ARMCI configured for 4000 cluster nodes. Network protocol is 'PORTALS'. ============================== echo of input deck ============================== start carot_ground_small echo #permanent_dir /dtemp/brab894 #memory stack 975 mb heap 100 mb global 600 mb noverify #memory stack 825 mb heap 100 mb global 1650 mb noverify memory stack 1000 mb heap 100 mb global 1650 mb noverify geometry units angstrom C -0.49472543 12.65908582 -0.77943278 C 0.49472543 -12.65908582 0.77943278 C 0.52183062 13.68428303 -1.31904962 C -0.52183062 -13.68428303 1.31904962 C 1.48726216 14.18070117 -0.25380153 C -1.48726216 -14.18070117 0.25380153 C 2.27767078 13.00716997 0.31160269 C -2.27767078 -13.00716997 -0.31160269 C 1.44510829 11.77887082 0.60440663 C -1.44510829 -11.77887082 -0.60440663 C 0.20674339 11.59720847 0.09753253 C -0.20674339 -11.59720847 -0.09753253 C -0.60898626 10.40290908 0.36697606 C 0.60898626 -10.40290908 -0.36697606 C -0.21757403 9.11806561 0.26763341 C 0.21757403 -9.11806561 -0.26763341 C -1.03748074 7.94689407 0.50841609 C 1.03748074 -7.94689407 -0.50841609 C -0.47903929 6.71912833 0.31685933 C 0.47903929 -6.71912833 -0.31685933 C -1.08545657 5.43410330 0.48090632 C 1.08545657 -5.43410330 -0.48090632 C -0.42733775 4.26869550 0.24892140 C 0.42733775 -4.26869550 -0.24892140 C -0.95958224 2.93943819 0.38289709 C 0.95958224 -2.93943819 -0.38289709 C -0.14209619 1.88073516 0.09739641 C 0.14209619 -1.88073516 -0.09739641 C -0.44639996 0.49089918 0.15424391 C 0.44639996 -0.49089918 -0.15424391 C -1.58034733 13.38437010 0.04556613 C 1.58034733 -13.38437010 -0.04556613 C -1.16794215 11.99427416 -1.99624657 C 1.16794215 -11.99427416 1.99624657 C 2.14200959 10.80627284 1.52033149 C -2.14200959 -10.80627284 -1.52033149 C -2.46034200 8.14574362 0.95326688 C 2.46034200 -8.14574362 -0.95326688 C -2.38816798 2.77792744 0.82835988 C 2.38816798 -2.77792744 -0.82835988 H -0.02267881 14.51721889 -1.77126771 H 1.09758809 13.21602678 -2.12353957 H 0.02267881 -14.51721889 1.77126771 H -1.09758809 -13.21602678 2.12353957 H 0.93879858 14.67599624 0.55082424 H 2.16610494 14.92802598 -0.66995319 H -0.93879858 -14.67599624 -0.55082424 H -2.16610494 -14.92802598 0.66995319 H 2.79800971 13.30732685 1.22548141 H 3.07358230 12.72411557 -0.39026171 H -2.79800971 -13.30732685 -1.22548141 H -3.07358230 -12.72411557 0.39026171 H -1.64903842 10.59600411 0.60663929 H 1.64903842 -10.59600411 -0.60663929 H 0.80035711 8.91213660 -0.04424067 H -0.80035711 -8.91213660 0.04424067 H 0.55837034 6.70321125 -0.00556223 H -0.55837034 -6.70321125 0.00556223 H -2.11779534 5.39296634 0.80198147 H 2.11779534 -5.39296634 -0.80198147 H 0.60785352 4.33118086 -0.07432483 H -0.60785352 -4.33118086 0.07432483 H 0.87018819 2.12237887 -0.21443065 H -0.87018819 -2.12237887 0.21443065 H -1.44164739 0.18748811 0.45834443 H 1.44164739 -0.18748811 -0.45834443 H -2.11131450 14.10504358 -0.58043449 H -1.15178422 13.91969711 0.89223574 H -2.32079220 12.68753038 0.43903379 H 1.15178422 -13.91969711 -0.89223574 H 2.11131450 -14.10504358 0.58043449 H 2.32079220 -12.68753038 -0.43903379 H -0.44649154 11.41568234 -2.57484021 H -1.59175257 12.75891558 -2.65098810 H -1.97405440 11.32180249 -1.70501282 H 1.97405440 -11.32180249 1.70501282 H 1.59175257 -12.75891558 2.65098810 H 0.44649154 -11.41568234 2.57484021 H 1.47621560 10.04999815 1.92458179 H 2.60191738 11.34410209 2.35346193 H 2.95760151 10.29019936 1.00285128 H -2.60191738 -11.34410209 -2.35346193 H -1.47621560 -10.04999815 -1.92458179 H -2.95760151 -10.29019936 -1.00285128 H -2.98042708 7.20705123 1.11954480 H -3.02607440 8.71068800 0.20827905 H -2.50079199 8.71864188 1.88258950 H 3.02607440 -8.71068800 -0.20827905 H 2.98042708 -7.20705123 -1.11954480 H 2.50079199 -8.71864188 -1.88258950 H -3.07024495 3.27146071 0.13213729 H -2.54389683 3.23797695 1.80689120 H -2.68713449 1.73668840 0.90165500 H 2.68713449 -1.73668840 -0.90165500 H 2.54389683 -3.23797695 -1.80689120 H 3.07024495 -3.27146071 -0.13213729 end basis spherical * library 6-31g end scf thresh 1.0e-8 tol2e 1.0e-12 singlet rhf maxiter 200 end tce maxiter 4 freeze core 40 #tilesize 25 #tilesize 30 tilesize 24 diis 0 #tilesize 18 thresh 1.0d-5 maxiter 100 bwccsd targetsym ag end mrccdata improvetiling #subgroups 3200 subgroups 1200 #subgroups 1600#for 48k bwcorr rootmucilage 1.0 cas 4 4 end set tce:icrun t task tce energy ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = nid06503 program = ./nwchem date = Thu Oct 20 15:03:33 2011 compiled = Fri_Oct_14_14:58:47_2011 source = /tmp/work/apra/project-mrcc nwchem branch = Development input = nwchem.nw prefix = carot_ground_small. data base = ./carot_ground_small.db status = startup nproc = 24000 time left = -1s Memory information ------------------ heap = 13107201 doubles = 100.0 Mbytes stack = 131072001 doubles = 1000.0 Mbytes global = 216268800 doubles = 1650.0 Mbytes (distinct from heap & stack) total = 360448002 doubles = 2750.0 Mbytes verify = no hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) CI symmetry detected ------ auto-z ------ Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.49479387 -12.65908029 0.77947920 2 C 6.0000 0.49479387 12.65908029 -0.77947920 3 C 6.0000 0.52172061 -13.68427469 1.31917967 4 C 6.0000 -0.52172061 13.68427469 -1.31917967 5 C 6.0000 1.48723230 -14.18070061 0.25400786 6 C 6.0000 -1.48723230 14.18070061 -0.25400786 7 C 6.0000 2.27768454 -13.00717375 -0.31134438 8 C 6.0000 -2.27768454 13.00717375 0.31134438 9 C 6.0000 1.44514511 -11.77887591 -0.60421939 10 C 6.0000 -1.44514511 11.77887591 0.60421939 11 C 6.0000 0.20674204 -11.59720927 -0.09744011 12 C 6.0000 -0.20674204 11.59720927 0.09744011 13 C 6.0000 -0.60896634 -10.40291105 -0.36695321 14 C 6.0000 0.60896634 10.40291105 0.36695321 15 C 6.0000 -0.21756066 -9.11806722 -0.26758948 16 C 6.0000 0.21756066 9.11806722 0.26758948 17 C 6.0000 -1.03744828 -7.94689666 -0.50844190 18 C 6.0000 1.03744828 7.94689666 0.50844190 19 C 6.0000 -0.47902039 -6.71913007 -0.31685105 20 C 6.0000 0.47902039 6.71913007 0.31685105 21 C 6.0000 -1.08542430 -5.43410567 -0.48095239 22 C 6.0000 1.08542430 5.43410567 0.48095239 23 C 6.0000 -0.42732214 -4.26869683 -0.24892544 24 C 6.0000 0.42732214 4.26869683 0.24892544 25 C 6.0000 -0.95955550 -2.93944000 -0.38295016 26 C 6.0000 0.95955550 2.93944000 0.38295016 27 C 6.0000 -0.14209024 -1.88073570 -0.09739470 28 C 6.0000 0.14209024 1.88073570 0.09739470 29 C 6.0000 -0.44638867 -0.49089987 -0.15427440 30 C 6.0000 0.44638867 0.49089987 0.15427440 31 C 6.0000 -1.58035395 -13.38436921 -0.04559697 32 C 6.0000 1.58035395 13.38436921 0.04559697 33 C 6.0000 -1.16810208 -11.99426006 1.99623769 34 C 6.0000 1.16810208 11.99426006 -1.99623769 35 C 6.0000 2.14211638 -10.80628452 -1.52009801 36 C 6.0000 -2.14211638 10.80628452 1.52009801 37 C 6.0000 -2.46027606 -8.14574808 -0.95339893 38 C 6.0000 2.46027606 8.14574808 0.95339893 39 C 6.0000 -2.38810744 -2.77793113 -0.82852202 40 C 6.0000 2.38810744 2.77793113 0.82852202 41 H 1.0000 -0.02282363 -14.51720714 1.77136212 42 H 1.0000 1.09741762 -13.21601354 2.12371005 43 H 1.0000 0.02282363 14.51720714 -1.77136212 44 H 1.0000 -1.09741762 13.21601354 -2.12371005 45 H 1.0000 0.93882918 -14.67600059 -0.55065609 46 H 1.0000 2.16604306 -14.92802317 0.67021578 47 H 1.0000 -0.93882918 14.67600059 0.55065609 48 H 1.0000 -2.16604306 14.92802317 -0.67021578 49 H 1.0000 2.79809233 -13.30733707 -1.22518178 50 H 1.0000 3.07354322 -12.72411530 0.39057831 51 H 1.0000 -2.79809233 13.30733707 1.22518178 52 H 1.0000 -3.07354322 12.72411530 -0.39057831 53 H 1.0000 -1.64900053 -10.59600689 -0.60669379 54 H 1.0000 1.64900053 10.59600689 0.60669379 55 H 1.0000 0.80034706 -8.91213691 0.04436018 56 H 1.0000 -0.80034706 8.91213691 -0.04436018 57 H 1.0000 0.55836488 -6.70321163 0.00564883 58 H 1.0000 -0.55836488 6.70321163 -0.00564883 59 H 1.0000 -2.11773877 -5.39297006 -0.80210585 60 H 1.0000 2.11773877 5.39297006 0.80210585 61 H 1.0000 0.60784464 -4.33118082 0.07439946 62 H 1.0000 -0.60784464 4.33118082 -0.07439946 63 H 1.0000 0.87017038 -2.12237810 0.21451048 64 H 1.0000 -0.87017038 2.12237810 -0.21451048 65 H 1.0000 -1.44161288 -0.18749006 -0.45845217 66 H 1.0000 1.44161288 0.18749006 0.45845217 67 H 1.0000 -2.11136898 -14.10503815 0.58036828 68 H 1.0000 -1.15172724 -13.91970215 -0.89223064 69 H 1.0000 -2.32076855 -12.68753154 -0.43912522 70 H 1.0000 1.15172724 13.91970215 0.89223064 71 H 1.0000 2.11136898 14.10503815 -0.58036828 72 H 1.0000 2.32076855 12.68753154 0.43912522 73 H 1.0000 -0.44669477 -11.41566495 2.57488204 74 H 1.0000 -1.59196256 -12.75889683 2.65095225 75 H 1.0000 -1.97419180 -11.32178972 1.70493855 76 H 1.0000 1.97419180 11.32178972 -1.70493855 77 H 1.0000 1.59196256 12.75889683 -2.65095225 78 H 1.0000 0.44669477 11.41566495 -2.57488204 79 H 1.0000 1.47635352 -10.05001200 -1.92440364 80 H 1.0000 2.60208675 -11.34411963 -2.35319012 81 H 1.0000 2.95766957 -10.29020822 -1.00255956 82 H 1.0000 -2.60208675 11.34411963 2.35319012 83 H 1.0000 -1.47635352 10.05001200 1.92440364 84 H 1.0000 -2.95766957 10.29020822 1.00255956 85 H 1.0000 -2.98034786 -7.20705640 -1.11972238 86 H 1.0000 -3.02606520 -8.71068710 -0.20845013 87 H 1.0000 -2.50065623 -8.71865247 -1.88272081 88 H 1.0000 3.02606520 8.71068710 0.20845013 89 H 1.0000 2.98034786 7.20705640 1.11972238 90 H 1.0000 2.50065623 8.71865247 1.88272081 91 H 1.0000 -3.07023741 -3.27145928 -0.13234772 92 H 1.0000 -2.54376267 -3.23798700 -1.80706206 93 H 1.0000 -2.68706763 -1.73669235 -0.90184663 94 H 1.0000 2.68706763 1.73669235 0.90184663 95 H 1.0000 2.54376267 3.23798700 1.80706206 96 H 1.0000 3.07023741 3.27145928 0.13234772 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 3641.6949202492 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name Ci Group number 3 Group order 2 No. of unique centers 48 Symmetry unique atoms 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 42 45 46 49 50 53 55 57 59 61 63 65 67 68 69 73 74 75 79 80 81 85 86 87 91 92 93 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 3 1.54130 2 Stretch 1 11 1.54554 3 Stretch 1 31 1.54442 4 Stretch 1 33 1.54137 5 Stretch 2 4 1.54130 6 Stretch 2 12 1.54554 7 Stretch 2 32 1.54442 8 Stretch 2 34 1.54137 9 Stretch 3 5 1.52093 10 Stretch 3 41 1.09306 11 Stretch 3 42 1.09452 12 Stretch 4 6 1.52093 13 Stretch 4 43 1.09306 14 Stretch 4 44 1.09452 15 Stretch 5 7 1.52368 16 Stretch 5 45 1.09250 17 Stretch 5 46 1.09202 18 Stretch 6 8 1.52368 19 Stretch 6 47 1.09250 20 Stretch 6 48 1.09202 21 Stretch 7 9 1.51249 22 Stretch 7 49 1.09363 23 Stretch 7 50 1.09828 24 Stretch 8 10 1.51249 25 Stretch 8 51 1.09363 26 Stretch 8 52 1.09828 27 Stretch 9 11 1.35036 28 Stretch 9 35 1.50683 29 Stretch 10 12 1.35036 30 Stretch 10 36 1.50683 31 Stretch 11 13 1.47118 32 Stretch 12 14 1.47118 33 Stretch 13 15 1.34681 34 Stretch 13 53 1.08463 35 Stretch 14 16 1.34681 36 Stretch 14 54 1.08463 37 Stretch 15 17 1.44978 38 Stretch 15 55 1.08437 39 Stretch 16 18 1.44978 40 Stretch 16 56 1.08437 41 Stretch 17 19 1.36234 42 Stretch 17 37 1.50398 43 Stretch 18 20 1.36234 44 Stretch 18 38 1.50398 45 Stretch 19 21 1.43036 46 Stretch 19 57 1.08647 47 Stretch 20 22 1.43036 48 Stretch 20 58 1.08647 49 Stretch 21 23 1.35835 50 Stretch 21 59 1.08190 51 Stretch 22 24 1.35835 52 Stretch 22 60 1.08190 53 Stretch 23 25 1.43811 54 Stretch 23 61 1.08628 55 Stretch 24 26 1.43811 56 Stretch 24 62 1.08628 57 Stretch 25 27 1.36772 58 Stretch 25 39 1.50512 59 Stretch 26 28 1.36772 60 Stretch 26 40 1.50512 61 Stretch 27 29 1.42389 62 Stretch 27 63 1.08644 63 Stretch 28 30 1.42389 64 Stretch 28 64 1.08644 65 Stretch 29 30 1.36242 66 Stretch 29 65 1.08400 67 Stretch 30 66 1.08400 68 Stretch 31 67 1.09232 69 Stretch 31 68 1.08954 70 Stretch 31 69 1.09026 71 Stretch 32 70 1.08954 72 Stretch 32 71 1.09232 73 Stretch 32 72 1.09026 74 Stretch 33 73 1.09088 75 Stretch 33 74 1.09224 76 Stretch 33 75 1.08943 77 Stretch 34 76 1.08943 78 Stretch 34 77 1.09224 79 Stretch 34 78 1.09088 80 Stretch 35 79 1.08566 81 Stretch 35 80 1.09311 82 Stretch 35 81 1.09513 83 Stretch 36 82 1.09311 84 Stretch 36 83 1.08566 85 Stretch 36 84 1.09513 86 Stretch 37 85 1.08595 87 Stretch 37 86 1.09280 88 Stretch 37 87 1.09247 89 Stretch 38 88 1.09280 90 Stretch 38 89 1.08595 91 Stretch 38 90 1.09247 92 Stretch 39 91 1.09249 93 Stretch 39 92 1.09244 94 Stretch 39 93 1.08579 95 Stretch 40 94 1.08579 96 Stretch 40 95 1.09244 97 Stretch 40 96 1.09249 98 Bend 1 3 5 112.98827 99 Bend 1 3 41 108.85367 100 Bend 1 3 42 108.64568 101 Bend 1 11 9 122.46471 102 Bend 1 11 13 114.20584 103 Bend 1 31 67 110.20549 104 Bend 1 31 68 111.67560 105 Bend 1 31 69 111.71689 106 Bend 1 33 73 111.01537 107 Bend 1 33 74 109.92276 108 Bend 1 33 75 112.23326 109 Bend 2 4 6 112.98827 110 Bend 2 4 43 108.85367 111 Bend 2 4 44 108.64568 112 Bend 2 12 10 122.46471 113 Bend 2 12 14 114.20584 114 Bend 2 32 70 111.67560 115 Bend 2 32 71 110.20549 116 Bend 2 32 72 111.71689 117 Bend 2 34 76 112.23326 118 Bend 2 34 77 109.92276 119 Bend 2 34 78 111.01537 120 Bend 3 1 11 110.87359 121 Bend 3 1 31 109.77143 122 Bend 3 1 33 107.37160 123 Bend 3 5 7 109.74276 124 Bend 3 5 45 110.19051 125 Bend 3 5 46 110.55163 126 Bend 4 2 12 110.87359 127 Bend 4 2 32 109.77143 128 Bend 4 2 34 107.37160 129 Bend 4 6 8 109.74276 130 Bend 4 6 47 110.19051 131 Bend 4 6 48 110.55163 132 Bend 5 3 41 110.93176 133 Bend 5 3 42 108.69483 134 Bend 5 7 9 114.31587 135 Bend 5 7 49 110.21333 136 Bend 5 7 50 109.71197 137 Bend 6 4 43 110.93176 138 Bend 6 4 44 108.69483 139 Bend 6 8 10 114.31587 140 Bend 6 8 51 110.21333 141 Bend 6 8 52 109.71197 142 Bend 7 5 45 109.65178 143 Bend 7 5 46 110.24412 144 Bend 7 9 11 122.77840 145 Bend 7 9 35 112.78481 146 Bend 8 6 47 109.65178 147 Bend 8 6 48 110.24412 148 Bend 8 10 12 122.77840 149 Bend 8 10 36 112.78481 150 Bend 9 7 49 108.84580 151 Bend 9 7 50 108.25998 152 Bend 9 11 13 123.29506 153 Bend 9 35 79 113.09988 154 Bend 9 35 80 109.89466 155 Bend 9 35 81 111.18521 156 Bend 10 8 51 108.84580 157 Bend 10 8 52 108.25998 158 Bend 10 12 14 123.29506 159 Bend 10 36 82 109.89466 160 Bend 10 36 83 113.09988 161 Bend 10 36 84 111.18521 162 Bend 11 1 31 109.79080 163 Bend 11 1 33 110.47715 164 Bend 11 9 35 124.43478 165 Bend 11 13 15 126.85530 166 Bend 11 13 53 115.31718 167 Bend 12 2 32 109.79080 168 Bend 12 2 34 110.47715 169 Bend 12 10 36 124.43478 170 Bend 12 14 16 126.85530 171 Bend 12 14 54 115.31718 172 Bend 13 15 17 126.44498 173 Bend 13 15 55 118.37235 174 Bend 14 16 18 126.44498 175 Bend 14 16 56 118.37235 176 Bend 15 13 53 117.69802 177 Bend 15 17 19 118.21978 178 Bend 15 17 37 118.51253 179 Bend 16 14 54 117.69802 180 Bend 16 18 20 118.21978 181 Bend 16 18 38 118.51253 182 Bend 17 15 55 115.16607 183 Bend 17 19 21 128.29672 184 Bend 17 19 57 116.50865 185 Bend 17 37 85 112.58747 186 Bend 17 37 86 110.88391 187 Bend 17 37 87 110.85315 188 Bend 18 16 56 115.16607 189 Bend 18 20 22 128.29672 190 Bend 18 20 58 116.50865 191 Bend 18 38 88 110.88391 192 Bend 18 38 89 112.58747 193 Bend 18 38 90 110.85315 194 Bend 19 17 37 123.26753 195 Bend 19 21 23 123.07842 196 Bend 19 21 59 118.21196 197 Bend 20 18 38 123.26753 198 Bend 20 22 24 123.07842 199 Bend 20 22 60 118.21196 200 Bend 21 19 57 115.19418 201 Bend 21 23 25 126.71217 202 Bend 21 23 61 117.59247 203 Bend 22 20 58 115.19418 204 Bend 22 24 26 126.71217 205 Bend 22 24 62 117.59247 206 Bend 23 21 59 118.70934 207 Bend 23 25 27 118.34766 208 Bend 23 25 39 118.55742 209 Bend 24 22 60 118.70934 210 Bend 24 26 28 118.34766 211 Bend 24 26 40 118.55742 212 Bend 25 23 61 115.69515 213 Bend 25 27 29 128.27827 214 Bend 25 27 63 116.40111 215 Bend 25 39 91 110.82395 216 Bend 25 39 92 110.80688 217 Bend 25 39 93 112.59588 218 Bend 26 24 62 115.69515 219 Bend 26 28 30 128.27827 220 Bend 26 28 64 116.40111 221 Bend 26 40 94 112.59588 222 Bend 26 40 95 110.80688 223 Bend 26 40 96 110.82395 224 Bend 27 25 39 123.09488 225 Bend 27 29 30 123.66288 226 Bend 27 29 65 118.72589 227 Bend 28 26 40 123.09488 228 Bend 28 30 29 123.66288 229 Bend 28 30 66 118.72589 230 Bend 29 27 63 115.32058 231 Bend 29 30 66 117.61122 232 Bend 30 28 64 115.32058 233 Bend 30 29 65 117.61122 234 Bend 31 1 33 108.49583 235 Bend 32 2 34 108.49583 236 Bend 41 3 42 106.49705 237 Bend 43 4 44 106.49705 238 Bend 45 5 46 106.40898 239 Bend 47 6 48 106.40898 240 Bend 49 7 50 105.06754 241 Bend 51 8 52 105.06754 242 Bend 67 31 68 108.20274 243 Bend 67 31 69 107.36072 244 Bend 68 31 69 107.50133 245 Bend 70 32 71 108.20274 246 Bend 70 32 72 107.50133 247 Bend 71 32 72 107.36072 248 Bend 73 33 74 108.05813 249 Bend 73 33 75 107.68302 250 Bend 74 33 75 107.77438 251 Bend 76 34 77 107.77438 252 Bend 76 34 78 107.68302 253 Bend 77 34 78 108.05813 254 Bend 79 35 80 108.47961 255 Bend 79 35 81 107.72221 256 Bend 80 35 81 106.18069 257 Bend 82 36 83 108.47961 258 Bend 82 36 84 106.18069 259 Bend 83 36 84 107.72221 260 Bend 85 37 86 107.65696 261 Bend 85 37 87 107.77699 262 Bend 86 37 87 106.83671 263 Bend 88 38 89 107.65696 264 Bend 88 38 90 106.83671 265 Bend 89 38 90 107.77699 266 Bend 91 39 92 106.95324 267 Bend 91 39 93 107.71780 268 Bend 92 39 93 107.70569 269 Bend 94 40 95 107.70569 270 Bend 94 40 96 107.71780 271 Bend 95 40 96 106.95324 272 Torsion 1 3 5 7 60.09444 273 Torsion 1 3 5 45 -60.74803 274 Torsion 1 3 5 46 -178.09098 275 Torsion 1 11 9 7 -2.71053 276 Torsion 1 11 9 35 176.73612 277 Torsion 1 11 13 15 133.19844 278 Torsion 1 11 13 53 -42.53972 279 Torsion 2 4 6 8 -60.09444 280 Torsion 2 4 6 47 60.74803 281 Torsion 2 4 6 48 178.09098 282 Torsion 2 12 10 8 2.71053 283 Torsion 2 12 10 36 -176.73612 284 Torsion 2 12 14 16 -133.19844 285 Torsion 2 12 14 54 42.53972 286 Torsion 3 1 11 9 16.93316 287 Torsion 3 1 11 13 -165.13553 288 Torsion 3 1 31 67 60.43723 289 Torsion 3 1 31 68 -59.85901 290 Torsion 3 1 31 69 179.70096 291 Torsion 3 1 33 73 65.02491 292 Torsion 3 1 33 74 -54.47676 293 Torsion 3 1 33 75 -174.40657 294 Torsion 3 5 7 9 -43.90520 295 Torsion 3 5 7 49 -166.86831 296 Torsion 3 5 7 50 77.90626 297 Torsion 4 2 12 10 -16.93316 298 Torsion 4 2 12 14 165.13553 299 Torsion 4 2 32 70 59.85901 300 Torsion 4 2 32 71 -60.43723 301 Torsion 4 2 32 72 -179.70096 302 Torsion 4 2 34 76 174.40657 303 Torsion 4 2 34 77 54.47676 304 Torsion 4 2 34 78 -65.02491 305 Torsion 4 6 8 10 43.90520 306 Torsion 4 6 8 51 166.86831 307 Torsion 4 6 8 52 -77.90626 308 Torsion 5 3 1 11 -45.73165 309 Torsion 5 3 1 31 75.74452 310 Torsion 5 3 1 33 -166.50181 311 Torsion 5 7 9 11 16.58021 312 Torsion 5 7 9 35 -162.92478 313 Torsion 6 4 2 12 45.73165 314 Torsion 6 4 2 32 -75.74452 315 Torsion 6 4 2 34 166.50181 316 Torsion 6 8 10 12 -16.58021 317 Torsion 6 8 10 36 162.92478 318 Torsion 7 5 3 41 -177.35115 319 Torsion 7 5 3 42 -60.58217 320 Torsion 7 9 11 13 179.54689 321 Torsion 7 9 35 79 166.16431 322 Torsion 7 9 35 80 44.77671 323 Torsion 7 9 35 81 -72.48750 324 Torsion 8 6 4 43 177.35115 325 Torsion 8 6 4 44 60.58217 326 Torsion 8 10 12 14 -179.54689 327 Torsion 8 10 36 82 -44.77671 328 Torsion 8 10 36 83 -166.16431 329 Torsion 8 10 36 84 72.48750 330 Torsion 9 7 5 45 77.26214 331 Torsion 9 7 5 46 -165.90344 332 Torsion 9 11 1 31 -104.53163 333 Torsion 9 11 1 33 135.84704 334 Torsion 9 11 13 15 -48.88972 335 Torsion 9 11 13 53 135.37212 336 Torsion 10 8 6 47 -77.26214 337 Torsion 10 8 6 48 165.90344 338 Torsion 10 12 2 32 104.53163 339 Torsion 10 12 2 34 -135.84704 340 Torsion 10 12 14 16 48.88972 341 Torsion 10 12 14 54 -135.37212 342 Torsion 11 1 3 41 -169.43830 343 Torsion 11 1 3 42 74.97294 344 Torsion 11 1 31 67 -177.43947 345 Torsion 11 1 31 68 62.26429 346 Torsion 11 1 31 69 -58.17574 347 Torsion 11 1 33 73 -55.99528 348 Torsion 11 1 33 74 -175.49695 349 Torsion 11 1 33 75 64.57324 350 Torsion 11 9 7 49 140.28089 351 Torsion 11 9 7 50 -106.02433 352 Torsion 11 9 35 79 -13.33108 353 Torsion 11 9 35 80 -134.71868 354 Torsion 11 9 35 81 108.01711 355 Torsion 11 13 15 17 -178.61120 356 Torsion 11 13 15 55 -0.17112 357 Torsion 12 2 4 43 169.43830 358 Torsion 12 2 4 44 -74.97294 359 Torsion 12 2 32 70 -62.26429 360 Torsion 12 2 32 71 177.43947 361 Torsion 12 2 32 72 58.17574 362 Torsion 12 2 34 76 -64.57324 363 Torsion 12 2 34 77 175.49695 364 Torsion 12 2 34 78 55.99528 365 Torsion 12 10 8 51 -140.28089 366 Torsion 12 10 8 52 106.02433 367 Torsion 12 10 36 82 134.71868 368 Torsion 12 10 36 83 13.33108 369 Torsion 12 10 36 84 -108.01711 370 Torsion 12 14 16 18 178.61120 371 Torsion 12 14 16 56 0.17112 372 Torsion 13 11 1 31 73.39969 373 Torsion 13 11 1 33 -46.22164 374 Torsion 13 11 9 35 -1.00645 375 Torsion 13 15 17 19 177.94602 376 Torsion 13 15 17 37 -1.91491 377 Torsion 14 12 2 32 -73.39969 378 Torsion 14 12 2 34 46.22164 379 Torsion 14 12 10 36 1.00645 380 Torsion 14 16 18 20 -177.94602 381 Torsion 14 16 18 38 1.91491 382 Torsion 15 17 19 21 -179.59372 383 Torsion 15 17 19 57 0.14702 384 Torsion 15 17 37 85 -179.13169 385 Torsion 15 17 37 86 60.18195 386 Torsion 15 17 37 87 -58.31298 387 Torsion 16 18 20 22 179.59372 388 Torsion 16 18 20 58 -0.14702 389 Torsion 16 18 38 88 -60.18195 390 Torsion 16 18 38 89 179.13169 391 Torsion 16 18 38 90 58.31298 392 Torsion 17 15 13 53 -2.96246 393 Torsion 17 19 21 23 179.47232 394 Torsion 17 19 21 59 -0.33127 395 Torsion 18 16 14 54 2.96246 396 Torsion 18 20 22 24 -179.47232 397 Torsion 18 20 22 60 0.33127 398 Torsion 19 17 15 55 -0.53750 399 Torsion 19 17 37 85 1.01487 400 Torsion 19 17 37 86 -119.67150 401 Torsion 19 17 37 87 121.83358 402 Torsion 19 21 23 25 -179.72696 403 Torsion 19 21 23 61 0.09679 404 Torsion 20 18 16 56 0.53750 405 Torsion 20 18 38 88 119.67150 406 Torsion 20 18 38 89 -1.01487 407 Torsion 20 18 38 90 -121.83358 408 Torsion 20 22 24 26 179.72696 409 Torsion 20 22 24 62 -0.09679 410 Torsion 21 19 17 37 0.26013 411 Torsion 21 23 25 27 179.70361 412 Torsion 21 23 25 39 -0.22487 413 Torsion 22 20 18 38 -0.26013 414 Torsion 22 24 26 28 -179.70361 415 Torsion 22 24 26 40 0.22487 416 Torsion 23 21 19 57 -0.27129 417 Torsion 23 25 27 29 -179.82630 418 Torsion 23 25 27 63 0.09991 419 Torsion 23 25 39 91 59.57015 420 Torsion 23 25 39 92 -59.00206 421 Torsion 23 25 39 93 -179.70212 422 Torsion 24 22 20 58 0.27129 423 Torsion 24 26 28 30 179.82630 424 Torsion 24 26 28 64 -0.09991 425 Torsion 24 26 40 94 179.70212 426 Torsion 24 26 40 95 59.00206 427 Torsion 24 26 40 96 -59.57015 428 Torsion 25 23 21 59 0.07570 429 Torsion 25 27 29 30 179.92685 430 Torsion 25 27 29 65 -0.03665 431 Torsion 26 24 22 60 -0.07570 432 Torsion 26 28 30 29 -179.92685 433 Torsion 26 28 30 66 0.03665 434 Torsion 27 25 23 61 -0.12304 435 Torsion 27 25 39 91 -120.35472 436 Torsion 27 25 39 92 121.07307 437 Torsion 27 25 39 93 0.37301 438 Torsion 27 29 30 28 180.00000 439 Torsion 27 29 30 66 0.03612 440 Torsion 28 26 24 62 0.12304 441 Torsion 28 26 40 94 -0.37301 442 Torsion 28 26 40 95 -121.07307 443 Torsion 28 26 40 96 120.35472 444 Torsion 28 30 29 65 -0.03612 445 Torsion 29 27 25 39 0.09872 446 Torsion 29 30 28 64 0.00000 447 Torsion 30 28 26 40 -0.09872 448 Torsion 30 29 27 63 0.00000 449 Torsion 31 1 3 41 -47.96214 450 Torsion 31 1 3 42 -163.55089 451 Torsion 31 1 33 73 -176.39489 452 Torsion 31 1 33 74 64.10343 453 Torsion 31 1 33 75 -55.82638 454 Torsion 32 2 4 43 47.96214 455 Torsion 32 2 4 44 163.55089 456 Torsion 32 2 34 76 55.82638 457 Torsion 32 2 34 77 -64.10343 458 Torsion 32 2 34 78 176.39489 459 Torsion 33 1 3 41 69.79154 460 Torsion 33 1 3 42 -45.79722 461 Torsion 33 1 31 67 -56.61457 462 Torsion 33 1 31 68 -176.91082 463 Torsion 33 1 31 69 62.64915 464 Torsion 34 2 4 43 -69.79154 465 Torsion 34 2 4 44 45.79722 466 Torsion 34 2 32 70 176.91082 467 Torsion 34 2 32 71 56.61457 468 Torsion 34 2 32 72 -62.64915 469 Torsion 35 9 7 49 -39.22410 470 Torsion 35 9 7 50 74.47068 471 Torsion 36 10 8 51 39.22410 472 Torsion 36 10 8 52 -74.47068 473 Torsion 37 17 15 55 179.60157 474 Torsion 37 17 19 57 -179.99913 475 Torsion 38 18 16 56 -179.60157 476 Torsion 38 18 20 58 179.99913 477 Torsion 39 25 23 61 179.94848 478 Torsion 39 25 27 63 -179.97508 479 Torsion 40 26 24 62 -179.94848 480 Torsion 40 26 28 64 179.97508 481 Torsion 41 3 5 45 61.80638 482 Torsion 41 3 5 46 -55.53657 483 Torsion 42 3 5 45 178.57537 484 Torsion 42 3 5 46 61.23241 485 Torsion 43 4 6 47 -61.80638 486 Torsion 43 4 6 48 55.53657 487 Torsion 44 4 6 47 -178.57537 488 Torsion 44 4 6 48 -61.23241 489 Torsion 45 5 7 49 -45.70097 490 Torsion 45 5 7 50 -160.92639 491 Torsion 46 5 7 49 71.13345 492 Torsion 46 5 7 50 -44.09198 493 Torsion 47 6 8 51 45.70097 494 Torsion 47 6 8 52 160.92639 495 Torsion 48 6 8 51 -71.13345 496 Torsion 48 6 8 52 44.09198 497 Torsion 53 13 15 55 175.47761 498 Torsion 54 14 16 56 -175.47761 499 Torsion 57 19 21 59 179.92513 500 Torsion 58 20 22 60 -179.92513 501 Torsion 59 21 23 61 179.89944 502 Torsion 60 22 24 62 -179.89944 503 Torsion 63 27 29 65 -179.96353 504 Torsion 64 28 30 66 179.96353 505 Torsion 65 29 30 66 180.00000 XYZ format geometry ------------------- 96 geometry C -0.49479387 -12.65908029 0.77947920 C 0.49479387 12.65908029 -0.77947920 C 0.52172061 -13.68427469 1.31917967 C -0.52172061 13.68427469 -1.31917967 C 1.48723230 -14.18070061 0.25400786 C -1.48723230 14.18070061 -0.25400786 C 2.27768454 -13.00717375 -0.31134438 C -2.27768454 13.00717375 0.31134438 C 1.44514511 -11.77887591 -0.60421939 C -1.44514511 11.77887591 0.60421939 C 0.20674204 -11.59720927 -0.09744011 C -0.20674204 11.59720927 0.09744011 C -0.60896634 -10.40291105 -0.36695321 C 0.60896634 10.40291105 0.36695321 C -0.21756066 -9.11806722 -0.26758948 C 0.21756066 9.11806722 0.26758948 C -1.03744828 -7.94689666 -0.50844190 C 1.03744828 7.94689666 0.50844190 C -0.47902039 -6.71913007 -0.31685105 C 0.47902039 6.71913007 0.31685105 C -1.08542430 -5.43410567 -0.48095239 C 1.08542430 5.43410567 0.48095239 C -0.42732214 -4.26869683 -0.24892544 C 0.42732214 4.26869683 0.24892544 C -0.95955550 -2.93944000 -0.38295016 C 0.95955550 2.93944000 0.38295016 C -0.14209024 -1.88073570 -0.09739470 C 0.14209024 1.88073570 0.09739470 C -0.44638867 -0.49089987 -0.15427440 C 0.44638867 0.49089987 0.15427440 C -1.58035395 -13.38436921 -0.04559697 C 1.58035395 13.38436921 0.04559697 C -1.16810208 -11.99426006 1.99623769 C 1.16810208 11.99426006 -1.99623769 C 2.14211638 -10.80628452 -1.52009801 C -2.14211638 10.80628452 1.52009801 C -2.46027606 -8.14574808 -0.95339893 C 2.46027606 8.14574808 0.95339893 C -2.38810744 -2.77793113 -0.82852202 C 2.38810744 2.77793113 0.82852202 H -0.02282363 -14.51720714 1.77136212 H 1.09741762 -13.21601354 2.12371005 H 0.02282363 14.51720714 -1.77136212 H -1.09741762 13.21601354 -2.12371005 H 0.93882918 -14.67600059 -0.55065609 H 2.16604306 -14.92802317 0.67021578 H -0.93882918 14.67600059 0.55065609 H -2.16604306 14.92802317 -0.67021578 H 2.79809233 -13.30733707 -1.22518178 H 3.07354322 -12.72411530 0.39057831 H -2.79809233 13.30733707 1.22518178 H -3.07354322 12.72411530 -0.39057831 H -1.64900053 -10.59600689 -0.60669379 H 1.64900053 10.59600689 0.60669379 H 0.80034706 -8.91213691 0.04436018 H -0.80034706 8.91213691 -0.04436018 H 0.55836488 -6.70321163 0.00564883 H -0.55836488 6.70321163 -0.00564883 H -2.11773877 -5.39297006 -0.80210585 H 2.11773877 5.39297006 0.80210585 H 0.60784464 -4.33118082 0.07439946 H -0.60784464 4.33118082 -0.07439946 H 0.87017038 -2.12237810 0.21451048 H -0.87017038 2.12237810 -0.21451048 H -1.44161288 -0.18749006 -0.45845217 H 1.44161288 0.18749006 0.45845217 H -2.11136898 -14.10503815 0.58036828 H -1.15172724 -13.91970215 -0.89223064 H -2.32076855 -12.68753154 -0.43912522 H 1.15172724 13.91970215 0.89223064 H 2.11136898 14.10503815 -0.58036828 H 2.32076855 12.68753154 0.43912522 H -0.44669477 -11.41566495 2.57488204 H -1.59196256 -12.75889683 2.65095225 H -1.97419180 -11.32178972 1.70493855 H 1.97419180 11.32178972 -1.70493855 H 1.59196256 12.75889683 -2.65095225 H 0.44669477 11.41566495 -2.57488204 H 1.47635352 -10.05001200 -1.92440364 H 2.60208675 -11.34411963 -2.35319012 H 2.95766957 -10.29020822 -1.00255956 H -2.60208675 11.34411963 2.35319012 H -1.47635352 10.05001200 1.92440364 H -2.95766957 10.29020822 1.00255956 H -2.98034786 -7.20705640 -1.11972238 H -3.02606520 -8.71068710 -0.20845013 H -2.50065623 -8.71865247 -1.88272081 H 3.02606520 8.71068710 0.20845013 H 2.98034786 7.20705640 1.11972238 H 