494 0.000001000.00000 85 D39 -0.16035 -0.12266 0.000001000.00000 86 D40 -0.05616 -0.07921 0.000001000.00000 87 D41 -0.00215 -0.00531 0.000001000.00000 88 D42 -0.15747 -0.14292 0.000001000.00000 RFO step: Lambda0=6.783937263D-07 Lambda=-3.67996661D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114058 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 0.00020 0.00000 0.00000 0.00000 2.61083 R2 4.04268 -0.00008 0.00000 0.00206 0.00206 4.04475 R3 2.02938 0.00002 0.00000 0.00003 0.00003 2.02941 R4 2.03007 -0.00003 0.00000 -0.00006 -0.00006 2.03001 R5 2.60968 -0.00011 0.00000 0.00029 0.00029 2.60997 R6 2.03420 -0.00009 0.00000 -0.00007 -0.00007 2.03413 R7 4.04803 0.00038 0.00000 0.00045 0.00045 4.04847 R8 2.02938 0.00001 0.00000 0.00003 0.00003 2.02940 R9 2.03004 -0.00004 0.00000 -0.00007 -0.00007 2.02996 R10 2.60981 -0.00013 0.00000 0.00020 0.00020 2.61001 R11 2.03002 -0.00004 0.00000 -0.00007 -0.00007 2.02995 R12 2.02935 0.00001 0.00000 0.00002 0.00002 2.02938 R13 2.61080 0.00021 0.00000 0.00004 0.00004 2.61084 R14 2.03416 -0.00009 0.00000 -0.00007 -0.00007 2.03409 R15 2.03010 -0.00003 0.00000 -0.00007 -0.00007 2.03003 R16 2.02934 0.00002 0.00000 0.00004 0.00004 2.02938 A1 1.80342 0.00006 0.00000 0.00008 0.00008 1.80350 A2 2.08770 -0.00003 0.00000 0.00026 0.00026 2.08795 A3 2.07503 -0.00002 0.00000 -0.00013 -0.00013 2.07489 A4 1.76182 0.00013 0.00000 0.00063 0.00063 1.76245 A5 1.59659 -0.00005 0.00000 -0.00061 -0.00061 1.59598 A6 2.00243 -0.00003 0.00000 -0.00021 -0.00021 2.00222 A7 2.12348 0.00018 0.00000 0.00070 0.00070 2.12418 A8 2.05019 -0.00009 0.00000 -0.00035 -0.00035 2.04984 A9 2.05031 -0.00010 0.00000 -0.00026 -0.00026 2.05006 A10 1.80228 0.00000 0.00000 0.00051 0.00051 1.80278 A11 2.08837 0.00000 0.00000 0.00017 0.00017 2.08854 A12 2.07589 -0.00004 0.00000 -0.00051 -0.00051 2.07538 A13 1.76092 0.00015 0.00000 0.00154 0.00154 1.76246 A14 1.59572 -0.00010 0.00000 -0.00114 -0.00114 1.59458 A15 2.00235 0.00001 0.00000 -0.00017 -0.00017 2.00218 A16 1.80302 -0.00002 0.00000 0.00027 0.00027 1.80329 A17 1.59437 -0.00005 0.00000 -0.00065 -0.00065 1.59371 A18 1.76125 0.00016 0.00000 0.00131 0.00131 1.76257 A19 2.07529 -0.00003 0.00000 -0.00029 -0.00029 2.07500 A20 2.08893 -0.00001 0.00000 0.00000 0.00000 2.08893 A21 2.00247 0.00000 0.00000 -0.00022 -0.00022 2.00225 A22 2.12244 0.00020 0.00000 0.00104 0.00104 2.12348 A23 2.05102 -0.00011 0.00000 -0.00057 -0.00057 2.05045 A24 2.05081 -0.00010 0.00000 -0.00055 -0.00055 2.05026 A25 1.80378 0.00005 0.00000 0.00010 0.00010 1.80388 A26 1.59647 -0.00003 0.00000 -0.00065 -0.00065 1.59582 A27 1.76129 0.00014 0.00000 0.00078 0.00078 1.76207 A28 2.07401 -0.00001 0.00000 0.00038 0.00038 2.07438 A29 2.08877 -0.00004 0.00000 -0.00027 -0.00027 2.08850 A30 2.00245 -0.00003 0.00000 -0.00023 -0.00023 2.00222 D1 1.13286 -0.00014 0.00000 -0.00048 -0.00048 1.13237 D2 -1.63660 -0.00007 0.00000 -0.00069 -0.00069 -1.63730 D3 3.07097 0.00005 0.00000 0.00048 0.00048 3.07145 D4 0.30151 0.00013 0.00000 0.00027 0.00027 0.30178 D5 -0.59964 -0.00012 0.00000 0.00024 0.00024 -0.59941 D6 2.91408 -0.00004 0.00000 0.00003 0.00003 2.91411 D7 0.00185 -0.00001 0.00000 -0.00121 -0.00121 0.00064 D8 -2.09473 0.00001 0.00000 -0.00143 -0.00143 -2.09616 D9 2.17187 0.00003 0.00000 -0.00114 -0.00114 2.17073 D10 -2.16707 -0.00006 0.00000 -0.00179 -0.00179 -2.16886 D11 2.01954 -0.00004 0.00000 -0.00201 -0.00201 2.01753 D12 0.00295 -0.00002 0.00000 -0.00172 -0.00172 0.00123 D13 2.09946 -0.00004 0.00000 -0.00151 -0.00151 2.09795 D14 0.00288 -0.00002 0.00000 -0.00173 -0.00173 0.00115 D15 -2.01371 0.00000 0.00000 -0.00144 -0.00144 -2.01515 D16 -1.13364 0.00018 0.00000 0.00128 0.00128 -1.13236 D17 -3.07016 -0.00002 0.00000 -0.00106 -0.00106 -3.07122 D18 0.59743 0.00005 0.00000 0.00006 0.00006 0.59749 D19 1.63580 0.00010 0.00000 0.00147 0.00147 1.63727 D20 -0.30073 -0.00009 0.00000 -0.00087 -0.00087 -0.30160 D21 -2.91633 -0.00002 0.00000 0.00026 0.00026 -2.91607 D22 0.00087 0.00000 0.00000 -0.00082 -0.00082 0.00005 D23 2.09805 -0.00005 0.00000 -0.00126 -0.00126 2.09679 D24 -2.16901 -0.00005 0.00000 -0.00148 -0.00148 -2.17049 D25 2.16971 0.00006 0.00000 0.00021 0.00021 2.16991 D26 -2.01630 0.00001 0.00000 -0.00024 -0.00024 -2.01654 D27 -0.00017 0.00001 0.00000 -0.00045 -0.00045 -0.00063 D28 -2.09721 0.00006 0.00000 -0.00004 -0.00004 -2.09725 D29 -0.00003 0.00001 0.00000 -0.00048 -0.00048 -0.00051 D30 2.01610 0.00002 0.00000 -0.00070 -0.00070 2.01540 D31 1.13250 -0.00016 0.00000 -0.00053 -0.00053 1.13198 D32 -1.63794 -0.00008 0.00000 -0.00017 -0.00017 -1.63811 D33 -0.59720 -0.00007 0.00000 0.00018 0.00018 -0.59702 D34 2.91554 0.00000 0.00000 0.00054 0.00054 2.91608 D35 3.07021 0.00002 0.00000 0.00130 0.00130 3.07152 D36 0.29977 0.00010 0.00000 0.00166 0.00166 0.30143 D37 -1.13425 0.00013 0.00000 0.00163 0.00163 -1.13262 D38 0.59799 0.00011 0.00000 0.00103 0.00103 0.59902 D39 -3.07247 -0.00006 0.00000 0.00072 0.00072 -3.07175 D40 1.63623 0.00005 0.00000 0.00127 0.00127 1.63750 D41 -2.91471 0.00003 0.00000 0.00067 0.00067 -2.91404 D42 -0.30199 -0.00014 0.00000 0.00036 0.00036 -0.30163 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.003013 0.001800 NO RMS Displacement 0.001140 0.001200 YES Predicted change in Energy=-1.501158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707371 -2.502604 1.039804 2 6 0 0.202323 -2.090664 0.085049 3 6 0 0.741825 -0.819317 0.097232 4 6 0 -0.954574 0.439072 -0.261080 5 6 0 -1.997425 -0.458723 -0.379518 6 6 0 -2.401870 -1.244797 0.682237 7 1 0 -1.154875 -3.475727 0.961884 8 1 0 0.221746 -2.629198 -0.846761 9 1 0 -2.257496 -0.790114 -1.370059 10 1 0 -2.346354 -0.841648 1.676417 11 1 0 -3.173240 -1.977767 0.537305 12 1 0 -0.609916 -2.132047 2.043383 13 1 0 1.395984 -0.511901 -0.697037 14 1 0 0.927782 -0.343112 1.041995 15 1 0 -0.808658 0.944381 0.675556 16 1 0 -0.624234 0.987327 -1.123375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381592 0.000000 3 C 2.412896 1.381134 0.000000 4 C 3.225967 2.803173 2.142359 0.000000 5 C 2.802885 2.778119 2.803713 1.381159 0.000000 6 C 2.140388 2.802490 3.225846 2.412453 1.381598 7 H 1.073918 2.128198 3.376627 4.106265 3.407574 8 H 2.106754 1.076414 2.106483 3.337819 3.139108 9 H 3.338106 3.139981 3.339120 2.106736 1.076396 10 H 2.418743 3.253959 3.468598 2.707617 2.120201 11 H 2.570694 3.407596 4.106507 3.376538 2.128521 12 H 1.074235 2.120499 2.708868 3.469869 3.255095 13 H 3.376925 2.128139 1.073914 2.572845 3.408646 14 H 2.708714 2.120371 1.074211 2.419314 3.254367 15 H 3.467656 3.253041 2.418488 1.074204 2.120153 16 H 4.106808 3.408447 2.572929 1.073900 2.128388 6 7 8 9 10 6 C 0.000000 7 H 2.571040 0.000000 8 H 3.337329 2.425468 0.000000 9 H 2.107012 3.723741 3.130929 0.000000 10 H 1.074246 2.978011 4.019565 3.048207 0.000000 11 H 1.073900 2.549107 3.723699 2.426344 1.808890 12 H 2.418890 1.808893 3.048237 4.020807 2.194313 13 H 4.106487 4.247725 2.425737 3.725356 4.443772 14 H 3.468291 3.762599 3.048290 4.020424 3.372091 15 H 2.707558 4.442882 4.018662 3.048302 2.560495 16 H 3.376774 4.954668 3.724440 2.426457 3.761606 11 12 13 14 15 11 H 0.000000 12 H 2.977029 0.000000 13 H 4.954813 3.762766 0.000000 14 H 4.443556 2.562729 1.808849 0.000000 15 H 3.761557 3.372663 2.977450 2.192519 0.000000 16 H 4.248185 4.445116 2.551613 2.977860 1.808869 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 -1.070320 1.206467 0.178376 2 6 0 -1.388899 -0.000197 -0.414299 3 6 0 -1.071180 -1.206428 0.178654 4 6 0 1.071179 -1.206176 0.178502 5 6 0 1.389221 0.000037 -0.414372 6 6 0 1.070068 1.206276 0.178874 7 1 0 -1.274680 2.123685 -0.341477 8 1 0 -1.564835 -0.000232 -1.476238 9 1 0 1.566094 0.000292 -1.476137 10 1 0 1.096701 1.280168 1.250245 11 1 0 1.274426 2.124151 -0.339783 12 1 0 -1.097611 1.281598 1.249632 13 1 0 -1.275682 -2.124039 -0.340442 14 1 0 -1.096640 -1.281131 1.249962 15 1 0 1.095879 -1.280327 1.249860 16 1 0 1.275932 -2.124033 -0.340030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343827 3.7580098 2.3801742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8235744035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2_retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000024 0.000173 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602801452 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000414100 0.000215882 -0.000171740 2 6 0.000341444 0.000017494 0.000128287 3 6 -0.000013470 -0.000194973 -0.000118948 4 6 -0.000127448 -0.000087483 -0.000098466 5 6 -0.000079786 0.000353758 0.000059045 6 6 0.000348951 -0.000361231 0.000021019 7 1 0.000093719 -0.000046435 0.000075532 8 1 -0.000013390 0.000043196 0.000025486 9 1 0.000046526 -0.000004750 0.000035609 10 1 -0.000047444 0.000000513 -0.000002870 11 1 -0.000102689 0.000101654 0.000005188 12 1 0.000035468 -0.000025207 0.000005352 13 1 0.000043743 -0.000034664 0.000032944 14 1 -0.000007057 -0.000032412 0.000012395 15 1 -0.000044226 0.000027108 -0.000007665 16 1 -0.000060242 0.000027549 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414100 RMS 0.000138069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223453 RMS 0.000055144 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22748 0.00453 0.01303 0.01694 0.02020 Eigenvalues --- 0.02817 0.04026 0.04196 0.05261 0.05872 Eigenvalues --- 0.06283 0.06433 0.06516 0.06643 0.07367 Eigenvalues --- 0.07534 0.07871 0.08276 0.08332 0.08681 Eigenvalues --- 0.09808 0.10142 0.10772 0.14982 0.14998 Eigenvalues --- 0.15869 0.19242 0.21452 0.34423 0.34439 Eigenvalues --- 0.34439 0.34440 0.34441 0.34442 0.34481 Eigenvalues --- 0.34493 0.34598 0.35458 0.38502 0.40161 Eigenvalues --- 0.41197 0.449731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.64026 -0.51574 -0.18155 -0.17385 0.17058 R1 D4 D42 D3 A1 1 0.16831 0.15066 -0.13966 0.13774 0.11159 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05388 0.16831 0.00036 -0.22748 2 R2 -0.58386 -0.51574 -0.00006 0.00453 3 R3 0.00425 -0.00524 0.00003 0.01303 4 R4 0.00317 -0.00414 0.00002 0.01694 5 R5 -0.05354 -0.17385 -0.00003 0.02020 6 R6 0.00012 0.01875 -0.00009 0.02817 7 R7 0.58851 0.64026 -0.00006 0.04026 8 R8 -0.00397 -0.00820 -0.00007 0.04196 9 R9 -0.00289 -0.00352 0.00000 0.05261 10 R10 -0.05306 -0.18155 -0.00012 0.05872 11 R11 -0.00289 -0.00343 -0.00001 0.06283 12 R12 -0.00397 -0.00713 0.00000 0.06433 13 R13 0.05383 0.17058 -0.00006 0.06516 14 R14 0.00012 0.02243 -0.00002 0.06643 15 R15 0.00317 -0.00423 0.00000 0.07367 16 R16 0.00425 -0.00506 0.00006 0.07534 17 A1 0.10919 0.11159 -0.00001 0.07871 18 A2 -0.03714 -0.02556 0.00002 0.08276 19 A3 -0.00710 -0.02871 0.00004 0.08332 20 A4 0.03429 0.01421 0.00000 0.08681 21 A5 -0.00774 0.00564 -0.00001 0.09808 22 A6 -0.02705 -0.01502 -0.00004 0.10142 23 A7 -0.00005 -0.03176 0.00023 0.10772 24 A8 -0.00663 0.01853 0.00000 0.14982 25 A9 0.00710 0.00823 -0.00001 0.14998 26 A10 -0.11134 -0.08756 -0.00003 0.15869 27 A11 0.05236 0.05334 0.00000 0.19242 28 A12 0.02215 0.00483 0.00006 0.21452 29 A13 -0.05173 0.00608 -0.00001 0.34423 30 A14 -0.00802 -0.05393 0.00000 0.34439 31 A15 0.01334 0.00954 0.00000 0.34439 32 A16 -0.11241 -0.08377 0.00000 0.34440 33 A17 0.01008 -0.03274 0.00000 0.34441 34 A18 -0.03349 0.01281 0.00000 0.34442 35 A19 0.00702 0.00288 0.00000 0.34481 36 A20 0.03731 0.03688 -0.00001 0.34493 37 A21 0.02681 0.01295 0.00000 0.34598 38 A22 0.00041 -0.02420 -0.00009 0.35458 39 A23 0.00703 0.00188 -0.00001 0.38502 40 A24 -0.00698 0.01144 0.00009 0.40161 41 A25 0.10915 0.10918 0.00009 0.41197 42 A26 -0.00740 0.00420 -0.00010 0.44973 43 A27 0.03396 0.02071 0.000001000.00000 44 A28 -0.00728 -0.01421 0.000001000.00000 45 A29 -0.03694 -0.04057 0.000001000.00000 46 A30 -0.02706 -0.01499 0.000001000.00000 47 D1 0.05832 0.05393 0.000001000.00000 48 D2 0.05563 0.06685 0.000001000.00000 49 D3 0.15995 0.13774 0.000001000.00000 50 D4 0.15726 0.15066 0.000001000.00000 51 D5 0.00463 -0.00997 0.000001000.00000 52 D6 0.00194 0.00295 0.000001000.00000 53 D7 -0.00015 -0.02639 0.000001000.00000 54 D8 -0.00863 -0.03102 0.000001000.00000 55 D9 0.01672 -0.01909 0.000001000.00000 56 D10 -0.01691 -0.04844 0.000001000.00000 57 D11 -0.02540 -0.05307 0.000001000.00000 58 D12 -0.00005 -0.04114 0.000001000.00000 59 D13 0.00845 -0.03603 0.000001000.00000 60 D14 -0.00003 -0.04066 0.000001000.00000 61 D15 0.02532 -0.02872 0.000001000.00000 62 D16 0.05324 0.06639 0.000001000.00000 63 D17 0.17096 0.09504 0.000001000.00000 64 D18 -0.01552 -0.04841 0.000001000.00000 65 D19 0.05314 0.05556 0.000001000.00000 66 D20 0.17086 0.08421 0.000001000.00000 67 D21 -0.01562 -0.05924 0.000001000.00000 68 D22 0.00001 -0.01591 0.000001000.00000 69 D23 -0.00822 -0.03605 0.000001000.00000 70 D24 0.01760 -0.02865 0.000001000.00000 71 D25 -0.00810 0.01068 0.000001000.00000 72 D26 -0.01633 -0.00946 0.000001000.00000 73 D27 0.00949 -0.00207 0.000001000.00000 74 D28 -0.00239 0.00898 0.000001000.00000 75 D29 -0.01062 -0.01116 0.000001000.00000 76 D30 0.01520 -0.00377 0.000001000.00000 77 D31 -0.05295 -0.05347 0.000001000.00000 78 D32 -0.05291 -0.02320 0.000001000.00000 79 D33 -0.00018 0.03446 0.000001000.00000 80 D34 -0.00013 0.06473 0.000001000.00000 81 D35 -0.15594 -0.07889 0.000001000.00000 82 D36 -0.15590 -0.04863 0.000001000.00000 83 D37 -0.05880 -0.02427 0.000001000.00000 84 D38 -0.00487 0.04118 0.000001000.00000 85 D39 -0.16019 -0.10746 0.000001000.00000 86 D40 -0.05601 -0.05647 0.000001000.00000 87 D41 -0.00207 0.00899 0.000001000.00000 88 D42 -0.15739 -0.13966 0.000001000.00000 RFO step: Lambda0=5.650317805D-07 Lambda=-2.35737623D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147324 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 0.00006 0.00000 -0.00035 -0.00035 2.61048 R2 4.04475 -0.00014 0.00000 -0.00060 -0.00060 4.04415 R3 2.02941 0.00000 0.00000 0.00001 0.00001 2.02942 R4 2.03001 0.00000 0.00000 0.00006 0.00006 2.03007 R5 2.60997 -0.00017 0.00000 0.00035 0.00035 2.61032 R6 2.03413 -0.00004 0.00000 -0.00006 -0.00006 2.03407 R7 4.04847 0.00022 0.00000 -0.00386 -0.00386 4.04461 R8 2.02940 -0.00001 0.00000 0.00002 0.00002 2.02942 R9 2.02996 0.00000 0.00000 0.00008 0.00008 2.03005 R10 2.61001 -0.00017 0.00000 0.00027 0.00027 2.61028 R11 2.02995 0.00000 0.00000 0.00010 0.00010 2.03006 R12 2.02938 0.00000 0.00000 0.00004 0.00004 2.02942 R13 2.61084 0.00006 0.00000 -0.00029 -0.00029 2.61055 R14 2.03409 -0.00004 0.00000 -0.00003 -0.00003 2.03406 R15 2.03003 0.00000 0.00000 0.00002 0.00002 2.03005 R16 2.02938 0.00000 0.00000 0.00006 0.00006 2.02944 A1 1.80350 0.00007 0.00000 0.00072 0.00072 1.80422 A2 2.08795 -0.00003 0.00000 0.00020 0.00020 2.08815 A3 2.07489 -0.00001 0.00000 -0.00053 -0.00053 2.07436 A4 1.76245 0.00007 0.00000 0.00097 0.00097 1.76342 A5 1.59598 -0.00003 0.00000 -0.00037 -0.00037 1.59561 A6 2.00222 -0.00001 0.00000 -0.00039 -0.00039 2.00182 A7 2.12418 0.00001 0.00000 -0.00050 -0.00050 2.12368 A8 2.04984 -0.00001 0.00000 0.00010 0.00010 2.04993 A9 2.05006 -0.00002 0.00000 0.00000 0.00000 2.05006 A10 1.80278 0.00002 0.00000 0.00153 0.00153 1.80431 A11 2.08854 -0.00002 0.00000 -0.00050 -0.00050 2.08804 A12 2.07538 -0.00002 0.00000 -0.00079 -0.00080 2.07459 A13 1.76246 0.00008 0.00000 0.00175 0.00175 1.76422 A14 1.59458 -0.00004 0.00000 0.00016 0.00016 1.59474 A15 2.00218 0.00001 0.00000 -0.00050 -0.00050 2.00168 A16 1.80329 0.00000 0.00000 0.00100 0.00100 1.80429 A17 1.59371 0.00000 0.00000 0.00107 0.00108 1.59479 A18 1.76257 0.00008 0.00000 0.00133 0.00133 1.76389 A19 2.07500 -0.00002 0.00000 -0.00055 -0.00055 2.07445 A20 2.08893 -0.00002 0.00000 -0.00064 -0.00064 2.08829 A21 2.00225 0.00000 0.00000 -0.00053 -0.00053 2.00171 A22 2.12348 0.00003 0.00000 0.00021 0.00021 2.12369 A23 2.05045 -0.00002 0.00000 -0.00044 -0.00044 2.05001 A24 2.05026 -0.00002 0.00000 -0.00036 -0.00036 2.04991 A25 1.80388 0.00005 0.00000 0.00064 0.00064 1.80452 A26 1.59582 -0.00002 0.00000 -0.00056 -0.00056 1.59526 A27 1.76207 0.00009 0.00000 0.00150 0.00150 1.76356 A28 2.07438 -0.00001 0.00000 0.00024 0.00024 2.07462 A29 2.08850 -0.00003 0.00000 -0.00062 -0.00062 2.08788 A30 2.00222 -0.00001 0.00000 -0.00044 -0.00044 2.00178 D1 1.13237 -0.00007 0.00000 -0.00105 -0.00105 1.13132 D2 -1.63730 -0.00002 0.00000 0.00014 0.00014 -1.63716 D3 3.07145 0.00005 0.00000 0.00076 0.00076 3.07221 D4 0.30178 0.00010 0.00000 0.00195 0.00195 0.30373 D5 -0.59941 -0.00008 0.00000 -0.00086 -0.00086 -0.60027 D6 2.91411 -0.00002 0.00000 0.00032 0.00033 2.91443 D7 0.00064 -0.00001 0.00000 -0.00234 -0.00234 -0.00170 D8 -2.09616 0.00000 0.00000 -0.00253 -0.00253 -2.09869 D9 2.17073 0.00001 0.00000 -0.00214 -0.00214 2.16859 D10 -2.16886 -0.00003 0.00000 -0.00325 -0.00325 -2.17211 D11 2.01753 -0.00002 0.00000 -0.00345 -0.00345 2.01409 D12 0.00123 -0.00001 0.00000 -0.00305 -0.00305 -0.00182 D13 2.09795 -0.00002 0.00000 -0.00288 -0.00288 2.09507 D14 0.00115 -0.00001 0.00000 -0.00308 -0.00308 -0.00192 D15 -2.01515 0.00000 0.00000 -0.00268 -0.00268 -2.01783 D16 -1.13236 0.00010 0.00000 0.00261 0.00261 -1.12975 D17 -3.07122 0.00000 0.00000 -0.00041 -0.00041 -3.07163 D18 0.59749 0.00006 0.00000 0.00346 0.00346 0.60095 D19 1.63727 0.00005 0.00000 0.00144 0.00144 1.63871 D20 -0.30160 -0.00005 0.00000 -0.00158 -0.00158 -0.30318 D21 -2.91607 0.00001 0.00000 0.00229 0.00229 -2.91378 D22 0.00005 0.00000 0.00000 -0.00160 -0.00160 -0.00155 D23 2.09679 -0.00002 0.00000 -0.00170 -0.00170 2.09509 D24 -2.17049 -0.00001 0.00000 -0.00185 -0.00185 -2.17234 D25 2.16991 0.00002 0.00000 -0.00081 -0.00081 2.16911 D26 -2.01654 0.00000 0.00000 -0.00091 -0.00091 -2.01744 D27 -0.00063 0.00001 0.00000 -0.00105 -0.00105 -0.00168 D28 -2.09725 0.00003 0.00000 -0.00108 -0.00108 -2.09832 D29 -0.00051 0.00001 0.00000 -0.00118 -0.00118 -0.00169 D30 2.01540 0.00002 0.00000 -0.00132 -0.00132 2.01408 D31 1.13198 -0.00009 0.00000 -0.00100 -0.00100 1.13097 D32 -1.63811 -0.00004 0.00000 0.00086 0.00086 -1.63725 D33 -0.59702 -0.00007 0.00000 -0.00269 -0.00269 -0.59971 D34 2.91608 -0.00002 0.00000 -0.00083 -0.00083 2.91525 D35 3.07152 0.00000 0.00000 0.00104 0.00104 3.07256 D36 0.30143 0.00005 0.00000 0.00291 0.00290 0.30433 D37 -1.13262 0.00006 0.00000 0.00315 0.00315 -1.12947 D38 0.59902 0.00006 0.00000 0.00295 0.00295 0.60197 D39 -3.07175 -0.00006 0.00000 0.00114 0.00114 -3.07062 D40 1.63750 0.00001 0.00000 0.00128 0.00128 1.63877 D41 -2.91404 0.00002 0.00000 0.00107 0.00107 -2.91297 D42 -0.30163 -0.00011 0.00000 -0.00074 -0.00074 -0.30237 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.004691 0.001800 NO RMS Displacement 0.001473 0.001200 NO Predicted change in Energy=-8.961019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707252 -2.501915 1.040094 2 6 0 0.202710 -2.091288 0.085299 3 6 0 0.740992 -0.819208 0.095880 4 6 0 -0.953697 0.438663 -0.260126 5 6 0 -1.997776 -0.457853 -0.379085 6 6 0 -2.402102 -1.245444 0.681389 7 1 0 -1.153581 -3.475756 0.964367 8 1 0 0.222497 -2.630886 -0.845851 9 1 0 -2.257790 -0.788225 -1.369963 10 1 0 -2.347866 -0.843540 1.676156 11 1 0 -3.173798 -1.977795 0.534840 12 1 0 -0.609848 -2.129588 2.043058 13 1 0 1.395795 -0.513039 -0.698353 14 1 0 0.928339 -0.343211 1.040523 15 1 0 -0.808190 0.943715 0.676775 16 1 0 -0.624787 0.988532 -1.121970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381405 0.000000 3 C 2.412561 1.381321 0.000000 4 C 3.224640 2.803079 2.140316 0.000000 5 C 2.803160 2.779551 2.803037 1.381301 0.000000 6 C 2.140071 2.802824 3.225451 2.412581 1.381443 7 H 1.073923 2.128153 3.376525 4.106338 3.409584 8 H 2.106621 1.076381 2.106626 3.338958 3.141584 9 H 3.339053 3.141628 3.338016 2.106573 1.076379 10 H 2.417932 3.254710 3.469712 2.708678 2.120220 11 H 2.571737 3.408192 4.106164 