2.50065623 8.71865247 1.88272081 H -3.07023741 -3.27145928 -0.13234772 H -2.54376267 -3.23798700 -1.80706206 H -2.68706763 -1.73669235 -0.90184663 H 2.68706763 1.73669235 0.90184663 H 2.54376267 3.23798700 1.80706206 H 3.07023741 3.27145928 0.13234772 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 3 C | 1 C | 2.91263 | 1.54130 4 C | 2 C | 2.91263 | 1.54130 5 C | 3 C | 2.87415 | 1.52093 6 C | 4 C | 2.87415 | 1.52093 7 C | 5 C | 2.87934 | 1.52368 8 C | 6 C | 2.87934 | 1.52368 9 C | 7 C | 2.85818 | 1.51249 10 C | 8 C | 2.85818 | 1.51249 11 C | 1 C | 2.92066 | 1.54555 11 C | 9 C | 2.55181 | 1.35036 12 C | 2 C | 2.92066 | 1.54555 12 C | 10 C | 2.55181 | 1.35036 13 C | 11 C | 2.78012 | 1.47118 14 C | 12 C | 2.78012 | 1.47118 15 C | 13 C | 2.54510 | 1.34681 16 C | 14 C | 2.54510 | 1.34681 17 C | 15 C | 2.73969 | 1.44978 18 C | 16 C | 2.73969 | 1.44978 19 C | 17 C | 2.57444 | 1.36234 20 C | 18 C | 2.57444 | 1.36234 21 C | 19 C | 2.70300 | 1.43036 22 C | 20 C | 2.70300 | 1.43036 23 C | 21 C | 2.56691 | 1.35835 24 C | 22 C | 2.56691 | 1.35835 25 C | 23 C | 2.71763 | 1.43811 26 C | 24 C | 2.71763 | 1.43811 27 C | 25 C | 2.58461 | 1.36772 28 C | 26 C | 2.58461 | 1.36772 29 C | 27 C | 2.69077 | 1.42389 30 C | 28 C | 2.69077 | 1.42389 30 C | 29 C | 2.57460 | 1.36242 31 C | 1 C | 2.91853 | 1.54442 32 C | 2 C | 2.91853 | 1.54442 33 C | 1 C | 2.91277 | 1.54137 34 C | 2 C | 2.91277 | 1.54137 35 C | 9 C | 2.84750 | 1.50683 36 C | 10 C | 2.84750 | 1.50683 37 C | 17 C | 2.84212 | 1.50398 38 C | 18 C | 2.84212 | 1.50398 39 C | 25 C | 2.84426 | 1.50512 40 C | 26 C | 2.84426 | 1.50512 41 H | 3 C | 2.06558 | 1.09306 42 H | 3 C | 2.06833 | 1.09452 43 H | 4 C | 2.06558 | 1.09306 44 H | 4 C | 2.06833 | 1.09452 45 H | 5 C | 2.06452 | 1.09250 46 H | 5 C | 2.06362 | 1.09202 47 H | 6 C | 2.06452 | 1.09250 48 H | 6 C | 2.06362 | 1.09202 49 H | 7 C | 2.06666 | 1.09363 50 H | 7 C | 2.07544 | 1.09828 51 H | 8 C | 2.06666 | 1.09363 52 H | 8 C | 2.07544 | 1.09828 53 H | 13 C | 2.04966 | 1.08463 54 H | 14 C | 2.04966 | 1.08463 55 H | 15 C | 2.04916 | 1.08437 56 H | 16 C | 2.04916 | 1.08437 57 H | 19 C | 2.05314 | 1.08647 58 H | 20 C | 2.05314 | 1.08647 59 H | 21 C | 2.04449 | 1.08190 60 H | 22 C | 2.04449 | 1.08190 61 H | 23 C | 2.05278 | 1.08628 62 H | 24 C | 2.05278 | 1.08628 63 H | 27 C | 2.05307 | 1.08644 64 H | 28 C | 2.05307 | 1.08644 65 H | 29 C | 2.04846 | 1.08400 66 H | 30 C | 2.04846 | 1.08400 67 H | 31 C | 2.06419 | 1.09232 68 H | 31 C | 2.05893 | 1.08954 69 H | 31 C | 2.06029 | 1.09026 70 H | 32 C | 2.05893 | 1.08954 71 H | 32 C | 2.06419 | 1.09232 72 H | 32 C | 2.06029 | 1.09026 73 H | 33 C | 2.06147 | 1.09088 74 H | 33 C | 2.06403 | 1.09224 75 H | 33 C | 2.05872 | 1.08943 76 H | 34 C | 2.05872 | 1.08943 77 H | 34 C | 2.06403 | 1.09224 78 H | 34 C | 2.06147 | 1.09088 79 H | 35 C | 2.05159 | 1.08566 80 H | 35 C | 2.06567 | 1.09311 81 H | 35 C | 2.06949 | 1.09513 82 H | 36 C | 2.06567 | 1.09311 83 H | 36 C | 2.05159 | 1.08566 84 H | 36 C | 2.06949 | 1.09513 85 H | 37 C | 2.05214 | 1.08595 86 H | 37 C | 2.06510 | 1.09280 87 H | 37 C | 2.06447 | 1.09247 88 H | 38 C | 2.06510 | 1.09280 89 H | 38 C | 2.05214 | 1.08595 90 H | 38 C | 2.06447 | 1.09247 91 H | 39 C | 2.06450 | 1.09249 92 H | 39 C | 2.06441 | 1.09244 93 H | 39 C | 2.05184 | 1.08579 94 H | 40 C | 2.05184 | 1.08579 95 H | 40 C | 2.06441 | 1.09244 96 H | 40 C | 2.06450 | 1.09249 ------------------------------------------------------------------------------ number of included internuclear distances: 97 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 3 C | 1 C | 11 C | 110.87 3 C | 1 C | 31 C | 109.77 3 C | 1 C | 33 C | 107.37 11 C | 1 C | 31 C | 109.79 11 C | 1 C | 33 C | 110.48 31 C | 1 C | 33 C | 108.50 4 C | 2 C | 12 C | 110.87 4 C | 2 C | 32 C | 109.77 4 C | 2 C | 34 C | 107.37 12 C | 2 C | 32 C | 109.79 12 C | 2 C | 34 C | 110.48 32 C | 2 C | 34 C | 108.50 1 C | 3 C | 5 C | 112.99 1 C | 3 C | 41 H | 108.85 1 C | 3 C | 42 H | 108.65 5 C | 3 C | 41 H | 110.93 5 C | 3 C | 42 H | 108.69 41 H | 3 C | 42 H | 106.50 2 C | 4 C | 6 C | 112.99 2 C | 4 C | 43 H | 108.85 2 C | 4 C | 44 H | 108.65 6 C | 4 C | 43 H | 110.93 6 C | 4 C | 44 H | 108.69 43 H | 4 C | 44 H | 106.50 3 C | 5 C | 7 C | 109.74 3 C | 5 C | 45 H | 110.19 3 C | 5 C | 46 H | 110.55 7 C | 5 C | 45 H | 109.65 7 C | 5 C | 46 H | 110.24 45 H | 5 C | 46 H | 106.41 4 C | 6 C | 8 C | 109.74 4 C | 6 C | 47 H | 110.19 4 C | 6 C | 48 H | 110.55 8 C | 6 C | 47 H | 109.65 8 C | 6 C | 48 H | 110.24 47 H | 6 C | 48 H | 106.41 5 C | 7 C | 9 C | 114.32 5 C | 7 C | 49 H | 110.21 5 C | 7 C | 50 H | 109.71 9 C | 7 C | 49 H | 108.85 9 C | 7 C | 50 H | 108.26 49 H | 7 C | 50 H | 105.07 6 C | 8 C | 10 C | 114.32 6 C | 8 C | 51 H | 110.21 6 C | 8 C | 52 H | 109.71 10 C | 8 C | 51 H | 108.85 10 C | 8 C | 52 H | 108.26 51 H | 8 C | 52 H | 105.07 7 C | 9 C | 11 C | 122.78 7 C | 9 C | 35 C | 112.78 11 C | 9 C | 35 C | 124.43 8 C | 10 C | 12 C | 122.78 8 C | 10 C | 36 C | 112.78 12 C | 10 C | 36 C | 124.43 1 C | 11 C | 9 C | 122.46 1 C | 11 C | 13 C | 114.21 9 C | 11 C | 13 C | 123.30 2 C | 12 C | 10 C | 122.46 2 C | 12 C | 14 C | 114.21 10 C | 12 C | 14 C | 123.30 11 C | 13 C | 15 C | 126.86 11 C | 13 C | 53 H | 115.32 15 C | 13 C | 53 H | 117.70 12 C | 14 C | 16 C | 126.86 12 C | 14 C | 54 H | 115.32 16 C | 14 C | 54 H | 117.70 13 C | 15 C | 17 C | 126.44 13 C | 15 C | 55 H | 118.37 17 C | 15 C | 55 H | 115.17 14 C | 16 C | 18 C | 126.44 14 C | 16 C | 56 H | 118.37 18 C | 16 C | 56 H | 115.17 15 C | 17 C | 19 C | 118.22 15 C | 17 C | 37 C | 118.51 19 C | 17 C | 37 C | 123.27 16 C | 18 C | 20 C | 118.22 16 C | 18 C | 38 C | 118.51 20 C | 18 C | 38 C | 123.27 17 C | 19 C | 21 C | 128.30 17 C | 19 C | 57 H | 116.51 21 C | 19 C | 57 H | 115.19 18 C | 20 C | 22 C | 128.30 18 C | 20 C | 58 H | 116.51 22 C | 20 C | 58 H | 115.19 19 C | 21 C | 23 C | 123.08 19 C | 21 C | 59 H | 118.21 23 C | 21 C | 59 H | 118.71 20 C | 22 C | 24 C | 123.08 20 C | 22 C | 60 H | 118.21 24 C | 22 C | 60 H | 118.71 21 C | 23 C | 25 C | 126.71 21 C | 23 C | 61 H | 117.59 25 C | 23 C | 61 H | 115.70 22 C | 24 C | 26 C | 126.71 22 C | 24 C | 62 H | 117.59 26 C | 24 C | 62 H | 115.70 23 C | 25 C | 27 C | 118.35 23 C | 25 C | 39 C | 118.56 27 C | 25 C | 39 C | 123.09 24 C | 26 C | 28 C | 118.35 24 C | 26 C | 40 C | 118.56 28 C | 26 C | 40 C | 123.09 25 C | 27 C | 29 C | 128.28 25 C | 27 C | 63 H | 116.40 29 C | 27 C | 63 H | 115.32 26 C | 28 C | 30 C | 128.28 26 C | 28 C | 64 H | 116.40 30 C | 28 C | 64 H | 115.32 27 C | 29 C | 30 C | 123.66 27 C | 29 C | 65 H | 118.73 30 C | 29 C | 65 H | 117.61 28 C | 30 C | 29 C | 123.66 28 C | 30 C | 66 H | 118.73 29 C | 30 C | 66 H | 117.61 1 C | 31 C | 67 H | 110.21 1 C | 31 C | 68 H | 111.68 1 C | 31 C | 69 H | 111.72 67 H | 31 C | 68 H | 108.20 67 H | 31 C | 69 H | 107.36 68 H | 31 C | 69 H | 107.50 2 C | 32 C | 70 H | 111.68 2 C | 32 C | 71 H | 110.21 2 C | 32 C | 72 H | 111.72 70 H | 32 C | 71 H | 108.20 70 H | 32 C | 72 H | 107.50 71 H | 32 C | 72 H | 107.36 1 C | 33 C | 73 H | 111.02 1 C | 33 C | 74 H | 109.92 1 C | 33 C | 75 H | 112.23 73 H | 33 C | 74 H | 108.06 73 H | 33 C | 75 H | 107.68 74 H | 33 C | 75 H | 107.77 2 C | 34 C | 76 H | 112.23 2 C | 34 C | 77 H | 109.92 2 C | 34 C | 78 H | 111.02 76 H | 34 C | 77 H | 107.77 76 H | 34 C | 78 H | 107.68 77 H | 34 C | 78 H | 108.06 9 C | 35 C | 79 H | 113.10 9 C | 35 C | 80 H | 109.89 9 C | 35 C | 81 H | 111.19 79 H | 35 C | 80 H | 108.48 79 H | 35 C | 81 H | 107.72 80 H | 35 C | 81 H | 106.18 10 C | 36 C | 82 H | 109.89 10 C | 36 C | 83 H | 113.10 10 C | 36 C | 84 H | 111.19 82 H | 36 C | 83 H | 108.48 82 H | 36 C | 84 H | 106.18 83 H | 36 C | 84 H | 107.72 17 C | 37 C | 85 H | 112.59 17 C | 37 C | 86 H | 110.88 17 C | 37 C | 87 H | 110.85 85 H | 37 C | 86 H | 107.66 85 H | 37 C | 87 H | 107.78 86 H | 37 C | 87 H | 106.84 18 C | 38 C | 88 H | 110.88 18 C | 38 C | 89 H | 112.59 18 C | 38 C | 90 H | 110.85 88 H | 38 C | 89 H | 107.66 88 H | 38 C | 90 H | 106.84 89 H | 38 C | 90 H | 107.78 25 C | 39 C | 91 H | 110.82 25 C | 39 C | 92 H | 110.81 25 C | 39 C | 93 H | 112.60 91 H | 39 C | 92 H | 106.95 91 H | 39 C | 93 H | 107.72 92 H | 39 C | 93 H | 107.71 26 C | 40 C | 94 H | 112.60 26 C | 40 C | 95 H | 110.81 26 C | 40 C | 96 H | 110.82 94 H | 40 C | 95 H | 107.71 94 H | 40 C | 96 H | 107.72 95 H | 40 C | 96 H | 106.95 ------------------------------------------------------------------------------ number of included internuclear angles: 174 ============================================================================== Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * 6-31g on all atoms Entering MRCC input module 001 1.000000000000000 IC version of CCSD is used All integrlas stored in memory BYTES BYTES 8 Basis "ao basis" -> "ao basis" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.04752490E+03 0.001835 1 S 4.57369510E+02 0.014037 1 S 1.03948690E+02 0.068843 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 4 S 1.68714400E-01 1.000000 5 P 1.68714400E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 2 S 1.61277800E-01 1.000000 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-31g 5 9 3s2p H 6-31g 2 2 2s NWChem SCF Module ----------------- ao basis = "ao basis" functions = 472 atoms = 96 closed shells = 148 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = atomic output vectors = ./carot_ground_small.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-31g 5 9 3s2p H 6-31g 2 2 2s Symmetry analysis of basis -------------------------- ag 236 au 236 Forming initial guess at 19.2s Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -1534.31118813 Non-variational initial energy ------------------------------ Total energy = -1563.887000 1-e energy = -9306.064171 2-e energy = 4100.482250 HOMO = -0.163688 LUMO = -0.087480 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging Numbering of irreducible representations: 1 ag 2 au Orbital symmetries: 1 ag 2 au 3 ag 4 au 5 au 6 ag 7 ag 8 au 9 ag 10 au 11 ag 12 au 13 ag 14 au 15 ag 16 au 17 ag 18 au 19 ag 20 au 21 ag 22 au 23 ag 24 au 25 ag 26 au 27 ag 28 au 29 au 30 ag 31 au 32 ag 33 ag 34 au 35 au 36 ag 37 au 38 ag 39 au 40 ag 41 ag 42 au 43 ag 44 au 45 ag 46 au 47 ag 48 au 49 ag 50 au 51 ag 52 au 53 ag 54 au 55 ag 56 au 57 au 58 ag 59 ag 60 au 61 ag 62 au 63 ag 64 au 65 ag 66 au 67 ag 68 au 69 ag 70 au 71 ag 72 au 73 ag 74 au 75 au 76 ag 77 au 78 ag 79 au 80 ag 81 ag 82 au 83 ag 84 au 85 ag 86 au 87 ag 88 au 89 au 90 ag 91 ag 92 au 93 au 94 ag 95 au 96 au 97 ag 98 ag 99 au 100 ag 101 au 102 ag 103 au 104 ag 105 ag 106 au 107 au 108 ag 109 ag 110 au 111 ag 112 au 113 ag 114 au 115 ag 116 au 117 ag 118 au 119 au 120 ag 121 ag 122 au 123 au 124 au 125 ag 126 ag 127 au 128 ag 129 ag 130 au 131 au 132 ag 133 au 134 ag 135 ag 136 au 137 ag 138 au 139 ag 140 au 141 ag 142 au 143 ag 144 au 145 ag 146 au 147 ag 148 au 149 ag 150 au 151 ag 152 au 153 ag 154 au 155 ag 156 au 157 ag 158 au Starting SCF solution at 40.4s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-08 Maximum no. of iterations : 200 Final Fock-matrix accuracy: 1.000E-12 ---------------------------------------------- iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -1546.2042467299 1.92D+00 1.44D-01 59.7 2 -1546.5915233785 3.97D-01 3.21D-02 89.3 3 -1546.6067943866 2.62D-02 2.95D-03 129.0 4 -1546.6068690698 8.96D-04 5.61D-05 171.1 5 -1546.6068691172 1.24D-06 9.32D-08 241.7 6 -1546.6068691172 2.01D-09 1.90D-10 297.8 Final RHF results ------------------ Total SCF energy = -1546.606869117236 One-electron energy = -9334.901644646241 Two-electron energy = 4146.599855279844 Nuclear repulsion energy = 3641.694920249161 Time for solution = 263.8s Symmetry analysis of molecular orbitals - final ----------------------------------------------- Numbering of irreducible representations: 1 ag 2 au Orbital symmetries: 1 ag 2 au 3 ag 4 au 5 au 6 ag 7 ag 8 au 9 au 10 ag 11 au 12 ag 13 ag 14 au 15 ag 16 au 17 ag 18 au 19 au 20 ag 21 au 22 ag 23 au 24 ag 25 au 26 ag 27 ag 28 au 29 ag 30 au 31 au 32 ag 33 au 34 ag 35 au 36 ag 37 au 38 ag 39 ag 40 au 41 ag 42 au 43 ag 44 au 45 ag 46 au 47 ag 48 au 49 ag 50 au 51 ag 52 au 53 ag 54 au 55 ag 56 au 57 ag 58 au 59 ag 60 au 61 ag 62 au 63 ag 64 au 65 ag 66 au 67 ag 68 au 69 ag 70 au 71 ag 72 au 73 ag 74 au 75 au 76 ag 77 au 78 ag 79 au 80 ag 81 ag 82 au 83 au 84 ag 85 ag 86 au 87 au 88 ag 89 ag 90 au 91 au 92 ag 93 ag 94 au 95 ag 96 au 97 au 98 ag 99 au 100 ag 101 au 102 ag 103 ag 104 au 105 ag 106 au 107 ag 108 au 109 au 110 ag 111 ag 112 au 113 ag 114 au 115 ag 116 au 117 ag 118 au 119 au 120 ag 121 ag 122 au 123 ag 124 au 125 ag 126 au 127 ag 128 au 129 ag 130 au 131 ag 132 au 133 ag 134 au 135 ag 136 au 137 ag 138 au 139 ag 140 au 141 ag 142 au 143 ag 144 au 145 ag 146 au 147 ag 148 au 149 ag 150 au 151 ag 152 au 153 ag 154 au 155 ag 156 au 157 au 158 ag Final eigenvalues ----------------- 1 1 -11.2492 2 -11.2492 3 -11.2466 4 -11.2466 5 -11.2402 6 -11.2402 7 -11.2390 8 -11.2377 9 -11.2363 10 -11.2363 11 -11.2353 12 -11.2353 13 -11.2349 14 -11.2349 15 -11.2349 16 -11.2349 17 -11.2318 18 -11.2318 19 -11.2309 20 -11.2309 21 -11.2292 22 -11.2292 23 -11.2286 24 -11.2286 25 -11.2235 26 -11.2235 27 -11.2223 28 -11.2223 29 -11.2204 30 -11.2204 31 -11.2163 32 -11.2163 33 -11.2145 34 -11.2145 35 -11.2108 36 -11.2108 37 -11.2101 38 -11.2101 39 -11.2065 40 -11.2065 41 -1.1488 42 -1.1488 43 -1.1365 44 -1.1298 45 -1.1174 46 -1.1094 47 -1.0779 48 -1.0654 49 -1.0645 50 -1.0580 51 -1.0492 52 -1.0296 53 -1.0156 54 -0.9893 55 -0.9854 56 -0.9623 57 -0.9433 58 -0.9425 59 -0.9329 60 -0.9313 61 -0.9309 62 -0.9285 63 -0.9201 64 -0.9192 65 -0.9150 66 -0.8712 67 -0.8461 68 -0.8268 69 -0.8096 70 -0.7915 71 -0.7789 72 -0.7698 73 -0.7537 74 -0.7478 75 -0.7345 76 -0.7286 77 -0.7215 78 -0.7057 79 -0.6841 80 -0.6816 81 -0.6676 82 -0.6557 83 -0.6518 84 -0.6445 85 -0.6396 86 -0.6325 87 -0.6211 88 -0.6180 89 -0.6120 90 -0.6119 91 -0.6015 92 -0.5986 93 -0.5865 94 -0.5865 95 -0.5799 96 -0.5779 97 -0.5762 98 -0.5754 99 -0.5747 100 -0.5726 101 -0.5724 102 -0.5721 103 -0.5578 104 -0.5561 105 -0.5516 106 -0.5504 107 -0.5485 108 -0.5472 109 -0.5425 110 -0.5424 111 -0.5394 112 -0.5350 113 -0.5317 114 -0.5290 115 -0.5226 116 -0.5170 117 -0.5148 118 -0.5144 119 -0.5110 120 -0.5103 121 -0.5023 122 -0.4925 123 -0.4902 124 -0.4876 125 -0.4856 126 -0.4828 127 -0.4800 128 -0.4792 129 -0.4784 130 -0.4736 131 -0.4722 132 -0.4675 133 -0.4547 134 -0.4478 135 -0.4465 136 -0.4426 137 -0.4347 138 -0.4331 139 -0.4187 140 -0.4164 141 -0.4078 142 -0.3942 143 -0.3670 144 -0.3375 145 -0.3187 146 -0.2912 147 -0.2558 148 -0.2167 149 0.0382 150 0.0867 151 0.1305 152 0.1701 153 0.1919 154 0.2116 155 0.2205 156 0.2208 157 0.2263 158 0.2306 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 41 Occ=2.000000D+00 E=-1.148829D+00 Symmetry=ag MO Center= 1.5D-15, 9.6D-17, 2.3D-16, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.136239 12 C s 92 0.136239 11 C s 15 0.122969 2 C s 6 0.122969 1 C s Vector 42 Occ=2.000000D+00 E=-1.148795D+00 Symmetry=au MO Center= 7.6D-15, 4.6D-14, 5.6D-14, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 0.136795 12 C s 92 -0.136795 11 C s 15 0.123556 2 C s 6 -0.123556 1 C s Vector 43 Occ=2.000000D+00 E=-1.136522D+00 Symmetry=ag MO Center= -3.1D-15, -1.9D-16, -8.6D-16, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 0.153378 25 C s 227 0.153378 26 C s Vector 44 Occ=2.000000D+00 E=-1.129774D+00 Symmetry=au MO Center= 1.3D-14, 3.2D-15, 4.1D-15, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 0.132806 25 C s 227 -0.132806 26 C s 200 0.130859 23 C s 209 -0.130859 24 C s 191 -0.124928 22 C s 182 0.124928 21 C s Vector 45 Occ=2.000000D+00 E=-1.117412D+00 Symmetry=ag MO Center= 2.2D-15, -2.1D-15, 1.1D-15, r^2= 6.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 0.161097 18 C s 146 0.161097 17 C s Vector 46 Occ=2.000000D+00 E=-1.109421D+00 Symmetry=au MO Center= 6.5D-15, -1.1D-14, -1.5D-14, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 0.140900 18 C s 146 -0.140900 17 C s 227 -0.140063 26 C s 218 0.140063 25 C s Vector 47 Occ=2.000000D+00 E=-1.077939D+00 Symmetry=ag MO Center= -1.3D-14, -2.7D-14, -4.7D-14, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 263 0.173024 30 C s 254 0.173024 29 C s Vector 48 Occ=2.000000D+00 E=-1.065366D+00 Symmetry=au MO Center= 3.0D-14, -3.3D-13, -1.2D-13, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.138908 10 C s 74 -0.138908 9 C s 15 -0.130770 2 C s 6 0.130770 1 C s Vector 49 Occ=2.000000D+00 E=-1.064478D+00 Symmetry=ag MO Center= -1.2D-15, 2.3D-13, -6.5D-15, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 0.142446 10 C s 74 0.142446 9 C s 15 -0.136040 2 C s 6 -0.136040 1 C s Vector 50 Occ=2.000000D+00 E=-1.058049D+00 Symmetry=au MO Center= -9.2D-14, 3.0D-14, 7.3D-14, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 0.123707 14 C s 110 -0.123707 13 C s Vector 51 Occ=2.000000D+00 E=-1.049212D+00 Symmetry=ag MO Center= 2.1D-15, -1.1D-14, 1.9D-15, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.121817 5 C s 47 0.121817 6 C s 119 -0.113125 14 C s 110 -0.113125 13 C s 51 0.112437 6 C s 42 0.112437 5 C s Vector 52 Occ=2.000000D+00 E=-1.029553D+00 Symmetry=au MO Center= 8.4D-15, -6.4D-15, 3.7D-15, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 182 0.130549 21 C s 191 -0.130549 22 C s Vector 53 Occ=2.000000D+00 E=-1.015611D+00 Symmetry=ag MO Center= -2.7D-15, 8.0D-16, 1.4D-16, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 0.119942 22 C s 182 0.119942 21 C s Vector 54 Occ=2.000000D+00 E=-9.893060D-01 Symmetry=au MO Center= 3.6D-15, 2.3D-15, 1.5D-15, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 0.129858 13 C s 119 -0.129858 14 C s Vector 55 Occ=2.000000D+00 E=-9.853827D-01 Symmetry=ag MO Center= 1.4D-13, 1.6D-12, 8.7D-13, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 335 0.121919 38 C s 326 0.121919 37 C s 110 -0.121351 13 C s 119 -0.121351 14 C s 330 0.120138 37 C s 339 0.120138 38 C s Vector 56 Occ=2.000000D+00 E=-9.622873D-01 Symmetry=au MO Center= -1.9D-14, -5.7D-14, -7.8D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 348 0.216043 39 C s 357 -0.216043 40 C s 344 0.197245 39 C s 353 -0.197245 40 C s 245 0.158751 28 C s 236 -0.158751 27 C s Vector 57 Occ=2.000000D+00 E=-9.432819D-01 Symmetry=ag MO Center= -3.6D-12, -1.2D-11, -1.6D-12, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.189141 37 C s 339 0.189141 38 C s 326 0.162972 37 C s 335 0.162972 38 C s 348 -0.157241 39 C s 357 -0.157241 40 C s Vector 58 Occ=2.000000D+00 E=-9.425016D-01 Symmetry=au MO Center= 7.9D-12, -3.7D-12, 5.5D-12, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.213664 38 C s 330 -0.213664 37 C s 335 0.183409 38 C s 326 -0.183409 37 C s Vector 59 Occ=2.000000D+00 E=-9.328587D-01 Symmetry=ag MO Center= -2.5D-12, 6.3D-11, 2.6D-12, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 321 0.152807 36 C s 312 0.152807 35 C s Vector 60 Occ=2.000000D+00 E=-9.313262D-01 Symmetry=au MO Center= -4.7D-11, -5.9D-10, 2.4D-11, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 0.192009 31 C s 285 -0.192009 32 C s 294 -0.188033 33 C s 303 0.188033 34 C s 272 0.170148 31 C s 281 -0.170148 32 C s 290 -0.166094 33 C s 299 0.166094 34 C s Vector 61 Occ=2.000000D+00 E=-9.308583D-01 Symmetry=ag MO Center= 6.0D-11, 5.2D-10, -4.6D-11, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 0.229459 32 C s 276 0.229459 31 C s 281 0.200961 32 C s 272 0.200961 31 C s 303 -0.158175 34 C s 294 -0.158175 33 C s Vector 62 Occ=2.000000D+00 E=-9.285402D-01 Symmetry=au MO Center= -3.6D-11, 1.4D-10, 1.0D-11, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 321 0.168070 36 C s 312 -0.168070 35 C s Vector 63 Occ=2.000000D+00 E=-9.200956D-01 Symmetry=ag MO Center= 3.5D-11, -3.5D-10, 7.8D-12, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.170189 7 C s 69 0.170189 8 C s 24 -0.164190 3 C s 33 -0.164190 4 C s Vector 64 Occ=2.000000D+00 E=-9.191866D-01 Symmetry=au MO Center= -1.2D-11, 1.8D-10, -6.5D-12, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.185744 8 C s 60 -0.185744 7 C s 33 -0.172468 4 C s 24 0.172468 3 C s 65 0.151254 8 C s 56 -0.151254 7 C s Vector 65 Occ=2.000000D+00 E=-9.149894D-01 Symmetry=ag MO Center= -1.4D-12, 4.7D-11, 4.0D-12, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 0.101531 28 C s 236 0.101531 27 C s 348 -0.094501 39 C s 357 -0.094501 40 C s 101 0.092532 12 C s 92 0.092532 11 C s Vector 66 Occ=2.000000D+00 E=-8.712375D-01 Symmetry=au MO Center= 1.1D-14, 7.2D-13, 2.4D-13, r^2= 5.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 0.111344 22 C s 182 -0.111344 21 C s Vector 67 Occ=2.000000D+00 E=-8.460905D-01 Symmetry=ag MO Center= -2.5D-13, 6.1D-13, 2.0D-13, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.133679 6 C s 42 0.133679 5 C s Vector 68 Occ=2.000000D+00 E=-8.268391D-01 Symmetry=au MO Center= -4.1D-14, 3.0D-14, 2.7D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.184802 5 C s 51 -0.184802 6 C s Vector 69 Occ=2.000000D+00 E=-8.096148D-01 Symmetry=ag MO Center= 3.0D-14, -3.1D-13, 1.9D-13, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.179381 6 C s 42 0.179381 5 C s Vector 70 Occ=2.000000D+00 E=-7.914614D-01 Symmetry=au MO Center= 2.6D-13, -3.8D-14, -2.0D-13, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.119493 7 C s 69 -0.119493 8 C s 42 -0.114289 5 C s 51 0.114289 6 C s 93 -0.111646 11 C px 102 -0.111646 12 C px Vector 71 Occ=2.000000D+00 E=-7.788895D-01 Symmetry=ag MO Center= 4.1D-13, 7.3D-15, -1.0D-12, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.171692 2 C s 6 0.171692 1 C s Vector 72 Occ=2.000000D+00 E=-7.697669D-01 Symmetry=au MO Center= 3.7D-14, -1.6D-13, 6.3D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.198499 1 C s 15 0.198499 2 C s Vector 73 Occ=2.000000D+00 E=-7.536782D-01 Symmetry=ag MO Center= 7.4D-14, 1.7D-13, -1.8D-13, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.163987 2 C s 6 0.163987 1 C s Vector 74 Occ=2.000000D+00 E=-7.478058D-01 Symmetry=au MO Center= 3.9D-16, -8.2D-16, 1.5D-16, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 255 0.161544 29 C px 264 0.161544 30 C px Vector 75 Occ=2.000000D+00 E=-7.344647D-01 Symmetry=au MO Center= -2.0D-15, 1.9D-15, 2.2D-16, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.130914 21 C px 192 0.130914 22 C px Vector 76 Occ=2.000000D+00 E=-7.286076D-01 Symmetry=ag MO Center= 1.8D-14, -4.2D-14, 1.7D-14, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 183 0.138608 21 C px 192 -0.138608 22 C px Vector 77 Occ=2.000000D+00 E=-7.215225D-01 Symmetry=au MO Center= -1.5D-14, 3.7D-14, -4.5D-15, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 0.133148 18 C s 150 -0.133148 17 C s 146 -0.123846 17 C s 155 0.123846 18 C s Vector 78 Occ=2.000000D+00 E=-7.056569D-01 Symmetry=ag MO Center= 9.9D-15, -1.7D-15, -3.1D-15, r^2= 5.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.125930 25 C s 231 0.125930 26 C s 129 0.117600 15 C px 138 -0.117600 16 C px Vector 79 Occ=2.000000D+00 E=-6.840810D-01 Symmetry=au MO Center= -7.3D-15, 5.5D-15, 3.6D-15, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 129 0.132033 15 C px 138 0.132033 16 C px Vector 80 Occ=2.000000D+00 E=-6.815552D-01 Symmetry=ag MO Center= -1.7D-13, -5.8D-14, -5.7D-14, r^2= 8.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 246 0.116647 28 C px 237 -0.116647 27 C px Vector 81 Occ=2.000000D+00 E=-6.676021D-01 Symmetry=ag MO Center= -1.3D-13, -7.5D-14, -3.1D-14, r^2= 8.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 237 0.120252 27 C px 246 -0.120252 28 C px 202 0.108366 23 C py 211 -0.108366 24 C py Vector 82 Occ=2.000000D+00 E=-6.557495D-01 Symmetry=au MO Center= 5.6D-14, 1.1D-14, -2.2D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 0.115378 17 C py 157 0.115378 18 C py 21 -0.111351 3 C px 30 -0.111351 4 C px Vector 83 Occ=2.000000D+00 E=-6.517942D-01 Symmetry=au MO Center= -5.2D-15, 1.1D-14, -5.1D-15, r^2= 4.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.131341 24 C px 201 0.131341 23 C px 174 -0.124747 20 C px 165 -0.124747 19 C px Vector 84 Occ=2.000000D+00 E=-6.444992D-01 Symmetry=ag MO Center= -5.0D-14, -1.4D-13, -4.9D-16, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.094982 3 C px 30 -0.094982 4 C px 120 0.087351 14 C px 111 -0.087351 13 C px Vector 85 Occ=2.000000D+00 E=-6.395906D-01 Symmetry=ag MO Center= -7.8D-14, -8.9D-14, -3.3D-15, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 0.110225 21 C py 193 -0.110225 22 C py 121 0.108698 14 C py 112 -0.108698 13 C py 165 0.107746 19 C px 174 -0.107746 20 C px 139 -0.106139 16 C py 130 0.106139 15 C py 201 -0.104988 23 C px 210 0.104988 24 C px Vector 86 Occ=2.000000D+00 E=-6.325453D-01 Symmetry=au MO Center= 3.4D-14, 3.7D-14, -4.4D-14, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 220 0.115226 25 C py 229 0.115226 26 C py 211 -0.105707 24 C py 202 -0.105707 23 C py Vector 87 Occ=2.000000D+00 E=-6.210981D-01 Symmetry=au MO Center= -2.7D-15, -9.9D-15, 3.4D-15, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.097260 10 C px 75 0.097260 9 C px 319 -0.092093 36 C py 310 -0.092093 35 C py 139 0.090201 16 C py 130 0.090201 15 C py 93 -0.088560 11 C px 102 -0.088560 12 C px Vector 88 Occ=2.000000D+00 E=-6.180235D-01 Symmetry=ag MO Center= -2.0D-14, 2.7D-14, 3.9D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 -0.117073 6 C px 39 0.117073 5 C px Vector 89 Occ=2.000000D+00 E=-6.120495D-01 Symmetry=ag MO Center= 2.8D-14, -3.1D-14, 3.8D-14, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.113388 9 C px 84 -0.113388 10 C px 302 0.105313 34 C pz 293 -0.105313 33 C pz 67 -0.102211 8 C py 58 0.102211 7 C py Vector 90 Occ=2.000000D+00 E=-6.119146D-01 Symmetry=au MO Center= -2.0D-15, -6.6D-16, 1.6D-15, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 293 0.109471 33 C pz 302 0.109471 34 C pz 68 -0.102168 8 C pz 59 -0.102168 7 C pz 41 -0.099998 5 C pz 50 -0.099998 6 C pz Vector 91 Occ=2.000000D+00 E=-6.014608D-01 Symmetry=au MO Center= -1.9D-14, 1.7D-14, -1.0D-14, r^2= 7.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.102321 9 C px 84 0.102321 10 C px Vector 92 Occ=2.000000D+00 E=-5.986276D-01 Symmetry=ag MO Center= -3.6D-15, 2.5D-14, 7.3D-14, r^2= 9.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 265 0.147341 30 C py 256 -0.147341 29 C py 175 0.141393 20 C py 166 -0.141393 19 C py Vector 93 Occ=2.000000D+00 E=-5.864983D-01 Symmetry=ag MO Center= 4.1D-14, -6.7D-15, 1.6D-15, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 0.112795 34 C px 291 -0.112795 33 C px Vector 94 Occ=2.000000D+00 E=-5.864946D-01 Symmetry=au MO Center= 2.3D-14, 5.4D-14, -3.8D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 0.131341 34 C px 291 0.131341 33 C px Vector 95 Occ=2.000000D+00 E=-5.799319D-01 Symmetry=ag MO Center= -1.2D-13, 4.6D-15, -3.3D-14, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.115902 4 C py 22 -0.115902 3 C py 300 0.115768 34 C px 291 -0.115768 33 C px 273 0.105683 31 C px 282 -0.105683 32 C px Vector 96 Occ=2.000000D+00 E=-5.779206D-01 Symmetry=au MO Center= -1.3D-14, -8.0D-14, -5.5D-15, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 273 0.103251 31 C px 282 0.103251 32 C px 66 0.093997 8 C px 57 0.093997 7 C px 22 -0.093073 3 C py 31 -0.093073 4 C py Vector 97 Occ=2.000000D+00 E=-5.762383D-01 Symmetry=au MO Center= -6.5D-14, -2.1D-13, -2.1D-14, r^2= 3.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 347 0.237197 39 C pz 356 0.237197 40 C pz Vector 98 Occ=2.000000D+00 E=-5.754149D-01 Symmetry=ag MO Center= 6.9D-14, 1.4D-13, 2.4D-14, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 0.228570 40 C pz 347 -0.228570 39 C pz Vector 99 Occ=2.000000D+00 E=-5.747107D-01 Symmetry=au MO Center= 3.0D-14, -1.3D-14, 4.7D-16, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.132077 33 C px 300 0.132077 34 C px Vector 100 Occ=2.000000D+00 E=-5.726280D-01 Symmetry=ag MO Center= -1.6D-15, -6.6D-14, 4.5D-15, r^2= 9.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 0.126989 37 C pz 338 -0.126989 38 C pz 347 -0.119740 39 C pz 356 0.119740 40 C pz Vector 101 Occ=2.000000D+00 E=-5.724077D-01 Symmetry=au MO Center= -5.2D-15, -2.5D-14, -3.1D-15, r^2= 7.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 0.242346 37 C pz 338 0.242346 38 C pz Vector 102 Occ=2.000000D+00 E=-5.720755D-01 Symmetry=ag MO Center= 7.2D-15, 6.5D-14, 2.1D-14, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 0.192348 37 C pz 338 -0.192348 38 C pz Vector 103 Occ=2.000000D+00 E=-5.577618D-01 Symmetry=ag MO Center= 1.1D-13, 6.1D-14, -4.8D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 282 0.122961 32 C px 273 -0.122961 31 C px 256 0.112232 29 C py 265 -0.112232 30 C py Vector 104 Occ=2.000000D+00 E=-5.561002D-01 Symmetry=au MO Center= -8.6D-14, 2.4D-14, -2.2D-14, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.139461 35 C px 318 0.139461 36 C px 273 -0.137612 31 C px 282 -0.137612 32 C px Vector 105 Occ=2.000000D+00 E=-5.515536D-01 Symmetry=ag MO Center= -1.7D-14, -9.6D-15, 4.6D-14, r^2= 8.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 309 0.151142 35 C px 318 -0.151142 36 C px Vector 106 Occ=2.000000D+00 E=-5.503911D-01 Symmetry=au MO Center= 8.6D-15, -4.1D-14, -4.2D-14, r^2= 9.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 0.127340 35 C pz 320 0.127340 36 C pz 184 -0.124749 21 C py 193 -0.124749 22 C py Vector 107 Occ=2.000000D+00 E=-5.484697D-01 Symmetry=ag MO Center= 3.2D-14, -1.1D-14, 2.6D-14, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 443 0.143150 82 H s 439 0.143150 80 H s 311 -0.140338 35 C pz 320 0.140338 36 C pz Vector 108 Occ=2.000000D+00 E=-5.472226D-01 Symmetry=au MO Center= -3.1D-14, -1.2D-14, 1.7D-14, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 318 0.169032 36 C px 309 0.169032 35 C px Vector 109 Occ=2.000000D+00 E=-5.425437D-01 Symmetry=au MO Center= -4.3D-15, 8.7D-15, 3.4D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 310 0.132525 35 C py 319 0.132525 36 C py 112 0.125302 13 C py 121 0.125302 14 C py Vector 110 Occ=2.000000D+00 E=-5.424118D-01 Symmetry=ag MO Center= -7.8D-15, -7.1D-15, -1.1D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 319 0.121101 36 C py 310 -0.121101 35 C py 328 -0.109768 37 C py 337 0.109768 38 C py Vector 111 Occ=2.000000D+00 E=-5.393581D-01 Symmetry=ag MO Center= 4.3D-14, 6.8D-14, -2.6D-14, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 292 0.147928 33 C py 301 -0.147928 34 C py Vector 112 Occ=2.000000D+00 E=-5.350477D-01 Symmetry=au MO Center= -1.3D-14, -1.5D-14, -7.0D-15, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 301 0.171753 34 C py 292 0.171753 33 C py Vector 113 Occ=2.000000D+00 E=-5.317171D-01 Symmetry=ag MO Center= 4.9D-14, 1.2D-13, -6.8D-14, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 292 0.119513 33 C py 301 -0.119513 34 C py 283 0.116084 32 C py 274 -0.116084 31 C py Vector 114 Occ=2.000000D+00 E=-5.290365D-01 Symmetry=au MO Center= -3.3D-15, -4.6D-15, -1.1D-15, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 346 0.203933 39 C py 355 0.203933 40 C py 337 -0.165990 38 C py 328 -0.165990 37 C py Vector 115 Occ=2.000000D+00 E=-5.226160D-01 Symmetry=ag MO Center= 1.6D-15, -5.2D-15, 3.7D-15, r^2= 6.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 0.155542 38 C py 328 -0.155542 37 C py Vector 116 Occ=2.000000D+00 E=-5.170353D-01 Symmetry=au MO Center= -5.8D-15, -1.2D-14, -1.1D-14, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.112225 33 C px 300 0.112225 34 C px 237 0.103000 27 C px 246 0.103000 28 C px Vector 117 Occ=2.000000D+00 E=-5.148256D-01 Symmetry=ag MO Center= 4.6D-14, -5.7D-15, 4.2D-14, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 0.126738 34 C px 291 -0.126738 33 C px Vector 118 Occ=2.000000D+00 E=-5.144223D-01 Symmetry=au MO Center= -4.1D-15, -2.0D-14, -5.5D-15, r^2= 6.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 328 0.146752 37 C py 337 0.146752 38 C py 157 -0.137904 18 C py 148 -0.137904 17 C py Vector 119 Occ=2.000000D+00 E=-5.110175D-01 Symmetry=au MO Center= -6.6D-15, 9.8D-15, -7.4D-15, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 174 0.122242 20 C px 165 0.122242 19 C px Vector 120 Occ=2.000000D+00 E=-5.103207D-01 Symmetry=ag MO Center= -1.2D-15, 8.1D-15, -3.6D-15, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 0.157756 26 C py 220 -0.157756 25 C py Vector 121 Occ=2.000000D+00 E=-5.023307D-01 Symmetry=ag MO Center= 1.4D-14, 2.4D-14, 6.6D-15, r^2= 7.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 192 0.129549 22 C px 183 -0.129549 21 C px Vector 122 Occ=2.000000D+00 E=-4.925065D-01 Symmetry=au MO Center= -1.2D-14, -3.8D-14, -1.2D-14, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.122485 8 C px 57 0.122485 7 C px 76 0.121748 9 C py 85 0.121748 10 C py 32 -0.116636 4 C pz 23 -0.116636 3 C pz Vector 123 Occ=2.000000D+00 E=-4.901877D-01 Symmetry=ag MO Center= -2.5D-14, -4.3D-14, -6.2D-14, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.134000 3 C pz 32 -0.134000 4 C pz Vector 124 Occ=2.000000D+00 E=-4.876208D-01 Symmetry=au MO Center= -7.5D-15, 1.3D-14, -5.9D-15, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 302 0.112774 34 C pz 293 0.112774 33 C pz 284 0.107689 32 C pz 275 0.107689 31 C pz 435 -0.102033 78 H s 425 0.102033 73 H s Vector 125 Occ=2.000000D+00 E=-4.856436D-01 Symmetry=ag MO Center= -7.9D-14, -4.8D-14, -1.0D-13, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 435 0.103073 78 H s 425 0.103073 73 H s 373 -0.099748 47 H s 369 -0.099748 45 H s 302 -0.098593 34 C pz 293 0.098593 33 C pz 5 -0.098187 1 C pz 14 0.098187 2 C pz 284 -0.096823 32 C pz 275 0.096823 31 C pz Vector 126 Occ=2.000000D+00 E=-4.828361D-01 Symmetry=au MO Center= 1.7D-15, -1.8D-15, 5.4D-15, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.136553 7 C px 66 0.136553 8 C px Vector 127 Occ=2.000000D+00 E=-4.799708D-01 Symmetry=ag MO Center= 1.3D-14, 1.5D-13, -4.0D-15, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.112197 1 C px 12 -0.112197 2 C px 49 0.108285 6 C py 40 -0.108285 5 C py 66 -0.106627 8 C px 57 0.106627 7 C px Vector 128 Occ=2.000000D+00 E=-4.792326D-01 Symmetry=au MO Center= 1.4D-14, -1.4D-13, 7.3D-15, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.128549 7 C pz 68 0.128549 8 C pz Vector 129 Occ=2.000000D+00 E=-4.783979D-01 Symmetry=ag MO Center= -2.3D-15, 7.7D-15, -2.6D-15, r^2= 9.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 156 0.100763 18 C px 147 -0.100763 17 C px 336 -0.094774 38 C px 327 0.094774 37 C px 138 -0.094075 16 C px 129 0.094075 15 C px Vector 130 Occ=2.000000D+00 E=-4.735853D-01 Symmetry=au MO Center= -4.0D-15, -4.7D-15, -2.2D-15, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 0.149368 17 C px 156 0.149368 18 C px 336 -0.148333 38 C px 327 -0.148333 37 C px Vector 131 Occ=2.000000D+00 E=-4.722348D-01 Symmetry=ag MO Center= 2.9D-15, -7.1D-16, 2.8D-15, r^2= 4.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 0.118850 38 C px 327 -0.118850 37 C px 147 0.117207 17 C px 156 -0.117207 18 C px 354 0.112717 40 C px 345 -0.112717 39 C px 219 0.108086 25 C px 228 -0.108086 26 C px Vector 132 Occ=2.000000D+00 E=-4.675303D-01 Symmetry=au MO Center= 1.9D-15, 6.6D-16, -9.8D-16, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.196428 29 C pz 266 0.196428 30 C pz 239 0.161914 27 C pz 248 0.161914 28 C pz Vector 133 Occ=2.000000D+00 E=-4.547123D-01 Symmetry=ag MO Center= -8.2D-16, -3.1D-15, -4.6D-16, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 194 0.161122 22 C pz 185 -0.161122 21 C pz Vector 134 Occ=2.000000D+00 E=-4.478480D-01 Symmetry=au MO Center= 2.9D-15, 3.5D-15, -2.6D-15, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 0.116910 31 C pz 284 0.116910 32 C pz 364 0.116710 42 H s 368 -0.116710 44 H s 363 0.115433 42 H s 367 -0.115433 44 H s Vector 135 Occ=2.000000D+00 E=-4.464592D-01 Symmetry=ag MO Center= -3.4D-15, 1.8D-13, -2.4D-14, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 0.137543 32 C pz 275 -0.137543 31 C pz 368 -0.130538 44 H s 364 -0.130538 42 H s 367 -0.128538 44 H s 363 -0.128538 42 H s Vector 136 Occ=2.000000D+00 E=-4.426076D-01 Symmetry=au MO Center= 1.9D-15, -2.2D-13, -1.5D-15, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 167 0.126105 19 C pz 176 0.126105 20 C pz 266 -0.123166 30 C pz 257 -0.123166 29 C pz Vector 137 Occ=2.000000D+00 E=-4.346773D-01 Symmetry=ag MO Center= 3.1D-14, 1.7D-14, -4.0D-14, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.135186 3 C px 30 -0.135186 4 C px 12 0.131414 2 C px 3 -0.131414 1 C px 41 0.128397 5 C pz 50 -0.128397 6 C pz 39 -0.122818 5 C px 48 0.122818 6 C px Vector 138 Occ=2.000000D+00 E=-4.330696D-01 Symmetry=au MO Center= 5.3D-17, -1.8D-14, -3.8D-15, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.144939 3 C px 30 0.144939 4 C px 3 -0.143707 1 C px 12 -0.143707 2 C px Vector 139 Occ=2.000000D+00 E=-4.186576D-01 Symmetry=ag MO Center= 2.3D-16, 9.2D-15, -3.2D-15, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.124712 1 C py 13 -0.124712 2 C py 31 0.114880 4 C py 22 -0.114880 3 C py Vector 140 Occ=2.000000D+00 E=-4.164257D-01 Symmetry=au MO Center= -5.5D-15, -1.3D-15, 4.6D-15, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.156736 2 C py 4 0.156736 1 C py Vector 141 Occ=2.000000D+00 E=-4.078332D-01 Symmetry=ag MO Center= 1.0D-14, 2.6D-15, 6.4D-15, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.121603 1 C py 13 -0.121603 2 C py 140 0.118872 16 C pz 131 -0.118872 15 C pz 107 0.109525 12 C py 98 -0.109525 11 C py Vector 142 Occ=2.000000D+00 E=-3.942150D-01 Symmetry=au MO Center= 6.8D-16, 1.5D-14, -1.6D-16, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.164539 16 C pz 131 0.164539 15 C pz 122 0.154324 14 C pz 113 0.154324 13 C pz Vector 143 Occ=2.000000D+00 E=-3.669758D-01 Symmetry=ag MO Center= 1.2D-14, 4.0D-15, 1.7D-14, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 0.158392 28 C pz 239 -0.158392 27 C pz Vector 144 Occ=2.000000D+00 E=-3.374790D-01 Symmetry=au MO Center= 2.5D-15, -1.5D-14, -7.2D-16, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.144987 11 C pz 104 0.144987 12 C pz 86 0.133358 10 C pz 77 0.133358 9 C pz Vector 145 Occ=2.000000D+00 E=-3.187006D-01 Symmetry=ag MO Center= 1.1D-15, 4.7D-16, -7.9D-16, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 104 0.166119 12 C pz 95 -0.166119 11 C pz 86 0.153365 10 C pz 77 -0.153365 9 C pz 108 0.153073 12 C pz 99 -0.153073 11 C pz Vector 146 Occ=2.000000D+00 E=-2.911940D-01 Symmetry=au MO Center= -1.0D-16, 1.1D-15, -8.0D-16, r^2= 8.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 140 0.137066 16 C pz 131 0.137066 15 C pz 99 -0.129286 11 C pz 108 -0.129286 12 C pz 230 0.126694 26 C pz 221 0.126694 25 C pz 95 -0.125788 11 C pz 104 -0.125788 12 C pz 117 0.125055 13 C pz 126 0.125055 14 C pz Vector 147 Occ=2.000000D+00 E=-2.558310D-01 Symmetry=ag MO Center= 3.2D-15, -6.7D-15, -3.3D-14, r^2= 6.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 0.155635 20 C pz 171 -0.155635 19 C pz 117 0.154983 13 C pz 126 -0.154983 14 C pz 167 -0.153556 19 C pz 176 0.153556 20 C pz 113 0.150221 13 C pz 122 -0.150221 14 C pz Vector 148 Occ=2.000000D+00 E=-2.167283D-01 Symmetry=au MO Center= -2.0D-15, -1.3D-15, 6.9D-15, r^2= 3.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.166741 25 C pz 234 0.166741 26 C pz 261 -0.162684 29 C pz 270 -0.162684 30 C pz 230 0.160483 26 C pz 221 0.160483 25 C pz 198 -0.159602 22 C pz 189 -0.159602 21 C pz 243 0.152147 27 C pz 252 0.152147 28 C pz Vector 149 Occ=0.000000D+00 E= 3.816332D-02 Symmetry=ag MO Center= 2.5D-16, 2.9D-15, 2.1D-15, r^2= 3.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 234 0.215497 26 C pz 225 -0.215497 25 C pz 270 -0.210509 30 C pz 261 0.210509 29 C pz 189 0.206523 21 C pz 198 -0.206523 22 C pz 153 -0.174270 17 C pz 162 0.174270 18 C pz 243 0.170299 27 C pz 252 -0.170299 28 C pz Vector 150 Occ=0.000000D+00 E= 8.665043D-02 Symmetry=au MO Center= -1.5D-15, 1.5D-14, -2.1D-15, r^2= 6.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 216 0.233867 24 C pz 207 0.233867 23 C pz 126 -0.226311 14 C pz 117 -0.226311 13 C pz 162 0.208327 18 C pz 153 0.208327 17 C pz 171 -0.203261 19 C pz 180 -0.203261 20 C pz 252 -0.182170 28 C pz 243 -0.182170 27 C pz Vector 151 Occ=0.000000D+00 E= 1.304536D-01 Symmetry=ag MO Center= -1.2D-15, -1.8D-14, 4.4D-15, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.232862 13 C pz 126 -0.232862 14 C pz 171 0.232691 19 C pz 180 -0.232691 20 C pz 135 -0.221917 15 C pz 144 0.221917 16 C pz 261 -0.217096 29 C pz 270 0.217096 30 C pz 225 0.212918 25 C pz 234 -0.212918 26 C pz Vector 152 Occ=0.000000D+00 E= 1.700758D-01 Symmetry=au MO Center= 1.5D-15, 7.7D-15, -9.4D-16, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 0.245950 52 H s 380 -0.245950 50 H s 198 0.222395 22 C pz 189 0.222395 21 C pz 252 0.220954 28 C pz 243 0.220954 27 C pz 135 0.213231 15 C pz 144 0.213231 16 C pz 108 -0.211663 12 C pz 99 -0.211663 11 C pz Vector 153 Occ=0.000000D+00 E= 1.919108D-01 Symmetry=ag MO Center= 1.3D-14, 1.0D-14, 7.4D-16, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 0.318974 50 H s 384 0.318974 52 H s 442 0.290922 81 H s 448 0.290922 84 H s 108 -0.250402 12 C pz 99 0.250402 11 C pz 33 -0.250130 4 C s 24 -0.250130 3 C s 90 0.215932 10 C pz 81 -0.215932 9 C pz Vector 154 Occ=0.000000D+00 E= 2.115836D-01 Symmetry=au MO Center= 1.3D-15, -1.2D-14, -6.1D-16, r^2= 9.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.369884 4 C s 24 -0.369884 3 C s 42 -0.293031 5 C s 51 0.293031 6 C s 380 0.288390 50 H s 384 -0.288390 52 H s 442 0.271376 81 H s 448 -0.271376 84 H s 252 0.251780 28 C pz 243 0.251780 27 C pz Vector 155 Occ=0.000000D+00 E= 2.204968D-01 Symmetry=ag MO Center= -2.0D-15, 2.8D-15, 4.6D-15, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 0.785955 32 C s 276 0.785955 31 C s 330 0.602644 37 C s 339 0.602644 38 C s 294 0.542951 33 C s 303 0.542951 34 C s 24 0.490098 3 C s 33 0.490098 4 C s 414 -0.419597 67 H s 422 -0.419597 71 H s Vector 156 Occ=0.000000D+00 E= 2.208104D-01 Symmetry=au MO Center= 1.6D-15, 2.6D-15, 3.8D-15, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 0.764661 31 C s 285 -0.764661 32 C s 330 0.603613 37 C s 339 -0.603613 38 C s 294 0.473675 33 C s 303 -0.473675 34 C s 452 -0.428549 86 H s 456 0.428549 88 H s 422 0.403525 71 H s 414 -0.403525 67 H s Vector 157 Occ=0.000000D+00 E= 2.263264D-01 Symmetry=au MO Center= 9.4D-16, 1.7D-15, 1.0D-15, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 348 0.736382 39 C s 357 -0.736382 40 C s 412 0.552390 66 H s 410 -0.552390 65 H s 408 -0.458728 64 H s 406 0.458728 63 H s 468 0.410823 94 H s 466 -0.410823 93 H s 400 0.402871 60 H s 398 -0.402871 59 H s Vector 158 Occ=0.000000D+00 E= 2.305561D-01 Symmetry=ag MO Center= 8.9D-16, -8.3D-16, 1.7D-15, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.759321 38 C s 330 0.759321 37 C s 69 -0.620393 8 C s 60 -0.620393 7 C s 357 0.520287 40 C s 348 0.520287 39 C s 312 -0.474964 35 C s 321 -0.474964 36 C s 51 -0.454030 6 C s 42 -0.454030 5 C s Vector 159 Occ=0.000000D+00 E= 2.356188D-01 Symmetry=au MO Center= 4.5D-15, 5.1D-15, 1.1D-16, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.658782 37 C s 339 -0.658782 38 C s 60 -0.648033 7 C s 69 0.648033 8 C s 410 0.497907 65 H s 412 -0.497907 66 H s 321 0.495472 36 C s 312 -0.495472 35 C s 382 -0.446834 51 H s 378 0.446834 49 H s Vector 160 Occ=0.000000D+00 E= 2.415370D-01 Symmetry=ag MO Center= -5.0D-15, -9.0D-15, -3.1D-14, r^2= 7.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 285 0.344331 32 C s 276 0.344331 31 C s 117 -0.315300 13 C pz 126 0.315300 14 C pz 198 -0.297477 22 C pz 189 0.297477 21 C pz 135 0.296302 15 C pz 144 -0.296302 16 C pz 442 0.290523 81 H s 448 0.290523 84 H s Vector 161 Occ=0.000000D+00 E= 2.441441D-01 Symmetry=ag MO Center= 7.8D-16, -1.9D-15, -1.3D-15, r^2= 8.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.952913 40 C s 348 0.952913 39 C s 60 0.549914 7 C s 69 0.549914 8 C s 312 0.529565 35 C s 321 0.529565 36 C s 398 -0.502566 59 H s 400 -0.502566 60 H s 462 -0.432368 91 H s 472 -0.432368 96 H s Vector 162 Occ=0.000000D+00 E= 2.486431D-01 Symmetry=au MO Center= 9.3D-15, 5.6D-14, 1.0D-14, r^2= 8.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 321 0.860319 36 C s 312 -0.860319 35 C s 330 -0.756400 37 C s 339 0.756400 38 C s 357 0.555353 40 C s 348 -0.555353 39 C s 392 -0.547433 56 H s 390 0.547433 55 H s 448 -0.456966 84 H s 442 0.456966 81 H s Vector 163 Occ=0.000000D+00 E= 2.497859D-01 Symmetry=ag MO Center= 2.4D-15, -9.4D-15, 3.7D-15, r^2= 9.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 321 0.817564 36 C s 312 0.817564 35 C s 330 0.771931 37 C s 339 0.771931 38 C s 394 -0.646543 57 H s 396 -0.646543 58 H s 390 -0.599966 55 H s 392 -0.599966 56 H s 456 -0.518664 88 H s 452 -0.518664 86 H s Vector 164 Occ=0.000000D+00 E= 2.541536D-01 Symmetry=au MO Center= -7.8D-15, 1.4D-14, -1.6D-15, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 348 -0.654860 39 C s 357 0.654860 40 C s 408 -0.535777 64 H s 406 0.535777 63 H s 462 0.520147 91 H s 472 -0.520147 96 H s 394 -0.514694 57 H s 396 0.514694 58 H s 398 0.427167 59 H s 400 -0.427167 60 H s Vector 165 Occ=0.000000D+00 E= 2.557453D-01 Symmetry=au MO Center= 1.1D-15, -3.0D-14, 1.4D-15, r^2= 7.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 470 0.513006 95 H s 464 -0.513006 92 H s 460 -0.360684 90 H s 454 0.360684 87 H s 135 -0.342861 15 C pz 144 -0.342861 16 C pz 348 0.341902 39 C s 357 -0.341902 40 C s 321 0.318006 36 C s 312 -0.318006 35 C s Vector 166 Occ=0.000000D+00 E= 2.578222D-01 Symmetry=au MO Center= 2.9D-14, -1.1D-13, 1.0D-15, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.777737 40 C s 348 -0.777737 39 C s 404 -0.776395 62 H s 402 0.776395 61 H s 468 -0.578920 94 H s 466 0.578920 93 H s 204 -0.468389 23 C s 213 0.468389 24 C s 205 -0.454566 23 C px 214 -0.454566 24 C px Vector 167 Occ=0.000000D+00 E= 2.598837D-01 Symmetry=ag MO Center= 2.9D-16, 1.5D-14, -3.9D-16, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.962843 40 C s 348 0.962843 39 C s 404 -0.712062 62 H s 402 -0.712062 61 H s 408 -0.580203 64 H s 406 -0.580203 63 H s 213 0.490234 24 C s 204 0.490234 23 C s 412 -0.480466 66 H s 410 -0.480466 65 H s Vector 168 Occ=0.000000D+00 E= 2.672044D-01 Symmetry=ag MO Center= 1.8D-13, -1.5D-12, -1.9D-14, r^2= 6.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 460 0.523242 90 H s 454 0.523242 87 H s 261 -0.427922 29 C pz 270 0.427922 30 C pz 470 -0.387369 95 H s 464 -0.387369 92 H s 462 0.313893 91 H s 472 0.313893 96 H s 360 0.311074 40 C pz 351 -0.311074 39 C pz Vector 169 Occ=0.000000D+00 E= 2.699957D-01 Symmetry=ag MO Center= 7.3D-15, -2.3D-15, -1.1D-14, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.794747 6 C s 42 0.794747 5 C s 428 0.699113 74 H s 434 0.699113 77 H s 303 -0.659168 34 C s 294 -0.659168 33 C s 422 0.519089 71 H s 414 0.519089 67 H s 370 -0.461919 45 H s 374 -0.461919 47 H s Vector 170 Occ=0.000000D+00 E= 2.701660D-01 Symmetry=au MO Center= -5.9D-15, -3.1D-13, 5.2D-15, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.798379 5 C s 51 -0.798379 6 C s 428 0.706689 74 H s 434 -0.706689 77 H s 294 -0.681155 33 C s 303 0.681155 34 C s 370 -0.541570 45 H s 374 0.541570 47 H s 414 0.506612 67 H s 422 -0.506612 71 H s Vector 171 Occ=0.000000D+00 E= 2.746707D-01 Symmetry=au MO Center= -9.2D-14, 2.3D-12, 2.6D-14, r^2= 1.8D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 368 0.672732 44 H s 364 -0.672732 42 H s 374 -0.641273 47 H s 370 0.641273 45 H s 384 0.580480 52 H s 380 -0.580480 50 H s 420 -0.530843 70 H s 416 0.530843 68 H s 60 0.517881 7 C s 69 -0.517881 8 C s Vector 172 Occ=0.000000D+00 E= 2.748098D-01 Symmetry=ag MO Center= -9.5D-15, 7.5D-14, -4.5D-15, r^2= 1.8D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 0.669168 42 H s 368 0.669168 44 H s 374 -0.666715 47 H s 370 -0.666715 45 H s 384 0.567404 52 H s 380 0.567404 50 H s 416 -0.544623 68 H s 420 -0.544623 70 H s 69 -0.506529 8 C s 60 -0.506529 7 C s Vector 173 Occ=0.000000D+00 E= 2.802339D-01 Symmetry=ag MO Center= -2.8D-13, -1.5D-12, -6.1D-14, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.523736 87 H s 460 0.523736 90 H s 472 -0.491305 96 H s 462 -0.491305 91 H s 470 0.420884 95 H s 464 0.420884 92 H s 270 -0.394285 30 C pz 261 0.394285 29 C pz 252 0.379753 28 C pz 243 -0.379753 27 C pz Vector 174 Occ=0.000000D+00 E= 2.805566D-01 Symmetry=au MO Center= 1.6D-13, 6.1D-13, 4.7D-14, r^2= 5.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 460 -0.649282 90 H s 454 0.649282 87 H s 342 0.419418 38 C pz 333 0.419418 37 C pz 207 -0.414709 23 C pz 216 -0.414709 24 C pz 189 0.398826 21 C pz 198 0.398826 22 C pz 472 0.397459 96 H s 462 -0.397459 91 H s Vector 175 Occ=0.000000D+00 E= 2.845709D-01 Symmetry=au MO Center= 8.1D-14, -4.1D-14, 7.5D-14, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 312 0.693772 35 C s 321 -0.693772 36 C s 394 0.550258 57 H s 396 -0.550258 58 H s 364 0.489941 42 H s 368 -0.489941 44 H s 448 0.460983 84 H s 442 -0.460983 81 H s 426 0.457642 73 H s 436 -0.457642 78 H s Vector 176 Occ=0.000000D+00 E= 2.847534D-01 Symmetry=ag MO Center= -2.8D-14, 4.7D-14, -9.3D-16, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 321 0.664241 36 C s 312 0.664241 35 C s 396 0.547319 58 H s 394 0.547319 57 H s 368 0.492390 44 H s 364 0.492390 42 H s 436 0.472215 78 H s 426 0.472215 73 H s 448 -0.444166 84 H s 442 -0.444166 81 H s Vector 177 Occ=0.000000D+00 E= 2.892314D-01 Symmetry=ag MO Center= 7.5D-15, -2.2D-15, -2.3D-15, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.651614 38 C s 330 0.651614 37 C s 436 0.549230 78 H s 426 0.549230 73 H s 362 -0.524769 41 H s 366 -0.524769 43 H s 376 -0.472576 48 H s 372 -0.472576 46 H s 312 -0.463693 35 C s 321 -0.463693 36 C s Vector 178 Occ=0.000000D+00 E= 2.901643D-01 Symmetry=au MO Center= 1.1D-14, 2.3D-13, -2.9D-14, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.677685 38 C s 330 -0.677685 37 C s 436 0.621254 78 H s 426 -0.621254 73 H s 366 -0.574065 43 H s 362 0.574065 41 H s 376 -0.540292 48 H s 372 0.540292 46 H s 321 -0.519655 36 C s 312 0.519655 35 C s Vector 179 Occ=0.000000D+00 E= 2.933140D-01 Symmetry=ag MO Center= 2.4D-14, 3.3D-14, 6.2D-15, r^2= 4.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 468 0.679460 94 H s 466 0.679460 93 H s 412 0.637652 66 H s 410 0.637652 65 H s 359 0.599145 40 C py 350 -0.599145 39 C py 406 -0.532435 63 H s 408 -0.532435 64 H s 258 -0.502700 29 C s 267 -0.502700 30 C s Vector 180 Occ=0.000000D+00 E= 2.989218D-01 Symmetry=au MO Center= -3.5D-14, -1.8D-13, 1.0D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 0.934117 34 C s 294 -0.934117 33 C s 285 -0.746492 32 C s 276 0.746492 31 C s 424 0.669107 72 H s 418 -0.669107 69 H s 456 -0.535711 88 H s 452 0.535711 86 H s 426 0.507041 73 H s 436 -0.507041 78 H s Vector 181 Occ=0.000000D+00 E= 2.991236D-01 Symmetry=ag MO Center= -7.2D-15, 2.2D-13, 2.4D-15, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 0.941052 34 C s 294 0.941052 33 C s 285 -0.736505 32 C s 276 -0.736505 31 C s 418 0.655028 69 H s 424 0.655028 72 H s 426 -0.516110 73 H s 436 -0.516110 78 H s 456 -0.507004 88 H s 452 -0.507004 86 H s Vector 182 Occ=0.000000D+00 E= 3.055880D-01 Symmetry=ag MO Center= -5.6D-14, -4.2D-14, 1.3D-14, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 348 0.866704 39 C s 357 0.866704 40 C s 464 -0.691826 92 H s 470 -0.691826 95 H s 462 -0.683437 91 H s 472 -0.683437 96 H s 458 0.634802 89 H s 450 0.634802 85 H s 408 0.529416 64 H s 406 0.529416 63 H s Vector 183 Occ=0.000000D+00 E= 3.062402D-01 Symmetry=au MO Center= -8.3D-15, 7.9D-14, 1.2D-14, r^2= 5.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.791624 40 C s 348 -0.791624 39 C s 470 -0.728443 95 H s 464 0.728443 92 H s 462 0.711654 91 H s 472 -0.711654 96 H s 458 0.595218 89 H s 450 -0.595218 85 H s 350 0.589188 39 C py 359 0.589188 40 C py Vector 184 Occ=0.000000D+00 E= 3.104232D-01 Symmetry=ag MO Center= -2.7D-15, 4.3D-15, -1.0D-14, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 446 0.665097 83 H s 438 0.665097 79 H s 285 -0.634512 32 C s 276 -0.634512 31 C s 312 -0.494224 35 C s 321 -0.494224 36 C s 63 -0.488626 7 C pz 72 0.488626 8 C pz 384 0.481472 52 H s 380 0.481472 50 H s Vector 185 Occ=0.000000D+00 E= 3.104615D-01 Symmetry=au MO Center= -1.5D-14, 1.3D-13, -1.8D-13, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 0.661465 79 H s 446 -0.661465 83 H s 276 -0.637480 31 C s 285 0.637480 32 C s 63 -0.491759 7 C pz 72 -0.491759 8 C pz 321 0.491738 36 C s 312 -0.491738 35 C s 384 -0.482326 52 H s 380 0.482326 50 H s Vector 186 Occ=0.000000D+00 E= 3.178153D-01 Symmetry=ag MO Center= 9.7D-14, -7.5D-13, 5.0D-15, r^2= 7.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 0.839666 29 C s 267 0.839666 30 C s 408 -0.795692 64 H s 406 -0.795692 63 H s 412 -0.605196 66 H s 410 -0.605196 65 H s 376 -0.567742 48 H s 372 -0.567742 46 H s 402 0.531061 61 H s 404 0.531061 62 H s Vector 187 Occ=0.000000D+00 E= 3.199631D-01 Symmetry=au MO Center= 3.2D-15, 6.1D-13, 6.8D-15, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 376 0.724394 48 H s 372 -0.724394 46 H s 432 0.607963 76 H s 430 -0.607963 75 H s 460 -0.575966 90 H s 454 0.575966 87 H s 382 -0.569960 51 H s 378 0.569960 49 H s 53 -0.477741 6 C py 44 -0.477741 5 C py Vector 188 Occ=0.000000D+00 E= 3.213190D-01 Symmetry=ag MO Center= -4.0D-14, 7.5D-14, 1.2D-14, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 0.743932 87 H s 460 0.743932 90 H s 267 -0.616072 30 C s 258 -0.616072 29 C s 430 -0.538538 75 H s 432 -0.538538 76 H s 406 0.473783 63 H s 408 0.473783 64 H s 330 -0.421252 37 C s 339 -0.421252 38 C s Vector 189 Occ=0.000000D+00 E= 3.257272D-01 Symmetry=au MO Center= -8.4D-14, 3.2D-14, -3.2D-14, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 0.827685 79 H s 446 -0.827685 83 H s 454 -0.648242 87 H s 460 0.648242 90 H s 323 -0.547219 36 C py 314 -0.547219 35 C py 444 0.529600 82 H s 440 -0.529600 80 H s 332 -0.437925 37 C py 341 -0.437925 38 C py Vector 190 Occ=0.000000D+00 E= 3.265982D-01 Symmetry=ag MO Center= 4.7D-14, 2.1D-13, -3.7D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 0.847062 79 H s 446 0.847062 83 H s 314 -0.558905 35 C py 323 0.558905 36 C py 366 0.552635 43 H s 362 0.552635 41 H s 33 -0.550050 4 C s 24 -0.550050 3 C s 440 -0.543576 80 H s 444 -0.543576 82 H s Vector 191 Occ=0.000000D+00 E= 3.306442D-01 Symmetry=au MO Center= 9.3D-15, 5.9D-14, -4.3D-16, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 0.941444 8 C s 60 -0.941444 7 C s 380 0.693417 50 H s 384 -0.693417 52 H s 33 -0.611184 4 C s 24 0.611184 3 C s 321 -0.581439 36 C s 312 0.581439 35 C s 51 -0.531838 6 C s 42 0.531838 5 C s Vector 192 Occ=0.000000D+00 E= 3.352336D-01 Symmetry=ag MO Center= -1.1D-14, -4.8D-13, 3.9D-14, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.182626 7 C s 69 1.182626 8 C s 321 -0.786994 36 C s 312 -0.786994 35 C s 380 -0.769848 50 H s 384 -0.769848 52 H s 51 -0.565679 6 C s 42 -0.565679 5 C s 376 0.563249 48 H s 372 0.563249 46 H s Vector 193 Occ=0.000000D+00 E= 3.434996D-01 Symmetry=au MO Center= -6.2D-17, 5.3D-14, 4.4D-16, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 470 -0.672040 95 H s 464 0.672040 92 H s 321 0.622338 36 C s 312 -0.622338 35 C s 376 -0.617283 48 H s 372 0.617283 46 H s 384 0.556286 52 H s 380 -0.556286 50 H s 360 0.537864 40 C pz 351 0.537864 39 C pz Vector 194 Occ=0.000000D+00 E= 3.448651D-01 Symmetry=au MO Center= -1.1D-13, 1.8D-14, -7.0D-14, r^2= 5.