3.376401 2.128029 12 H 1.074268 2.120033 2.708019 3.466815 3.253893 13 H 3.376482 2.128011 1.073924 2.572527 3.409003 14 H 2.708350 2.120086 1.074255 2.417659 3.254317 15 H 3.466202 3.253154 2.417706 1.074259 2.119988 16 H 4.106645 3.409918 2.572243 1.073924 2.128146 6 7 8 9 10 6 C 0.000000 7 H 2.571609 0.000000 8 H 3.337728 2.425754 0.000000 9 H 2.106638 3.727089 3.133994 0.000000 10 H 1.074257 2.976830 4.020185 3.047952 0.000000 11 H 1.073931 2.551403 3.723930 2.425371 1.808673 12 H 2.418270 1.808698 3.047932 4.020409 2.192999 13 H 4.106596 4.247546 2.425626 3.724980 4.445505 14 H 3.469126 3.762051 3.047963 4.019938 3.374592 15 H 2.707950 4.442266 4.019761 3.047965 2.561961 16 H 3.376626 4.956035 3.727508 2.425915 3.762312 11 12 13 14 15 11 H 0.000000 12 H 2.978524 0.000000 13 H 4.954539 3.761804 0.000000 14 H 4.444671 2.561686 1.808604 0.000000 15 H 3.761843 3.369164 2.978366 2.191809 0.000000 16 H 4.247536 4.443005 2.552825 2.976930 1.808626 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 -1.069014 1.206938 0.179161 2 6 0 -1.389694 0.001289 -0.414011 3 6 0 -1.071224 -1.205621 0.177590 4 6 0 1.069091 -1.206941 0.179125 5 6 0 1.389856 -0.001352 -0.413883 6 6 0 1.071056 1.205638 0.177662 7 1 0 -1.274410 2.124987 -0.338824 8 1 0 -1.566841 0.002195 -1.475714 9 1 0 1.567150 -0.002115 -1.475560 10 1 0 1.098128 1.281365 1.248905 11 1 0 1.276989 2.122475 -0.342271 12 1 0 -1.094870 1.280638 1.250587 13 1 0 -1.277842 -2.122556 -0.341883 14 1 0 -1.097760 -1.281046 1.248865 15 1 0 1.094048 -1.280592 1.250566 16 1 0 1.274980 -2.125059 -0.338543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354100 3.7584432 2.3802547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8351026170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2_retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000044 0.000425 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602802286 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 -0.000111281 0.000006164 -0.000000167 2 6 0.000030480 -0.000032577 0.000001583 3 6 0.000064663 0.000041523 -0.000016087 4 6 0.000022549 0.000081147 -0.000014124 5 6 -0.000011890 -0.000000448 -0.000011206 6 6 0.000028907 -0.000121159 0.000037402 7 1 0.000016382 -0.000015136 0.000019462 8 1 -0.000002173 0.000013912 0.000005947 9 1 0.000011429 0.000006289 0.000005091 10 1 0.000015053 -0.000008134 -0.000011889 11 1 -0.000042766 0.000034224 0.000026013 12 1 -0.000009139 -0.000011182 -0.000010526 13 1 0.000006383 0.000013909 -0.000002451 14 1 -0.000004678 -0.000014789 -0.000006695 15 1 -0.000023565 0.000010937 -0.000016154 16 1 0.000009645 -0.000004680 -0.000006200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121159 RMS 0.000033042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081054 RMS 0.000020972 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 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22862 0.00414 0.01309 0.01699 0.01868 Eigenvalues --- 0.02125 0.03991 0.04165 0.05261 0.05756 Eigenvalues --- 0.06280 0.06436 0.06545 0.06676 0.07377 Eigenvalues --- 0.07502 0.07867 0.08277 0.08328 0.08686 Eigenvalues --- 0.09829 0.10158 0.10603 0.14974 0.14990 Eigenvalues --- 0.15878 0.19249 0.21413 0.34420 0.34439 Eigenvalues --- 0.34439 0.34440 0.34442 0.34442 0.34489 Eigenvalues --- 0.34495 0.34598 0.35438 0.38506 0.40136 Eigenvalues --- 0.41175 0.451861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R10 R5 R13 1 0.60847 -0.55399 -0.18173 -0.17429 0.17243 R1 D4 D42 D3 A1 1 0.17063 0.14894 -0.14253 0.13089 0.11970 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05383 0.17063 0.00006 -0.22862 2 R2 -0.58409 -0.55399 0.00001 0.00414 3 R3 0.00424 -0.00485 0.00000 0.01309 4 R4 0.00316 -0.00376 -0.00002 0.01699 5 R5 -0.05356 -0.17429 -0.00001 0.01868 6 R6 0.00010 0.01867 -0.00001 0.02125 7 R7 0.58834 0.60847 0.00000 0.03991 8 R8 -0.00398 -0.00804 0.00001 0.04165 9 R9 -0.00290 -0.00339 0.00000 0.05261 10 R10 -0.05307 -0.18173 -0.00005 0.05756 11 R11 -0.00290 -0.00329 0.00000 0.06280 12 R12 -0.00398 -0.00693 0.00000 0.06436 13 R13 0.05381 0.17243 0.00000 0.06545 14 R14 0.00010 0.02222 0.00001 0.06676 15 R15 0.00316 -0.00375 -0.00001 0.07377 16 R16 0.00424 -0.00476 0.00000 0.07502 17 A1 0.10933 0.11970 0.00000 0.07867 18 A2 -0.03734 -0.02998 0.00000 0.08277 19 A3 -0.00709 -0.03106 0.00002 0.08328 20 A4 0.03426 0.01915 0.00000 0.08686 21 A5 -0.00785 0.01232 0.00002 0.09829 22 A6 -0.02707 -0.01856 -0.00001 0.10158 23 A7 0.00004 -0.03608 0.00002 0.10603 24 A8 -0.00667 0.01994 0.00000 0.14974 25 A9 0.00701 0.00932 0.00000 0.14990 26 A10 -0.11121 -0.08111 -0.00001 0.15878 27 A11 0.05267 0.05016 0.00000 0.19249 28 A12 0.02240 0.00387 0.00007 0.21413 29 A13 -0.05180 0.00450 0.00000 0.34420 30 A14 -0.00824 -0.04603 0.00000 0.34439 31 A15 0.01350 0.00770 0.00000 0.34439 32 A16 -0.11230 -0.07671 0.00000 0.34440 33 A17 0.00997 -0.02568 0.00000 0.34442 34 A18 -0.03357 0.01332 0.00000 0.34442 35 A19 0.00717 0.00092 -0.00003 0.34489 36 A20 0.03757 0.03380 0.00000 0.34495 37 A21 0.02693 0.01091 0.00000 0.34598 38 A22 0.00027 -0.03049 -0.00002 0.35438 39 A23 0.00704 0.00466 0.00001 0.38506 40 A24 -0.00689 0.01426 -0.00001 0.40136 41 A25 0.10930 0.11650 -0.00002 0.41175 42 A26 -0.00754 0.01212 0.00015 0.45186 43 A27 0.03397 0.02435 0.000001000.00000 44 A28 -0.00734 -0.01930 0.000001000.00000 45 A29 -0.03710 -0.04212 0.000001000.00000 46 A30 -0.02708 -0.01835 0.000001000.00000 47 D1 0.05799 0.03721 0.000001000.00000 48 D2 0.05544 0.05527 0.000001000.00000 49 D3 0.15970 0.13089 0.000001000.00000 50 D4 0.15714 0.14894 0.000001000.00000 51 D5 0.00442 -0.03859 0.000001000.00000 52 D6 0.00187 -0.02054 0.000001000.00000 53 D7 -0.00020 -0.01778 0.000001000.00000 54 D8 -0.00859 -0.02060 0.000001000.00000 55 D9 0.01683 -0.00746 0.000001000.00000 56 D10 -0.01707 -0.04053 0.000001000.00000 57 D11 -0.02545 -0.04335 0.000001000.00000 58 D12 -0.00003 -0.03021 0.000001000.00000 59 D13 0.00837 -0.02660 0.000001000.00000 60 D14 -0.00001 -0.02942 0.000001000.00000 61 D15 0.02541 -0.01628 0.000001000.00000 62 D16 0.05349 0.07654 0.000001000.00000 63 D17 0.17108 0.10405 0.000001000.00000 64 D18 -0.01528 -0.02529 0.000001000.00000 65 D19 0.05326 0.06065 0.000001000.00000 66 D20 0.17085 0.08815 0.000001000.00000 67 D21 -0.01551 -0.04118 0.000001000.00000 68 D22 0.00013 -0.00983 0.000001000.00000 69 D23 -0.00814 -0.02901 0.000001000.00000 70 D24 0.01774 -0.02208 0.000001000.00000 71 D25 -0.00813 0.01496 0.000001000.00000 72 D26 -0.01640 -0.00422 0.000001000.00000 73 D27 0.00948 0.00271 0.000001000.00000 74 D28 -0.00237 0.01289 0.000001000.00000 75 D29 -0.01064 -0.00629 0.000001000.00000 76 D30 0.01524 0.00064 0.000001000.00000 77 D31 -0.05316 -0.06812 0.000001000.00000 78 D32 -0.05301 -0.03665 0.000001000.00000 79 D33 -0.00038 0.00786 0.000001000.00000 80 D34 -0.00023 0.03933 0.000001000.00000 81 D35 -0.15604 -0.08936 0.000001000.00000 82 D36 -0.15589 -0.05789 0.000001000.00000 83 D37 -0.05853 -0.01702 0.000001000.00000 84 D38 -0.00467 0.06058 0.000001000.00000 85 D39 -0.15994 -0.10911 0.000001000.00000 86 D40 -0.05584 -0.05044 0.000001000.00000 87 D41 -0.00198 0.02716 0.000001000.00000 88 D42 -0.15726 -0.14253 0.000001000.00000 RFO step: Lambda0=1.397584051D-08 Lambda=-2.32753741D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049798 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00007 0.00000 0.00015 0.00015 2.61063 R2 4.04415 -0.00004 0.00000 -0.00034 -0.00034 4.04381 R3 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R4 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03004 R5 2.61032 0.00007 0.00000 0.00018 0.00018 2.61050 R6 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03405 R7 4.04461 0.00003 0.00000 -0.00039 -0.00039 4.04422 R8 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 R9 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R10 2.61028 0.00006 0.00000 0.00017 0.00017 2.61045 R11 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R12 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R13 2.61055 0.00008 0.00000 0.00013 0.00013 2.61068 R14 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03405 R15 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 A1 1.80422 0.00000 0.00000 0.00007 0.00007 1.80429 A2 2.08815 0.00000 0.00000 0.00001 0.00001 2.08816 A3 2.07436 0.00000 0.00000 -0.00002 -0.00002 2.07434 A4 1.76342 0.00002 0.00000 0.00016 0.00016 1.76358 A5 1.59561 -0.00001 0.00000 -0.00004 -0.00004 1.59556 A6 2.00182 -0.00001 0.00000 -0.00009 -0.00009 2.00173 A7 2.12368 0.00004 0.00000 0.00016 0.00016 2.12385 A8 2.04993 -0.00002 0.00000 -0.00007 -0.00007 2.04987 A9 2.05006 -0.00002 0.00000 -0.00012 -0.00012 2.04994 A10 1.80431 -0.00001 0.00000 0.00002 0.00002 1.80433 A11 2.08804 0.00001 0.00000 0.00004 0.00004 2.08808 A12 2.07459 0.00000 0.00000 -0.00004 -0.00004 2.07455 A13 1.76422 0.00001 0.00000 -0.00008 -0.00008 1.76414 A14 1.59474 0.00000 0.00000 0.00014 0.00014 1.59488 A15 2.00168 0.00000 0.00000 -0.00004 -0.00004 2.00164 A16 1.80429 -0.00002 0.00000 0.00005 0.00005 1.80433 A17 1.59479 0.00002 0.00000 0.00014 0.00014 1.59493 A18 1.76389 0.00000 0.00000 0.00000 0.00000 1.76389 A19 2.07445 -0.00001 0.00000 -0.00007 -0.00007 2.07438 A20 2.08829 0.00001 0.00000 0.00002 0.00002 2.08831 A21 2.00171 0.00000 0.00000 -0.00004 -0.00004 2.00167 A22 2.12369 0.00005 0.00000 0.00009 0.00009 2.12378 A23 2.05001 -0.00002 0.00000 -0.00003 -0.00003 2.04998 A24 2.04991 -0.00002 0.00000 -0.00002 -0.00002 2.04989 A25 1.80452 -0.00001 0.00000 -0.00002 -0.00002 1.80450 A26 1.59526 0.00000 0.00000 0.00002 0.00002 1.59528 A27 1.76356 0.00003 0.00000 0.00019 0.00019 1.76375 A28 2.07462 0.00000 0.00000 -0.00013 -0.00013 2.07450 A29 2.08788 0.00000 0.00000 0.00011 0.00011 2.08799 A30 2.00178 -0.00001 0.00000 -0.00009 -0.00009 2.00169 D1 1.13132 -0.00001 0.00000 -0.00058 -0.00058 1.13074 D2 -1.63716 0.00000 0.00000 -0.00049 -0.00049 -1.63764 D3 3.07221 0.00001 0.00000 -0.00033 -0.00033 3.07188 D4 0.30373 0.00002 0.00000 -0.00023 -0.00023 0.30350 D5 -0.60027 0.00000 0.00000 -0.00056 -0.00056 -0.60084 D6 2.91443 0.00000 0.00000 -0.00047 -0.00047 2.91397 D7 -0.00170 0.00000 0.00000 0.00082 0.00082 -0.00088 D8 -2.09869 0.00001 0.00000 0.00095 0.00095 -2.09774 D9 2.16859 0.00002 0.00000 0.00101 0.00101 2.16960 D10 -2.17211 -0.00001 0.00000 0.00071 0.00071 -2.17140 D11 2.01409 0.00000 0.00000 0.00084 0.00084 2.01492 D12 -0.00182 0.00000 0.00000 0.00090 0.00090 -0.00092 D13 2.09507 0.00000 0.00000 0.00080 0.00080 2.09587 D14 -0.00192 0.00001 0.00000 0.00093 0.00093 -0.00100 D15 -2.01783 0.00001 0.00000 0.00099 0.00099 -2.01684 D16 -1.12975 0.00001 0.00000 -0.00014 -0.00014 -1.12988 D17 -3.07163 0.00001 0.00000 -0.00007 -0.00007 -3.07170 D18 0.60095 0.00000 0.00000 0.00002 0.00002 0.60097 D19 1.63871 0.00001 0.00000 -0.00022 -0.00022 1.63849 D20 -0.30318 0.00000 0.00000 -0.00016 -0.00016 -0.30333 D21 -2.91378 0.00000 0.00000 -0.00006 -0.00006 -2.91384 D22 -0.00155 0.00000 0.00000 0.00067 0.00067 -0.00088 D23 2.09509 0.00000 0.00000 0.00065 0.00065 2.09573 D24 -2.17234 0.00000 0.00000 0.00063 0.00063 -2.17171 D25 2.16911 0.00001 0.00000 0.00068 0.00068 2.16979 D26 -2.01744 0.00000 0.00000 0.00066 0.00066 -2.01678 D27 -0.00168 0.00000 0.00000 0.00065 0.00065 -0.00103 D28 -2.09832 0.00001 0.00000 0.00067 0.00067 -2.09766 D29 -0.00169 0.00000 0.00000 0.00064 0.00064 -0.00104 D30 2.01408 0.00000 0.00000 0.00063 0.00063 2.01471 D31 1.13097 -0.00001 0.00000 -0.00040 -0.00040 1.13058 D32 -1.63725 -0.00001 0.00000 -0.00053 -0.00053 -1.63778 D33 -0.59971 -0.00001 0.00000 -0.00056 -0.00056 -0.60028 D34 2.91525 -0.00002 0.00000 -0.00069 -0.00069 2.91455 D35 3.07256 -0.00001 0.00000 -0.00036 -0.00036 3.07220 D36 0.30433 -0.00001 0.00000 -0.00049 -0.00049 0.30385 D37 -1.12947 0.00000 0.00000 -0.00032 -0.00032 -1.12979 D38 0.60197 -0.00001 0.00000 -0.00034 -0.00034 0.60163 D39 -3.07062 -0.00004 0.00000 -0.00059 -0.00059 -3.07120 D40 1.63877 0.00000 0.00000 -0.00019 -0.00019 1.63859 D41 -2.91297 -0.00001 0.00000 -0.00021 -0.00021 -2.91318 D42 -0.30237 -0.00003 0.00000 -0.00046 -0.00046 -0.30283 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.093943D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1401 3.359 1.5483 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1403 1.5483 3.359 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3742 61.1147 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6422 121.8642 115.8011 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8521 121.6608 116.1402 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0368 98.021 108.1847 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4216 111.8958 109.6009 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.696 116.4744 106.661 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.678 125.3101 125.3101 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4525 118.9746 115.7107 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4598 115.7107 118.9746 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3795 100.0 61.1147 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6358 109.7819 121.8642 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8651 109.7688 121.6608 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0821 114.417 98.021 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.372 115.9941 111.8958 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6877 106.661 116.4744 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3779 100.0 61.1147 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3747 109.6009 111.8958 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0636 108.1847 98.021 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8572 116.1402 121.6608 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6502 115.8011 121.8642 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6896 106.661 116.4744 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6782 125.3101 125.3101 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4567 115.7107 118.9746 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.451 118.9746 115.7107 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3915 61.1147 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4015 111.8958 109.6009 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0448 98.021 108.1847 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8672 121.6608 116.1402 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6266 121.8642 115.8011 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6938 116.4744 106.661 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8199 98.4958 118.4372 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8022 -80.6854 -60.7678 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0247 179.5626 -125.6356 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4025 0.3814 55.1594 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.393 -0.7207 0.6631 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9848 -179.9019 -178.5419 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0973 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.2461 -115.1091 -122.5255 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.251 122.0821 121.5416 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4526 -122.0821 -121.5416 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.3986 122.8088 115.933 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.1043 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0387 115.1091 122.5255 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.1101 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.613 -122.8088 -115.933 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7296 -118.4372 -98.4958 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9916 120.9326 -179.5626 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4318 3.9939 0.7207 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8911 60.7678 80.6854 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3709 -59.8624 -0.3814 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9475 -176.8012 179.9019 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0888 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0396 122.5255 115.1091 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.4657 -121.5416 -122.0821 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.2806 117.2238 122.0821 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5909 -120.2508 -122.8088 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0963 -4.3178 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.225 -117.9094 -115.1091 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0966 4.616 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.3981 120.549 122.8088 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8001 118.4372 98.4958 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8075 -60.7678 -80.6854 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.361 0.6631 -0.7207 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.0314 -178.5419 -179.9019 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0447 -125.6356 179.5626 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4371 55.1594 0.3814 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7139 -98.4958 -118.4372 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4906 0.7207 -0.6631 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9334 -179.5626 125.6356 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8948 80.6854 60.7678 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9007 179.9019 178.5419 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3247 -0.3814 -55.1594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707252 -2.501915 1.040094 2 6 0 0.202710 -2.091288 0.085299 3 6 0 0.740992 -0.819208 0.095880 4 6 0 -0.953697 0.438663 -0.260126 5 6 0 -1.997776 -0.457853 -0.379085 6 6 0 -2.402102 -1.245444 0.681389 7 1 0 -1.153581 -3.475756 0.964367 8 1 0 0.222497 -2.630886 -0.845851 9 1 0 -2.257790 -0.788225 -1.369963 10 1 0 -2.347866 -0.843540 1.676156 11 1 0 -3.173798 -1.977795 0.534840 12 1 0 -0.609848 -2.129588 2.043058 13 1 0 1.395795 -0.513039 -0.698353 14 1 0 0.928339 -0.343211 1.040523 15 1 0 -0.808190 0.943715 0.676775 16 1 0 -0.624787 0.988532 -1.121970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381405 0.000000 3 C 2.412561 1.381321 0.000000 4 C 3.224640 2.803079 2.140316 0.000000 5 C 2.803160 2.779551 2.803037 1.381301 0.000000 6 C 2.140071 2.802824 3.225451 2.412581 1.381443 7 H 1.073923 2.128153 3.376525 4.106338 3.409584 8 H 2.106621 1.076381 2.106626 3.338958 3.141584 9 H 3.339053 3.141628 3.338016 2.106573 1.076379 10 H 2.417932 3.254710 3.469712 2.708678 2.120220 11 H 2.571737 3.408192 4.106164 3.376401 2.128029 12 H 1.074268 2.120033 2.708019 3.466815 3.253893 13 H 3.376482 2.128011 1.073924 2.572527 3.409003 14 H 2.708350 2.120086 1.074255 2.417659 3.254317 15 H 3.466202 3.253154 2.417706 1.074259 2.119988 16 H 4.106645 3.409918 2.572243 1.073924 2.128146 6 7 8 9 10 6 C 0.000000 7 H 2.571609 0.000000 8 H 3.337728 2.425754 0.000000 9 H 2.106638 3.727089 3.133994 0.000000 10 H 1.074257 2.976830 4.020185 3.047952 0.000000 11 H 1.073931 2.551403 3.723930 2.425371 1.808673 12 H 2.418270 1.808698 3.047932 4.020409 2.192999 13 H 4.106596 4.247546 2.425626 3.724980 4.445505 14 H 3.469126 3.762051 3.047963 4.019938 3.374592 15 H 2.707950 4.442266 4.019761 3.047965 2.561961 16 H 3.376626 4.956035 3.727508 2.425915 3.762312 11 12 13 14 15 11 H 0.000000 12 H 2.978524 0.000000 13 H 4.954539 3.761804 0.000000 14 H 4.444671 2.561686 1.808604 