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 462 0.908740 91 H s 472 -0.908740 96 H s 351 -0.778753 39 C pz 360 -0.778753 40 C pz 464 -0.718899 92 H s 470 0.718899 95 H s 69 -0.449263 8 C s 60 0.449263 7 C s 312 -0.429027 35 C s 321 0.429027 36 C s Vector 195 Occ=0.000000D+00 E= 3.453850D-01 Symmetry=ag MO Center= 4.4D-14, -2.6D-13, -5.8D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 438 0.638306 79 H s 446 0.638306 83 H s 372 0.545436 46 H s 376 0.545436 48 H s 324 -0.475375 36 C pz 315 0.475375 35 C pz 422 -0.467850 71 H s 414 -0.467850 67 H s 448 -0.465007 84 H s 442 -0.465007 81 H s Vector 196 Occ=0.000000D+00 E= 3.487146D-01 Symmetry=au MO Center= -4.8D-14, 6.0D-13, 8.1D-15, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 448 0.783076 84 H s 442 -0.783076 81 H s 446 -0.577099 83 H s 438 0.577099 79 H s 322 0.487148 36 C px 313 0.487148 35 C px 434 -0.458927 77 H s 428 0.458927 74 H s 324 0.455642 36 C pz 315 0.455642 35 C pz Vector 197 Occ=0.000000D+00 E= 3.501650D-01 Symmetry=ag MO Center= -1.3D-15, -5.7D-15, 6.2D-15, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 472 0.928940 96 H s 462 0.928940 91 H s 464 -0.893458 92 H s 470 -0.893458 95 H s 360 0.870547 40 C pz 351 -0.870547 39 C pz 234 -0.513630 26 C pz 225 0.513630 25 C pz 252 0.370386 28 C pz 243 -0.370386 27 C pz Vector 198 Occ=0.000000D+00 E= 3.534562D-01 Symmetry=ag MO Center= 4.0D-13, -9.2D-13, -3.0D-13, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.811472 3 C s 33 0.811472 4 C s 368 -0.694035 44 H s 364 -0.694035 42 H s 442 0.574562 81 H s 448 0.574562 84 H s 6 -0.550942 1 C s 15 -0.550942 2 C s 436 0.522777 78 H s 426 0.522777 73 H s Vector 199 Occ=0.000000D+00 E= 3.539567D-01 Symmetry=au MO Center= -2.4D-14, 2.9D-13, 1.3D-15, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 364 0.796921 42 H s 368 -0.796921 44 H s 321 0.705166 36 C s 312 -0.705166 35 C s 15 -0.693660 2 C s 6 0.693660 1 C s 33 0.661981 4 C s 24 -0.661981 3 C s 426 -0.561573 73 H s 436 0.561573 78 H s Vector 200 Occ=0.000000D+00 E= 3.546703D-01 Symmetry=au MO Center= -5.2D-14, 2.7D-13, 3.6D-14, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 428 0.920937 74 H s 434 -0.920937 77 H s 33 -0.911182 4 C s 24 0.911182 3 C s 42 -0.780562 5 C s 51 0.780562 6 C s 303 0.731585 34 C s 294 -0.731585 33 C s 366 0.524065 43 H s 362 -0.524065 41 H s Vector 201 Occ=0.000000D+00 E= 3.547194D-01 Symmetry=ag MO Center= 4.0D-14, 5.4D-14, 5.0D-15, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 428 0.968480 74 H s 434 0.968480 77 H s 51 -0.822132 6 C s 42 -0.822132 5 C s 24 0.725656 3 C s 33 0.725656 4 C s 303 -0.668113 34 C s 294 -0.668113 33 C s 362 -0.522316 41 H s 366 -0.522316 43 H s Vector 202 Occ=0.000000D+00 E= 3.608474D-01 Symmetry=ag MO Center= 4.3D-14, 2.7D-13, -3.4D-14, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.943422 25 C s 231 0.943422 26 C s 392 -0.779627 56 H s 390 -0.779627 55 H s 186 -0.659707 21 C s 195 -0.659707 22 C s 312 -0.596759 35 C s 321 -0.596759 36 C s 258 -0.583562 29 C s 267 -0.583562 30 C s Vector 203 Occ=0.000000D+00 E= 3.661322D-01 Symmetry=au MO Center= -3.3D-13, 2.5D-12, -3.5D-14, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 452 0.777728 86 H s 456 -0.777728 88 H s 33 -0.743713 4 C s 24 0.743713 3 C s 333 -0.650655 37 C pz 342 -0.650655 38 C pz 454 -0.602588 87 H s 460 0.602588 90 H s 430 -0.543321 75 H s 432 0.543321 76 H s Vector 204 Occ=0.000000D+00 E= 3.675994D-01 Symmetry=ag MO Center= -2.6D-13, -1.8D-12, 1.2D-13, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.760529 3 C s 33 0.760529 4 C s 452 0.732434 86 H s 456 0.732434 88 H s 333 -0.591687 37 C pz 342 0.591687 38 C pz 231 -0.536888 26 C s 222 -0.536888 25 C s 42 -0.479915 5 C s 51 -0.479915 6 C s Vector 205 Occ=0.000000D+00 E= 3.764655D-01 Symmetry=au MO Center= 4.7D-15, -6.2D-15, -1.5D-14, r^2= 9.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 0.876484 26 C s 222 -0.876484 25 C s 339 0.684883 38 C s 330 -0.684883 37 C s 168 0.612643 19 C s 177 -0.612643 20 C s 186 0.584490 21 C s 195 -0.584490 22 C s 466 -0.529724 93 H s 468 0.529724 94 H s Vector 206 Occ=0.000000D+00 E= 3.773243D-01 Symmetry=ag MO Center= 1.3D-13, -6.7D-14, -7.8D-15, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.877490 41 H s 366 0.877490 43 H s 15 0.841539 2 C s 6 0.841539 1 C s 303 -0.611081 34 C s 294 -0.611081 33 C s 414 -0.600346 67 H s 422 -0.600346 71 H s 34 -0.585719 4 C px 25 0.585719 3 C px Vector 207 Occ=0.000000D+00 E= 3.778791D-01 Symmetry=au MO Center= 6.2D-14, -1.5D-12, 4.4D-13, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.841691 1 C s 15 -0.841691 2 C s 366 -0.722362 43 H s 362 0.722362 41 H s 222 0.659336 25 C s 231 -0.659336 26 C s 294 -0.555313 33 C s 303 0.555313 34 C s 25 0.476348 3 C px 34 0.476348 4 C px Vector 208 Occ=0.000000D+00 E= 3.833803D-01 Symmetry=au MO Center= 8.3D-14, -9.8D-14, 1.3D-14, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.919505 1 C s 15 -0.919505 2 C s 150 -0.919246 17 C s 159 0.919246 18 C s 42 -0.684016 5 C s 51 0.684016 6 C s 303 0.663376 34 C s 294 -0.663376 33 C s 312 -0.600873 35 C s 321 0.600873 36 C s Vector 209 Occ=0.000000D+00 E= 3.850286D-01 Symmetry=ag MO Center= 1.3D-13, 3.4D-12, -1.4D-14, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.972713 6 C s 42 0.972713 5 C s 15 -0.928835 2 C s 6 -0.928835 1 C s 303 0.811619 34 C s 294 0.811619 33 C s 159 0.768640 18 C s 150 0.768640 17 C s 321 0.668334 36 C s 312 0.668334 35 C s Vector 210 Occ=0.000000D+00 E= 3.902748D-01 Symmetry=au MO Center= -4.2D-14, -5.7D-12, 9.1D-14, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.124050 5 C s 51 -1.124050 6 C s 276 -0.720557 31 C s 285 0.720557 32 C s 416 0.696495 68 H s 420 -0.696495 70 H s 24 -0.667424 3 C s 33 0.667424 4 C s 78 -0.611094 9 C s 87 0.611094 10 C s Vector 211 Occ=0.000000D+00 E= 3.923715D-01 Symmetry=ag MO Center= -8.8D-14, -2.8D-13, -7.9D-14, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.652525 1 C s 15 1.652525 2 C s 285 -1.361122 32 C s 276 -1.361122 31 C s 42 0.834443 5 C s 51 0.834443 6 C s 24 -0.780217 3 C s 33 -0.780217 4 C s 150 -0.685389 17 C s 159 -0.685389 18 C s Vector 212 Occ=0.000000D+00 E= 3.956181D-01 Symmetry=au MO Center= 7.6D-15, 2.9D-13, -5.4D-14, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.878011 2 C s 6 -1.878011 1 C s 285 -1.200006 32 C s 276 1.200006 31 C s 8 0.642662 1 C py 17 0.642662 2 C py 24 0.642562 3 C s 33 -0.642562 4 C s 288 0.627212 32 C pz 279 0.627212 31 C pz Vector 213 Occ=0.000000D+00 E= 3.990449D-01 Symmetry=ag MO Center= 1.1D-13, 9.7D-13, -6.3D-16, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 400 0.883021 60 H s 398 0.883021 59 H s 386 -0.637015 53 H s 388 -0.637015 54 H s 195 -0.589387 22 C s 186 -0.589387 21 C s 458 -0.588737 89 H s 450 -0.588737 85 H s 424 0.564851 72 H s 418 0.564851 69 H s Vector 214 Occ=0.000000D+00 E= 4.006403D-01 Symmetry=au MO Center= -1.7D-13, 6.8D-13, -3.0D-13, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 348 1.577705 39 C s 357 -1.577705 40 C s 223 1.293831 25 C px 232 1.293831 26 C px 349 1.036797 39 C px 358 1.036797 40 C px 249 0.983196 28 C s 240 -0.983196 27 C s 231 0.934229 26 C s 222 -0.934229 25 C s Vector 215 Occ=0.000000D+00 E= 4.033832D-01 Symmetry=ag MO Center= 1.9D-14, 5.4D-13, 8.6D-14, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.373516 18 C s 150 1.373516 17 C s 6 1.194215 1 C s 15 1.194215 2 C s 339 -0.840970 38 C s 330 -0.840970 37 C s 340 0.661586 38 C px 331 -0.661586 37 C px 177 0.595056 20 C s 168 0.595056 19 C s Vector 216 Occ=0.000000D+00 E= 4.051746D-01 Symmetry=au MO Center= -1.5D-13, 5.0D-13, -1.0D-13, r^2= 1.3D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 306 0.689383 34 C pz 297 0.689383 33 C pz 17 0.682577 2 C py 8 0.682577 1 C py 151 -0.655538 17 C px 160 -0.655538 18 C px 330 -0.625270 37 C s 339 0.625270 38 C s 16 -0.623231 2 C px 7 -0.623231 1 C px Vector 217 Occ=0.000000D+00 E= 4.056587D-01 Symmetry=ag MO Center= 3.1D-14, -4.0D-13, 1.2D-13, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.788322 40 C s 348 0.788322 39 C s 340 0.690781 38 C px 331 -0.690781 37 C px 297 0.666172 33 C pz 306 -0.666172 34 C pz 160 0.657372 18 C px 151 -0.657372 17 C px 159 0.613106 18 C s 150 0.613106 17 C s Vector 218 Occ=0.000000D+00 E= 4.141338D-01 Symmetry=ag MO Center= -6.9D-14, -1.4D-14, -1.6D-14, r^2= 5.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 1.404734 25 C s 231 1.404734 26 C s 348 -1.334848 39 C s 357 -1.334848 40 C s 349 -1.140218 39 C px 358 1.140218 40 C px 223 -1.129773 25 C px 232 1.129773 26 C px 249 0.652628 28 C s 240 0.652628 27 C s Vector 219 Occ=0.000000D+00 E= 4.142372D-01 Symmetry=au MO Center= -9.9D-14, 7.2D-13, 1.0D-13, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 159 1.280019 18 C s 150 -1.280019 17 C s 339 -0.960876 38 C s 330 0.960876 37 C s 340 0.836923 38 C px 331 0.836923 37 C px 160 0.749766 18 C px 151 0.749766 17 C px 6 -0.667615 1 C s 15 0.667615 2 C s Vector 220 Occ=0.000000D+00 E= 4.195474D-01 Symmetry=au MO Center= 1.2D-13, 5.7D-13, 2.1D-13, r^2= 1.1D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 0.788838 38 C s 330 -0.788838 37 C s 388 0.740534 54 H s 386 -0.740534 53 H s 123 -0.696322 14 C s 114 0.696322 13 C s 62 -0.616612 7 C py 71 -0.616612 8 C py 424 -0.567775 72 H s 418 0.567775 69 H s Vector 221 Occ=0.000000D+00 E= 4.270198D-01 Symmetry=ag MO Center= -4.9D-14, 7.3D-14, -4.6D-14, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 0.806255 14 C s 114 0.806255 13 C s 186 0.770246 21 C s 195 0.770246 22 C s 78 0.699207 9 C s 87 0.699207 10 C s 374 -0.695233 47 H s 370 -0.695233 45 H s 330 -0.694849 37 C s 339 -0.694849 38 C s Vector 222 Occ=0.000000D+00 E= 4.285042D-01 Symmetry=ag MO Center= -6.5D-15, -8.1D-13, -6.0D-14, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.840696 7 C s 69 0.840696 8 C s 348 -0.822467 39 C s 357 -0.822467 40 C s 232 0.762756 26 C px 223 -0.762756 25 C px 204 0.759229 23 C s 213 0.759229 24 C s 132 0.687948 15 C s 141 0.687948 16 C s Vector 223 Occ=0.000000D+00 E= 4.289694D-01 Symmetry=au MO Center= 4.6D-14, 9.7D-14, -5.2D-14, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.805538 1 C s 15 -0.805538 2 C s 78 0.711628 9 C s 87 -0.711628 10 C s 18 -0.691066 2 C pz 9 -0.691066 1 C pz 45 -0.645252 5 C pz 54 -0.645252 6 C pz 420 -0.634589 70 H s 416 0.634589 68 H s Vector 224 Occ=0.000000D+00 E= 4.332671D-01 Symmetry=ag MO Center= 1.1D-14, -3.7D-14, -8.1D-15, r^2= 8.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 0.890798 17 C s 159 0.890798 18 C s 105 -0.725184 12 C s 96 -0.725184 11 C s 402 -0.724324 61 H s 404 -0.724324 62 H s 331 -0.695440 37 C px 340 0.695440 38 C px 9 -0.656383 1 C pz 18 0.656383 2 C pz Vector 225 Occ=0.000000D+00 E= 4.363122D-01 Symmetry=au MO Center= 9.9D-14, 1.1D-14, -3.0D-14, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 1.013131 8 C s 60 -1.013131 7 C s 78 0.935091 9 C s 87 -0.935091 10 C s 51 -0.858210 6 C s 42 0.858210 5 C s 53 0.774862 6 C py 44 0.774862 5 C py 314 0.649311 35 C py 323 0.649311 36 C py Vector 226 Occ=0.000000D+00 E= 4.370992D-01 Symmetry=ag MO Center= 6.4D-14, -2.0D-14, 1.1D-14, r^2= 1.4D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.925676 9 C s 87 0.925676 10 C s 60 -0.915092 7 C s 69 -0.915092 8 C s 42 0.812685 5 C s 51 0.812685 6 C s 339 -0.800885 38 C s 330 -0.800885 37 C s 160 0.772014 18 C px 151 -0.772014 17 C px Vector 227 Occ=0.000000D+00 E= 4.446354D-01 Symmetry=au MO Center= -1.1D-14, 1.2D-14, -8.4D-14, r^2= 6.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 1.442672 25 C s 231 -1.442672 26 C s 249 1.207742 28 C s 240 -1.207742 27 C s 150 1.002788 17 C s 159 -1.002788 18 C s 177 0.686827 20 C s 168 -0.686827 19 C s 410 0.619795 65 H s 412 -0.619795 66 H s Vector 228 Occ=0.000000D+00 E= 4.557562D-01 Symmetry=ag MO Center= -4.3D-14, 6.3D-16, 2.8D-14, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.435414 4 C s 24 1.435414 3 C s 105 -1.130532 12 C s 96 -1.130532 11 C s 78 -1.122199 9 C s 87 -1.122199 10 C s 9 -1.090720 1 C pz 18 1.090720 2 C pz 17 -1.033033 2 C py 8 1.033033 1 C py Vector 229 Occ=0.000000D+00 E= 4.568149D-01 Symmetry=au MO Center= -5.5D-14, -4.1D-14, 2.3D-14, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.411434 3 C s 33 -1.411434 4 C s 87 1.169236 10 C s 78 -1.169236 9 C s 18 -1.126179 2 C pz 9 -1.126179 1 C pz 105 1.115377 12 C s 96 -1.115377 11 C s 8 0.916938 1 C py 17 0.916938 2 C py Vector 230 Occ=0.000000D+00 E= 4.642902D-01 Symmetry=ag MO Center= 1.3D-14, -5.7D-14, 4.2D-14, r^2= 1.6D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.052996 7 C s 69 1.052996 8 C s 61 -1.052266 7 C px 70 1.052266 8 C px 89 -1.004608 10 C py 80 1.004608 9 C py 7 0.711327 1 C px 16 -0.711327 2 C px 44 -0.660241 5 C py 53 0.660241 6 C py Vector 231 Occ=0.000000D+00 E= 4.643248D-01 Symmetry=au MO Center= 6.0D-14, 1.2D-14, -2.0D-14, r^2= 1.5D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 1.027531 9 C py 89 1.027531 10 C py 61 -0.986234 7 C px 70 -0.986234 8 C px 69 -0.908843 8 C s 60 0.908843 7 C s 16 0.783072 2 C px 7 0.783072 1 C px 313 0.621718 35 C px 322 0.621718 36 C px Vector 232 Occ=0.000000D+00 E= 4.710491D-01 Symmetry=au MO Center= -1.3D-13, 7.2D-15, 2.6D-13, r^2= 1.2D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.876121 10 C s 78 -0.876121 9 C s 195 0.805191 22 C s 186 -0.805191 21 C s 267 0.788375 30 C s 258 -0.788375 29 C s 204 0.764797 23 C s 213 -0.764797 24 C s 26 -0.754256 3 C py 35 -0.754256 4 C py Vector 233 Occ=0.000000D+00 E= 4.725897D-01 Symmetry=ag MO Center= 2.6D-15, -1.0D-13, 1.7D-15, r^2= 1.7D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 1.067342 9 C s 87 1.067342 10 C s 62 -0.991108 7 C py 71 0.991108 8 C py 35 -0.889162 4 C py 26 0.889162 3 C py 54 -0.872750 6 C pz 45 0.872750 5 C pz 43 -0.797326 5 C px 52 0.797326 6 C px Vector 234 Occ=0.000000D+00 E= 4.757196D-01 Symmetry=au MO Center= 4.6D-14, 5.0D-13, -9.5D-14, r^2= 9.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 -1.248014 29 C s 267 1.248014 30 C s 195 1.219900 22 C s 186 -1.219900 21 C s 213 -1.012936 24 C s 204 1.012936 23 C s 62 -0.709156 7 C py 71 -0.709156 8 C py 123 0.705921 14 C s 114 -0.705921 13 C s Vector 235 Occ=0.000000D+00 E= 4.848867D-01 Symmetry=ag MO Center= -1.6D-14, -2.9D-13, -1.8D-14, r^2= 9.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 1.278398 21 C s 195 1.278398 22 C s 204 -0.959761 23 C s 213 -0.959761 24 C s 177 -0.931373 20 C s 168 -0.931373 19 C s 105 -0.830904 12 C s 96 -0.830904 11 C s 114 0.769913 13 C s 123 0.769913 14 C s Vector 236 Occ=0.000000D+00 E= 5.016301D-01 Symmetry=au MO Center= 1.1D-13, -2.5D-13, 1.2D-13, r^2= 1.0D+02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 1.683843 11 C s 105 -1.683843 12 C s 222 1.504866 25 C s 231 -1.504866 26 C s 249 1.163901 28 C s 240 -1.163901 27 C s 206 -1.094990 23 C py 215 -1.094990 24 C py 186 -1.047219 21 C s 195 1.047219 22 C s center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 182700.523012738100 0.000000000001 0.000000000000 0.000000000001 5167.840930655579 0.000000000045 0.000000000000 0.000000000045 185146.257958926800 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 C 6 6.13 2.00 0.61 2.00 0.75 0.77 2 C 6 6.13 2.00 0.61 2.00 0.75 0.77 3 C 6 6.28 2.00 0.64 2.05 0.70 0.89 4 C 6 6.28 2.00 0.64 2.05 0.70 0.89 5 C 6 6.31 2.00 0.64 2.06 0.71 0.90 6 C 6 6.31 2.00 0.64 2.06 0.71 0.90 7 C 6 6.33 2.00 0.64 2.06 0.72 0.91 8 C 6 6.33 2.00 0.64 2.06 0.72 0.91 9 C 6 5.99 2.00 0.68 1.98 0.48 0.85 10 C 6 5.99 2.00 0.68 1.98 0.48 0.85 11 C 6 5.99 2.00 0.68 2.00 0.46 0.85 12 C 6 5.99 2.00 0.68 2.00 0.46 0.85 13 C 6 6.20 2.00 0.69 2.01 0.50 1.00 14 C 6 6.20 2.00 0.69 2.01 0.50 1.00 15 C 6 6.18 2.00 0.70 2.02 0.50 0.98 16 C 6 6.18 2.00 0.70 2.02 0.50 0.98 17 C 6 5.96 2.00 0.69 2.00 0.45 0.81 18 C 6 5.96 2.00 0.69 2.00 0.45 0.81 19 C 6 6.24 2.00 0.70 2.02 0.50 1.03 20 C 6 6.24 2.00 0.70 2.02 0.50 1.03 21 C 6 6.17 2.00 0.70 2.02 0.47 0.99 22 C 6 6.17 2.00 0.70 2.02 0.47 0.99 23 C 6 6.22 2.00 0.70 2.01 0.50 1.01 24 C 6 6.22 2.00 0.70 2.01 0.50 1.01 25 C 6 5.95 2.00 0.69 2.00 0.45 0.81 26 C 6 5.95 2.00 0.69 2.00 0.45 0.81 27 C 6 6.24 2.00 0.70 2.02 0.50 1.03 28 C 6 6.24 2.00 0.70 2.02 0.50 1.03 29 C 6 6.17 2.00 0.70 2.01 0.48 0.98 30 C 6 6.17 2.00 0.70 2.01 0.48 0.98 31 C 6 6.42 2.00 0.64 2.06 0.70 1.01 32 C 6 6.42 2.00 0.64 2.06 0.70 1.01 33 C 6 6.42 2.00 0.64 2.06 0.70 1.01 34 C 6 6.42 2.00 0.64 2.06 0.70 1.01 35 C 6 6.49 2.00 0.65 2.09 0.72 1.04 36 C 6 6.49 2.00 0.65 2.09 0.72 1.04 37 C 6 6.50 2.00 0.65 2.09 0.73 1.03 38 C 6 6.50 2.00 0.65 2.09 0.73 1.03 39 C 6 6.50 2.00 0.65 2.09 0.73 1.03 40 C 6 6.50 2.00 0.65 2.09 0.73 1.03 41 H 1 0.85 0.54 0.31 42 H 1 0.84 0.54 0.31 43 H 1 0.85 0.54 0.31 44 H 1 0.84 0.54 0.31 45 H 1 0.84 0.54 0.30 46 H 1 0.84 0.54 0.30 47 H 1 0.84 0.54 0.30 48 H 1 0.84 0.54 0.30 49 H 1 0.84 0.54 0.30 50 H 1 0.84 0.53 0.30 51 H 1 0.84 0.54 0.30 52 H 1 0.84 0.53 0.30 53 H 1 0.82 0.54 0.28 54 H 1 0.82 0.54 0.28 55 H 1 0.81 0.54 0.27 56 H 1 0.81 0.54 0.27 57 H 1 0.82 0.54 0.28 58 H 1 0.82 0.54 0.28 59 H 1 0.81 0.54 0.27 60 H 1 0.81 0.54 0.27 61 H 1 0.82 0.54 0.28 62 H 1 0.82 0.54 0.28 63 H 1 0.82 0.54 0.28 64 H 1 0.82 0.54 0.28 65 H 1 0.81 0.54 0.27 66 H 1 0.81 0.54 0.27 67 H 1 0.85 0.54 0.32 68 H 1 0.84 0.54 0.31 69 H 1 0.85 0.54 0.31 70 H 1 0.84 0.54 0.31 71 H 1 0.85 0.54 0.32 72 H 1 0.85 0.54 0.31 73 H 1 0.84 0.54 0.31 74 H 1 0.85 0.54 0.32 75 H 1 0.85 0.54 0.31 76 H 1 0.85 0.54 0.31 77 H 1 0.85 0.54 0.32 78 H 1 0.84 0.54 0.31 79 H 1 0.81 0.53 0.28 80 H 1 0.85 0.53 0.31 81 H 1 0.84 0.53 0.31 82 H 1 0.85 0.53 0.31 83 H 1 0.81 0.53 0.28 84 H 1 0.84 0.53 0.31 85 H 1 0.83 0.54 0.30 86 H 1 0.83 0.53 0.30 87 H 1 0.83 0.53 0.30 88 H 1 0.83 0.53 0.30 89 H 1 0.83 0.54 0.30 90 H 1 0.83 0.53 0.30 91 H 1 0.83 0.53 0.30 92 H 1 0.83 0.53 0.30 93 H 1 0.83 0.54 0.29 94 H 1 0.83 0.54 0.29 95 H 1 0.83 0.53 0.30 96 H 1 0.83 0.53 0.30 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 296.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 2 2 0 0 -176.809724 0.000000 2322.635176 2 1 1 0 -0.464241 0.000000 63.768818 2 1 0 1 4.536941 0.000000 3.137937 2 0 2 0 -169.788463 0.000000 101264.510548 2 0 1 1 0.410870 0.000000 -60.073080 2 0 0 2 -194.726063 0.000000 852.025366 NWChem Extensible Many-Electron Theory Module --------------------------------------------- ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). The development of this portion of the program and TCE was supported by US Department of Energy, Office of Science, Office of Basic Energy Science. TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== General Information ------------------- Number of processors : **** Wavefunction type : Restricted open-shell Hartree-Fock No. of electrons : 296 Alpha electrons : 148 Beta electrons : 148 No. of orbitals : 944 Alpha orbitals : 472 Beta orbitals : 472 Alpha frozen cores : 40 Beta frozen cores : 40 Alpha frozen virtuals : 0 Beta frozen virtuals : 0 Spin multiplicity : singlet Number of AO functions : 472 Number of AO shells : 312 Use of symmetry is : on Symmetry adaption is : on Schwarz screening : 0.10D-11 Correlation Information ----------------------- Calculation type : State specific multireference Brillouin-Wigner CCSD theory Perturbative correction : none Max iterations : 100 Residual threshold : 0.10D-04 T(0) DIIS level shift : 0.00D+00 L(0) DIIS level shift : 0.00D+00 T(1) DIIS level shift : 0.00D+00 L(1) DIIS level shift : 0.00D+00 T(R) DIIS level shift : 0.00D+00 T(I) DIIS level shift : 0.00D+00 Amplitude update : Jacobi I/O scheme : Global Array Library Active elec : 4 Active orbs : 4 222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222200 1 222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222a0b 2 22222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222a2b0 3 22222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222aabb 4 222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222020 5 22222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222abab 6 222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222b0a 7 222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222002 8 22222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222abba 9 22222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222a0b2 10 22222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222b2a0 11 22222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222baab 12 222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222220220 13 222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222220a2b 14 22222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222baba 15 222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222220202 16 22222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222bbaa 17 22222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222b0a2 18 222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222220b2a 19 222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222222220022 20 Total no. of references: 20 MRCC module - references analysis MRCC module finished Global array virtual files algorithm will be used Parallel file system coherency ......... OK begin tce_tile at 328.32 Maximum block size supplied by input Maximum block size 24 doubles nbf,nmo(1): 472 472 Blocks for reference 1 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 2 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 3 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 4 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 5 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 19 doubles 36 3 T 4 alpha au 17 doubles 55 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 19 doubles 144 9 T 10 beta au 17 doubles 163 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 F 14 alpha ag 23 doubles 239 14 F 15 alpha ag 23 doubles 262 15 F 16 alpha ag 23 doubles 285 16 F 17 alpha ag 23 doubles 308 17 F 18 alpha ag 23 doubles 331 18 F 19 alpha ag 23 doubles 354 19 F 20 alpha au 23 doubles 377 20 T 21 alpha au 23 doubles 400 21 T 22 alpha au 23 doubles 423 22 T 23 alpha au 24 doubles 446 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 F 28 beta ag 23 doubles 563 28 F 29 beta ag 23 doubles 586 29 F 30 beta ag 23 doubles 609 30 F 31 beta ag 23 doubles 632 31 F 32 beta ag 23 doubles 655 32 F 33 beta ag 23 doubles 678 33 F 34 beta au 23 doubles 701 34 T 35 beta au 23 doubles 724 35 T 36 beta au 23 doubles 747 36 T 37 beta au 24 doubles 770 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 6 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 19 doubles 36 3 T 4 alpha au 17 doubles 55 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 17 doubles 108 7 F 8 beta ag 18 doubles 125 8 F 9 beta ag 18 doubles 143 9 F 10 beta au 18 doubles 161 10 T 11 beta au 18 doubles 179 11 T 12 beta au 19 doubles 197 12 T 13 alpha ag 23 doubles 216 13 F 14 alpha ag 23 doubles 239 14 F 15 alpha ag 23 doubles 262 15 F 16 alpha ag 23 doubles 285 16 F 17 alpha ag 23 doubles 308 17 F 18 alpha ag 23 doubles 331 18 F 19 alpha ag 23 doubles 354 19 F 20 alpha au 23 doubles 377 20 T 21 alpha au 23 doubles 400 21 T 22 alpha au 23 doubles 423 22 T 23 alpha au 24 doubles 446 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 24 doubles 609 30 T 31 beta ag 23 doubles 633 31 T 32 beta ag 23 doubles 656 32 T 33 beta ag 24 doubles 679 33 T 34 beta au 23 doubles 703 34 F 35 beta au 23 doubles 726 35 F 36 beta au 23 doubles 749 36 F 37 beta au 23 doubles 772 37 F 38 beta au 23 doubles 795 38 F 39 beta au 23 doubles 818 39 F 40 beta au 23 doubles 841 40 F Blocks for reference 7 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 8 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 9 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 10 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 11 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 12 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 13 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 14 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 15 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 17 doubles 0 1 F 2 alpha ag 18 doubles 17 2 F 3 alpha ag 18 doubles 35 3 F 4 alpha au 18 doubles 53 4 T 5 alpha au 18 doubles 71 5 T 6 alpha au 19 doubles 89 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 19 doubles 144 9 T 10 beta au 17 doubles 163 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 24 doubles 285 16 T 17 alpha ag 23 doubles 309 17 T 18 alpha ag 23 doubles 332 18 T 19 alpha ag 24 doubles 355 19 T 20 alpha au 23 doubles 379 20 F 21 alpha au 23 doubles 402 21 F 22 alpha au 23 doubles 425 22 F 23 alpha au 23 doubles 448 23 F 24 alpha au 23 doubles 471 24 F 25 alpha au 23 doubles 494 25 F 26 alpha au 23 doubles 517 26 F 27 beta ag 23 doubles 540 27 F 28 beta ag 23 doubles 563 28 F 29 beta ag 23 doubles 586 29 F 30 beta ag 23 doubles 609 30 F 31 beta ag 23 doubles 632 31 F 32 beta ag 23 doubles 655 32 F 33 beta ag 23 doubles 678 33 F 34 beta au 23 doubles 701 34 T 35 beta au 23 doubles 724 35 T 36 beta au 23 doubles 747 36 T 37 beta au 24 doubles 770 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 16 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 17 doubles 0 1 F 2 alpha ag 18 doubles 17 2 F 3 alpha ag 18 doubles 35 3 F 4 alpha au 18 doubles 53 4 T 5 alpha au 18 doubles 71 5 T 6 alpha au 19 doubles 89 6 T 7 beta ag 17 doubles 108 7 F 8 beta ag 18 doubles 125 8 F 9 beta ag 18 doubles 143 9 F 10 beta au 18 doubles 161 10 T 11 beta au 18 doubles 179 11 T 12 beta au 19 doubles 197 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 24 doubles 285 16 T 17 alpha ag 23 doubles 309 17 T 18 alpha ag 23 doubles 332 18 T 19 alpha ag 24 doubles 355 19 T 20 alpha au 23 doubles 379 20 F 21 alpha au 23 doubles 402 21 F 22 alpha au 23 doubles 425 22 F 23 alpha au 23 doubles 448 23 F 24 alpha au 23 doubles 471 24 F 25 alpha au 23 doubles 494 25 F 26 alpha au 23 doubles 517 26 F 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 24 doubles 609 30 T 31 beta ag 23 doubles 633 31 T 32 beta ag 23 doubles 656 32 T 33 beta ag 24 doubles 679 33 T 34 beta au 23 doubles 703 34 F 35 beta au 23 doubles 726 35 F 36 beta au 23 doubles 749 36 F 37 beta au 23 doubles 772 37 F 38 beta au 23 doubles 795 38 F 39 beta au 23 doubles 818 39 F 40 beta au 23 doubles 841 40 F Blocks for reference 17 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 18 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 19 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T Blocks for reference 20 Block Spin Irrep Size Offset Alpha Active ----------------------------------------------------------- 1 alpha ag 18 doubles 0 1 T 2 alpha ag 18 doubles 18 2 T 3 alpha ag 18 doubles 36 3 T 4 alpha au 18 doubles 54 4 T 5 alpha au 18 doubles 72 5 T 6 alpha au 18 doubles 90 6 T 7 beta ag 18 doubles 108 7 T 8 beta ag 18 doubles 126 8 T 9 beta ag 18 doubles 144 9 T 10 beta au 18 doubles 162 10 T 11 beta au 18 doubles 180 11 T 12 beta au 18 doubles 198 12 T 13 alpha ag 23 doubles 216 13 T 14 alpha ag 23 doubles 239 14 T 15 alpha ag 23 doubles 262 15 T 16 alpha ag 23 doubles 285 16 T 17 alpha ag 23 doubles 308 17 T 18 alpha ag 23 doubles 331 18 T 19 alpha ag 24 doubles 354 19 T 20 alpha au 23 doubles 378 20 T 21 alpha au 23 doubles 401 21 T 22 alpha au 23 doubles 424 22 T 23 alpha au 23 doubles 447 23 T 24 alpha au 23 doubles 470 24 T 25 alpha au 23 doubles 493 25 T 26 alpha au 24 doubles 516 26 T 27 beta ag 23 doubles 540 27 T 28 beta ag 23 doubles 563 28 T 29 beta ag 23 doubles 586 29 T 30 beta ag 23 doubles 609 30 T 31 beta ag 23 doubles 632 31 T 32 beta ag 23 doubles 655 32 T 33 beta ag 24 doubles 678 33 T 34 beta au 23 doubles 702 34 T 35 beta au 23 doubles 725 35 T 36 beta au 23 doubles 748 36 T 37 beta au 23 doubles 771 37 T 38 beta au 23 doubles 794 38 T 39 beta au 23 doubles 817 39 T 40 beta au 24 doubles 840 40 T MRCC tiling completed in 6.0 6.0 ref no. 1 begin 1-e integrals at 334.33 ref no. 1 done 1-e fock2e at 345.19 MO 1e- cpu & wall time / sec 0.8 1.0 ref no. 1 done mo1e at 346.45 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.901644646241 4146.599855279897 3641.694920249161 -1546.606869117183 ref no. 2 begin 1-e integrals at 364.77 ref no. 2 done 1-e fock2e at 373.83 MO 1e- cpu & wall time / sec 0.7 0.8 ref no. 2 done mo1e at 374.75 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.917375258299 4146.817890291742 3641.694920249161 -1546.404564717397 ref no. 3 begin 1-e integrals at 389.75 ref no. 3 done 1-e fock2e at 398.99 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 3 done mo1e at 399.86 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.406310752727 4146.300665510923 3641.694920249161 -1546.410724992643 ref no. 4 begin 1-e integrals at 413.10 ref no. 4 done 1-e fock2e at 421.92 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 4 done mo1e at 422.73 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.422041364787 4146.432017611923 3641.694920249161 -1546.295103503704 ref no. 5 begin 1-e integrals at 442.39 ref no. 5 done 1-e fock2e at 451.45 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 5 done mo1e at 452.30 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.499394030026 4146.465778182766 3641.694920249161 -1546.338695598099 ref no. 6 begin 1-e integrals at 470.70 ref no. 6 done 1-e fock2e at 479.93 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 6 done mo1e at 480.80 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.422041364785 4146.493579280826 3641.694920249161 -1546.233541834799 ref no. 7 begin 1-e integrals at 501.64 ref no. 7 done 1-e fock2e at 510.83 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 7 done mo1e at 511.72 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.917375258299 4146.817890291743 3641.694920249161 -1546.404564717396 ref no. 8 begin 1-e integrals at 524.27 ref no. 8 done 1-e fock2e at 532.98 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 8 done mo1e at 533.82 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.933105870357 4147.065736949577 3641.694920249161 -1546.172448671620 ref no. 9 begin 1-e integrals at 546.15 ref no. 9 done 1-e fock2e at 555.15 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 9 done mo1e at 555.95 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.422041364785 4146.488732370294 3641.694920249161 -1546.238388745330 ref no. 10 begin 1-e integrals at 568.38 ref no. 10 done 1-e fock2e at 577.60 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 10 done mo1e at 578.42 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.437771976845 4146.649896117322 3641.694920249161 -1546.092955610362 ref no. 11 begin 1-e integrals at 590.99 ref no. 11 done 1-e fock2e at 600.22 MO 1e- cpu & wall time / sec 0.7 0.8 ref no. 11 done mo1e at 601.06 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.406310752727 4146.300665510923 3641.694920249161 -1546.410724992643 ref no. 12 begin 1-e integrals at 621.85 ref no. 12 done 1-e fock2e at 631.23 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 12 done mo1e at 632.07 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.422041364785 4146.488732370294 3641.694920249161 -1546.238388745330 ref no. 13 begin 1-e integrals at 657.45 ref no. 13 done 1-e fock2e at 666.30 MO 1e- cpu & wall time / sec 0.5 0.7 ref no. 13 done mo1e at 667.07 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9333.910976859213 4146.042820888596 3641.694920249161 -1546.173235721456 ref no. 14 begin 1-e integrals at 679.31 ref no. 14 done 1-e fock2e at 688.42 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 14 done mo1e at 689.25 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9333.926707471273 4146.144204837172 3641.694920249161 -1546.087582384941 ref no. 15 begin 1-e integrals at 707.22 ref no. 15 done 1-e fock2e at 716.24 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 15 done mo1e at 717.03 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.422041364785 4146.493579280826 3641.694920249161 -1546.233541834799 ref no. 16 begin 1-e integrals at 731.87 ref no. 16 done 1-e fock2e at 740.76 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 16 done mo1e at 741.64 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.344688699544 4146.525598909716 3641.694920249161 -1546.124169540667 ref no. 17 begin 1-e integrals at 759.76 ref no. 17 done 1-e fock2e at 768.69 MO 1e- cpu & wall time / sec 0.7 0.8 ref no. 17 done mo1e at 769.52 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.422041364787 4146.432017611923 3641.694920249161 -1546.295103503704 ref no. 18 begin 1-e integrals at 784.86 ref no. 18 done 1-e fock2e at 795.63 MO 1e- cpu & wall time / sec 0.8 1.0 ref no. 18 done mo1e at 796.86 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9334.437771976845 4146.649896117321 3641.694920249161 -1546.092955610363 ref no. 19 begin 1-e integrals at 812.10 ref no. 19 done 1-e fock2e at 821.19 MO 1e- cpu & wall time / sec 0.6 0.7 ref no. 19 done mo1e at 821.98 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9333.926707471273 4146.144204837171 3641.694920249161 -1546.087582384941 ref no. 20 begin 1-e integrals at 835.90 ref no. 20 done 1-e fock2e at 845.50 MO 1e- cpu & wall time / sec 0.6 0.8 ref no. 20 done mo1e at 846.34 tce_mrcc_uhf_step3 eone, etwo, enrep, energy -9333.942438083333 4146.275400431737 3641.694920249161 -1545.972117402436 Subgroups will be used ====================== begin MRCC part at 861.43 NNodes: 24000 Nodes per ref: 1200 Free nodes left: 0 Total number of non-overlaping groups: 20 Processor distribution ====================== Subgroup no. 1 size: 1200 Subgroup no. 2 size: 1200 Subgroup no. 3 size: 1200 Subgroup no. 4 size: 1200 Subgroup no. 5 size: 1200 Subgroup no. 6 size: 1200 Subgroup no. 7 size: 1200 Subgroup no. 8 size: 1200 Subgroup no. 9 size: 1200 Subgroup no. 10 size: 1200 Subgroup no. 11 size: 1200 Subgroup no. 12 size: 1200 Subgroup no. 13 size: 1200 Subgroup no. 14 size: 1200 Subgroup no. 15 size: 1200 Subgroup no. 16 size: 1200 Subgroup no. 17 size: 1200 Subgroup no. 18 size: 1200 Subgroup no. 19 size: 1200 Subgroup no. 20 size: 1200 Reference static distribution ============================= Reference no. 1 will run on: 1 Reference no. 2 will run on: 2 Reference no. 3 will run on: 3 Reference no. 4 will run on: 4 Reference no. 5 will run on: 5 Reference no. 6 will run on: 6 Reference no. 7 will run on: 7 Reference no. 8 will run on: 8 Reference no. 9 will run on: 9 Reference no. 10 will run on: 10 Reference no. 11 will run on: 11 Reference no. 12 will run on: 12 Reference no. 13 will run on: 13 Reference no. 14 will run on: 14 Reference no. 15 will run on: 15 Reference no. 16 will run on: 16 Reference no. 17 will run on: 17 Reference no. 18 will run on: 18 Reference no. 19 will run on: 19 Reference no. 20 will run on: 20 begin 2-e 1st half at 1006.20 2-e (intermediate) file size = 85257654528 2-e (intermediate) file name = ./carot_ground_small Half 2-e ints 156.7 131.1 begin 2-e 2nd half at 1137.28 iref=1 has finished the 2-el transformation v2-size iref: 27047221128 1 MO 2-e ints 1947.1 1292.3 done 2-e ints at 2429.57 Integral replication completed. Proceeding the allocation of the memory for intermediates. Tasks for ref: 1 84 5754 Tasks for ref: 2 84 5754 Tasks for ref: 3 84 5754 Tasks for ref: 4 84 5754 Tasks for ref: 5 84 5754 Tasks for ref: 6 84 5754 Tasks for ref: 7 84 5754 Tasks for ref: 8 84 5754 Tasks for ref: 9 84 5754 Tasks for ref: 10 84 5754 Tasks for ref: 11 84 5754 Tasks for ref: 12 84 5754 Tasks for ref: 13 84 5754 Tasks for ref: 14 84 5754 Tasks for ref: 15 84 5754 Tasks for ref: 16 84 5754 Tasks for ref: 17 84 5754 Tasks for ref: 18 84 5754 Tasks for ref: 19 84 5754 Tasks for ref: 20 84 5754 Done. Symmetry of references Ref. 1 sym:ag Ref. 2 sym:ag Ref. 3 sym:ag Ref. 4 sym:ag Ref. 5 sym:ag Ref. 6 sym:ag Ref. 7 sym:ag Ref. 8 sym:ag Ref. 9 sym:ag Ref. 10 sym:ag Ref. 11 sym:ag Ref. 12 sym:ag Ref. 13 sym:ag Ref. 14 sym:ag Ref. 15 sym:ag Ref. 16 sym:ag Ref. 17 sym:ag Ref. 18 sym:ag Ref. 19 sym:ag Ref. 20 sym:ag MR BWCCSD, version 0.95 [Chinook] SEMI-SERIAL EXECUTION OF T1 t1_1 84 t1_2_1 36 t1_2_2_1 84 t1_2_2_2 84 t1_2_2 36 t1_2_3 36 t1_2_4 36 t1_2 84 t1_3_1 196 t1_3_2 196 t1_3 84 t1_4 84 t1_5_1 84 t1_5_2 84 t1_5 84 t1_6_1 4788 t1_6_2 4788 t1_6 84 t1_7 84 TASK POOL FOR VARIOUS T1 LAYERS layer 1 10664 layer 2 288 layer 3 84 SEMI-SERIAL EXECUTION OF T2 t2_1 5754 t2_2_1 4788 t2_2_2_1 1098 t2_2_2_2_1 4788 t2_2_2_2_2 4788 t2_2_2_2 1098 t2_2_2_3 1098 t2_2_2 4788 t2_2_4_1 84 t2_2_4_2 84 t2_2_4 4788 t2_2_5_1 4788 t2_2_5_2 4788 t2_2_5 4788 t2_2_6 4788 t2_2 5754 t2_3x 5754 t2_4_1 36 t2_4_2_1 84 t2_4_2_2 84 t2_4_2 36 t2_4_3 36 t2_4_4 36 t2_4 5754 t2_5_1 196 t2_5_2 196 t2_5_3 196 t2_5 5754 t2_6_1 1098 t2_6_2_1 4788 t2_6_2_2 4788 t2_6_2 1098 t2_6_3 1098 t2_6 5754 t2_7_1 21168 t2_7_2 21168 t2_7_3 21168 t2_7 5754 vic11_1_2 4788 vic11_1 5754 t2_8 5754 TASK POOL FOR VARIOUS T2 LAYERS layer 1 129282 layer 2 23316 layer 3 22050 layer 4 5754 ================ Number of nodes: 24000 Uses GA MA?F How many doubles is available for MA?: 135088111 This is 0.13 GB ================ HEFF: 1.1 1.4 Heff ============================================= 0 1-5188.30178937 0.00000000 0.00000000 0.01195796 0.02050065 -0.00545511 0.00000000 0.01868851 -0.01741307 0.00000000 0.00000000 -0.01741307 0.01709974 0.00000000 -0.00545511 0.02013451 0.01195796 0.00000000 0.00000000 0.00000000 0 2 0.00000000-5188.09948497 0.02992427 0.03733412 0.01972488 0.02017767 0.01868851 0.01471380 0.00000000 0.01741307 -0.01741307 -0.01285281 0.00000000 -0.01709974 0.00430364 0.00303520 0.00000000 0.01195796 0.00000000 0.00000000 0 3 0.00000000 0.02992427-5188.10564524 0.03978341 0.02017767 0.01972488 -0.01741307 0.00000000 -0.01702333 -0.01868851 0.01709974 0.00000000 0.01759073 0.01741307 0.00303520 0.00430364 0.00000000 0.00000000 0.01195796 0.00000000 0 4 0.01195796 0.03733412 0.03978341-5187.99002375 -0.00545511 0.02050065 0.00000000 0.01741307 -0.01868851 -0.00230953 0.00000000 -0.01709974 0.01741307 0.00473792 0.02013451 -0.00545511 0.00000000 0.00000000 0.00000000 0.01195796 0 5 0.02050065 0.01972488 0.02017767 -0.00545511-5188.03361585 0.04188223 0.01972488 0.04806018 0.04733734 0.00430364 0.02017767 0.04733734 0.04928974 0.00303520 0.04188223 0.00000000 -0.00545511 0.00430364 0.00303520 0.02013451 0 6 -0.00545511 0.02017767 0.01972488 0.02050065 0.04188223-5187.92846208 0.00430364 0.04733734 0.04806018 0.01972488 0.00303520 0.04928974 0.04733734 0.02017767 0.00000000 0.04188223 0.02013451 0.00303520 0.00430364 -0.00545511 0 7 0.00000000 0.01868851 -0.01741307 0.00000000 0.01972488 0.00430364-5188.09948497 0.01471380 -0.01285281 0.01195796 0.02992427 0.00000000 0.00000000 0.00000000 0.02017767 0.00303520 0.03733412 0.01741307 -0.01709974 0.00000000 0 8 0.01868851 0.01471380 0.00000000 0.01741307 0.04806018 0.04733734 0.01471380-5187.86736892 0.02992427 0.05018694 0.00000000 0.02992427 0.00000000 0.00000000 0.04733734 0.04928974 0.01741307 0.05018694 0.00000000 0.01709974 0 9 -0.01741307 0.00000000 -0.01702333 -0.01868851 0.04733734 0.04806018 -0.01285281 0.02992427-5187.93330899 0.02506961 0.00000000 0.00000000 0.02992427 0.00000000 0.04928974 0.04733734 -0.01709974 0.00000000 0.01974340 -0.01741307 0 10 0.00000000 0.01741307 -0.01868851 -0.00230953 0.00430364 0.01972488 0.01195796 0.05018694 0.02506961-5187.78787586 0.00000000 0.00000000 0.00000000 0.02992427 0.00303520 0.02017767 0.00000000 0.01709974 -0.01741307 0.03259621 0 11 0.00000000 -0.01741307 0.01709974 0.00000000 0.02017767 0.00303520 0.02992427 0.00000000 0.00000000 0.00000000-5188.10564524 -0.01702333 0.01759073 0.01195796 0.01972488 0.00430364 0.03978341 -0.01868851 0.01741307 0.00000000 0 12 -0.01741307 -0.01285281 0.00000000 -0.01709974 0.04733734 0.04928974 0.00000000 0.02992427 0.00000000 0.00000000 -0.01702333-5187.93330899 0.02992427 0.01974340 0.04806018 0.04733734 -0.01868851 0.02506961 0.00000000 -0.01741307 0 13 0.01709974 0.00000000 0.01759073 0.01741307 0.04928974 0.04733734 0.00000000 0.00000000 0.02992427 0.00000000 0.01759073 0.02992427-5187.86815597 0.05680674 0.04733734 0.04806018 0.01741307 0.00000000 0.05680674 0.01868851 0 14 0.00000000 -0.01709974 0.01741307 0.00473792 0.00303520 0.02017767 0.00000000 0.00000000 0.00000000 0.02992427 0.01195796 0.01974340 0.05680674-5187.78250263 0.00430364 0.01972488 0.00000000 -0.01741307 0.01868851 0.04209295 0 15 -0.00545511 0.00430364 0.00303520 0.02013451 0.04188223 0.00000000 0.02017767 0.04733734 0.04928974 0.00303520 0.01972488 0.04806018 0.04733734 0.00430364-5187.92846208 0.04188223 0.02050065 0.01972488 0.02017767 -0.00545511 0 16 0.02013451 0.00303520 0.00430364 -0.00545511 0.00000000 0.04188223 0.00303520 0.04928974 0.04733734 0.02017767 0.00430364 0.04733734 0.04806018 0.01972488 0.04188223-5187.81908979 -0.00545511 0.02017767 0.01972488 0.02050065 0 17 0.01195796 0.00000000 0.00000000 0.00000000 -0.00545511 0.02013451 0.03733412 0.01741307 -0.01709974 0.00000000 0.03978341 -0.01868851 0.01741307 0.00000000 0.02050065 -0.00545511-5187.99002375 -0.00230953 0.00473792 0.01195796 0 18 0.00000000 0.01195796 0.00000000 0.00000000 0.00430364 0.00303520 0.01741307 0.05018694 0.00000000 0.01709974 -0.01868851 0.02506961 0.00000000 -0.01741307 0.01972488 0.02017767 -0.00230953-5187.78787586 0.02992427 0.03259621 0 19 0.00000000 0.00000000 0.01195796 0.00000000 0.00303520 0.00430364 -0.01709974 0.00000000 0.01974340 -0.01741307 0.01741307 0.00000000 0.05680674 0.01868851 0.02017767 0.01972488 0.00473792 0.02992427-5187.78250263 0.04209295 0 20 0.00000000 0.00000000 0.00000000 0.01195796 0.02013451 -0.00545511 0.00000000 0.01709974 -0.01741307 0.03259621 0.00000000 -0.01741307 0.01868851 0.04209295 -0.00545511 0.02050065 0.01195796 0.03259621 0.04209295-5187.66703765 Eigenvalues (real and imaginary) ============================================= -5188.309554865134 0.00000000 -5187.555375763190 0.00000000 -5187.664353524447 0.00000000 -5187.729809688783 0.00000000 -5187.822519418664 0.00000000 -5188.128778295741 0.00000000 -5188.171133332775 0.00000000 -5188.104157557488 0.00000000 -5188.052865275911 0.00000000 -5187.865953134653 0.00000000 -5187.983202025887 0.00000000 -5188.103060394887 0.00000000 -5188.066447157521 0.00000000 -5187.910339827179 0.00000000 -5187.919428051026 0.00000000 -5187.752364139681 0.00000000 -5187.836918395627 0.00000000 -5187.966411433888 0.00000000 -5187.925273356272 0.00000000 -5187.943718974278 0.00000000 Left eigenvectors ============================================= 1 0.98590286 0.01924466 -0.00561402 0.00007993 -0.01551276 0.11138216 0.00000000 -0.01495800 -0.05865923 -0.00850020 0.06093812 0.00000000 0.00000000 -0.02990253 -0.08125588 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 0.01711895 0.03059244 -0.02569867 0.06533139 -0.00832747 -0.28281939 0.47778505 0.53962610 -0.28832175 -0.10092565 -0.11295400 0.46766692 0.00000000 -0.02162656 -0.12668155 -0.01380322 -0.03556524 0.19503133 0.11120695 0.03390393 3 0.02036973 0.03467401 -0.01076995 -0.07462845 -0.01385641 -0.44598486 -0.51600566 -0.43601290 -0.26161295 -0.09383733 -0.09153609 0.42459359 0.00000000 -0.04196758 -0.12692019 -0.01563164 0.05184656 0.19058498 0.11762184 -0.01919629 4 -0.03669433 0.04528977 0.01005109 -0.01234647 -0.03469528 0.19174535 0.01312200 -0.03180031 0.11075924 -0.22911725 -0.26876001 -0.30431583 -0.40824829 -0.12085057 -0.37296355 0.00050491 0.02879610 0.62244586 0.13704027 0.01308956 5 -0.09706653 0.16686369 -0.12234480 -0.00320245 -0.12615546 0.52673889 0.00000000 -0.11078294 -0.72090782 -0.26792287 0.05986037 0.00000000 0.00000000 0.09365568 0.19562407 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6 0.02531084 0.21551574 -0.22784393 -0.01892242 -0.12599850 0.03173410 0.00423893 -0.00926465 0.19214324 -0.20571360 -0.36802260 -0.08632665 0.40824829 0.02696470 0.04001743 0.08882098 0.00150268 -0.19044457 0.66402267 0.08627325 7 0.01711895 0.03059244 -0.02569867 0.06533139 -0.00832747 -0.28281939 -0.47778505 0.53962610 -0.28832175 -0.10092565 -0.11295400 -0.46766692 0.00000000 -0.02162656 -0.12668155 0.01380322 0.03556524 -0.19503133 -0.11120695 -0.03390393 8 -0.03814664 0.29195497 -0.21737142 0.32833013 -0.07819062 -0.09129090 0.00000000 -0.00804001 0.13211630 -0.28127946 0.49001423 0.00000000 0.00000000 -0.63615949 0.04855916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9 0.06200517 0.17022597 -0.23789503 -0.00657595 -0.09130322 -0.16001125 -0.05655653 0.02253566 0.08138400 0.02340365 -0.09926259 0.00433744 -0.40824829 0.14781526 0.41298098 0.01301110 -0.23283178 0.01800026 -0.08087056 0.65995345 10 0.00118684 0.23682493 -0.01997780 0.43734878 0.43306277 0.01560867 -0.03365310 -0.07270785 -0.01638827 0.05407258 -0.04871060 0.01605922 0.00000000 0.21528067 -0.08517713 0.48979547 -0.47193542 0.03977681 -0.02689269 -0.18352525 11 0.02036973 0.03467401 -0.01076995 -0.07462845 -0.01385641 -0.44598486 0.51600566 -0.43601290 -0.26161295 -0.09383733 -0.09153609 -0.42459359 0.00000000 -0.04196758 -0.12692019 0.01563164 -0.05184656 -0.19058498 -0.11762184 0.01919629 12 0.06200517 0.17022597 -0.23789503 -0.00657595 -0.09130322 -0.16001125 0.05655653 0.02253566 0.08138400 0.02340365 -0.09926259 -0.00433744 -0.40824829 0.14781526 0.41298098 -0.01301110 0.23283178 -0.01800026 0.08087056 -0.65995345 13 -0.03518645 0.31917181 -0.15196681 -0.36267321 -0.03933664 -0.07349376 0.00000000 0.06622406 0.15141330 -0.22787084 0.51039732 0.00000000 0.00000000 0.52701978 -0.34325616 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14 0.00152757 0.27902394 0.08226580 -0.41433764 0.40239999 0.03460837 0.03063138 0.05701435 -0.03368174 0.06099361 -0.06089521 0.02589991 0.00000000 -0.24236680 0.10010628 0.50160423 0.46720648 0.00509506 -0.08263601 0.14713103 15 0.02531084 0.21551574 -0.22784393 -0.01892242 -0.12599850 0.03173410 -0.00423893 -0.00926465 0.19214324 -0.20571360 -0.36802260 0.08632665 0.40824829 0.02696470 0.04001743 -0.08882098 -0.00150268 0.19044457 -0.66402267 -0.08627325 16 -0.05157269 0.35889596 -0.26922251 0.00182788 -0.31981205 0.08058578 0.00000000 -0.01107189 -0.12908652 0.74456017 -0.03689466 0.00000000 0.00000000 -0.11999725 -0.31679601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17 -0.03669433 0.04528977 0.01005109 -0.01234647 -0.03469528 0.19174535 -0.01312200 -0.03180031 0.11075924 -0.22911725 -0.26876001 0.30431583 -0.40824829 -0.12085057 -0.37296355 -0.00050491 -0.02879610 -0.62244586 -0.13704027 -0.01308956 18 0.00118684 0.23682493 -0.01997780 0.43734878 0.43306277 0.01560867 0.03365310 -0.07270785 -0.01638827 0.05407258 -0.04871060 -0.01605922 0.00000000 0.21528067 -0.08517713 -0.48979547 0.47193542 -0.03977681 0.02689269 0.18352525 19 0.00152757 0.27902394 0.08226580 -0.41433764 0.40239999 0.03460837 -0.03063138 0.05701435 -0.03368174 0.06099361 -0.06089521 -0.02589991 0.00000000 -0.24236680 0.10010628 -0.50160423 -0.46720648 -0.00509506 0.08263601 -0.14713103 20 0.01156186 0.47829296 0.78043129 0.11820296 -0.35158358 -0.04995525 0.00000000 0.00627259 0.04732233 -0.02720149 -0.03513676 0.00000000 0.00000000 0.06701435 0.11491956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Right eigenvectors ============================================= VR 1 0.98590286 0.01924466 -0.00561402 0.00007993 -0.01551276 0.11138216 0.00000000 -0.01495800 -0.05865923 -0.00850020 0.06093812 0.00000000 0.00000000 -0.02990253 -0.08125588 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VR 2 0.01711895 0.03059244 -0.02569867 0.06533139 -0.00832747 -0.28281939 0.47778505 0.53962610 -0.28832175 -0.10092565 -0.11295400 0.46766692 0.00000000 -0.02162656 -0.12668155 -0.01380322 -0.03556524 0.19503133 0.11120695 0.03390393 VR 3 0.02036973 0.03467401 -0.01076995 -0.07462845 -0.01385641 -0.44598486 -0.51600566 -0.43601290 -0.26161295 -0.09383733 -0.09153609 0.42459359 0.00000000 -0.04196758 -0.12692019 -0.01563164 0.05184656 0.19058498 0.11762184 -0.01919629 VR 4 -0.03669433 0.04528977 0.01005109 -0.01234647 -0.03469528 0.19174535 0.01312200 -0.03180031 0.11075924 -0.22911725 -0.26876001 -0.30431583 -0.40824829 -0.12085057 -0.37296355 0.00050491 0.02879610 0.62244586 0.13704027 0.01308956 VR 5 -0.09706653 0.16686369 -0.12234480 -0.00320245 -0.12615546 0.52673889 0.00000000 -0.11078294 -0.72090782 -0.26792287 0.05986037 0.00000000 0.00000000 0.09365568 0.19562407 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VR 6 0.02531084 0.21551574 -0.22784393 -0.01892242 -0.12599850 0.03173410 0.00423893 -0.00926465 0.19214324 -0.20571360 -0.36802260 -0.08632665 0.40824829 0.02696470 0.04001743 0.08882098 0.00150268 -0.19044457 0.66402267 0.08627325 VR 7 0.01711895 0.03059244 -0.02569867 0.06533139 -0.00832747 -0.28281939 -0.47778505 0.53962610 -0.28832175 -0.10092565 -0.11295400 -0.46766692 0.00000000 -0.02162656 -0.12668155 0.01380322 0.03556524 -0.19503133 -0.11120695 -0.03390393 VR 8 -0.03814664 0.29195497 -0.21737142 0.32833013 -0.07819062 -0.09129090 0.00000000 -0.00804001 0.13211630 -0.28127946 0.49001423 0.00000000 0.00000000 -0.63615949 0.04855916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VR 9 0.06200517 0.17022597 -0.23789503 -0.00657595 -0.09130322 -0.16001125 -0.05655653 0.02253566 0.08138400 0.02340365 -0.09926259 0.00433744 -0.40824829 0.14781526 0.41298098 0.01301110 -0.23283178 0.01800026 -0.08087056 0.65995345 VR 10 0.00118684 0.23682493 -0.01997780 0.43734878 0.43306277 0.01560867 -0.03365310 -0.07270785 -0.01638827 0.05407258 -0.04871060 0.01605922 0.00000000 0.21528067 -0.08517713 0.48979547 -0.47193542 0.03977681 -0.02689269 -0.18352525 VR 11 0.02036973 0.03467401 -0.01076995 -0.07462845 -0.01385641 -0.44598486 0.51600566 -0.43601290 -0.26161295 -0.09383733 -0.09153609 -0.42459359 0.00000000 -0.04196758 -0.12692019 0.01563164 -0.05184656 -0.19058498 -0.11762184 0.01919629 VR 12 0.06200517 0.17022597 -0.23789503 -0.00657595 -0.09130322 -0.16001125 0.05655653 0.02253566 0.08138400 0.02340365 -0.09926259 -0.00433744 -0.40824829 0.14781526 0.41298098 -0.01301110 0.23283178 -0.01800026 0.08087056 -0.65995345 VR 13 -0.03518645 0.31917181 -0.15196681 -0.36267321 -0.03933664 -0.07349376 0.00000000 0.06622406 0.15141330 -0.22787084 0.51039732 0.00000000 0.00000000 0.52701978 -0.34325616 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VR 14 0.00152757 0.27902394 0.08226580 -0.41433764 0.40239999 0.03460837 0.03063138 0.05701435 -0.03368174 0.06099361 -0.06089521 0.02589991 0.00000000 -0.24236680 0.10010628 0.50160423 0.46720648 0.00509506 -0.08263601 0.14713103 VR 15 0.02531084 0.21551574 -0.22784393 -0.01892242 -0.12599850 0.03173410 -0.00423893 -0.00926465 0.19214324 -0.20571360 -0.36802260 0.08632665 0.40824829 0.02696470 0.04001743 -0.08882098 -0.00150268 0.19044457 -0.66402267 -0.08627325 VR 16 -0.05157269 0.35889596 -0.26922251 0.00182788 -0.31981205 0.08058578 0.00000000 -0.01107189 -0.12908652 0.74456017 -0.03689466 0.00000000 0.00000000 -0.11999725 -0.31679601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VR 17 -0.03669433 0.04528977 0.01005109 -0.01234647 -0.03469528 0.19174535 -0.01312200 -0.03180031 0.11075924 -0.22911725 -0.26876001 0.30431583 -0.40824829 -0.12085057 -0.37296355 -0.00050491 -0.02879610 -0.62244586 -0.13704027 -0.01308956 VR 18 0.00118684 0.23682493 -0.01997780 0.43734878 0.43306277 0.01560867 0.03365310 -0.07270785 -0.01638827 0.05407258 -0.04871060 -0.01605922 0.00000000 0.21528067 -0.08517713 -0.48979547 0.47193542 -0.03977681 0.02689269 0.18352525 VR 19 0.00152757 0.27902394 0.08226580 -0.41433764 0.40239999 0.03460837 -0.03063138 0.05701435 -0.03368174 0.06099361 -0.06089521 -0.02589991 0.00000000 -0.24236680 0.10010628 -0.50160423 -0.46720648 -0.00509506 0.08263601 -0.14713103 VR 20 0.01156186 0.47829296 0.78043129 0.11820296 -0.35158358 -0.04995525 0.00000000 0.00627259 0.04732233 -0.02720149 -0.03513676 0.00000000 0.00000000 0.06701435 0.11491956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Target root: 1 Iter. 1 -5188.3095548651340 -1546.6146346159740 -5188.3095548651340 ZERO: 2.5 2.7 Residues and T update / sec 751.5 646.1 HEFF: 1.2 1.4 Heff ============================================= 0 1-5191.90321673 -0.00277267 -0.00104544 0.00939885 0.02352629 -0.00700369 -0.00278711 0.02080766 -0.01563503 0.00000000 -0.00104544 -0.01563503 0.01928666 0.00000000 -0.00700369 0.02289435 0.00939885 0.00000000 0.00000000 0.00000000 0 1-5191.90321673 -0.00277267 -0.00104544 0.00939885 0.02352629 -0.00700369 -0.00278711 0.02080766 -0.01563503 0.00000000 -0.00104544 -0.01563503 0.01928666 0.00000000 -0.00700369 0.02289435 0.00939885 0.00000000 0.00000000 0.00000000 0 2 -0.00298414-5191.48042207 0.02621910 0.02750045 0.01537455 0.01402685 0.01849339 0.00459044 0.00000000 0.01610248 -0.01772429 -0.01195950 0.00000000 -0.01472141 0.00351305 0.00188009 0.00000000 0.00803555 0.00000000 0.00000000 0 2 -0.00298414-5191.48042207 0.02621910 0.02750045 0.01537455 0.01402685 0.01849339 0.00459044 0.00000000 0.01610248 -0.01772429 -0.01195950 0.00000000 -0.01472141 0.00351305 0.00188009 0.00000000 0.00803555 0.00000000 0.00000000 0 3 -0.00137101 0.02633655-5191.49244649 0.03079573 0.01538055 0.01372687 -0.01770067 0.00000000 -0.01615949 -0.01598028 0.01692308 0.00000000 0.00858141 0.01644636 0.00283527 0.00248247 0.00000000 0.00000000 0.00839583 0.00000000 0 4 0.00903110 0.02853218 0.03189425-5191.25351326 -0.00839741 0.01889583 0.00000000 0.01855271 -0.01371388 -0.01022661 0.00000000 -0.01241506 0.01888832 -0.00448924 0.02035799 -0.00788157 0.00000000 0.00000000 0.00000000 0.00762322 0 5 0.02234642 0.01575671 0.01571234 -0.00849864-5191.37313720 0.03133160 0.01575671 0.03530826 0.03984347 -0.00079431 0.01571234 0.03984347 0.03578042 -0.00147878 0.03133160 0.00000000 -0.00849820 -0.00079431 -0.00147878 0.01926423 0 6 -0.00626273 0.01408657 0.01386462 0.01848369 0.03112577-5191.16109310 0.00381881 0.04065369 0.02833410 0.01100611 0.00322100 0.02811211 0.04126556 0.01153872 0.00000000 0.02426984 0.02030053 -0.00174596 -0.00065064 -0.00942097 0 7 -0.00298414 0.01849339 -0.01772429 0.00000000 0.01537455 0.00351305-5191.48042207 0.00459044 -0.01195950 0.00803555 0.02621910 0.00000000 0.00000000 0.00000000 0.01402685 0.00188009 0.02750045 0.01610248 -0.01472141 0.00000000 0 8 0.01979036 0.00403594 0.00000000 0.01815016 0.03408770 0.04029753 0.00403599-5191.06647812 0.02198851 0.03347276 0.00000000 0.02198851 0.00000000 0.00000000 0.04029753 0.03318060 0.01814872 0.03347276 0.00000000 0.01180538 0 9 -0.01529383 0.00000000 -0.01644548 -0.01391674 0.03952318 0.02818773 -0.01233790 0.02210098-5191.17867064 0.02000757 0.00000000 0.00000000 0.02237724 0.00000000 0.02799649 0.03215141 -0.01265079 0.00000000 0.01573716 -0.01704419 0 9 -0.01529383 0.00000000 -0.01644548 -0.01391674 0.03952318 0.02818773 -0.01233790 0.02210098-5191.17867064 0.02000757 0.00000000 0.00000000 0.02237724 0.00000000 0.02799649 0.03215141 -0.01265079 0.00000000 0.01573716 -0.01704419 0 10 0.00000000 0.01577930 -0.01568294 -0.01081225 -0.00062943 0.01192613 0.00781955 0.03485165 0.02071532-5190.91257369 0.00000000 0.00000000 0.00000000 0.01992193 -0.00145284 0.01169877 0.00000000 0.00984788 -0.01914836 0.02429354 0 11 -0.00137101 -0.01770067 0.01692308 0.00000000 0.01538055 0.00283527 0.02633655 0.00000000 0.00000000 0.00000000-5191.49244649 -0.01615949 0.00858141 0.00839583 0.01372687 0.00248247 0.03079573 -0.01598028 0.01644636 0.00000000 0 12 -0.01529383 -0.01233794 0.00000000 -0.01265210 0.03952318 0.02799649 0.00000000 0.02210098 0.00000000 0.00000000 -0.01644548-5191.17867064 0.02237724 0.01573716 0.02818773 0.03215141 -0.01391622 0.02000757 0.00000000 -0.01704419 0 13 0.01847717 0.00000000 0.00777855 0.01835984 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0.00282401 0.03263800 0.03322316 0.01075120 0.02454814-5190.97871831 -0.00787825 0.01068147 0.01075120 0.01689964 0 17 0.00903110 0.00000000 0.00000000 0.00000000 -0.00839741 0.02035799 0.02853218 0.01855271 -0.01241506 0.00000000 0.03189425 -0.01371388 0.01888832 0.00000000 0.01889583 -0.00788157-5191.25351326 -0.01022661 -0.00448924 0.00762322 0 17 0.00903110 0.00000000 0.00000000 0.00000000 -0.00839741 0.02035799 0.02853218 0.01855271 -0.01241506 0.00000000 0.03189425 -0.01371388 0.01888832 0.00000000 0.01889583 -0.00788157-5191.25351326 -0.01022661 -0.00448924 0.00762322 0 18 0.00000000 0.00781955 0.00000000 0.00000000 -0.00062943 -0.00145284 0.01577930 0.03485165 0.00000000 0.00984788 -0.01568294 0.02071532 0.00000000 -0.01914836 0.01192613 0.01169877 -0.01081225-5190.91257369 0.01992193 0.02429354 0 19 0.00000000 0.00000000 0.00818815 0.00000000 -0.00125638 -0.00033719 -0.01446337 0.00000000 0.01638859 -0.01906230 0.01612621 0.00000000 0.04106994 0.01099324 0.01245132 0.01166955 -0.00530957 0.01993214-5190.90669791 0.03089821 0 20 0.00000000 0.00000000 0.00000000 0.00745443 0.01916148 -0.00894885 0.00000000 0.01208380 -0.01686081 0.02542400 0.00000000 -0.01686081 0.01315927 0.03216177 -0.00894885 0.01752841 0.00745443 0.02542400 0.03216177-5190.69943688 Eigenvalues (real and imaginary) ============================================= -5191.906989522497 0.00000000 -5190.678365271658 0.00000000 -5191.550435987750 0.00000000 -5191.488452995430 0.00000000 -5191.474359607651 0.00000000 -5191.383410704540 0.00000000 -5191.468757174467 0.00000000 -5190.858454703106 