0.000000 15 H 3.761843 3.369164 2.978366 2.191809 0.000000 16 H 4.247536 4.443005 2.552825 2.976930 1.808626 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 -1.069014 1.206938 0.179161 2 6 0 -1.389694 0.001289 -0.414011 3 6 0 -1.071224 -1.205621 0.177590 4 6 0 1.069091 -1.206941 0.179125 5 6 0 1.389856 -0.001352 -0.413883 6 6 0 1.071056 1.205638 0.177662 7 1 0 -1.274410 2.124987 -0.338824 8 1 0 -1.566841 0.002195 -1.475714 9 1 0 1.567150 -0.002115 -1.475560 10 1 0 1.098128 1.281365 1.248905 11 1 0 1.276989 2.122475 -0.342271 12 1 0 -1.094870 1.280638 1.250587 13 1 0 -1.277842 -2.122556 -0.341883 14 1 0 -1.097760 -1.281046 1.248865 15 1 0 1.094048 -1.280592 1.250566 16 1 0 1.274980 -2.125059 -0.338543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354100 3.7584432 2.3802547 ********************************************************************** 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 -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09240 -1.03913 -0.94466 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62742 -0.61205 Alpha occ. eigenvalues -- -0.56351 -0.54064 -0.52289 -0.50443 -0.48520 Alpha occ. eigenvalues -- -0.47664 -0.31342 -0.29219 Alpha virt. eigenvalues -- 0.14569 0.17062 0.26437 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35700 0.37641 0.38687 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43032 0.48108 0.53557 Alpha virt. eigenvalues -- 0.59317 0.63306 0.84109 0.87172 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00485 1.01012 1.07041 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12977 1.16185 1.18647 Alpha virt. eigenvalues -- 1.25695 1.25791 1.31752 1.32584 1.32655 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37365 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46691 1.47399 1.61227 1.78594 Alpha virt. eigenvalues -- 1.84864 1.86651 1.97388 2.11079 2.63461 Alpha virt. eigenvalues -- 2.69581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342099 0.439120 -0.105861 -0.020024 -0.032986 0.081314 2 C 0.439120 5.282011 0.439306 -0.032966 -0.086020 -0.032995 3 C -0.105861 0.439306 5.342152 0.081069 -0.032968 -0.020023 4 C -0.020024 -0.032966 0.081069 5.342032 0.439315 -0.105859 5 C -0.032986 -0.086020 -0.032968 0.439315 5.282021 0.439133 6 C 0.081314 -0.032995 -0.020023 -0.105859 0.439133 5.342131 7 H 0.392458 -0.044234 0.003248 0.000121 0.000418 -0.009515 8 H -0.043460 0.407762 -0.043449 0.000474 -0.000293 0.000474 9 H 0.000479 -0.000294 0.000469 -0.043464 0.407769 -0.043459 10 H -0.016258 -0.000076 0.000330 0.000907 -0.054269 0.395187 11 H -0.009502 0.000419 0.000121 0.003250 -0.044261 0.392460 12 H 0.395201 -0.054315 0.000912 0.000333 -0.000075 -0.016261 13 H 0.003249 -0.044250 0.392472 -0.009472 0.000416 0.000120 14 H 0.000907 -0.054299 0.395208 -0.016274 -0.000075 0.000332 15 H 0.000335 -0.000076 -0.016288 0.395209 -0.054324 0.000915 16 H 0.000121 0.000416 -0.009492 0.392463 -0.044221 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043460 0.000479 -0.016258 -0.009502 0.395201 2 C -0.044234 0.407762 -0.000294 -0.000076 0.000419 -0.054315 3 C 0.003248 -0.043449 0.000469 0.000330 0.000121 0.000912 4 C 0.000121 0.000474 -0.043464 0.000907 0.003250 0.000333 5 C 0.000418 -0.000293 0.407769 -0.054269 -0.044261 -0.000075 6 C -0.009515 0.000474 -0.043459 0.395187 0.392460 -0.016261 7 H 0.468324 -0.002367 -0.000007 0.000224 -0.000081 -0.023469 8 H -0.002367 0.469691 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469713 0.002371 -0.002372 -0.000006 10 H 0.000224 -0.000006 0.002371 0.477337 -0.023476 -0.001571 11 H -0.000081 -0.000007 -0.002372 -0.023476 0.468380 0.000227 12 H -0.023469 0.002373 -0.000006 -0.001571 0.000227 0.477411 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000907 0.000335 0.000121 2 C -0.044250 -0.054299 -0.000076 0.000416 3 C 0.392472 0.395208 -0.016288 -0.009492 4 C -0.009472 -0.016274 0.395209 0.392463 5 C 0.000416 -0.000075 -0.054324 -0.044221 6 C 0.000120 0.000332 0.000915 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002367 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468353 -0.023484 0.000227 -0.000080 14 H -0.023484 0.477393 -0.001575 0.000225 15 H 0.000227 -0.001575 0.477453 -0.023477 16 H -0.000080 0.000225 -0.023477 0.468309 Mulliken charges: 1 1 C -0.427191 2 C -0.219509 3 C -0.427206 4 C -0.427115 5 C -0.219579 6 C -0.427202 7 H 0.214973 8 H 0.208778 9 H 0.208765 10 H 0.217657 11 H 0.214933 12 H 0.217597 13 H 0.214917 14 H 0.217633 15 H 0.217591 16 H 0.214957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005379 2 C -0.010730 3 C 0.005344 4 C 0.005433 5 C -0.010814 6 C 0.005388 Electronic spatial extent (au): = 587.7858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0002 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7163 ZZ= -36.1413 XY= 0.0054 XZ= -0.0005 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9301 YY= 3.1776 ZZ= 2.7525 XY= 0.0054 XZ= -0.0005 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -0.0029 ZZZ= 1.4123 XYY= -0.0013 XXY= -0.0028 XXZ= -2.2476 XZZ= -0.0008 YZZ= 0.0022 YYZ= -1.4216 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2035 YYYY= -307.7426 ZZZZ= -89.1427 XXXY= 0.0377 XXXZ= -0.0035 YYYX= -0.0056 YYYZ= -0.0051 ZZZX= -0.0007 ZZZY= -0.0006 XXYY= -116.4812 XXZZ= -75.9994 YYZZ= -68.2229 XXYZ= 0.0055 YYXZ= -0.0004 ZZXY= 0.0139 N-N= 2.288351026170D+02 E-N=-9.960163516968D+02 KE= 2.312141923341D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FTS|RHF|3-21G|C6H10|AMS111|26-Nov-201 3|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,-0.7072521833,-2.5019147423,1.0400935234|C,0.2027102956,-2.09128 82496,0.0852985443|C,0.7409916832,-0.8192080943,0.0958800868|C,-0.9536 970498,0.4386632042,-0.2601261273|C,-1.9977758601,-0.4578531264,-0.379 0854445|C,-2.4021021324,-1.2454439191,0.6813893616|H,-1.1535812468,-3. 4757555415,0.9643666225|H,0.2224965018,-2.6308864776,-0.8458506802|H,- 2.2577901027,-0.7882246971,-1.3699632731|H,-2.3478657191,-0.8435399813 ,1.6761555204|H,-3.1737977834,-1.9777945017,0.5348402175|H,-0.60984759 8,-2.1295884233,2.0430579986|H,1.3957952054,-0.5130389587,-0.698352766 9|H,0.9283385774,-0.3432110627,1.0405232626|H,-0.8081904013,0.94371505 69,0.676774956|H,-0.6247869865,0.9885315144,-1.1219699919||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6028023|RMSD=7.921e-009|RMSF=3.304e-00 5|Dipole=0.0071571,0.0253046,0.0563938|Quadrupole=-1.8876796,-0.026624 5,1.9143041,3.1354214,-0.9270221,0.5471303|PG=C01 [X(C6H10)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 8 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 16:10:42 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=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: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2_retry.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7072521833,-2.5019147423,1.0400935234 C,0,0.2027102956,-2.0912882496,0.0852985443 C,0,0.7409916832,-0.8192080943,0.0958800868 C,0,-0.9536970498,0.4386632042,-0.2601261273 C,0,-1.9977758601,-0.4578531264,-0.3790854445 C,0,-2.4021021324,-1.2454439191,0.6813893616 H,0,-1.1535812468,-3.4757555415,0.9643666225 H,0,0.2224965018,-2.6308864776,-0.8458506802 H,0,-2.2577901027,-0.7882246971,-1.3699632731 H,0,-2.3478657191,-0.8435399813,1.6761555204 H,0,-3.1737977834,-1.9777945017,0.5348402175 H,0,-0.609847598,-2.1295884233,2.0430579986 H,0,1.3957952054,-0.5130389587,-0.6983527669 H,0,0.9283385774,-0.3432110627,1.0405232626 H,0,-0.8081904013,0.9437150569,0.676774956 H,0,-0.6247869865,0.9885315144,-1.1219699919 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1403 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3742 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6422 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8521 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0368 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4216 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.678 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4525 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4598 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3795 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6358 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8651 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0821 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.372 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6877 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3779 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3747 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0636 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8572 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6502 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6896 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6782 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4567 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.451 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3915 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4015 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0448 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8672 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6266 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6938 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8199 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8022 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0247 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4025 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.393 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9848 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0973 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2461 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.251 