0.00000000 -5191.287928920398 0.00000000 -5191.043234626492 0.00000000 -5191.083295204709 0.00000000 -5190.882574287354 0.00000000 -5190.957619508899 0.00000000 -5190.879363855819 0.00000000 -5190.954998122669 0.00000000 -5191.206382773938 0.00000000 -5191.168747385377 0.00000000 -5191.161442944725 0.00000000 -5191.180837146818 0.00000000 -5191.245839523617 0.00000000 Left eigenvectors ============================================= 1 -0.99684469 0.00466559 0.00000000 -0.02570610 -0.02547168 0.04091516 0.00000002 -0.01370193 0.00155931 -0.00317021 -0.00168925 0.00162090 -0.01811533 0.00000000 -0.00000002 0.01412478 -0.04435662 -0.00000088 -0.00000060 0.00000000 2 -0.00923129 0.00275493 -0.46404719 0.03235844 0.67394654 0.19220954 0.52475412 -0.00992196 0.03764971 -0.02451147 0.00768144 0.03305238 -0.00504519 0.00632078 -0.01988362 -0.07223897 -0.03640534 0.02589995 0.01832576 0.09520460 3 -0.00603182 0.00507578 0.53152698 0.67415667 -0.09585591 0.17034262 0.45379855 -0.01679949 0.03748279 -0.02522154 0.00111423 -0.03333930 -0.00767036 0.00661398 0.02278912 -0.06766339 -0.04640291 0.02662683 -0.02910994 0.09703975 4 0.01444060 0.01270405 -0.01162691 -0.09405958 -0.07595449 0.01028032 -0.13191309 -0.00884133 0.55789010 -0.14363019 0.00592053 -0.00765824 -0.03617134 0.02254459 0.01064387 -0.29678156 -0.25097957 0.00817732 -0.01193932 0.69307838 5 0.04772857 0.03255765 -0.00000001 -0.24345401 -0.22771679 0.89709229 0.00000018 -0.07873240 -0.03904284 -0.15654947 0.01459041 0.01258303 -0.08337345 0.00000000 -0.00000008 0.03950759 0.17749116 0.00000404 0.00000166 0.00000002 6 -0.01323174 0.00839206 -0.00247528 -0.01388178 -0.01339950 -0.10626536 -0.03505694 -0.18972042 -0.28392586 -0.26985945 0.02493705 0.01915387 -0.15888430 -0.04590175 -0.00281650 -0.49763421 0.15159404 0.70473891 0.00873832 -0.01748388 7 -0.00926714 0.00275486 0.46404721 0.03235011 0.67391038 0.19220329 -0.52475494 -0.00992176 0.03764717 -0.02451086 0.00768174 0.03305235 -0.00504518 -0.00632078 0.01988359 -0.07224114 -0.03640182 -0.02590204 -0.01832558 -0.09520460 8 0.02379011 0.06456831 0.00000001 0.02440281 0.01708997 -0.07145482 -0.00000001 -0.27157979 -0.05321359 -0.45428418 -0.66627879 0.22358196 -0.19081417 -0.00000001 -0.00000020 0.34232958 -0.26259971 -0.00000364 -0.00000565 0.00000002 9 -0.02535445 -0.00680682 0.03612853 0.06210736 0.04734878 -0.11087654 0.00324106 -0.17607460 0.31836183 -0.08103326 0.01673135 0.02815214 -0.11500562 -0.00587509 -0.08522240 0.15933308 0.55164265 -0.00716263 0.70107387 0.01524740 10 -0.00006087 0.12109563 0.01930643 0.01163029 -0.03545859 0.01030992 0.00325953 -0.27514165 0.00859077 0.08586791 0.12087844 0.50907119 0.34162218 -0.48582950 -0.50697949 -0.03815786 -0.02306701 -0.03086072 -0.06554764 0.02287243 11 -0.00602793 0.00507578 -0.53152693 0.67414426 -0.09589137 0.17034022 -0.45379868 -0.01679957 0.03748028 -0.02522096 0.00111456 -0.03333931 -0.00767025 -0.00661397 -0.02278915 -0.06766505 -0.04640103 -0.02662930 0.02910974 -0.09703978 12 -0.02535380 -0.00680682 -0.03612853 0.06210706 0.04734835 -0.11087638 -0.00324116 -0.17607457 0.31836162 -0.08103327 0.01673133 0.02815213 -0.11500668 0.00587507 0.08522223 0.15933262 0.55164244 0.00718566 -0.70106167 -0.01524700 13 0.02210898 0.07890123 0.00000000 0.00594845 0.02729411 -0.07765356 -0.00000001 -0.32338021 -0.05565162 -0.37462257 0.69255696 -0.16841721 -0.16990136 0.00000002 -0.00000018 0.36172896 -0.28795158 -0.00000407 -0.00000608 0.00000002 14 -0.00036909 0.15953321 -0.01788758 -0.03091091 0.01695169 0.01360930 0.00695124 -0.37150103 0.00580414 0.08662440 -0.14870359 -0.44255719 0.32078921 -0.51111278 0.48443060 -0.03608308 0.00065590 -0.02992333 0.05296654 0.01002944 15 -0.01323128 0.00839206 0.00247529 -0.01388108 -0.01339697 -0.10626494 0.03505698 -0.18972036 -0.28392553 -0.26985935 0.02493711 0.01915382 -0.15888435 0.04590176 0.00281617 -0.49763352 0.15158709 -0.70473460 -0.00873039 0.01748346 16 0.02576279 0.09279410 0.00000000 -0.01657227 -0.01266346 0.03694933 0.00000001 -0.42434512 0.01646256 0.62861151 -0.02645188 0.06690892 -0.63110315 -0.00000002 -0.00000051 -0.05304698 -0.14598931 -0.00000375 -0.00000096 -0.00000001 17 0.01444197 0.01270413 0.01162680 -0.09405672 -0.07594472 0.01027941 0.13191306 -0.00884294 0.55787583 -0.14362229 0.00592460 -0.00765842 -0.03617475 -0.02254448 -0.01064417 -0.29679496 -0.25096177 -0.00819324 0.01194056 -0.69307814 18 -0.00006049 0.12109562 -0.01930643 0.01163011 -0.03545892 0.01030992 -0.00325949 -0.27514104 0.00859034 0.08586857 0.12087871 0.50907070 0.34161537 0.48582939 0.50698010 -0.03815834 -0.02306598 0.03085919 0.06554781 -0.02287244 19 -0.00036966 0.15953321 0.01788757 -0.03091094 0.01695128 0.01360913 -0.00695125 -0.37150057 0.00580395 0.08662450 -0.14870353 -0.44255771 0.32079506 0.51111284 -0.48443000 -0.03608335 0.00065653 0.02992284 -0.05296587 -0.01002944 20 -0.00267263 0.94818775 0.00000000 0.01171124 0.00934763 -0.03413413 -0.00000001 0.26995048 -0.00333548 -0.03670848 0.00888859 0.01201157 -0.10101584 0.00000000 -0.00000009 -0.00766016 0.06905879 0.00000149 0.00000078 0.00000000 Right eigenvectors ============================================= VR 1 -0.99711606 0.00479238 -0.00001840 -0.02621075 -0.02649964 0.04422646 0.00001817 -0.01416649 0.00236676 -0.00222596 -0.00196304 0.00166070 -0.01913027 0.00000010 -0.00000042 0.01578045 -0.04644259 0.00000074 0.00000036 0.00000117 VR 2 -0.00952156 0.00263946 -0.46341100 0.03748913 0.67255501 0.18659459 0.52353731 -0.00989963 0.03553428 -0.02520866 0.00761148 0.03390623 -0.00388612 0.00633824 -0.02008100 -0.06925749 -0.03498821 0.02681607 0.01734689 0.09195782 VR 3 -0.00659539 0.00498823 0.53203118 0.67179928 -0.09077837 0.16661242 0.45384900 -0.01689902 0.03542916 -0.02587027 0.00172827 -0.03427416 -0.00687293 0.00665712 0.02302737 -0.06422713 -0.04542630 0.02765359 -0.02842013 0.09391794 VR 4 0.01388410 0.01336658 -0.01208234 -0.09794232 -0.07950101 0.00886359 -0.13658739 -0.00977393 0.55842280 -0.14554714 0.00620637 -0.00799830 -0.03543769 0.02066631 0.01102039 -0.29721037 -0.24765411 0.01192280 -0.01220465 0.69399054 VR 5 0.04538709 0.03195815 0.00000345 -0.25107240 -0.23674627 0.90136681 0.00000674 -0.07705909 -0.03972757 -0.16084181 0.01609817 0.01212271 -0.08243280 0.00000003 -0.00000051 0.04096787 0.17680290 -0.00000078 -0.00000001 0.00000033 VR 6 -0.01194903 0.00515786 -0.00247093 -0.01475291 -0.01359105 -0.10693533 -0.03436379 -0.18460193 -0.28247423 -0.27338531 0.02546943 0.01801105 -0.15379738 -0.04377339 -0.00276670 -0.50220468 0.15602772 0.70446977 0.00708173 -0.01330432 VR 7 -0.00952156 0.00263946 0.46340805 0.03748891 0.67255438 0.18659459 -0.52358844 -0.00989963 0.03553426 -0.02520867 0.00761148 0.03390623 -0.00388615 -0.00633819 0.02008097 -0.06925744 -0.03498666 -0.02681580 -0.01734683 -0.09195873 VR 8 0.02267168 0.06074930 0.00000060 0.02481619 0.01883566 -0.06760426 -0.00000097 -0.26380995 -0.05258776 -0.44793256 -0.66534509 0.21531819 -0.18217115 0.00000039 -0.00000098 0.34021242 -0.26298028 0.00000114 0.00000015 -0.00000983 VR 9 -0.02472319 -0.00939466 0.03711612 0.06319052 0.04887517 -0.11098339 0.00303960 -0.17186429 0.31921645 -0.08271563 0.01654702 0.02728177 -0.10819204 -0.00587475 -0.08234231 0.15379217 0.55132570 -0.00874994 0.70079117 0.01483543 VR 10 -0.00006847 0.11617020 0.01886981 0.01085633 -0.03483672 0.01049350 0.00295479 -0.28370710 0.00986153 0.08679172 0.12583600 0.51243254 0.35323076 -0.48639908 -0.50761298 -0.03808220 -0.02353152 -0.03206938 -0.06761188 0.02370950 VR 11 -0.00659539 0.00498823 -0.53203418 0.67179920 -0.09077887 0.16661242 -0.45385762 -0.01689902 0.03542874 -0.02587031 0.00172827 -0.03427416 -0.00687290 -0.00665712 -0.02302744 -0.06422643 -0.04542572 -0.02765323 0.02842020 -0.09391923 VR 12 -0.02472318 -0.00939468 -0.03711873 0.06319028 0.04887503 -0.11098332 -0.00304262 -0.17186426 0.31922058 -0.08271481 0.01654697 0.02728179 -0.10819206 0.00587483 0.08234099 0.15378297 0.55134132 0.00874491 -0.70079166 -0.01483024 VR 13 0.02128004 0.07420490 0.00000061 0.00812575 0.02684594 -0.07179693 -0.00000145 -0.31338079 -0.05491685 -0.36900160 0.68935081 -0.16268099 -0.16090063 0.00000013 -0.00000094 0.35799979 -0.28791979 0.00000141 0.00000003 -0.00000588 VR 14 -0.00036514 0.15398228 -0.01752021 -0.03034443 0.01619444 0.01335616 0.00656641 -0.37956389 0.00744680 0.08723211 -0.15374954 -0.44207905 0.32876155 -0.51083576 0.48423763 -0.03628348 0.00017047 -0.03146777 0.05488438 0.01145253 VR 15 -0.01194905 0.00515788 0.00246988 -0.01475264 -0.01359079 -0.10693536 0.03436694 -0.18460196 -0.28247806 -0.27338638 0.02546950 0.01801103 -0.15379753 0.04377360 0.00276489 -0.50219898 0.15605759 -0.70447150 -0.00708174 0.01332255 VR 16 0.02375118 0.08627454 0.00000082 -0.01808561 -0.01409338 0.03606146 -0.00000070 -0.40713110 0.01502897 0.63040602 -0.02777166 0.06288340 -0.61865482 -0.00000001 -0.00000400 -0.04844801 -0.15083865 0.00000080 -0.00000008 0.00000367 VR 17 0.01388410 0.01336658 0.01208409 -0.09794228 -0.07950083 0.00886360 0.13659397 -0.00977393 0.55842321 -0.14554715 0.00620637 -0.00799830 -0.03543767 -0.02066627 -0.01102080 -0.29720982 -0.24765376 -0.01192079 0.01220506 -0.69400431 VR 18 -0.00006847 0.11617020 -0.01886972 0.01085633 -0.03483672 0.01049350 -0.00295253 -0.28370711 0.00986140 0.08679161 0.12583600 0.51243263 0.35322986 0.48640005 0.50761746 -0.03808162 -0.02353446 0.03206961 0.06761190 -0.02370917 VR 19 -0.00036514 0.15398228 0.01752029 -0.03034445 0.01619442 0.01335616 -0.00656696 -0.37956391 0.00744714 0.08723236 -0.15374955 -0.44207896 0.32876245 0.51083590 -0.48423339 -0.03628434 0.00017051 0.03146774 -0.05488434 -0.01145257 VR 20 -0.00254033 0.95249814 -0.00000020 0.01197443 0.00970733 -0.03409952 -0.00000026 0.28809147 -0.00295854 -0.03849974 0.00927265 0.01062520 -0.10937477 -0.00000018 -0.00000071 -0.00761184 0.06921921 -0.00000033 -0.00000003 0.00000087 Target root: 1 Iter. 2 -5191.9069895224970 -1550.2120692733370 -3.5974346573630 ZERO: 2.4 2.7 Residues and T update / sec 779.3 668.7 HEFF: 1.4 1.5 Heff ============================================= 0 1-5192.09268479 -0.00077899 0.00038626 0.01073866 0.02473451 -0.00808601 -0.00077957 0.02036463 -0.01833157 0.00000000 0.00038626 -0.01833157 0.01862611 0.00000000 -0.00808601 0.02241567 0.01073869 0.00000000 0.00000000 0.00000000 0 2 -0.00110852-5191.34869524 0.02773702 0.03260093 0.01662206 0.01750608 0.01871515 0.01026152 0.00000000 0.01760736 -0.01866151 -0.01278964 0.00000000 -0.01618304 0.00357508 0.00144315 0.00000000 0.01049974 0.00000000 0.00000000 0 3 0.00062618 0.02786201-5191.36890586 0.03588629 0.01693454 0.01713087 -0.01864800 0.00000000 -0.01723894 -0.01770953 0.01701458 0.00000000 0.01372835 0.01780285 0.00270745 0.00250782 0.00000000 0.00000000 0.01067503 0.00000000 0 4 0.00931245 0.03175238 0.03505277-5191.01296898 -0.00792340 0.02017724 0.00000000 0.01794423 -0.01624354 -0.00615920 0.00000000 -0.01479593 0.01801580 0.00068127 0.02035484 -0.00726276 0.00000000 0.00000000 0.00000000 0.01040692 0 5 0.02581880 0.01674671 0.01696949 -0.00789575-5191.17931773 0.03759156 0.01674766 0.04235076 0.04471115 0.00243989 0.01696949 0.04471115 0.04331952 0.00145241 0.03759156 0.00000000 -0.00789582 0.00243989 0.00145241 0.02074669 0 6 -0.00852321 0.01662541 0.01618649 0.02040880 0.03607650-5190.87041211 0.00281969 0.04537561 0.03915933 0.01674641 0.00191058 0.04003420 0.04545555 0.01722065 0.00000000 0.03633687 0.02076568 0.00151243 0.00254783 -0.00705562 0 6 -0.00852321 0.01662541 0.01618649 0.02040880 0.03607650-5190.87041211 0.00281969 0.04537561 0.03915933 0.01674641 0.00191058 0.04003420 0.04545555 0.01722065 0.00000000 0.03633687 0.02076568 0.00151243 0.00254783 -0.00705562 0 7 -0.00110852 0.01871390 -0.01866151 0.00000000 0.01662206 0.00357508-5191.34869949 0.01026152 -0.01278964 0.01049974 0.02773702 0.00000000 0.00000000 0.00000000 0.01750608 0.00144315 0.03260145 0.01760736 -0.01618304 0.00000000 0 8 0.02149849 0.00865401 0.00000000 0.01834594 0.04026294 0.04442347 0.00865171-5190.73358910 0.02609183 0.04485122 0.00000000 0.02609183 0.00000000 0.00000000 0.04442347 0.04276552 0.01834583 0.04485122 0.00000000 0.01523827 0 9 -0.01783566 0.00000000 -0.01750823 -0.01635612 0.04399991 0.03984004 -0.01286806 0.02743138-5190.89424221 0.02504303 0.00000000 0.00000000 0.02743975 0.00000000 0.04069961 0.04359963 -0.01479065 0.00000000 0.01972182 -0.01746254 0 10 0.00000000 0.01771576 -0.01772382 -0.00726864 0.00131975 0.01622284 0.00943399 0.04431521 0.02462612-5190.53783772 0.00000000 0.00000000 0.00000000 0.02598775 0.00106349 0.01642400 0.00000000 0.01403414 -0.01805137 0.03076747 0 11 0.00062618 -0.01864682 0.01701458 0.00000000 0.01693454 0.00270745 0.02786352 0.00000000 0.00000000 0.00000000-5191.36890586 -0.01723894 0.01372835 0.01067503 0.01713087 0.00250782 0.03588597 -0.01770953 0.01780285 0.00000000 0 12 -0.01783566 -0.01287039 0.00000000 -0.01479086 0.04399991 0.04069961 0.00000000 0.02743138 0.00000000 0.00000000 -0.01750823-5190.89424221 0.02743975 0.01972182 0.03984004 0.04359963 -0.01635597 0.02504303 0.00000000 -0.01746254 0 13 0.02001606 0.00000000 0.01243826 0.01848256 0.04120426 0.04466435 0.00000000 0.00000000 0.02616507 0.00000000 0.01243826 0.02616507-5190.74022872 0.05161879 0.04466435 0.04176334 0.01848257 0.00000000 0.05161879 0.01672518 0 14 0.00000000 -0.01639237 0.01782671 -0.00048881 0.00036633 0.01660836 0.00000000 0.00000000 0.00000000 0.02606050 0.00962456 0.01939445 0.05102575-5190.53128595 0.00194993 0.01608089 0.00000000 -0.01808217 0.01549576 0.03966379 0 15 -0.00852321 0.00281808 0.00191058 0.02076575 0.03607650 0.00000000 0.01662576 0.04537561 0.04003420 0.00151243 0.01618649 0.03915933 0.04545555 0.00254783-5190.87041211 0.03633687 0.02040881 0.01674641 0.01722065 -0.00705562 0 16 0.02288546 0.00120530 0.00212734 -0.00801316 0.00000000 0.03553707 0.00120545 0.04247387 0.04258268 0.01646776 0.00212734 0.04258268 0.04150432 0.01612525 0.03553707-5190.61335036 -0.00801315 0.01646776 0.01612525 0.02023485 0 16 0.02288546 0.00120530 0.00212734 -0.00801316 0.00000000 0.03553707 0.00120545 0.04247387 0.04258268 0.01646776 0.00212734 0.04258268 0.04150432 0.01612525 0.03553707-5190.61335036 -0.00801315 0.01646776 0.01612525 0.02023485 0 17 0.00931245 0.00000000 0.00000000 0.00000000 -0.00792340 0.02035484 0.03175329 0.01794423 -0.01479593 0.00000000 0.03505277 -0.01624354 0.01801580 0.00000000 0.02017724 -0.00726276-5191.01295561 -0.00615920 0.00068127 0.01040692 0 17 0.00931245 0.00000000 0.00000000 0.00000000 -0.00792340 0.02035484 0.03175329 0.01794423 -0.01479593 0.00000000 0.03505277 -0.01624354 0.01801580 0.00000000 0.02017724 -0.00726276-5191.01295561 -0.00615920 0.00068127 0.01040692 0 18 0.00000000 0.00943399 0.00000000 0.00000000 0.00131975 0.00106349 0.01771581 0.04431521 0.00000000 0.01403414 -0.01772382 0.02462612 0.00000000 -0.01805137 0.01622284 0.01642400 -0.00726836-5190.53783772 0.02598775 0.03076747 0 18 0.00000000 0.00943399 0.00000000 0.00000000 0.00131975 0.00106349 0.01771581 0.04431521 0.00000000 0.01403414 -0.01772382 0.02462612 0.00000000 -0.01805137 0.01622284 0.01642400 -0.00726836-5190.53783772 0.02598775 0.03076747 0 19 0.00000000 0.00000000 0.00962456 0.00000000 0.00036633 0.00194993 -0.01639246 0.00000000 0.01939445 -0.01808217 0.01782671 0.00000000 0.05102575 0.01549576 0.01660836 0.01608089 -0.00048830 0.02606050-5190.53128595 0.03966379 0 20 0.00000000 0.00000000 0.00000000 0.00957719 0.02057584 -0.00872844 0.00000000 0.01546725 -0.01840721 0.03065309 0.00000000 -0.01840721 0.01675230 0.03940119 -0.00872844 0.02005769 0.00957705 0.03065309 0.03940119-5190.27650222 Eigenvalues (real and imaginary) ============================================= -5192.095280779682 0.00000000 -5190.248785277709 0.00000000 -5191.425698327675 0.00000000 -5191.362137207126 0.00000000 -5191.339437142420 0.00000000 -5191.193234285897 0.00000000 -5191.337167669154 0.00000000 -5190.463880996352 0.00000000 -5191.044027628751 0.00000000 -5190.722255735966 0.00000000 -5190.757249932608 0.00000000 -5190.594775641594 0.00000000 -5190.505295860192 0.00000000 -5190.503797941307 0.00000000 -5190.589304515232 0.00000000 -5190.934361954729 0.00000000 -5191.006119089851 0.00000000 -5190.874034989416 0.00000000 -5190.896891464731 0.00000000 -5190.870623495169 0.00000000 Left eigenvectors ============================================= 1 -0.99883150 -0.00333644 -0.00000029 0.00644469 0.01104390 -0.03052779 -0.00000591 -0.00864855 -0.00263334 0.00330150 -0.00099181 0.01150857 -0.00054367 0.00000000 -0.00000001 -0.00303386 -0.00000003 -0.03282958 -0.00000004 -0.00000011 2 -0.00229138 -0.00251131 -0.44295303 0.07546216 -0.68866868 -0.12015420 0.54641104 -0.00958508 -0.03449431 0.01963221 0.00246647 0.00071751 -0.02710423 -0.00488126 -0.01548269 -0.05743578 -0.07071589 -0.01100770 0.01496334 0.02218542 3 -0.00101512 -0.00435584 0.54998762 -0.69239888 -0.04682819 -0.10847936 0.43615589 -0.01127887 -0.03412298 0.01935088 0.00498462 0.00342438 0.02809730 -0.00506855 0.01738139 -0.05699699 -0.07168121 -0.01876322 -0.02032303 0.02384647 4 0.00969753 -0.01397660 -0.01248992 0.06196723 0.07310335 -0.01713281 -0.10314791 -0.00602187 -0.59354512 0.10397030 0.00689693 0.01268258 0.00663511 -0.00815606 0.00872737 -0.34263284 -0.69951255 -0.11130780 -0.00809208 0.01112350 5 0.02829269 -0.02893137 -0.00000308 0.13058342 0.17378091 -0.94818234 -0.00009284 -0.06113607 0.03094475 0.14454244 0.02054862 0.05523649 -0.00594755 0.00000002 -0.00000004 0.06492710 0.00000024 0.11694021 0.00000008 0.00000049 6 -0.00810398 -0.01415942 -0.00319809 0.01425013 0.01927899 0.08704636 -0.03020023 -0.17181425 0.25055300 0.25288117 0.03560956 0.13224318 -0.00766038 0.04017314 -0.00183006 -0.45383927 0.01510974 0.32899275 0.03435350 0.70432277 7 -0.00229212 -0.00251123 0.44299701 0.07547231 -0.68921059 -0.12015596 -0.54567714 -0.00958533 -0.03447239 0.01963183 0.00246921 0.00071790 -0.02710371 0.00488149 0.01548232 -0.05744216 0.07071955 -0.01100351 -0.01495874 -0.02218369 8 0.01458269 -0.06822835 -0.00000023 -0.01214127 0.00327865 0.06980613 -0.00000164 -0.25817600 0.04664191 0.53975314 -0.63963270 0.15621691 -0.20808695 0.00000057 -0.00000012 0.18088085 -0.00000324 -0.35750076 -0.00000155 -0.00000115 9 -0.01673185 0.00175366 0.02732411 -0.03520566 -0.03811958 0.09853198 0.00093334 -0.15954127 -0.28260441 0.10776777 0.02414674 0.11020932 -0.01476694 0.00533204 -0.07359767 0.36311173 -0.00940923 0.46930343 0.70167012 -0.03443489 10 -0.00017229 -0.12762137 0.01457357 -0.01586645 0.02351771 -0.00553132 0.00419650 -0.32170969 -0.00558843 -0.11321135 0.12473413 -0.33806442 -0.48764834 0.48693096 -0.50897254 -0.02441173 -0.01114435 -0.00681313 -0.05992355 -0.02576384 11 -0.00101507 -0.00435584 -0.54998955 -0.69238732 -0.04728174 -0.10847955 -0.43611821 -0.01127891 -0.03409894 0.01935107 0.00498488 0.00342444 0.02809732 0.00506837 -0.01738144 -0.05700225 0.07168347 -0.01876403 0.02032351 -0.02384660 12 -0.01673184 0.00175367 -0.02732268 -0.03520553 -0.03812125 0.09853204 -0.00089336 -0.15954127 -0.28260203 0.10776773 0.02414690 0.11020918 -0.01476689 -0.00533191 0.07359763 0.36310995 0.00953057 0.46930707 -0.70167122 0.03443787 13 0.01336162 -0.08123055 0.00000032 0.01435351 -0.01300692 0.07441224 0.00000729 -0.27692458 0.04742465 0.40364890 0.70890102 0.13719440 0.19076757 -0.00000058 -0.00000013 0.18591063 -0.00000329 -0.39051685 -0.00000150 -0.00000121 14 -0.00029192 -0.16601204 -0.01267025 0.02434513 -0.01106832 -0.00798819 0.00769072 -0.35318120 -0.00195937 -0.09592817 -0.15984870 -0.30662702 0.46818778 0.51101854 0.48467402 -0.01546751 -0.00016405 0.01281452 0.04674456 -0.02994496 15 -0.00810397 -0.01415941 0.00319705 0.01424950 0.01930945 0.08704645 0.03018045 -0.17181425 0.25054919 0.25288116 0.03560994 0.13224320 -0.00766017 -0.04017315 0.00182984 -0.45383660 -0.01522083 0.32897497 -0.03434975 -0.70432068 16 0.01582251 -0.09748442 -0.00000013 0.00776898 0.00698964 -0.03409688 -0.00000375 -0.43389232 -0.01324901 -0.55288506 -0.04169329 0.68405051 -0.04065954 0.00000015 -0.00000024 -0.05496688 0.00000009 -0.13561807 0.00000018 -0.00000047 17 0.00969747 -0.01397680 0.01248527 0.06196200 0.07320538 -0.01713149 0.10306678 -0.00602265 -0.59333528 0.10397463 0.00689782 0.01268245 0.00663548 0.00815545 -0.00872793 -0.34269470 0.69965397 -0.11131650 0.00809524 -0.01112509 18 -0.00017229 -0.12762136 -0.01457500 -0.01586633 0.02351308 -0.00553129 -0.00422193 -0.32170961 -0.00558526 -0.11321112 0.12473399 -0.33806543 -0.48764598 -0.48692808 0.50897300 -0.02441282 0.01114453 -0.00681305 0.05992351 0.02576364 19 -0.00029193 -0.16601205 0.01267107 0.02434525 -0.01107574 -0.00798824 -0.00767851 -0.35318112 -0.00195936 -0.09592829 -0.15984849 -0.30662603 0.46819014 -0.51102118 -0.48467372 -0.01546764 0.00016413 0.01281577 -0.04674416 0.02994512 20 -0.00122040 -0.94331983 0.00000012 -0.00570591 -0.00633119 0.02623833 0.00000340 0.31250133 0.00604383 0.02906800 0.00939142 0.09713424 -0.03045760 0.00000010 -0.00000004 0.01525909 -0.00000007 0.05865723 0.00000000 0.00000020 Right eigenvectors ============================================= VR 1 -0.99879459 -0.00323376 -0.00000043 0.00710362 0.01061565 -0.02969340 -0.00000499 -0.00810275 -0.00370644 0.00251846 -0.00115905 0.01090635 -0.00053993 0.00000000 0.00000000 -0.00493124 0.00000011 -0.03223076 -0.00000006 0.00000041 VR 2 -0.00270984 -0.00295845 -0.44221440 0.07187024 -0.68821501 -0.11850832 0.54609242 -0.01116767 -0.03425287 0.02133233 0.00091830 0.00101682 -0.02797692 -0.00538379 -0.01463353 -0.05913182 -0.07247614 -0.01046304 0.01514097 0.02247683 VR 3 -0.00066312 -0.00484911 0.55054542 -0.69276902 -0.05029682 -0.10774506 0.43713361 -0.01286897 -0.03393558 0.02040477 0.00650800 0.00386843 0.02890644 -0.00559882 0.01676290 -0.05868826 -0.07335997 -0.01786730 -0.02001138 0.02415500 VR 4 0.00838327 -0.01559288 -0.01239205 0.06119127 0.07206320 -0.01706878 -0.10071125 -0.00729153 -0.59197196 0.09905241 0.00669989 0.01156929 0.00657279 -0.00594740 0.00871515 -0.34031377 -0.69912721 -0.10674731 -0.00730403 0.01140233 VR 5 0.02936556 -0.03098080 -0.00000256 0.13228610 0.17690268 -0.95025539 -0.00008636 -0.06713386 0.03263841 0.15224259 0.02231051 0.05577572 -0.00624352 -0.00000001 0.00000008 0.06483976 -0.00000055 0.12220410 0.00000018 -0.00000150 VR 6 -0.00856294 -0.01860512 -0.00318470 0.01255847 0.01728118 0.08257163 -0.02992696 -0.17524477 0.25012937 0.25648694 0.03686581 0.13390412 -0.00783893 0.04025609 -0.00185382 -0.45273238 0.01471842 0.33356117 0.03442861 0.70430296 VR 7 -0.00270987 -0.00295845 0.44223018 0.07187587 -0.68876869 -0.11850465 -0.54539504 -0.01116762 -0.03422916 0.02133249 0.00091832 0.00101685 -0.02797670 0.00538365 0.01463346 -0.05913695 0.07247903 -0.01046363 -0.01514083 -0.02247657 VR 8 0.01541859 -0.06971042 0.00000171 -0.01127397 0.00014372 0.06690372 -0.00000258 -0.25986783 0.04802691 0.53357177 -0.63692368 0.15501999 -0.20983848 -0.00000055 -0.00000002 0.18313453 -0.00000228 -0.34792708 -0.00000103 0.00000445 VR 9 -0.01642855 -0.00126586 0.02758563 -0.03532321 -0.03800697 0.09740194 0.00115728 -0.16341063 -0.28589400 0.11672676 0.02592542 0.11481598 -0.01528792 0.00534851 -0.07474589 0.36431380 -0.01025907 0.47336726 0.70180379 -0.03433772 VR 10 -0.00017136 -0.12838705 0.01521245 -0.01544270 0.02315195 -0.00682310 0.00330915 -0.32049224 -0.00637203 -0.10978821 0.12310435 -0.33593301 -0.48722513 0.48622466 -0.50821179 -0.02579695 -0.01249528 -0.00776431 -0.05902715 -0.02569451 VR 11 -0.00066310 -0.00484912 -0.55054720 -0.69275773 -0.05079658 -0.10774551 -0.43709796 -0.01286901 -0.03391101 0.02040507 0.00650802 0.00386843 0.02890640 0.00559896 -0.01676290 -0.05869357 0.07336175 -0.01786799 0.02001137 -0.02415467 VR 12 -0.01642855 -0.00126585 -0.02758696 -0.03532259 -0.03801384 0.09740084 -0.00111727 -0.16341057 -0.28589233 0.11672644 0.02592540 0.11481604 -0.01528777 -0.00534858 0.07474625 0.36430714 0.01038103 0.47336888 -0.70180204 0.03432610 VR 13 0.01438761 -0.08336440 0.00000040 0.01193158 -0.01257133 0.07161818 0.00000621 -0.27887407 0.04902716 0.40438475 0.71189052 0.13667276 0.19272682 0.00000044 0.00000013 0.18957039 -0.00000319 -0.38178269 -0.00000086 0.00000535 VR 14 -0.00031435 -0.16740096 -0.01349442 0.02392238 -0.01082587 -0.00915539 0.00712321 -0.35187960 -0.00271914 -0.09370393 -0.15881608 -0.30445873 0.46772736 0.51170368 0.48534444 -0.01742045 -0.00172691 0.01157029 0.04604504 -0.02989063 VR 15 -0.00856294 -0.01860512 0.00318302 0.01255816 0.01731124 0.08257103 0.02991213 -0.17524474 0.25012549 0.25648684 0.03686581 0.13390412 -0.00783906 -0.04025611 0.00185413 -0.45273110 -0.01483167 0.33356608 -0.03442679 -0.70431198 VR 16 0.01605912 -0.09981056 -0.00000008 0.00740158 0.00691915 -0.03250289 -0.00000345 -0.43393231 -0.01505050 -0.55295457 -0.04414385 0.68611209 -0.04075258 -0.00000014 0.00000073 -0.05701844 0.00000055 -0.13670395 -0.00000020 0.00000166 VR 17 0.00838317 -0.01559316 0.01238940 0.06118710 0.07216960 -0.01706749 0.10063698 -0.00729172 -0.59176736 0.09905708 0.00670024 0.01156965 0.00657295 0.00594759 -0.00871540 -0.34037663 0.69927367 -0.10675796 0.00730438 -0.01140103 VR 18 -0.00017136 -0.12838706 -0.01521310 -0.01544259 0.02314753 -0.00682307 -0.00333287 -0.32049224 -0.00636824 -0.10978801 0.12310436 -0.33593254 -0.48722790 -0.48622701 0.50821123 -0.02579764 0.01249519 -0.00776485 0.05902719 0.02569468 VR 19 -0.00031436 -0.16740099 0.01349482 0.02392236 -0.01083269 -0.00915531 -0.00711190 -0.35187966 -0.00271813 -0.09370426 -0.15881610 -0.30445924 0.46772434 -0.51170156 -0.48534512 -0.01742051 0.00172642 0.01157037 -0.04604500 0.02989022 VR 20 -0.00125657 -0.94180648 0.00000001 -0.00560729 -0.00622325 0.02668561 0.00000320 0.30535968 0.00501506 0.03123559 0.00996304 0.09844650 -0.02994222 -0.00000004 0.00000012 0.01335112 0.00000009 0.06169284 0.00000012 -0.00000077 Target root: 1 Iter. 3 -5192.0952807796820 -1550.4003605305210 -0.1882912571846 ZERO: 2.3 2.6 Residues and T update / sec 764.5 657.3 HEFF: 1.1 1.4 Heff ============================================= 0 1-5192.21083358 -0.00095860 0.00011092 0.01066309 0.02301366 -0.00670579 -0.00095854 0.01947764 -0.01705772 0.00000000 0.00011092 -0.01705772 0.01793267 0.00000000 -0.00670579 0.02116466 0.01066323 0.00000000 0.00000000 0.00000000 0 2 -0.00051777-5191.10426061 0.02771149 0.03264559 0.01700234 0.01730390 0.01839951 0.00994256 0.00000000 0.01703021 -0.01807899 -0.01255939 0.00000000 -0.01590890 0.00364315 0.00233993 0.00000000 0.01025784 0.00000000 0.00000000 0 3 0.00125305 0.02775736-5191.12964886 0.03569076 0.01720814 0.01696932 -0.01805591 0.00000000 -0.01687756 -0.01731925 0.01679467 0.00000000 0.01334134 0.01716404 0.00272570 0.00327712 0.00000000 0.00000000 0.01041981 0.00000000 0 3 0.00125305 0.02775736-5191.12964886 0.03569076 0.01720814 0.01696932 -0.01805591 0.00000000 -0.01687756 -0.01731925 0.01679467 0.00000000 0.01334134 0.01716404 0.00272570 0.00327712 0.00000000 0.00000000 0.01041981 0.00000000 0 4 0.00902707 0.03219487 0.03528766-5190.71577804 -0.00760107 0.01983541 0.00000000 0.01767344 -0.01609429 -0.00601341 0.00000000 -0.01466697 0.01780585 0.00055722 0.01999920 -0.00672651 0.00000000 0.00000000 0.00000000 0.01012222 0 5 0.02747825 0.01695240 0.01716143 -0.00744354-5190.90459542 0.03701143 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-0.01733326 0 13 0.02126573 0.00000000 0.01264585 0.01800075 0.04044836 0.04396914 0.00000000 0.00000000 0.02596767 0.00000000 0.01264585 0.02596767-5190.42602847 0.05005198 0.04396914 0.04081402 0.01800063 0.00000000 0.05005198 0.01603020 0 14 0.00000000 -0.01594818 0.01746666 0.00006906 0.00015236 0.01631621 0.00000000 0.00000000 0.00000000 0.02528852 0.00972582 0.01862361 0.04980030-5190.21358880 0.00177710 0.01560638 0.00000000 -0.01787452 0.01506806 0.03807669 0 15 -0.00879693 0.00345168 0.00258516 0.02031762 0.03592521 0.00000000 0.01657377 0.04401920 0.03901428 0.00104156 0.01620463 0.03839250 0.04425862 0.00212383-5190.56179972 0.03431077 0.01984560 0.01598111 0.01643800 -0.00721104 0 16 0.02432228 0.00210026 0.00291717 -0.00718931 0.00000000 0.03390665 0.00210011 0.04131705 0.04069399 0.01576861 0.00291717 0.04069399 0.04073031 0.01554618 0.03390665-5190.29866175 -0.00718900 0.01576861 0.01554618 0.01915522 0 17 0.00902707 0.00000000 0.00000000 0.00000000 -0.00760107 0.01999920 0.03219426 0.01767344 -0.01466697 0.00000000 0.03528766 -0.01609429 0.01780585 0.00000000 0.01983541 -0.00672651-5190.71576477 -0.00601341 0.00055722 0.01012222 0 17 0.00902707 0.00000000 0.00000000 0.00000000 -0.00760107 0.01999920 0.03219426 0.01767344 -0.01466697 0.00000000 0.03528766 -0.01609429 0.01780585 0.00000000 0.01983541 -0.00672651-5190.71576477 -0.00601341 0.00055722 0.01012222 0 18 0.00000000 0.00953501 0.00000000 0.00000000 0.00106345 0.00070486 0.01730483 0.04325097 0.00000000 0.01371194 -0.01728165 0.02361926 0.00000000 -0.01789333 0.01586944 0.01586902 -0.00646210-5190.22022376 0.02529252 0.02967735 0 19 0.00000000 0.00000000 0.00972582 0.00000000 0.00015236 0.00177710 -0.01594825 0.00000000 0.01862361 -0.01787452 0.01746666 0.00000000 0.04980030 0.01506806 0.01631621 0.01560638 0.00006919 0.02528852-5190.21358880 0.03807669 0 20 0.00000000 0.00000000 0.00000000 0.00966928 0.02022873 -0.00802090 0.00000000 0.01473267 -0.01778435 0.02972195 0.00000000 -0.01778435 0.01598728 0.03811390 -0.00802090 0.01931593 0.00966930 0.02972195 0.03811390-5189.96414728 Eigenvalues (real and imaginary) ============================================= -5192.212669948961 0.00000000 -5189.938061029831 0.00000000 -5191.121959837597 0.00000000 -5191.183332836628 0.00000000 -5190.918013351979 0.00000000 -5191.093777108868 0.00000000 -5191.093947094214 0.00000000 -5190.742923624333 0.00000000 -5190.152915796409 0.00000000 -5190.408552487956 0.00000000 -5190.441494418495 0.00000000 -5190.279783808669 0.00000000 -5190.189057489803 0.00000000 -5190.270909091284 0.00000000 -5190.186753287519 0.00000000 -5190.627814026234 0.00000000 -5190.709847041449 0.00000000 -5190.564212441639 0.00000000 -5190.562158366925 0.00000000 -5190.589411261334 0.00000000 Left eigenvectors ============================================= 1 -0.99946557 -0.00276596 -0.00274061 -0.00000005 0.02268397 -0.00609630 -0.00004804 -0.00218771 0.00734694 0.00288964 0.00060559 -0.01005940 -0.00056446 -0.00000001 0.00000000 -0.00296611 0.00000012 0.02467231 -0.00000032 0.00000001 2 -0.00145933 -0.00244599 -0.09804942 -0.42682409 0.09977967 0.69413799 -0.55426713 -0.03357906 0.00925578 0.01700248 -0.00156533 -0.00202282 -0.02486375 -0.01361487 0.00453886 -0.04965346 -0.06164763 0.00664556 0.01841066 -0.01278106 3 -0.00061967 -0.00410020 0.69317301 0.56281380 0.08962464 0.08198200 -0.42149997 -0.03300710 0.01141649 0.01652784 -0.00550760 -0.00416581 0.02518401 0.01521657 0.00459240 -0.04933745 -0.06206593 0.01302806 0.01945446 0.01741664 4 0.00696735 -0.01403552 -0.05120233 -0.01290648 0.01774223 -0.06664554 0.08760875 -0.61278700 0.00629870 0.09421341 -0.00854540 -0.01201178 0.00595695 0.00792894 0.00650151 -0.31837916 -0.70135567 0.08912317 0.00757522 0.00689890 5 0.01811776 -0.02694803 -0.10418287 -0.00000092 0.96051376 -0.15205373 -0.00119857 0.02970194 0.05458297 0.13421687 -0.02132967 -0.05267629 -0.00615732 -0.00000002 0.00000000 0.05955917 -0.00000178 -0.10935887 0.00000152 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-0.09133473 0.15619111 0.29458665 0.46311008 0.48439289 -0.51248717 -0.01413648 -0.00012085 -0.01135407 -0.02788008 -0.04277727 15 -0.00485226 -0.01352015 -0.01296812 0.00355605 -0.07920248 -0.01875780 -0.02614499 0.22780660 0.16161336 0.25074581 -0.04076560 -0.13239798 -0.00913722 0.00213320 0.03915295 -0.45378558 -0.01195781 -0.35552303 -0.70507067 0.02622557 16 0.01133517 -0.09402908 -0.00704894 -0.00000005 0.02800619 -0.00732168 -0.00005772 -0.01359723 0.41979909 -0.53914488 0.05149722 -0.70636414 -0.04417751 -0.00000014 0.00000000 -0.05295104 0.00000108 0.12669051 -0.00000180 -0.00000005 17 0.00696738 -0.01403581 -0.05120010 0.01290544 0.01774074 -0.06527908 -0.08864681 -0.61254411 0.00629909 0.09421665 -0.00854591 -0.01201259 0.00595728 -0.00792944 -0.00650158 -0.31842960 0.70154272 0.08912942 -0.00757965 -0.00690054 18 -0.00011916 -0.12586132 0.01516945 -0.01319442 0.00486896 -0.02019370 0.00340285 -0.00599097 0.32778597 -0.11329137 -0.11807655 0.32273553 -0.49504172 0.51014896 0.48550666 -0.02278307 0.01019112 0.00615376 0.02579896 -0.05432049 19 -0.00018474 -0.16377638 -0.02192449 0.01115471 0.00702827 0.00929800 0.00738317 -0.00216666 0.37315377 -0.09133476 0.15619113 0.29458708 0.46311062 -0.48439268 0.51248725 -0.01413651 0.00012120 -0.01135380 0.02788029 0.04277720 20 -0.00065240 -0.94545476 0.00420567 0.00000003 -0.02407676 0.00507941 0.00004003 0.00689293 -0.30529520 0.02756546 -0.00931820 -0.08796086 -0.02488561 -0.00000001 0.00000000 0.01670317 -0.00000054 -0.05677100 0.00000077 0.00000000 Right eigenvectors ============================================= VR 1 -0.99932422 -0.00241085 -0.00378153 -0.00000004 0.01912493 -0.00635048 -0.00004911 -0.00332376 0.00621604 0.00250140 0.00066267 -0.00860054 -0.00049072 -0.00000001 0.00000000 -0.00505707 0.00000035 0.02200099 -0.00000012 0.00000000 VR 2 -0.00110747 -0.00264629 -0.09633394 -0.42666644 0.10028748 0.69417238 -0.55438997 -0.03323173 0.01000281 0.01775216 -0.00085098 -0.00229959 -0.02530301 -0.01304466 0.00501689 -0.05082598 -0.06249689 0.00676526 0.01928534 -0.01329877 VR 3 0.00037646 -0.00430558 0.69350401 0.56293416 0.09018368 0.08380551 -0.42177092 -0.03266757 0.01213705 0.01689470 -0.00621393 -0.00457419 0.02550187 0.01474427 0.00512550 -0.05041021 -0.06281594 0.01309362 0.02046477 0.01778454 VR 4 0.00585161 -0.01484372 -0.05095747 -0.01284658 0.01807890 -0.06620529 0.08653382 -0.61198185 0.00681284 0.09177961 -0.00829326 -0.01181401 0.00591743 0.00794866 0.00565258 -0.31689838 -0.70123208 0.08729399 0.00915570 0.00677988 VR 5 0.02147372 -0.02762528 -0.10400039 -0.00000107 0.96118937 -0.15171491 -0.00117379 0.02999291 0.05911990 0.13889607 -0.02234295 -0.05229894 -0.00641591 -0.00000002 0.00000000 0.05934664 -0.00000142 -0.11097995 0.00000062 0.00000004 VR 6 -0.00628281 -0.01537337 -0.01227249 -0.00337013 -0.07679252 -0.01817997 0.02481472 0.22790813 0.16299414 0.25163115 -0.04105610 -0.13287714 -0.00934023 -0.00213891 -0.03853914 -0.45289602 0.01012666 -0.35705494 0.70494336 -0.02537022 VR 7 -0.00110747 -0.00264629 -0.09634170 0.42668330 0.10028556 0.68533785 0.56506710 -0.03320810 0.01000278 0.01775229 -0.00085100 -0.00229961 -0.02530291 0.01304459 -0.00501685 -0.05082936 0.06250255 0.00676523 -0.01928533 0.01329857 VR 8 0.01242339 -0.06606116 0.00906065 -0.00000021 -0.06202687 -0.00321110 -0.00002520 0.04941620 0.24985156 0.56033068 0.62815964 -0.16413791 -0.20656405 -0.00000007 0.00000010 0.15786081 -0.00000576 0.34936147 -0.00000169 0.00000024 VR 9 -0.01184566 0.00132967 0.02746591 0.02348169 -0.09279517 0.03191090 0.00007551 -0.26152102 0.15118862 0.11633336 -0.02711439 -0.11247710 -0.01604251 -0.06814906 -0.00481640 0.39921438 -0.00840591 -0.46285558 -0.02634812 -0.70288551 VR 10 -0.00014174 -0.12579042 0.01491676 0.01365758 0.00612683 -0.02004943 -0.00302484 -0.00621335 0.32741728 -0.11148391 -0.11766769 0.32212009 -0.49508424 -0.51024494 -0.48563320 -0.02340649 -0.01062888 0.00630860 -0.02613888 0.05425402 VR 11 0.00037646 -0.00430559 0.69349433 -0.56293446 0.09018315 0.07715784 0.42302651 -0.03264439 0.01213706 0.01689494 -0.00621395 -0.00457420 0.02550189 -0.01474430 -0.00512553 -0.05041396 0.06282235 0.01309368 -0.02046495 -0.01778465 VR 12 -0.01184566 0.00132968 0.02746581 -0.02348108 -0.09279517 0.03190857 0.00041906 -0.26151919 0.15118862 0.11633330 -0.02711438 -0.11247714 -0.01604253 0.06814898 0.00481642 0.39921171 0.00852826 -0.46285565 0.02635314 0.70288586 VR 13 0.01166173 -0.07885960 -0.01347875 0.00000006 -0.06538737 0.00869070 0.00006693 0.05047100 0.27378416 0.40300925 -0.72182109 -0.14539223 0.18169711 -0.00000007 -0.00000010 0.16328120 -0.00000611 0.38230417 -0.00000188 0.00000027 VR 14 -0.00022401 -0.16376602 -0.02183299 -0.01179925 0.00813911 0.00921536 -0.00675364 -0.00245241 0.37237369 -0.08972728 0.15550455 0.29363022 0.46269214 0.48430414 -0.51241439 -0.01485089 -0.00064187 -0.01097169 -0.02837529 -0.04272551 VR 15 -0.00628281 -0.01537337 -0.01227202 0.00336986 -0.07679248 -0.01778662 -0.02509346 0.22790594 0.16299415 0.25163135 -0.04105612 -0.13287716 -0.00934024 0.00213876 0.03853914 -0.45289335 -0.01023649 -0.35707312 -0.70493986 0.02536948 VR 16 0.01296751 -0.09407379 -0.00653784 0.00000001 0.02723262 -0.00691980 -0.00005340 -0.01463680 0.41911383 -0.53923728 0.05182014 -0.70735502 -0.04405123 -0.00000029 0.00000003 -0.05462873 0.00000080 0.12709329 -0.00000072 -0.00000004 VR 17 0.00585156 -0.01484397 -0.05095449 0.01284567 0.01807841 -0.06482926 -0.08754431 -0.61174082 0.00681299 0.09178357 -0.00829367 -0.01181436 0.00591761 -0.00794893 -0.00565272 -0.31694850 0.70142079 0.08730160 -0.00915734 -0.00678090 VR 18 -0.00014174 -0.12579041 0.01491665 -0.01365803 0.00612684 -0.02009432 0.00271446 -0.00620997 0.32741726 -0.11148370 -0.11766771 0.32211980 -0.49508432 0.51024524 0.48563374 -0.02340739 0.01063018 0.00630953 0.02613876 -0.05425407 VR 19 -0.00022401 -0.16376602 -0.02183305 0.01179955 0.00813907 0.00910752 0.00689522 -0.00245206 0.37237369 -0.08972741 0.15550456 0.29363048 0.46269208 -0.48430383 0.51241394 -0.01485097 0.00064214 -0.01097106 0.02837539 0.04272546 VR 20 -0.00074009 -0.94527519 0.00419336 0.00000003 -0.02503204 0.00506302 0.00003916 0.00627124 -0.30374333 0.02874461 -0.00960577 -0.08861735 -0.02470349 -0.00000004 0.00000001 0.01582889 -0.00000053 -0.05813872 0.00000032 0.00000001 Target root: 1 Iter. 4 -5192.2126699489610 -1550.5177496998000 -0.1173891692788 ZERO: 2.5 2.7 Residues and T update / sec 780.0 684.9 HEFF: 1.2 1.4 Heff ============================================= 0 1-5192.23805626 -0.00080823 0.00007518 0.01082393 0.02202440 -0.00639373 -0.00080820 0.01893083 -0.01699906 0.00000000 0.00007518 -0.01699906 0.01736962 0.00000000 -0.00636736 0.02052517 0.01082393 0.00000000 0.00000000 0.00000000 0 2 -0.00035959-5190.80230962 0.02785515 0.03349513 0.01745496 0.01783024 0.01808920 0.01086056 0.00000000 0.01689994 -0.01757165 -0.01253413 0.00000000 -0.01588678 0.00376910 0.00235213 0.00000000 0.01053001 0.00000000 0.00000000 0 3 0.00146587 0.02791161-5190.82835335 0.03649476 0.01775380 0.01747315 -0.01755754 0.00000000 -0.01686377 -0.01734734 0.01649860 0.00000000 0.01416989 0.01701007 0.00278008 0.00336047 0.00000000 0.00000000 0.01064947 0.00000000 0 3 0.00146587 0.02791161-5190.82835335 0.03649476 0.01775380 0.01747315 -0.01755754 0.00000000 -0.01686377 -0.01734734 0.01649860 0.00000000 0.01416989 0.01701007 0.00278008 0.00336047 0.00000000 0.00000000 0.01064947 0.00000000 0 4 0.00898696 0.03297109 0.03599255-5190.42977009 -0.00693312 0.01971097 0.00000000 0.01735839 -0.01648299 -0.00533336 0.00000000 -0.01503482 0.01744202 0.00136059 0.01960823 -0.00638528 0.00000000 0.00000000 0.00000000 0.01039051 0 5 0.02859213 0.01739019 0.01764034 -0.00683778-5190.60395635 0.03789189 0.01739026 0.04256210 0.04442061 0.00261833 0.01764034 0.04442061 0.04347883 0.00159272 0.03789189 0.00000000 -0.00683778 0.00261833 0.00159272 0.01956531 0 6 -0.00953680 0.01726439 0.01687950 0.01976616 0.03717619-5190.28503591 0.00342530 0.04445375 0.04040652 0.01677421 0.00246502 0.04119450 0.04459691 0.01721677 0.00000000 0.03609692 0.01983476 0.00150583 0.00260232 -0.00669635 0 7 -0.00035959 0.01808910 -0.01757165 0.00000000 0.01745496 0.00375024-5190.80231267 0.01086056 -0.01253413 0.01053001 0.02785515 0.00000000 0.00000000 0.00000000 0.01779543 0.00235213 0.03349513 0.01689994 -0.01588678 0.00000000 0 8 0.02317380 0.01002710 0.00000000 0.01749495 0.04144056 0.04421666 0.01002695-5190.15271921 0.02673258 0.04479979 0.00000000 0.02673258 0.00000000 0.00000000 0.04413357 0.04294057 0.01749492 0.04479979 0.00000000 0.01503121 0 9 -0.01852376 0.00000000 -0.01689890 -0.01652735 0.04410930 0.04062815 -0.01250320 0.02709536-5190.30700926 0.02414364 0.00000000 0.00000000 0.02715488 0.00000000 0.04133588 0.04248220 -0.01505420 0.00000000 0.01899967 -0.01708687 0 10 0.00000000 0.01713157 -0.01734481 -0.00583767 0.00197387 0.01663980 0.00994521 0.04458974 0.02407296-5189.97614205 0.00000000 0.00000000 0.00000000 0.02621155 0.00129831 0.01678658 0.00000000 0.01429291 -0.01753362 0.03026920 0 11 0.00146587 -0.01755745 0.01649860 0.00000000 0.01775380 0.00276076 0.02791175 0.00000000 0.00000000 0.00000000-5190.82835335 -0.01686377 0.01416989 0.01064947 0.01753219 0.00336047 0.03649474 -0.01734734 0.01701007 0.00000000 0 12 -0.01852376 -0.01250331 0.00000000 -0.01505423 0.04410930 0.04141747 0.00000000 0.02709536 0.00000000 0.00000000 -0.01689890-5190.30700926 0.02715488 0.01899967 0.04066651 0.04248220 -0.01652733 0.02414364 0.00000000 -0.01708687 0 13 0.02165387 0.00000000 0.01348064 0.01758809 0.04231096 0.04442133 0.00000000 0.00000000 0.02683567 0.00000000 0.01348064 0.02683567-5190.15961477 0.05139372 0.04445598 0.04214585 0.01758808 0.00000000 0.05139372 0.01644066 0 14 0.00000000 -0.01597152 0.01724112 0.00084545 0.00100787 0.01706518 0.00000000 0.00000000 0.00000000 0.02624025 0.01008705 0.01894107 0.05115408-5189.96989607 0.00237872 0.01647764 0.00000000 -0.01753330 0.01570101 0.03893650 0 14 0.00000000 -0.01597152 0.01724112 0.00084545 0.00100787 0.01706518 0.00000000 0.00000000 0.00000000 0.02624025 0.01008705 0.01894107 0.05115408-5189.96989607 0.00237872 0.01647764 0.00000000 -0.01753330 0.01570101 0.03893650 0 15 -0.00953680 0.00342519 0.00246502 0.01983477 0.03717619 0.00000000 0.01726442 0.04445375 0.04119450 0.00150583 0.01687950 0.04040652 0.04459691 0.00260232-5190.28503591 0.03609692 0.01976617 0.01677421 0.01721677 -0.00669635 0 16 0.02479282 0.00211822 0.00304297 -0.00674642 0.00000000 0.03573849 0.00211822 0.04269224 0.04214240 0.01673239 0.00304297 0.04214240 0.04191674 0.01643215 0.03634873-5190.04471428 -0.00674639 0.01673239 0.01643215 0.01931923 0 17 0.00898696 0.00000000 0.00000000 0.00000000 -0.00693312 0.01964868 0.03297124 0.01735839 -0.01503482 0.00000000 0.03599255 -0.01648299 0.01744202 0.00000000 0.01978223 -0.00638528-5190.42976188 -0.00533336 0.00136059 0.01039051 0 18 0.00000000 0.00994521 0.00000000 0.00000000 0.00197387 0.00132660 0.01713158 0.04458974 0.00000000 0.01429291 -0.01734481 0.02407296 0.00000000 -0.01753362 0.01681723 0.01678658 -0.00583764-5189.97614205 0.02621155 0.03026920 0 19 0.00000000 0.00000000 0.01008705 0.00000000 0.00100787 0.00238801 -0.01597154 0.00000000 0.01894107 -0.01753330 0.01724112 0.00000000 0.05115408 0.01570101 0.01722867 0.01647764 0.00084549 0.02624025-5189.96989607 0.03893650 0 20 0.00000000 0.00000000 0.00000000 0.01001698 0.01986041 -0.00736206 0.00000000 0.01507252 -0.01749551 0.03029514 0.00000000 -0.01749551 0.01640119 0.03891370 -0.00721743 0.01936093 0.01001698 0.03029514 0.03891370-5189.74747876 Eigenvalues (real and imaginary) ============================================= -5192.239593738025 0.00000000 -5189.715809335145 0.00000000 -5190.881224657182 0.00000000 -5190.821640714150 0.00000000 -5190.618903413577 0.00000000 -5190.792738400811 0.00000000 -5190.792916926676 0.00000000 -5189.897130469348 0.00000000 -5190.459984288269 0.00000000 -5189.942631944328 0.00000000 -5189.942739285903 0.00000000 -5190.028273573403 0.00000000 -5190.027656663739 0.00000000 -5190.146249143575 0.00000000 -5190.178274214989 0.00000000 -5190.423316269069 0.00000000 -5190.350764093208 0.00000000 -5190.309837202614 0.00000000 -5190.288478479172 0.00000000 -5190.285404350397 0.00000000 Left eigenvectors ============================================= 1 0.99964946 0.00301504 0.00000086 -0.00213603 -0.01892248 0.00485902 0.00001903 -0.00672445 0.00144983 0.00032906 -0.00000930 -0.00797806 -0.00004627 0.00154941 0.00077333 0.00000189 0.00141366 0.00002627 -0.02194985 0.00003372 2 0.00095029 0.00343653 0.42372620 -0.10172715 -0.10246491 -0.69067034 0.55896380 -0.01138977 0.03272038 0.02648720 0.00477745 -0.00160665 0.01434161 0.01897333 -0.00175719 -0.06570883 0.05417830 -0.01357722 -0.01111185 -0.02054100 3 0.00041296 0.00542918 -0.56505620 0.69212092 -0.09184565 -0.08309267 0.41794704 -0.01189775 0.03179547 -0.02748125 0.00545423 -0.00408860 -0.01622723 0.01810376 -0.00521050 -0.06563266 0.05301809 0.01792986 -0.01767140 -0.02202248 4 -0.00584954 0.01668554 0.01396209 -0.05349181 -0.01513347 0.07049830 -0.09352177 -0.00773259 0.59654356 -0.00658942 0.00578947 -0.01295718 -0.00903549 0.09703433 -0.00674783 -0.70112517 0.33915957 0.00720578 -0.11085411 -0.01114925 5 -0.01378306 0.03336032 0.00000779 -0.10632908 -0.95701694 0.15668588 0.00060550 -0.06824943 -0.02594532 0.00528391 -0.00006202 -0.05533795 -0.00033155 0.14522289 -0.02277573 -0.00002396 -0.05822199 -0.00021968 0.11053668 -0.00015620 6 0.00381130 0.02553989 0.00397250 -0.01374073 0.08413506 0.02053473 -0.02795675 -0.18683659 -0.24707108 0.00516129 -0.04343056 -0.13183679 0.00138357 0.25014175 -0.03919208 0.01506121 0.45640293 -0.03329520 0.31182061 -0.70478694 7 0.00095037 0.00344216 -0.42373019 -0.10168374 -0.10245560 -0.68607198 -0.56420772 -0.01139952 0.03270288 0.02650323 -0.00526027 -0.00160044 -0.01436251 0.01890519 -0.00176635 0.06560861 0.05413990 0.01367385 -0.01034270 0.02056681 8 -0.00891614 0.08422500 0.00000395 0.01055924 0.06994788 0.00574499 0.00002399 -0.27456425 -0.04706951 0.22092414 -0.00215690 -0.15000894 -0.00088350 0.53052984 0.63073085 0.00014363 -0.17837179 0.00021992 -0.36185486 0.00058495 9 0.00931030 0.00639297 -0.02483247 0.02940513 0.09714526 -0.03497481 -0.00030693 -0.17296695 0.27988443 0.01253545 -0.00585290 -0.11047412 0.07766906 0.11130560 -0.02788979 -0.00878067 -0.36690405 -0.70235409 0.46835042 0.03408286 10 0.00010313 0.14624876 -0.01391530 0.01633514 -0.00538486 0.02137771 0.00413331 -0.30194772 0.00552604 0.47948043 -0.49185003 0.35428648 0.50983990 -0.11712185 -0.13348092 -0.01044467 0.02415847 0.06273768 -0.00462414 0.02782070 11 0.00041307 0.00543489 0.56507377 0.69214365 -0.09183790 -0.07968645 -0.41859113 -0.01190745 0.03177820 -0.02746448 -0.00496473 -0.00414703 0.01617676 0.01803375 -0.00521975 0.06553892 0.05298166 -0.01781820 -0.01683884 0.02206855 12 0.00931029 0.00639259 0.02484291 0.02940467 0.09714559 -0.03497692 0.00004527 -0.17296818 0.27988242 0.01251707 0.00544197 -0.11030256 -0.07897003 0.11133090 -0.02788608 0.00871448 -0.36693579 0.70049350 0.46686879 -0.03542282 13 -0.00819234 0.09992357 0.00000365 -0.01636584 0.07418812 -0.00975544 -0.00003458 -0.28541439 -0.04782015 -0.21069883 0.00172142 -0.13038041 -0.00076734 0.38182669 -0.70655523 0.00014771 -0.18340376 0.00024666 -0.39885505 0.00064532 14 0.00014857 0.18904085 0.01159549 -0.02324444 -0.00795891 -0.01000358 0.00815990 -0.31541413 0.00181616 -0.46952064 -0.50662443 0.32320074 -0.48336976 -0.09385735 0.17204269 0.00089784 0.01502340 -0.04909786 0.01639170 0.03187345 15 0.00380079 0.02598824 -0.00405697 -0.01382888 0.08423231 0.02027967 0.02806662 -0.18761724 -0.24717314 0.00500761 0.04359878 -0.13297847 -0.00303067 0.24720037 -0.03956144 -0.01549885 0.45527138 0.03329218 0.33810075 0.70370629 16 -0.00954734 0.11899287 0.00000268 -0.00766318 -0.03349244 0.00797576 0.00003216 -0.44611547 0.01253125 0.03331450 -0.00061096 -0.65015156 -0.00378993 -0.58039958 0.05156375 0.00000396 0.05348918 0.00023598 -0.13623569 0.00019671 17 -0.00584952 0.01668605 -0.01395506 -0.05349648 -0.01513598 0.06973023 0.09406123 -0.00773167 0.59642095 -0.00657096 -0.00563441 -0.01298274 0.00887159 0.09701657 -0.00675104 0.70025619 0.33916022 -0.00653488 -0.11042559 0.01145095 18 0.00010320 0.14627802 0.01391671 0.01633677 -0.00538700 0.02141097 -0.00397029 -0.30219101 0.00552740 0.47789296 0.48249595 0.35554883 -0.50560526 -0.11690122 -0.13345727 0.01042980 0.02420296 -0.06266138 -0.00563537 -0.02781477 19 0.00014863 0.18906971 -0.01159498 -0.02324234 -0.00796083 -0.00993585 -0.00823445 -0.31566207 0.00181910 -0.47118394 0.51437710 0.32238596 0.48722349 -0.09365067 0.17206528 -0.00090459 0.01506067 0.04911674 0.01519769 -0.03193179 20 0.00047980 0.92267082 -0.00000075 0.00474021 0.02617321 -0.00578178 -0.00002261 0.35665690 -0.00681731 0.03934349 -0.00004656 -0.12057806 -0.00072877 0.03416100 -0.01177697 0.00000220 -0.01709849 -0.00008793 0.06317506 -0.00009541 Right eigenvectors ============================================= VR 1 0.99950369 0.00250837 0.00000000 -0.00301001 -0.01466910 0.00487843 0.00001989 -0.00544438 0.00247631 0.00027542 0.00000030 -0.00653378 -0.00000684 0.00140473 0.00073354 0.00000015 0.00375979 -0.00000208 -0.01871606 0.00035490 VR 2 0.00067985 0.00368924 0.42342813 -0.10027999 -0.10274773 -0.69049706 0.55871681 -0.01220856 0.03269303 0.02692444 0.00544962 -0.00197048 0.01380484 0.01978119 -0.00101854 -0.06665851 0.05516610 -0.01384344 -0.01069911 -0.02073496 VR 3 -0.00051873 0.00569452 -0.56526391 0.69246865 -0.09243583 -0.08441526 0.41836626 -0.01270339 0.03179519 -0.02775069 0.00558126 -0.00439986 -0.01576923 0.01856447 -0.00600984 -0.06651847 0.05389842 0.01782207 -0.01712692 -0.02211849 VR 4 -0.00481650 0.01747716 0.01385553 -0.05301895 -0.01546035 0.06974421 -0.09216999 -0.00822317 0.59563561 -0.00649813 0.00467939 -0.01239891 -0.00894796 0.09499539 -0.00675371 -0.70046934 0.33788655 0.00665146 -0.10864141 -0.00955511 VR 5 -0.01777992 0.03413712 0.00000097 -0.10591977 -0.95753003 0.15646689 0.00063183 -0.07132963 -0.02644682 0.00539187 -0.00001702 -0.05505559 -0.00005621 0.14874752 -0.02369080 -0.00000572 -0.05753073 0.00002274 0.11149403 -0.00185628 VR 6 0.00557741 0.02736021 0.00387529 -0.01306168 0.08229765 0.01956054 -0.02744476 -0.18776704 -0.24697216 0.00474374 -0.04310875 -0.13234237 0.00202515 0.25036552 -0.03993054 0.01437022 0.45584015 -0.03453285 0.32623871 -0.70959184 VR 7 0.00068007 0.00368798 -0.42344349 -0.10028805 -0.10277497 -0.68621628 -0.56435256 -0.01219293 0.03279492 0.02682658 -0.00537180 -0.00180415 -0.01380833 0.01977087 -0.00101700 0.06666108 0.05515780 0.01384911 -0.01061325 0.02126636 VR 8 -0.01094286 0.08485955 -0.00000063 0.01002904 0.06806847 0.00431513 0.00002338 -0.27522570 -0.04783373 0.22153430 0.00025416 -0.14931845 -0.00015088 0.52762937 0.62922666 -0.00000980 -0.17967462 -0.00001962 -0.35875005 0.00751660 VR 9 0.01022219 0.00759329 -0.02481076 0.02922282 0.09697972 -0.03464556 -0.00021367 -0.17395533 0.28085141 0.01258020 -0.00567631 -0.11215577 0.07838411 0.11420806 -0.02852603 -0.00892234 -0.36598834 -0.70133617 0.46771208 0.02445202 VR 10 0.00012972 0.14625530 -0.01432510 0.01615399 -0.00616702 0.02131669 0.00353898 -0.30140718 0.00589677 0.47400436 -0.48636240 0.35131215 0.50790299 -0.11513352 -0.13278008 -0.01104240 0.02475398 0.06262951 -0.00535212 0.02819131 VR 11 -0.00051889 0.00569525 0.56526939 0.69244015 -0.09243053 -0.08122527 -0.41899411 -0.01270207 0.03182849 -0.02785201 -0.00567660 -0.00459674 0.01575996 0.01858456 -0.00601297 0.06651848 0.05403474 -0.01781276 -0.01705367 0.02299077 VR 12 0.01022184 0.00759909 0.02480991 0.02922511 0.09694972 -0.03465111 -0.00006128 -0.17402123 0.28104218 0.01268387 0.00561925 -0.11127641 -0.07861404 0.11436649 -0.02855824 0.00897609 -0.36720211 0.70141784 0.46927385 -0.04240799 VR 13 -0.01023862 0.10085396 -0.00000017 -0.01519079 0.07224672 -0.00950111 -0.00003897 -0.28636168 -0.04856568 -0.21157566 -0.00043577 -0.13007187 -0.00013246 0.38245830 -0.70808131 -0.00000336 -0.18542962 -0.00005175 -0.39653893 0.00756279 VR 14 0.00019026 0.18930707 0.01216482 -0.02317286 -0.00860198 -0.00989256 0.00776685 -0.31510714 0.00218697 -0.47484192 -0.51164181 0.32501829 -0.48517733 -0.09279655 0.17167960 0.00024129 0.01587596 -0.04894698 0.01532959 0.03172206 VR 15 0.00557742 0.02736139 -0.00387520 -0.01306086 0.08230054 0.01935081 0.02760553 -0.18782608 -0.24699807 0.00552008 0.04301433 -0.13228317 -0.00229689 0.25031537 -0.03992152 -0.01443173 0.45588832 0.03469626 0.32846010 0.69864183 VR 16 -0.01149681 0.11940203 0.00000291 -0.00722489 -0.03294345 0.00760529 0.00000777 -0.44534937 0.01372316 0.03306979 0.00007444 -0.65084139 -0.00068454 -0.58062989 0.05290189 0.00002566 0.05345397 -0.00010156 -0.13766655 0.00060686 VR 17 -0.00481682 0.01748147 -0.01385409 -0.05301075 -0.01550522 0.06903191 0.09272766 -0.00825546 0.59625817 -0.00658174 -0.00471058 -0.01254515 0.00892298 0.09510208 -0.00677246 0.70056205 0.33865144 -0.00661859 -0.10834903 0.01458585 VR 18 0.00012921 0.14627959 0.01432625 0.01615653 -0.00619127 0.02133831 -0.00336802 -0.30220043 0.00599493 0.48278893 0.48765514 0.35760274 -0.50715825 -0.11542979 -0.13273925 0.01104740 0.02462460 -0.06264337 -0.00579184 -0.02831554 VR 19 0.00018984 0.18932830 -0.01216472 -0.02317018 -0.00862441 -0.00983703 -0.00785329 -0.31586519 0.00227807 -0.46563251 0.50983140 0.31956965 0.48585585 -0.09296428 0.17170260 -0.00023773 0.01560603 0.04894241 0.01519778 -0.03250183 VR 20 0.00057037 0.92217807 0.00000038 0.00471088 0.02684288 -0.00574716 -0.00002624 0.35457626 -0.00626862 0.03916213 0.00013263 -0.12133404 -0.00012703 0.03515840 -0.01204292 0.00000175 -0.01628098 0.00000096 0.06441917 -0.00134648 Target root: 1 Iter. 5 -5192.2395937380250 -1550.5446734888640 -0.0269237890643 ZERO: 2.3 2.7 Residues and T update / sec 771.6 663.1 HEFF: 1.2 1.4 ============================================= 0 1-5192.25356435 -0.00081710 -0.00002309 0.01086732 0.02132521 -0.00606494 -0.00081710 0.01867399 -0.01678359 0.00000000 -0.00002309 -0.01678359 0.01713951 0.00000000 -0.00606208 0.02020595 0.01086733 0.00000000 0.00000000 0.00000000 0 2 -0.00006881-5190.57029786 0.02794352 0.03378592 0.01770981 0.01799908 0.01790757 0.01109638 0.00000000 0.01680910 -0.01722674 -0.01250747 0.00000000 -0.01588181 0.00379807 0.00248265 0.00000000 0.01058442 0.00000000 0.00000000 0 3 0.00176487 0.02798165-5190.59365087 0.03672662 0.01801433 0.01763634 -0.01721825 0.00000000 -0.01682297 -0.01733189 0.01634714 0.00000000 0.01438143 0.01690464 0.00279217 0.00350065 0.00000000 0.00000000 0.01069412 0.00000000 0 4 0.00890485 0.03345001 0.03640330-5190.24603965 -0.00660079 0.01961801 0.00000000 0.01722557 -0.01660344 -0.00512053 0.00000000 -0.01514932 0.01730639 0.00158125 0.01948565 -0.00620456 0.00000000 0.00000000 0.00000000 0.01043329 0 5 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0.02720099-5190.13652585 0.02407172 0.00000000 0.00000000 0.02726669 0.00000000 0.04189832 0.04252216 -0.01515254 0.00000000 0.01893144 -0.01702574 0 10 0.00000000 0.01691749 -0.01725525 -0.00546170 0.00225753 0.01683267 0.01016261 0.04487124 0.02405009-5189.84629589 0.00000000 0.00000000 0.00000000 0.02638712 0.00142968 0.01697355 0.00000000 0.01442360 -0.01743390 0.03027892 0 11 0.00176487 -0.01721824 0.01634714 0.00000000 0.01801433 0.00278438 0.02798163 0.00000000 0.00000000 0.00000000-5190.59365087 -0.01682297 0.01438143 0.01069412 0.01763759 0.00350065 0.03864603 -0.01733189 0.01690464 0.00000000 0 12 -0.01847486 -0.01245022 0.00000000 -0.01515255 0.04420009 0.04192319 0.00000000 0.02720099 0.00000000 0.00000000 -0.01680131-5190.13652585 0.02726669 0.01893144 0.04109348 0.04252216 -0.01661753 0.02407172 0.00000000 -0.01702574 0 13 0.02214962 0.00000000 0.01391166 0.01737361 0.04285538 0.04444817 0.00000000 0.00000000 0.02706674 0.00000000 0.01391166 0.02706674-5190.00728646 0.05155655 0.04445030 0.04240928 0.01737360 0.00000000 0.05155655 0.01646196 0 14 0.00000000 -0.01586758 0.01701748 0.00122885 0.00126165 0.01726763 0.00000000 0.00000000 0.00000000 0.02640537 0.01028480 0.01891277 0.05142607-5189.84036713 0.00252882 0.01666662 0.00000000 -0.01742979 0.01583498 0.03894864 0 15 -0.00957000 0.00361209 0.00262345 0.01960340 0.03759930 0.00000000 0.01758537 0.04442657 0.04178225 0.00157233 0.01720422 0.04096939 0.04457307 0.00268187-5190.12012631 0.03631761 0.01962887 0.01689740 0.01734026 -0.00659245 0 16 0.02536390 0.00236021 0.00330866 -0.00642825 0.00000000 0.03607342 0.00236020 0.04304177 0.04230974 0.01690271 0.00330866 0.04230974 0.04225333 0.01660405 0.03605726-5189.90681594 -0.00642823 0.01690271 0.01660405 0.01920428 0 17 0.00890485 0.00000000 0.00000000 0.00000000 -0.00660079 0.01948828 0.03344997 0.01722557 -0.01514932 0.00000000 0.03640330 -0.01660344 0.01730639 