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4526 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3986 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.1043 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0387 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1101 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.613 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7296 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9916 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4318 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8911 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3709 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9475 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0888 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.0396 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.4657 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2806 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5909 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0963 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.225 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0966 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3981 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8001 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8075 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.361 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.0314 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0447 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4371 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7139 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4906 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9334 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8948 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9007 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3247 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 -0.707252 -2.501915 1.040094 2 6 0 0.202710 -2.091288 0.085299 3 6 0 0.740992 -0.819208 0.095880 4 6 0 -0.953697 0.438663 -0.260126 5 6 0 -1.997776 -0.457853 -0.379085 6 6 0 -2.402102 -1.245444 0.681389 7 1 0 -1.153581 -3.475756 0.964367 8 1 0 0.222497 -2.630886 -0.845851 9 1 0 -2.257790 -0.788225 -1.369963 10 1 0 -2.347866 -0.843540 1.676156 11 1 0 -3.173798 -1.977795 0.534840 12 1 0 -0.609848 -2.129588 2.043058 13 1 0 1.395795 -0.513039 -0.698353 14 1 0 0.928339 -0.343211 1.040523 15 1 0 -0.808190 0.943715 0.676775 16 1 0 -0.624787 0.988532 -1.121970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381405 0.000000 3 C 2.412561 1.381321 0.000000 4 C 3.224640 2.803079 2.140316 0.000000 5 C 2.803160 2.779551 2.803037 1.381301 0.000000 6 C 2.140071 2.802824 3.225451 2.412581 1.381443 7 H 1.073923 2.128153 3.376525 4.106338 3.409584 8 H 2.106621 1.076381 2.106626 3.338958 3.141584 9 H 3.339053 3.141628 3.338016 2.106573 1.076379 10 H 2.417932 3.254710 3.469712 2.708678 2.120220 11 H 2.571737 3.408192 4.106164 3.376401 2.128029 12 H 1.074268 2.120033 2.708019 3.466815 3.253893 13 H 3.376482 2.128011 1.073924 2.572527 3.409003 14 H 2.708350 2.120086 1.074255 2.417659 3.254317 15 H 3.466202 3.253154 2.417706 1.074259 2.119988 16 H 4.106645 3.409918 2.572243 1.073924 2.128146 6 7 8 9 10 6 C 0.000000 7 H 2.571609 0.000000 8 H 3.337728 2.425754 0.000000 9 H 2.106638 3.727089 3.133994 0.000000 10 H 1.074257 2.976830 4.020185 3.047952 0.000000 11 H 1.073931 2.551403 3.723930 2.425371 1.808673 12 H 2.418270 1.808698 3.047932 4.020409 2.192999 13 H 4.106596 4.247546 2.425626 3.724980 4.445505 14 H 3.469126 3.762051 3.047963 4.019938 3.374592 15 H 2.707950 4.442266 4.019761 3.047965 2.561961 16 H 3.376626 4.956035 3.727508 2.425915 3.762312 11 12 13 14 15 11 H 0.000000 12 H 2.978524 0.000000 13 H 4.954539 3.761804 0.000000 14 H 4.444671 2.561686 1.808604 0.000000 15 H 3.761843 3.369164 2.978366 2.191809 0.000000 16 H 4.247536 4.443005 2.552825 2.976930 1.808626 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 -1.069014 1.206938 0.179161 2 6 0 -1.389694 0.001289 -0.414011 3 6 0 -1.071224 -1.205621 0.177590 4 6 0 1.069091 -1.206941 0.179125 5 6 0 1.389856 -0.001352 -0.413883 6 6 0 1.071056 1.205638 0.177662 7 1 0 -1.274410 2.124987 -0.338824 8 1 0 -1.566841 0.002195 -1.475714 9 1 0 1.567150 -0.002115 -1.475560 10 1 0 1.098128 1.281365 1.248905 11 1 0 1.276989 2.122475 -0.342271 12 1 0 -1.094870 1.280638 1.250587 13 1 0 -1.277842 -2.122556 -0.341883 14 1 0 -1.097760 -1.281046 1.248865 15 1 0 1.094048 -1.280592 1.250566 16 1 0 1.274980 -2.125059 -0.338543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354100 3.7584432 2.3802547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8351026170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\TransitionStates\Boat\ams_ts_boat_hf321g_qst2_retry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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. SCF Done: E(RHF) = -231.602802286 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -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=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 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= 8.25D-03 6.14D-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= 1.96D-05 1.00D-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 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.00D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.00D-12 3.19D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.23D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-12 4.61D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -11.16952 -11.16896 -11.16862 -11.16834 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09240 -1.03913 -0.94466 -0.87854 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66474 -0.62742 -0.61205 Alpha occ. eigenvalues -- -0.56351 -0.54064 -0.52289 -0.50443 -0.48520 Alpha occ. eigenvalues -- -0.47664 -0.31342 -0.29219 Alpha virt. eigenvalues -- 0.14569 0.17062 0.26437 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35700 0.37641 0.38687 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43032 0.48108 0.53557 Alpha virt. eigenvalues -- 0.59317 0.63306 0.84109 0.87172 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00485 1.01012 1.07041 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12977 1.16185 1.18647 Alpha virt. eigenvalues -- 1.25695 1.25791 1.31752 1.32584 1.32655 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37365 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46691 1.47399 1.61227 1.78594 Alpha virt. eigenvalues -- 1.84864 1.86651 1.97388 2.11079 2.63461 Alpha virt. eigenvalues -- 2.69581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342099 0.439120 -0.105861 -0.020024 -0.032986 0.081314 2 C 0.439120 5.282011 0.439306 -0.032966 -0.086020 -0.032995 3 C -0.105861 0.439306 5.342152 0.081069 -0.032968 -0.020023 4 C -0.020024 -0.032966 0.081069 5.342032 0.439315 -0.105859 5 C -0.032986 -0.086020 -0.032968 0.439315 5.282021 0.439133 6 C 0.081314 -0.032995 -0.020023 -0.105859 0.439133 5.342131 7 H 0.392458 -0.044234 0.003248 0.000121 0.000418 -0.009515 8 H -0.043460 0.407762 -0.043449 0.000474 -0.000293 0.000474 9 H 0.000479 -0.000294 0.000469 -0.043464 0.407769 -0.043459 10 H -0.016258 -0.000076 0.000330 0.000907 -0.054269 0.395187 11 H -0.009502 0.000419 0.000121 0.003250 -0.044261 0.392460 12 H 0.395201 -0.054315 0.000912 0.000333 -0.000075 -0.016261 13 H 0.003249 -0.044250 0.392472 -0.009472 0.000416 0.000120 14 H 0.000907 -0.054299 0.395208 -0.016274 -0.000075 0.000332 15 H 0.000335 -0.000076 -0.016288 0.395209 -0.054324 0.000915 16 H 0.000121 0.000416 -0.009492 0.392463 -0.044221 0.003247 7 8 9 10 11 12 1 C 0.392458 -0.043460 0.000479 -0.016258 -0.009502 0.395201 2 C -0.044234 0.407762 -0.000294 -0.000076 0.000419 -0.054315 3 C 0.003248 -0.043449 0.000469 0.000330 0.000121 0.000912 4 C 0.000121 0.000474 -0.043464 0.000907 0.003250 0.000333 5 C 0.000418 -0.000293 0.407769 -0.054269 -0.044261 -0.000075 6 C -0.009515 0.000474 -0.043459 0.395187 0.392460 -0.016261 7 H 0.468324 -0.002367 -0.000007 0.000224 -0.000081 -0.023469 8 H -0.002367 0.469691 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469713 0.002371 -0.002372 -0.000006 10 H 0.000224 -0.000006 0.002371 0.477337 -0.023476 -0.001571 11 H -0.000081 -0.000007 -0.002372 -0.023476 0.468380 0.000227 12 H -0.023469 0.002373 -0.000006 -0.001571 0.000227 0.477411 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000907 0.000335 0.000121 2 C -0.044250 -0.054299 -0.000076 0.000416 3 C 0.392472 0.395208 -0.016288 -0.009492 4 C -0.009472 -0.016274 0.395209 0.392463 5 C 0.000416 -0.000075 -0.054324 -0.044221 6 C 0.000120 0.000332 0.000915 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002367 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468353 -0.023484 0.000227 -0.000080 14 H -0.023484 0.477393 -0.001575 0.000225 15 H 0.000227 -0.001575 0.477453 -0.023477 16 H -0.000080 0.000225 -0.023477 0.468309 Mulliken charges: 1 1 C -0.427191 2 C -0.219509 3 C -0.427206 4 C -0.427115 5 C -0.219579 6 C -0.427202 7 H 0.214973 8 H 0.208778 9 H 0.208765 10 H 0.217657 11 H 0.214933 12 H 0.217597 13 H 0.214917 14 H 0.217633 15 H 0.217591 16 H 0.214957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005379 2 C -0.010730 3 C 0.005344 4 C 0.005433 5 C -0.010814 6 C 0.005388 APT charges: 1 1 C 0.064422 2 C -0.168708 3 C 0.064109 4 C 0.064500 5 C -0.168815 6 C 0.064274 7 H 0.004934 8 H 0.022900 9 H 0.022897 10 H 0.003718 11 H 0.004840 12 H 0.003653 13 H 0.004895 14 H 0.003742 15 H 0.003688 16 H 0.004953 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073009 2 C -0.145809 3 C 0.072746 4 C 0.073141 5 C -0.145918 6 C 0.072832 Electronic spatial extent (au): = 587.7858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0002 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7163 ZZ= -36.1413 XY= 0.0054 XZ= -0.0005 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9301 YY= 3.1776 ZZ= 2.7525 XY= 0.0054 XZ= -0.0005 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -0.0029 ZZZ= 1.4123 XYY= -0.0013 XXY= -0.0028 XXZ= -2.2476 XZZ= -0.0008 YZZ= 0.0022 YYZ= -1.4216 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2035 YYYY= -307.7426 ZZZZ= -89.1427 XXXY= 0.0377 XXXZ= -0.0035 YYYX= -0.0056 YYYZ= -0.0051 ZZZX= -0.0007 ZZZY= -0.0006 XXYY= -116.4812 XXZZ= -75.9994 YYZZ= -68.2229 XXYZ= 0.0055 YYXZ= -0.0004 ZZXY= 0.0139 N-N= 2.288351026170D+02 E-N=-9.960163520841D+02 KE= 2.312141924806D+02 Exact polarizability: 63.752 0.014 74.235 -0.002 -0.004 50.336 Approx polarizability: 59.556 0.016 74.156 -0.002 -0.006 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 --- -839.7596 -6.4243 -5.3113 -0.0008 -0.0006 -0.0006 Low frequencies --- 3.2182 155.1703 381.9608 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2409531 1.1553362 0.3269218 Diagonal vibrational hyperpolarizability: 0.0287457 0.0528531 -0.5192204 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 -- -839.7596 155.1703 381.9608 Red. masses -- 8.4545 2.2252 5.3958 Frc consts -- 3.5128 0.0316 0.4638 IR Inten -- 1.6099 0.0000 0.0612 Raman Activ -- 27.0067 0.1942 42.2242 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.1767 441.8072 459.2425 Red. masses -- 4.5458 2.1415 2.1534 Frc consts -- 0.4183 0.2463 0.2676 IR Inten -- 0.0000 12.1905 0.0093 Raman Activ -- 21.0954 18.2000 1.7968 Depolar (P) -- 0.7500 0.7500 0.1161 Depolar (U) -- 0.8571 0.8571 0.2080 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 0.12 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.18 10 1 -0.22 -0.16 -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 0.12 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.19 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.22 0.06 16 1 0.23 -0.16 0.03 -0.04 0.00 -0.09 -0.03 -0.02 0.15 7 8 9 A A A Frequencies -- 459.8535 494.2141 858.5029 Red. masses -- 1.7187 1.8142 1.4365 Frc consts -- 0.2141 0.2611 0.6238 IR Inten -- 2.7827 0.0410 0.1348 Raman Activ -- 0.6390 8.1905 5.1390 Depolar (P) -- 0.7442 0.1985 0.7304 Depolar (U) -- 0.8534 0.3313 0.8442 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 -0.02 2 6 0.02 0.00 0.13 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.04 -0.01 4 6 -0.02 0.08 0.03 0.05 -0.09 -0.02 0.00 -0.04 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.08 0.03 0.05 0.09 -0.02 0.00 0.03 -0.02 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.37 0.03 0.13 8 1 0.11 0.00 0.11 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.15 0.00 -0.09 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.10 -0.35 0.05 0.12 0.32 -0.04 -0.22 -0.08 -0.01 11 1 0.04 0.04 0.27 -0.01 -0.03 -0.25 0.37 0.03 0.13 12 1 -0.08 0.37 -0.05 -0.12 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.39 -0.03 0.12 14 1 -0.08 -0.37 -0.05 -0.12 -0.32 -0.04 0.20 0.07 0.00 15 1 -0.10 0.35 0.05 0.12 -0.32 -0.04 -0.20 0.07 0.00 16 1 0.04 -0.04 0.27 -0.01 0.03 -0.25 0.39 -0.03 0.12 10 11 12 A A A Frequencies -- 865.4114 872.1208 886.1167 Red. masses -- 1.2602 1.4574 1.0880 Frc consts -- 0.5561 0.6531 0.5033 IR Inten -- 15.8497 71.6551 7.4196 Raman Activ -- 1.1374 6.2542 0.6303 Depolar (P) -- 0.7499 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 -0.04 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.30 -0.06 -0.04 -0.37 -0.01 0.04 -0.37 0.07 0.20 8 1 -0.01 -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 0.11 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.29 -0.06 -0.04 -0.39 0.01 -0.04 0.37 0.07 0.20 12 1 -0.36 0.12 0.03 0.13 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.27 -0.06 0.05 -0.39 0.01 0.04 0.37 0.07 -0.20 14 1 0.38 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.37 0.12 -0.03 0.13 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.05 -0.37 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2471 1085.2457 1106.0062 Red. masses -- 1.2292 1.0424 1.8261 Frc consts -- 0.6973 0.7233 1.3161 IR Inten -- 0.0001 0.0000 2.6513 Raman Activ -- 0.7794 3.8240 7.0895 Depolar (P) -- 0.7500 0.7500 0.0492 Depolar (U) -- 0.8571 0.8571 0.0939 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 -0.15 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 -0.16 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 -0.15 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3147 1131.3044 1160.7037 Red. masses -- 1.0767 1.9118 1.2590 Frc consts -- 0.7948 1.4417 0.9994 IR Inten -- 0.2055 26.5642 0.1520 Raman Activ -- 0.0001 0.1133 19.3193 Depolar (P) -- 0.6407 0.7500 0.3190 Depolar (U) -- 0.7810 0.8571 0.4837 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 0.16 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 0.18 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.16 -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 0.18 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.31 -0.27 -0.35 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.6099 1188.2688 1198.0956 Red. masses -- 1.2212 1.2197 1.2364 Frc consts -- 0.9725 1.0147 1.0457 IR Inten -- 31.4532 0.0000 0.0001 Raman Activ -- 2.9769 5.4640 6.9373 Depolar (P) -- 0.7500 0.1511 0.7500 Depolar (U) -- 0.8571 0.2626 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 -0.02 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 -- 1218.4367 1396.6394 1403.2015 Red. masses -- 1.2708 1.4484 2.0927 Frc consts -- 1.1116 1.6646 2.4277 IR Inten -- 20.3653 3.5196 2.1085 Raman Activ -- 3.2393 7.0441 2.6073 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 0.10 -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 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.06 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.42 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.06 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.07 0.42 -0.07 16 1 -0.13 0.05 -0.10 -0.12 -0.09 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.7339 1423.6832 1583.0957 Red. masses -- 1.8760 1.3463 1.3350 Frc consts -- 2.2216 1.6077 1.9713 IR Inten -- 0.1070 0.0000 10.4248 Raman Activ -- 9.9472 8.8805 0.0186 Depolar (P) -- 0.0502 0.7499 0.7494 Depolar (U) -- 0.0956 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -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 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 0.20 -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 -- 1599.8013 1671.5033 1687.1217 Red. masses -- 1.1980 1.2694 1.3911 Frc consts -- 1.8066 2.0896 2.3330 IR Inten -- 0.0000 0.5751 3.3110 Raman Activ -- 9.3324 3.5368 18.4289 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 0.01 -0.09 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 0.07 0.02 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 -0.02 -0.02 -0.01 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 0.02 -0.02 -0.01 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 0.08 0.02 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 -0.01 -0.09 -0.04 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 -0.04 0.16 0.42 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.18 0.02 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.18 0.02 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 0.11 0.47 -0.08 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 0.04 0.16 0.42 12 1 0.05 -0.26 0.03 -0.04 0.32 -0.06 -0.11 0.47 -0.08 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 0.05 -0.05 0.01 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 0.03 0.04 0.00 15 1 -0.05 0.26 0.03 -0.04 0.32 0.06 -0.03 0.04 0.00 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 -0.05 -0.05 0.01 31 32 33 A A A Frequencies -- 1687.2601 1747.8128 3301.9567 Red. masses -- 1.3323 2.8585 1.0710 Frc consts -- 2.2347 5.1449 6.8799 IR Inten -- 5.2040 0.0000 0.4058 Raman Activ -- 15.5204 22.3461 20.7003 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.01 -0.06 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.01 0.09 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.00 4 6 0.00 0.09 -0.04 -0.02 -0.12 0.03 0.00 0.02 0.00 5 6 -0.01 -0.06 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 0.00 -0.02 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.05 0.08 0.11 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 0.14 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.14 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.00 0.06 -0.02 0.01 0.30 -0.08 0.00 0.01 0.19 11 1 -0.05 0.08 0.11 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 0.00 0.06 -0.02 0.01 -0.30 0.07 0.00 -0.01 -0.20 13 1 -0.03 -0.17 0.43 -0.01 0.00 0.20 0.05 0.21 0.13 14 1 -0.11 -0.46 -0.08 -0.02 -0.30 -0.08 0.00 0.01 -0.18 15 1 0.11 -0.46 -0.08 -0.01 0.30 0.08 0.00 -0.01 0.18 16 1 0.02 -0.17 0.43 -0.01 0.00 -0.20 0.04 -0.21 -0.12 34 35 36 A A A Frequencies -- 3302.7969 3307.2403 3308.8832 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8062 6.9703 6.9368 IR Inten -- 0.0008 27.4493 31.0758 Raman Activ -- 26.8684 77.6921 2.1267 Depolar (P) -- 0.7500 0.6997 0.7500 Depolar (U) -- 0.8571 0.8233 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 0.15 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.01 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 -0.01 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.15 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4433 3324.5712 3379.7909 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9313 7.5044 IR Inten -- 30.8795 1.1429 0.0000 Raman Activ -- 0.2665 361.5836 23.5406 Depolar (P) -- 0.7160 0.0786 0.7500 Depolar (U) -- 0.8345 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.00 -0.02 -0.36 0.00 0.03 0.30 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 0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.06 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 -- 3383.8879 3396.8111 3403.6310 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6029 IR Inten -- 1.5905 12.6218 40.0448 Raman Activ -- 36.0290 92.0939 97.9228 Depolar (P) -- 0.7500 0.7500 0.6022 Depolar (U) -- 0.8571 0.8571 0.7517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 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 -- 397.92240 480.18318 758.21348 X 1.00000 0.00037 -0.00001 Y -0.00037 1.00000 -0.00001 Z 0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21767 0.18038 0.11423 Rotational constants (GHZ): 4.53541 3.75844 2.38025 1 imaginary frequencies ignored. Zero-point vibrational energy 398749.3 (Joules/Mol) 95.30337 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.26 549.56 568.57 635.66 660.75 (Kelvin) 661.63 711.06 1235.19 1245.13 1254.79 1274.92 1411.79 1561.42 1591.29 1610.44 1627.69 1669.99 1672.73 1709.65 1723.79 1753.06 2009.45 2018.89 2039.80 2048.36 2277.72 2301.75 2404.92 2427.39 2427.59 2514.71 4750.77 4751.98 4758.38 4760.74 4773.05 4783.31 4862.76 4868.65 4887.25 4897.06 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157505 Thermal correction to Enthalpy= 0.158449 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444353 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.560 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.598 8.943 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.031 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 0.257258D-56 -56.589631 -130.302442 Total V=0 0.185412D+14 13.268138 30.551017 Vib (Bot) 0.645991D-69 -69.189774 -159.315341 Vib (Bot) 1 0.130477D+01 0.115534 0.266027 Vib (Bot) 2 0.472712D+00 -0.325404 -0.749270 Vib (Bot) 3 0.452616D+00 -0.344270 -0.792711 Vib (Bot) 4 0.390718D+00 -0.408136 -0.939768 Vib (Bot) 5 0.370599D+00 -0.431096 -0.992636 Vib (Bot) 6 0.369919D+00 -0.431893 -0.994470 Vib (Bot) 7 0.334258D+00 -0.475918 -1.095841 Vib (V=0) 0.465582D+01 0.667996 1.538117 Vib (V=0) 1 0.189729D+01 0.278134 0.640428 Vib (V=0) 2 0.118808D+01 0.074846 0.172340 Vib (V=0) 3 0.117443D+01 0.069829 0.160786 Vib (V=0) 4 0.113456D+01 0.054826 0.126241 Vib (V=0) 5 0.112237D+01 0.050136 0.115442 Vib (V=0) 6 0.112196D+01 0.049979 0.115081 Vib (V=0) 7 0.110144D+01 0.041960 0.096617 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136253D+06 5.134345 11.822266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111285 0.000006165 -0.000000175 2 6 0.000030481 -0.000032582 0.000001582 3 6 0.000064652 0.000041527 -0.000016091 4 6 0.000022548 0.000081145 -0.000014129 5 6 -0.000011886 -0.000000460 -0.000011210 6 6 0.000028905 -0.000121157 0.000037399 7 1 0.000016384 -0.000015137 0.000019463 8 1 -0.000002174 0.000013914 0.000005947 9 1 0.000011430 0.000006290 0.000005097 10 1 0.000015052 -0.000008134 -0.000011887 11 1 -0.000042763 0.000034226 0.000026014 12 1 -0.000009137 -0.000011179 -0.000010520 13 1 0.000006385 0.000013908 -0.000002454 14 1 -0.000004674 -0.000014789 -0.000006688 15 1 -0.000023564 0.000010940 -0.000016149 16 1 0.000009645 -0.000004678 -0.000006199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121157 RMS 0.000033041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081051 RMS 0.000020972 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07798 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01702 0.03080 0.03118 0.03763 0.03993 Eigenvalues --- 0.04920 0.04996 0.05483 0.05884 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06912 0.07536 Eigenvalues --- 0.08520 0.08739 0.10151 0.13075 0.13196 Eigenvalues --- 0.14246 0.16302 0.22104 0.38576 0.38610 Eigenvalues --- 0.38962 0.39086 0.39273 0.39609 0.39768 Eigenvalues --- 0.39804 0.39882 0.40183 0.40266 0.48040 Eigenvalues --- 0.48524 0.57804 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 -0.55527 0.55514 0.14996 0.14994 -0.14986 R10 D41 D21 D6 D34 1 -0.14985 0.11767 -0.11748 -0.11738 0.11729 Angle between quadratic step and forces= 75.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107123 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00007 0.00000 0.00008 0.00008 2.61055 R2 4.04415 -0.00004 0.00000 -0.00017 -0.00017 4.04398 R3 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R4 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R5 2.61032 0.00007 0.00000 0.00023 0.00023 2.61055 R6 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R7 4.04461 0.00003 0.00000 -0.00063 -0.00063 4.04398 R8 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R10 2.61028 0.00006 0.00000 0.00027 0.00027 2.61055 R11 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R13 2.61055 0.00008 0.00000 0.00000 0.00000 2.61055 R14 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R15 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80422 0.00000 0.00000 0.00020 0.00020 1.80442 A2 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A3 2.07436 0.00000 0.00000 0.00003 0.00003 2.07439 A4 1.76342 0.00002 0.00000 0.00064 0.00064 1.76406 A5 1.59561 -0.00001 0.00000 -0.00048 -0.00048 1.59512 A6 2.00182 -0.00001 0.00000 -0.00017 -0.00017 2.00165 A7 2.12368 0.00004 0.00000 0.00011 0.00011 2.12379 A8 2.04993 -0.00002 0.00000 -0.00004 -0.00004 2.04989 A9 2.05006 -0.00002 0.00000 -0.00017 -0.00017 2.04989 A10 1.80431 -0.00001 0.00000 0.00010 0.00010 1.80442 A11 2.08804 0.00001 0.00000 0.00006 0.00006 2.08810 A12 2.07459 0.00000 0.00000 -0.00020 -0.00020 2.07439 A13 1.76422 0.00001 0.00000 -0.00016 -0.00016 1.76406 A14 1.59474 0.00000 0.00000 0.00038 0.00038 1.59512 A15 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A16 1.80429 -0.00002 0.00000 0.00013 0.00013 1.80442 A17 1.59479 0.00002 0.00000 0.00034 0.00034 1.59513 A18 1.76389 0.00000 0.00000 0.00017 0.00017 1.76406 A19 2.07445 -0.00001 0.00000 -0.00006 -0.00006 2.07439 A20 2.08829 0.00001 0.00000 -0.00019 -0.00019 2.08810 A21 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A22 2.12369 0.00005 0.00000 0.00010 0.00010 2.12379 A23 2.05001 -0.00002 0.00000 -0.00011 -0.00011 2.04989 A24 2.04991 -0.00002 0.00000 -0.00001 -0.00001 2.04989 A25 1.80452 -0.00001 0.00000 -0.00010 -0.00011 1.80442 A26 1.59526 0.00000 0.00000 -0.00013 -0.00013 1.59512 A27 1.76356 0.00003 0.00000 0.00049 0.00049 1.76406 A28 2.07462 0.00000 0.00000 -0.00024 -0.00024 2.07439 A29 2.08788 0.00000 0.00000 0.00022 0.00022 2.08810 A30 2.00178 -0.00001 0.00000 -0.00013 -0.00013 2.00165 D1 1.13132 -0.00001 0.00000 -0.00117 -0.00117 1.13015 D2 -1.63716 0.00000 0.00000 -0.00085 -0.00085 -1.63801 D3 3.07221 0.00001 0.00000 -0.00027 -0.00027 3.07194 D4 0.30373 0.00002 0.00000 0.00006 0.00006 0.30379 D5 -0.60027 0.00000 0.00000 -0.00072 -0.00072 -0.60100 D6 2.91443 0.00000 0.00000 -0.00040 -0.00040 2.91404 D7 -0.00170 0.00000 0.00000 0.00170 0.00170 0.00000 D8 -2.09869 0.00001 0.00000 0.00200 0.00200 -2.09669 D9 2.16859 0.00002 0.00000 0.00211 0.00211 2.17070 D10 -2.17211 -0.00001 0.00000 0.00141 0.00141 -2.17070 D11 2.01409 0.00000 0.00000 0.00171 0.00171 2.01580 D12 -0.00182 0.00000 0.00000 0.00182 0.00182 0.00000 D13 2.09507 0.00000 0.00000 0.00162 0.00162 2.09669 D14 -0.00192 0.00001 0.00000 0.00192 0.00192 0.00000 D15 -2.01783 0.00001 0.00000 0.00203 0.00203 -2.01580 D16 -1.12975 0.00001 0.00000 -0.00040 -0.00040 -1.13015 D17 -3.07163 0.00001 0.00000 -0.00031 -0.00031 -3.07194 D18 0.60095 0.00000 0.00000 0.00005 0.00005 0.60100 D19 1.63871 0.00001 0.00000 -0.00070 -0.00070 1.63801 D20 -0.30318 0.00000 0.00000 -0.00061 -0.00061 -0.30379 D21 -2.91378 0.00000 0.00000 -0.00025 -0.00025 -2.91403 D22 -0.00155 0.00000 0.00000 0.00155 0.00155 0.00000 D23 2.09509 0.00000 0.00000 0.00160 0.00160 2.09669 D24 -2.17234 0.00000 0.00000 0.00164 0.00164 -2.17070 D25 2.16911 0.00001 0.00000 0.00159 0.00159 2.17070 D26 -2.01744 0.00000 0.00000 0.00164 0.00164 -2.01580 D27 -0.00168 0.00000 0.00000 0.00168 0.00168 0.00000 D28 -2.09832 0.00001 0.00000 0.00163 0.00163 -2.09669 D29 -0.00169 0.00000 0.00000 0.00169 0.00169 0.00000 D30 2.01408 0.00000 0.00000 0.00172 0.00172 2.01580 D31 1.13097 -0.00001 0.00000 -0.00082 -0.00082 1.13015 D32 -1.63725 -0.00001 0.00000 -0.00075 -0.00075 -1.63800 D33 -0.59971 -0.00001 0.00000 -0.00128 -0.00128 -0.60100 D34 2.91525 -0.00002 0.00000 -0.00121 -0.00121 2.91404 D35 3.07256 -0.00001 0.00000 -0.00061 -0.00062 3.07194 D36 0.30433 -0.00001 0.00000 -0.00054 -0.00054 0.30379 D37 -1.12947 0.00000 0.00000 -0.00068 -0.00068 -1.13015 D38 0.60197 -0.00001 0.00000 -0.00098 -0.00098 0.60100 D39 -3.07062 -0.00004 0.00000 -0.00133 -0.00133 -3.07194 D40 1.63877 0.00000 0.00000 -0.00077 -0.00077 1.63800 D41 -2.91297 -0.00001 0.00000 -0.00107 -0.00107 -2.91404 D42 -0.30237 -0.00003 0.00000 -0.00142 -0.00142 -0.30379 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003216 0.001800 NO RMS Displacement 0.001071 0.001200 YES Predicted change in Energy=-2.046722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP64|Freq|RHF|3-21G|C6H10|AMS111|26-Nov-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Title Card Required||0,1|C,-0.7072521833,-2.5019147423,1.0400935234|C, 0.2027102956,-2.0912882496,0.0852985443|C,0.7409916832,-0.8192080943,0 .0958800868|C,-0.9536970498,0.4386632042,-0.2601261273|C,-1.9977758601 ,-0.4578531264,-0.3790854445|C,-2.4021021324,-1.2454439191,0.681389361 6|H,-1.1535812468,-3.4757555415,0.9643666225|H,0.2224965018,-2.6308864 776,-0.8458506802|H,-2.2577901027,-0.7882246971,-1.3699632731|H,-2.347 8657191,-0.8435399813,1.6761555204|H,-3.1737977834,-1.9777945017,0.534 8402175|H,-0.609847598,-2.1295884233,2.0430579986|H,1.3957952054,-0.51 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Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 16:11:12 2013.