0.00000000 0.01962228 -0.00620456-5190.24603489 -0.00512053 0.00158125 0.01043329 0 18 0.00000000 0.01016262 0.00000000 0.00000000 0.00225753 0.00144282 0.01691750 0.04487124 0.00000000 0.01442360 -0.01725525 0.02405009 0.00000000 -0.01743390 0.01682033 0.01697355 -0.00367560-5189.84629589 0.02638712 0.03027892 0 19 0.00000000 0.00000000 0.01028480 0.00000000 0.00126165 0.00253258 -0.01586758 0.00000000 0.01891277 -0.01742979 0.01701748 0.00000000 0.05142607 0.01583498 0.01725276 0.01666662 0.00330196 0.02640537-5189.84036713 0.03894864 0 20 0.00000000 0.00000000 0.00000000 0.01015599 0.01955718 -0.00701765 0.00000000 0.01508108 -0.01726803 0.03032946 0.00000000 -0.01726803 0.01642539 0.03897350 -0.00703260 0.01924403 0.01015599 0.03032946 0.03897350-5189.64102359 Eigenvalues (real and imaginary) ============================================= -5192.254950879775 0.00000000 -5189.604273396791 0.00000000 -5190.647260283864 0.00000000 -5190.588504749220 0.00000000 -5190.562688303794 0.00000000 -5190.561491368208 0.00000000 -5190.410343536836 0.00000000 -5189.758178739427 0.00000000 -5190.281118756705 0.00000000 -5190.238250021391 0.00000000 -5190.180142469141 0.00000000 -5190.123835763067 0.00000000 -5190.119583314555 0.00000000 -5190.139894303403 0.00000000 -5190.028825376980 0.00000000 -5189.996478679057 0.00000000 -5189.810271596783 0.00000000 -5189.812960568125 0.00000000 -5189.892501678853 0.00000000 -5189.897494253340 0.00000000 Left eigenvectors ============================================= 1 -0.99972264 -0.00344270 -0.00000405 -0.00219621 -0.00450644 0.00056892 0.01692061 -0.00657268 -0.00086864 0.00000201 -0.00080820 0.02036949 0.00154964 -0.00001771 -0.00087610 0.00067619 0.00020872 0.00002233 -0.00694836 -0.00000010 2 -0.00078525 -0.00490274 0.43031940 -0.09536938 0.60692367 -0.63772519 0.11842822 -0.01407533 -0.03293387 0.07642726 0.06268120 0.02076892 -0.02312112 -0.01529788 0.00229867 0.02277256 0.02981640 0.00596616 -0.00172969 0.01608006 3 -0.00037163 -0.00735167 -0.55973122 0.68886017 0.01016360 -0.43107445 0.10591778 -0.01354223 -0.03162340 0.07589969 0.06015303 0.02798002 -0.02470619 0.01909678 0.00481065 0.02154135 -0.03142299 0.00594691 -0.00470612 -0.01844270 4 0.00529305 -0.01978402 0.01464102 -0.06162890 -0.06417483 0.11810762 0.01100546 -0.00936596 -0.56961101 0.69703936 0.36104232 0.15431282 -0.00602625 0.00663866 0.00454263 0.10627088 -0.00741188 0.00571246 -0.01526977 -0.01039131 5 0.01169292 -0.04202915 -0.00006109 -0.12516572 -0.17698727 0.02349694 0.94552568 -0.08324918 0.02322996 -0.00006672 -0.05728810 -0.11990369 -0.00766869 0.00021265 0.02393304 0.16147366 0.00493659 0.00001299 -0.06207158 -0.00001238 6 -0.00327984 -0.03945280 0.00423257 -0.01475859 -0.01692771 0.03526040 -0.09346142 -0.21034114 0.27666149 -0.01863535 0.45306685 -0.21758856 -0.72530488 -0.04509570 0.03645862 0.25131850 0.00219487 -0.04827019 -0.13316836 0.00224522 7 -0.00078527 -0.00494218 -0.43012027 -0.09046395 0.75230834 0.46252798 0.11774731 -0.01415471 -0.03241440 -0.07627688 0.06373873 0.01703729 0.02522820 0.01516731 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0.00131152 0.04178033 -0.45328203 -0.01131013 0.00004092 0.05330294 0.14519096 0.00963516 -0.00022980 -0.04831922 -0.62520808 0.02651588 -0.00009479 -0.59560446 -0.00019139 17 0.00529438 -0.02096523 -0.01530782 -0.06575448 -0.09773033 -0.10267855 0.00847436 -0.01160376 -0.56671958 -0.69972270 0.36719687 0.15222523 0.02508941 -0.00753074 0.00403524 0.10494298 -0.00773233 -0.00125440 -0.01126068 0.01071770 18 -0.00009480 -0.16424366 0.01560797 0.01793803 -0.02396899 0.00786516 0.00675691 -0.26889773 -0.00506407 -0.01200281 0.02757549 0.00721588 -0.02981348 -0.07339510 0.14865262 -0.11545530 0.46897186 0.49037000 0.37749793 -0.50503156 19 -0.00013243 -0.21116578 -0.01313071 -0.02608653 0.01271797 0.00795014 0.01003202 -0.26533918 -0.00180681 0.00105206 0.01894574 -0.01768692 -0.03860421 0.05695339 -0.18605882 -0.09508727 -0.46943973 0.50657213 0.34640735 0.48563830 20 -0.00040669 -0.89621203 0.00000807 0.00630344 0.00743774 -0.00093630 -0.02967084 0.40448257 0.00595710 -0.00001809 -0.01436934 -0.07120671 -0.00520700 0.00008183 0.01433153 0.04156240 0.04977089 0.00007193 -0.15274255 -0.00004561 Right eigenvectors ============================================= VR 1 -0.99958240 -0.00274919 -0.00000155 -0.00306743 -0.00456419 0.00062323 0.01241214 -0.00503810 -0.00172806 0.00000061 0.00195217 0.01723290 0.00133980 -0.00002284 -0.00082249 0.00073680 0.00017615 0.00000313 -0.00546296 0.00001459 VR 2 -0.00038091 -0.00513513 0.43011279 -0.09430366 0.60914267 -0.63974962 0.11873877 -0.01468893 -0.03288851 0.07734552 0.06350614 0.02082088 -0.02351323 -0.01549860 0.00176144 0.02338943 0.03016987 0.00612158 -0.00193864 0.01572777 VR 3 0.00065403 -0.00760249 -0.55987329 0.68914747 0.01251918 -0.43166562 0.10645040 -0.01413893 -0.03156107 0.07680772 0.06091978 0.02798676 -0.02514179 0.01912821 0.00534408 0.02190654 -0.03181547 0.00646244 -0.00489610 -0.01815978 VR 4 0.00429408 -0.02043956 0.01458439 -0.06126201 -0.06414068 0.11739797 0.01146091 -0.00961829 -0.57034279 0.69843371 0.36122249 0.15272344 -0.00622179 0.00644633 0.00449230 0.10486331 -0.00740772 0.00492816 -0.01489592 -0.01035516 VR 5 0.01588775 -0.04291591 -0.00005180 -0.12462285 -0.17657400 0.02426490 0.94574706 -0.08573411 0.02234439 -0.00131003 -0.05642874 -0.12014754 -0.00803299 0.00024433 0.02448781 0.16436248 0.00499267 0.00002487 -0.06176335 0.00015998 VR 6 -0.00508184 -0.04077504 0.00411421 -0.01444078 -0.01671027 0.03440889 -0.09225687 -0.21073585 0.27690163 -0.01771330 0.45321210 -0.22124962 -0.72577019 -0.04477943 0.03675748 0.25219019 0.00253936 -0.04819997 -0.13359325 0.00262006 VR 7 -0.00038576 -0.00517327 -0.42982439 -0.08920468 0.75137995 0.46057697 0.11883846 -0.01469359 -0.03611840 -0.08119162 0.06628483 0.01785916 0.02590362 0.01532936 0.00175970 0.02369132 0.03021499 -0.00612833 -0.00195597 -0.01568809 VR 8 0.01033907 -0.10521383 -0.00000062 0.01275913 -0.00346973 0.00036336 -0.07592341 -0.29287719 0.04408493 -0.00074167 -0.22637408 0.35656338 0.03082259 -0.00019438 -0.63552297 0.48509778 0.23772533 0.00012381 -0.13759488 0.00034473 VR 9 -0.00926078 -0.01785956 -0.02759376 0.03503461 0.04038613 -0.00575688 -0.10456911 -0.19575207 -0.31012527 0.00800322 -0.30372133 -0.48796367 0.01084670 -0.69813377 0.02891731 0.10838421 0.01074386 -0.00643472 -0.11090947 0.09176306 VR 10 -0.00012733 -0.16416255 -0.01586784 0.01770736 -0.02503091 -0.00116002 0.00739055 -0.26933351 -0.00512008 0.01274266 0.02833636 0.00313661 0.02972130 0.07328457 0.14833926 -0.11471354 0.47136186 -0.48788299 0.37867702 0.50405930 VR 11 0.00064914 -0.00763960 0.56030476 0.69257904 0.12064670 0.40784079 0.10653979 -0.01414176 -0.03451909 -0.08030463 0.06355465 0.02459525 0.02864239 -0.01930897 0.00534069 0.02218325 -0.03176667 -0.00646682 -0.00492704 0.01821226 VR 12 -0.00926076 -0.01786128 0.02762435 0.03502013 0.04042339 -0.00535323 -0.10456584 -0.19576168 -0.31016912 -0.01226330 -0.30315976 -0.47991332 -0.07872391 0.70004082 0.02892859 0.10843040 0.01067697 0.00658831 -0.11087385 -0.09119545 VR 13 0.00970236 -0.12430039 -0.00000519 -0.01598618 0.01315705 -0.00171232 -0.08091651 -0.29606398 0.04466507 -0.00090664 -0.23352190 0.39839583 0.03431321 -0.00023840 0.68949237 0.35866109 -0.23653739 0.00013513 -0.11698339 0.00027168 VR 14 -0.00017878 -0.21121565 0.01350722 -0.02606270 0.01017714 -0.01032863 0.01051301 -0.26575390 -0.00184625 -0.00032979 0.01982201 -0.02296375 0.03465784 -0.05696777 -0.18586098 -0.09458979 -0.46666869 -0.50912499 0.34520438 -0.48656387 VR 15 -0.00508569 -0.04065585 -0.00414877 -0.01476451 -0.02495592 -0.02892973 -0.09279269 -0.20977178 0.27990066 0.02266386 0.46566362 -0.32635551 0.67579735 0.04467261 0.03608914 0.24867064 0.00201876 0.04815879 -0.13259690 -0.00191901 VR 16 0.01095390 -0.14504555 -0.00000449 -0.00953206 -0.00999817 0.00137729 0.04122437 -0.45216757 -0.01183451 -0.00003114 0.05400941 0.14592923 0.01019123 -0.00027135 -0.04868845 -0.62421362 0.02644187 0.00023804 -0.59500585 0.00162288 VR 17 0.00429425 -0.02044335 -0.01464263 -0.06212219 -0.09158290 -0.09607524 0.01142453 -0.00962125 -0.56399053 -0.69710516 0.36428746 0.15059675 0.02633688 -0.00729262 0.00449202 0.10495876 -0.00735908 -0.00494047 -0.01490943 0.01043803 VR 18 -0.00013046 -0.16432842 0.01589905 0.01787958 -0.02370317 0.00772669 0.00737179 -0.26938337 -0.00306355 -0.00936217 0.02613236 0.00658209 -0.03001950 -0.07332866 0.14834960 -0.11538201 0.46619523 0.48817473 0.37907962 -0.50619736 VR 19 -0.00018245 -0.21140245 -0.01347831 -0.02581085 0.01274802 0.00784824 0.01048610 -0.26580861 0.00050248 0.00410220 0.01734103 -0.01843299 -0.03897130 0.05700274 -0.18585697 -0.09551640 -0.47207886 0.50942381 0.34514188 0.48458463 VR 20 -0.00049481 -0.89575510 -0.00000006 0.00621738 0.00732446 -0.00103349 -0.03018938 0.40283818 0.00533277 -0.00041731 -0.01331637 -0.07187619 -0.00544821 0.00009764 0.01450578 0.04250986 0.04960847 -0.00015378 -0.15361110 0.00043597 Target root: 1 Iter. 6 -5192.2549508797750 -1550.5600306306140 -0.0153571417495 ZERO: 2.7 3.0 Residues and T update / sec 766.0 661.2 HEFF: 1.2 1.4 Heff ============================================= 0 1-5192.25911763 -0.00080474 -0.00007218 0.01090156 0.02099737 -0.00594427 -0.00080474 0.01855907 -0.01671949 0.00000000 -0.00006633 -0.01671949 0.01702805 0.00000000 -0.00594648 0.02007045 0.01090154 0.00000000 0.00000000 0.00000000 0 2 -0.00004747-5190.41630503 0.02801559 0.03397163 0.01785519 0.01810290 0.01783057 0.01125913 0.00000000 0.01677223 -0.01706217 -0.01249986 0.00000000 -0.01587834 0.00382779 0.00251211 0.00000000 0.01062521 0.00000000 0.00000000 0 3 0.00180184 0.02804910-5190.43611846 0.03688817 0.01817524 0.01773612 -0.01705840 0.00000000 -0.01681070 -0.01733210 0.01627996 0.00000000 0.01452700 0.01686323 0.00279820 0.00353971 0.00000000 0.00000000 0.01072833 0.00000000 0 4 0.00887533 0.03372926 0.03664847-5190.14005169 -0.00640426 0.01957818 0.00000000 0.01716308 -0.01668326 -0.00499840 0.00000000 -0.01522519 0.01723791 0.00171704 0.01941012 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0.00000000 0.00000000 -0.01683489-5190.04182532 0.02736997 0.01894675 0.04146513 0.04268664 -0.01670143 0.02410168 0.00000000 -0.01698414 0 13 0.02221453 0.00000000 0.01417441 0.01727043 0.04331134 0.04451654 0.00000000 0.00000000 0.02723201 0.00000000 0.01417381 0.02723201-5189.92627192 0.05173322 0.04452144 0.04262258 0.01728014 0.00000000 0.05173322 0.01650877 0 13 0.02221453 0.00000000 0.01417441 0.01727043 0.04331134 0.04451654 0.00000000 0.00000000 0.02723201 0.00000000 0.01417381 0.02723201-5189.92627192 0.05173322 0.04452144 0.04262258 0.01728014 0.00000000 0.05173322 0.01650877 0 14 0.00000000 -0.01584065 0.01689483 0.00143016 0.00147100 0.01741101 0.00000000 0.00000000 0.00000000 0.02654575 0.01041125 0.01893820 0.05163500-5189.77509526 0.00265760 0.01681056 0.00000000 -0.01737114 0.01593311 0.03903343 0 14 0.00000000 -0.01584065 0.01689483 0.00143016 0.00147100 0.01741101 0.00000000 0.00000000 0.00000000 0.02654575 0.01041125 0.01893820 0.05163500-5189.77509526 0.00265760 0.01681056 0.00000000 -0.01737114 0.01593311 0.03903343 0 15 -0.00983897 0.00366904 0.00265749 0.01948906 0.03790136 0.00000000 0.01780206 0.04447226 0.04220087 0.00163655 0.01742139 0.04136255 0.04460788 0.00275099-5190.02733485 0.03656180 0.01961043 0.01701058 0.01745175 -0.00651623 0 16 0.02542583 0.00243501 0.00341376 -0.00628345 0.00000000 0.03637505 0.00243501 0.04328434 0.04252089 0.01704779 0.00341376 0.04252089 0.04247334 0.01674002 0.03638309-5189.83575808 -0.00628431 0.01704779 0.01674002 0.01919606 0 17 0.00887533 0.00000000 0.00000000 0.00000000 -0.00640426 0.01941356 0.03372927 0.01716308 -0.01522519 0.00000000 0.03666516 -0.01668326 0.01723791 0.00000000 0.01957809 -0.00612483-5190.13966550 -0.00499840 0.00171704 0.01046792 0 18 0.00000000 0.01030062 0.00000000 0.00000000 0.00248186 0.00155261 0.01680798 0.04507939 0.00000000 0.01451547 -0.01724040 0.02409020 0.00000000 -0.01737430 0.01697938 0.01712259 -0.00512287-5189.78080972 0.02652525 0.03033634 0 19 0.00000000 0.00000000 0.01041125 0.00000000 0.00147100 0.00264948 -0.01584065 0.00000000 0.01893820 -0.01737114 0.01689483 0.00000000 0.05163500 0.01593311 0.01741479 0.01681056 0.00143888 0.02654575-5189.77509526 0.03903343 0 20 0.00000000 0.00000000 0.00000000 0.01023869 0.01941382 -0.00683762 0.00000000 0.01512095 -0.01716224 0.03039155 0.00000000 -0.01716224 0.01647971 0.03906307 -0.00683218 0.01921592 0.01024260 0.03039155 0.03906307-5189.59023578 Eigenvalues (real and imaginary) ============================================= -5192.260438438955 0.00000000 -5189.549007303291 0.00000000 -5190.491116862835 0.00000000 -5190.432672639729 0.00000000 -5190.410815160918 0.00000000 -5190.407663706930 0.00000000 -5190.281859873327 0.00000000 -5189.685026751960 0.00000000 -5189.742606172590 0.00000000 -5189.747425629585 0.00000000 -5189.823228467649 0.00000000 -5190.179933774851 0.00000000 -5189.831594672883 0.00000000 -5189.916790311584 0.00000000 -5189.950153739375 0.00000000 -5190.084450852893 0.00000000 -5190.130851468538 0.00000000 -5190.032669868140 0.00000000 -5190.027222541385 0.00000000 -5190.045713483324 0.00000000 Left eigenvectors ============================================= 1 0.99975277 0.00379439 0.00000163 0.00277005 0.00484573 0.00000122 -0.01589745 0.00619014 0.00013840 -0.00000213 -0.00618169 0.00049931 0.00000051 0.00010538 0.00100444 0.00282956 0.00000193 -0.01961555 -0.00038609 0.00000655 2 0.00069788 0.00652737 0.44002282 0.07282230 -0.68092720 -0.54482932 -0.14098147 0.01648050 0.03352991 -0.00662611 -0.00194980 0.03331598 -0.01814811 0.02748949 -0.00295833 -0.07255233 0.09019650 -0.03012845 0.02877655 0.01726289 3 0.00034970 0.00941719 -0.55196288 -0.68796713 -0.03520293 -0.43031145 -0.12588095 0.01505576 -0.03582850 -0.00707587 -0.00522087 0.03167041 0.02118396 0.02588938 -0.00420644 -0.06846866 0.08931752 -0.03780522 0.03146050 -0.02102052 4 -0.00503149 0.02256062 0.01496525 0.07470083 0.08843182 0.12840814 -0.00389193 0.01024550 -0.00823222 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0.27279477 -0.00028773 -0.34702126 -0.00789815 -0.00003839 9 0.00791389 0.02806733 -0.03126444 -0.04426272 -0.04859262 -0.00072350 0.11119416 0.21148194 0.00916866 0.00730799 -0.10910150 0.33348169 -0.10419435 0.09876920 -0.02915995 0.24109479 0.00958472 0.49658014 -0.04442134 0.69617370 10 0.00009136 0.17809046 -0.01748166 -0.01903531 0.02916924 -0.00582219 -0.00819256 0.24036385 0.46268687 0.48868912 0.39492622 0.00438238 -0.50263214 -0.11186189 -0.16100478 -0.03154516 0.01393570 -0.00546672 -0.03108286 -0.08366909 11 0.00034648 0.00942014 0.55183846 -0.68772084 -0.03702271 0.43025017 -0.12586605 0.01505491 -0.03581707 0.00707255 -0.00519626 0.03104834 -0.02116727 0.02585884 -0.00420825 -0.06916088 -0.08905239 -0.03665934 -0.03258275 0.02111618 12 0.00791386 0.02806701 0.03127534 -0.04426353 -0.04859385 0.00072708 0.11119512 0.21148071 0.00916534 -0.00733093 -0.10911601 0.33342994 0.10413880 0.09878738 -0.02916297 0.24079297 -0.01315822 0.49388974 0.06048016 -0.69693124 13 -0.00717907 0.14487642 -0.00000655 0.01586700 -0.01950957 0.00000145 0.09107482 0.29825225 -0.25539122 -0.00001131 -0.10591318 -0.04058630 0.00001213 0.33868581 -0.67330831 0.28198919 -0.00029092 -0.39319298 -0.00893561 -0.00003108 14 0.00012546 0.22757534 0.01494293 0.02926741 -0.01374691 -0.01061531 -0.01228602 0.22517043 -0.46637992 0.50802811 0.36051938 0.00160474 0.48536116 -0.09516486 0.19660913 -0.02423049 -0.00083099 0.02527645 -0.04039544 0.06482740 15 0.00306156 0.05328176 -0.00428505 0.01641274 0.02198353 -0.03793842 0.10456530 0.22630858 -0.00006763 -0.05301501 -0.13347085 -0.30500938 0.00226150 0.24851513 -0.03280721 -0.45998619 0.03011676 0.23759664 -0.69570642 -0.05292095 16 -0.00841408 0.16811148 0.00000504 0.01312898 0.01324060 0.00000488 -0.05104446 0.45006596 0.02201822 -0.00005155 -0.55115719 0.00980286 -0.00010343 -0.65836326 0.04345688 -0.05262516 0.00008654 -0.15551050 -0.00241269 0.00012834 17 -0.00503056 0.02263923 -0.01469553 0.07438871 0.08912306 -0.12834592 -0.00394373 0.01036648 -0.00804970 0.00577506 -0.01747609 0.53869387 -0.01163676 0.11653060 -0.00202594 -0.37744729 -0.69540006 -0.19945554 -0.02459965 0.00750276 18 0.00009133 0.17808524 0.01748509 -0.01903481 0.02914553 0.00582572 -0.00820055 0.24026483 0.46259743 -0.48891652 0.39480051 0.00436133 0.50271063 -0.11171915 -0.16102710 -0.03139162 -0.01385432 -0.00653660 0.03129272 0.08372973 19 0.00012546 0.22757210 -0.01493955 0.02927383 -0.01379381 0.01061717 -0.01229251 0.22507618 -0.46645816 -0.50799775 0.36048668 0.00164612 -0.48530707 -0.09504715 0.19659539 -0.02403107 0.00088077 0.02370898 0.04179756 -0.06479765 20 0.00037613 0.87021197 -0.00000386 -0.00861084 -0.00960324 -0.00000247 0.03303557 -0.44534078 0.05740427 0.00006450 -0.17848732 -0.00489569 -0.00002681 0.04655635 -0.01631797 0.01014926 -0.00003340 0.07809355 0.00143618 -0.00004122 Right eigenvectors ============================================= VR 1 0.99961538 0.00300198 0.00000174 0.00348142 0.00470111 0.00001145 -0.01124610 0.00472609 0.00011644 -0.00000069 -0.00483269 0.00120612 -0.00000032 0.00033380 0.00091042 -0.00027474 0.00000778 -0.01661800 -0.00031330 0.00000846 VR 2 0.00032314 0.00675865 0.43981039 0.07187096 -0.68213583 -0.54619717 -0.14117666 0.01701444 0.03391185 -0.00689188 -0.00200046 0.03316174 -0.01789482 0.02802916 -0.00253476 -0.07311207 0.09083669 -0.03016520 0.02914297 0.01735688 VR 3 -0.00063179 0.00967352 -0.55210275 -0.68797200 -0.03711257 -0.43053120 -0.12637176 0.01557265 -0.03621412 -0.00736166 -0.00536042 0.03153387 0.02099925 0.02622623 -0.00463379 -0.06898924 0.08996419 -0.03782639 0.03189582 -0.02099506 VR 4 -0.00405587 0.02315861 0.01492213 0.07441278 0.08839259 0.12774313 -0.00412871 0.01041512 -0.00821718 -0.00527728 -0.01716228 0.54233205 0.01187334 0.11523370 -0.00194668 -0.37296738 0.69447545 -0.19768445 0.01890529 -0.00683603 VR 5 -0.01499722 0.05237623 -0.00000257 0.15558199 0.20661795 0.00039738 -0.92889811 0.09839265 0.00461880 -0.00000380 -0.06862488 -0.01995270 -0.00000307 0.18018670 -0.02543127 0.05601930 -0.00011075 0.13150630 0.00186906 -0.00012084 VR 6 0.00495672 0.05445656 0.00421167 0.01597865 0.02133404 0.03751619 0.10305102 0.22699286 -0.00004888 0.05285713 -0.13385630 -0.30355770 -0.00228064 0.25054005 -0.03336110 -0.45541120 -0.02569995 0.21330224 0.70713719 0.05270159 VR 7 0.00032339 0.00676098 -0.43979093 0.07190522 -0.68214215 0.54322824 -0.14114519 0.01700837 0.03391154 0.00688679 -0.00199654 0.03265176 0.01789149 0.02801910 -0.00252591 -0.07386238 -0.09068441 -0.02917083 -0.02994731 -0.01727708 VR 8 -0.01002270 0.12397773 0.00000042 -0.01672145 0.00114955 0.00000604 0.08350293 0.30133714 0.25052176 -0.00005091 -0.12721665 -0.04024032 -0.00000288 0.44737893 0.64031320 0.27376499 -0.00040757 -0.34584274 -0.00783188 0.00003208 VR 9 0.00892722 0.02884095 -0.03127173 -0.04407970 -0.04838452 -0.00086795 0.11129979 0.21200516 0.00922317 0.00728778 -0.10967027 0.33409046 -0.10418801 0.10057149 -0.02947752 0.24011637 0.00972038 0.49701218 -0.04495486 0.69619294 VR 10 0.00012324 0.17794980 -0.01765048 -0.01877339 0.02903600 -0.00534317 -0.00864508 0.24067707 0.46258212 0.48858902 0.39493491 0.00462374 -0.50251786 -0.11078690 -0.16071378 -0.03187414 0.01433606 -0.00579960 -0.03112891 -0.08364830 VR 11 -0.00063193 0.00967144 0.55209652 -0.68813091 -0.03729406 0.43083469 -0.12633929 0.01556474 -0.03621193 0.00736733 -0.00534382 0.03074966 -0.02100095 0.02619050 -0.00462429 -0.06956688 -0.08945985 -0.03662224 -0.03299078 0.02107723 VR 12 0.00892722 0.02884102 0.03127342 -0.04408783 -0.04839024 0.00071328 0.11130279 0.21200206 0.00922044 -0.00732809 -0.10969254 0.33404291 0.10418310 0.10054386 -0.02947950 0.23966679 -0.01332478 0.49441075 0.06076633 -0.69698245 VR 13 -0.00938162 0.14552807 0.00000170 0.01515677 -0.01921917 -0.00004525 0.08961021 0.29863261 -0.25581378 -0.00000911 -0.10541552 -0.04089196 -0.00000920 0.33903190 -0.67397201 0.28338029 -0.00036333 -0.39226674 -0.00881744 0.00004578 VR 14 0.00017014 0.22759938 0.01520654 0.02911885 -0.01358739 -0.01033455 -0.01261166 0.22558808 -0.46628064 0.50813385 0.36038304 0.00182571 0.48549288 -0.09452821 0.19650385 -0.02464494 -0.00036834 0.02482684 -0.04059897 0.06483748 VR 15 0.00495814 0.05438533 -0.00421587 0.01600696 0.02137501 -0.03750798 0.10330400 0.22656448 -0.00006307 -0.05279978 -0.13345239 -0.30470733 0.00225939 0.24913400 -0.03309245 -0.46018497 0.02971577 0.23978189 -0.69562873 -0.05254946 VR 16 -0.01062848 0.16818696 -0.00000028 0.01288183 0.01311774 0.00002778 -0.05050900 0.44890995 0.02187870 -0.00006104 -0.55112739 0.01004229 -0.00001798 -0.65819008 0.04413687 -0.05278047 0.00009178 -0.15627138 -0.00235518 0.00012850 VR 17 -0.00405514 0.02317423 -0.01493295 0.07436917 0.08829345 -0.12724396 -0.00412129 0.01042566 -0.00822534 0.00529438 -0.01717922 0.53825197 -0.01189398 0.11543230 -0.00194765 -0.37649929 -0.69492262 -0.19757485 -0.02487145 0.00727955 VR 18 0.00012350 0.17795828 0.01765284 -0.01879712 0.02900687 0.00551598 -0.00864949 0.24057791 0.46244473 -0.48877972 0.39475369 0.00435930 0.50257094 -0.11079608 -0.16073302 -0.03149047 -0.01389607 -0.00676118 0.03138810 0.08369534 VR 19 0.00017015 0.22759631 -0.01520581 0.02912123 -0.01358561 0.01025882 -0.01261720 0.22548002 -0.46640984 -0.50816076 0.36041790 0.00188872 -0.48545914 -0.09436520 0.19648371 -0.02449738 0.00041607 0.02322380 0.04199435 -0.06481933 VR 20 0.00046364 0.86979099 0.00000013 -0.00856596 -0.00956015 -0.00002067 0.03338668 -0.44410302 0.05724487 0.00005602 -0.17946109 -0.00457521 -0.00000959 0.04720600 -0.01649787 0.00933530 -0.00005543 0.07867379 0.00143103 -0.00004456 Target root: 1 Iter. 7 -5192.2604384389550 -1550.5655181897940 -0.0054875591804 ZERO: 2.7 2.9 Residues and T update / sec 763.2 652.7 HEFF: 1.3 1.5 Heff ============================================= 0 1-5192.26229607 -0.00079975 -0.00009975 0.01091833 0.02082968 -0.00587964 -0.00079975 0.01850792 -0.01668265 0.00000000 -0.00010554 -0.01668265 0.01698041 0.00000000 -0.00587985 0.01994139 0.01092116 0.00000000 0.00000000 0.00000000 0 2 0.00005968-5190.32551679 0.02806423 0.03405872 0.01793231 0.01815121 0.01779762 0.01132604 0.00000000 0.01675605 -0.01698354 -0.01249802 0.00000000 -0.01587920 0.00383952 0.00252749 0.00000000 0.01064147 0.00000000 0.00000000 0 3 0.00191606 0.02809287-5190.34239082 0.03696115 0.01825752 0.01778242 -0.01697998 0.00000000 -0.01680569 -0.01733279 0.01625581 0.00000000 0.01458728 0.01684443 0.00280309 0.00357434 0.00000000 0.00000000 0.01074205 0.00000000 0 3 0.00191606 0.02809287-5190.34239082 0.03696115 0.01825752 0.01778242 -0.01697998 0.00000000 -0.01680569 -0.01733279 0.01625581 0.00000000 0.01458728 0.01684443 0.00280309 0.00357434 0.00000000 0.00000000 0.01074205 0.00000000 0 4 0.00884274 0.03388717 0.03678760-5190.08422613 -0.00630927 0.01956092 0.00000000 0.01713583 -0.01672066 -0.00494754 0.00000000 -0.01526072 0.01720882 0.00177220 0.01938153 -0.00596153 0.00000000 0.00000000 0.00000000 0.01048060 0 5 0.02976561 0.01792899 0.01823077 -0.00628644-5190.19286987 0.03834103 0.01792899 0.04310219 0.04450481 0.00282488 0.01823227 0.04450481 0.04407015 0.00177462 0.03834061 0.00000000 -0.00628614 0.00282488 0.00177462 0.01933820 0 6 -0.00980909 0.01791788 0.01753801 0.01955622 0.03804382-5189.98025079 0.00371315 0.04448847 0.04153553 0.01705194 0.00269123 0.04238420 0.04462230 0.01749288 0.00000000 0.03664833 0.01943576 0.00165943 0.00277655 -0.00648965 0 7 0.00005968 0.01779762 -0.01698180 0.00000000 0.01793231 0.00383945-5190.32551745 0.01132604 -0.01249802 0.01064147 0.02806489 0.00000000 0.00000000 0.00000000 0.01815082 0.00252491 0.03404972 0.01675605 -0.01587920 0.00000000 0 8 0.02392408 0.01100281 0.00000000 0.01714796 0.04258107 0.04437358 0.01100280-5189.88188409 0.02721086 0.04521653 0.00000000 0.02721086 0.00000000 0.00000000 0.04437325 0.04340220 0.01714649 0.04521653 0.00000000 0.01511386 0 9 -0.01865182 0.00000000 -0.01683425 -0.01672757 0.04435309 0.04162076 -0.01250578 0.02735265-5189.99356460 0.02410273 0.00000000 0.00000000 0.02741348 0.00000000 0.04247036 0.04269142 -0.01526068 0.00000000 0.01894461 -0.01697025 0 10 0.00000000 0.01675070 -0.01723255 -0.00518525 0.00258011 0.01703732 0.01037598 0.04516749 0.02409975-5189.75005917 0.00000000 0.00000000 0.00000000 0.02657832 0.00159322 0.01726736 0.00000000 0.01455260 -0.01735176 0.03035089 0 11 0.00191606 -0.01697998 0.01625351 0.00000000 0.01825752 0.00280281 0.02809287 0.00000000 0.00000000 0.00000000-5190.34241829 -0.01680569 0.01458728 0.01074205 0.01778246 0.00356995 0.03697376 -0.01733279 0.01684443 0.00000000 0 12 -0.01865182 -0.01250578 0.00000000 -0.01525909 0.04435309 0.04247226 0.00000000 0.02735265 0.00000000 0.00000000 -0.01682707-5189.99356460 0.02741348 0.01894461 0.04161914 0.04269815 -0.01673315 0.02410273 0.00000000 -0.01697025 0 13 0.02243866 0.00000000 0.01431991 0.01722277 0.04351929 0.04454270 0.00000000 0.00000000 0.02730199 0.00000000 0.01431185 0.02730199-5189.88650826 0.05179457 0.04454257 0.04275832 0.01722308 0.00000000 0.05179457 0.01652223 0 14 0.00000000 -0.01582764 0.01683141 0.00153131 0.00155952 0.01747362 0.00000000 0.00000000 0.00000000 0.02659808 0.01048132 0.01894298 0.05172238-5189.74446470 0.00269532 0.01703528 0.00000000 -0.01734845 0.01597215 0.03905466 0 15 -0.00980909 0.00371315 0.00269017 0.01943859 0.03804382 0.00000000 0.01791788 0.04448847 0.04238420 0.00165943 0.01753760 0.04153553 0.04462230 0.00277655-5189.98052752 0.03673326 0.01955536 0.01705194 0.01749288 -0.00648965 0 16 0.02568805 0.00248828 0.00348083 -0.00620960 0.00000000 0.03649707 0.00248828 0.04339142 0.04260172 0.01710160 0.00347950 0.04260172 0.04257319 0.01679185 0.03649602-5189.80189110 -0.00621314 0.01710160 0.01679185 0.01918365 0 16 0.02568805 0.00248828 0.00348083 -0.00620960 0.00000000 0.03649707 0.00248828 0.04339142 0.04260172 0.01710160 0.00347950 0.04260172 0.04257319 0.01679185 0.03649602-5189.80189110 -0.00621314 0.01710160 0.01679185 0.01918365 0 17 0.00884274 0.00000000 0.00000000 0.00000000 -0.00630927 0.01938132 0.03388717 0.01713583 -0.01526072 0.00000000 0.03679016 -0.01672066 0.01720882 0.00000000 0.01956108 -0.00596283-5190.08538970 -0.00494754 0.00177220 0.01048060 0 18 0.00000000 0.01037598 0.00000000 0.00000000 0.00258011 0.00159365 0.01675070 0.04516749 0.00000000 0.01455260 -0.01723472 0.02409975 0.00000000 -0.01735176 0.01703690 0.01727257 -0.00520426-5189.75005917 0.02657832 0.03035089 0 19 0.00000000 0.00000000 0.01048109 0.00000000 0.00155952 0.00269553 -0.01582764 0.00000000 0.01894298 -0.01734845 0.01683337 0.00000000 0.05172238 0.01597215 0.01747312 0.01703655 0.00152449 0.02659808-5189.74446470 0.03905466 0 20 0.00000000 0.00000000 0.00000000 0.01027970 0.01933522 -0.00675310 0.00000000 0.01513526 -0.01711054 0.03041170 0.00000000 -0.01711054 0.01649915 0.03909319 -0.00675344 0.01929942 0.01028224 0.03041170 0.03909319-5189.56750672 Eigenvalues (real and imaginary) ============================================= -5192.263584586187 0.00000000 -5189.523263477028 0.00000000 -5189.649535007849 0.00000000 -5190.398683014800 0.00000000 -5190.340732196166 0.00000000 -5190.322078845275 0.00000000 -5190.317354106859 0.00000000 -5190.210314600477 0.00000000 -5189.710386506356 0.00000000 -5189.716628671604 0.00000000 -5189.790541721966 0.00000000 -5190.128136929102 0.00000000 -5189.800444212991 0.00000000 -5189.877517247449 0.00000000 -5189.911853330565 0.00000000 -5190.035609651544 0.00000000 -5190.074397796442 0.00000000 -5189.986033193684 0.00000000 -5189.980451899115 0.00000000 -5189.997823524094 0.00000000 Left eigenvectors ============================================= 1 -0.99976675 0.00409092 -0.00607318 -0.00000096 -0.00349187 -0.00505252 0.00002019 0.01523873 0.00009560 0.00000052 0.00586128 -0.00033553 -0.00000086 0.00013147 0.00105882 -0.00436877 0.00000463 0.01896040 0.00014353 0.00000984 2 -0.00065567 0.00789148 -0.01831125 0.44814843 -0.03612621 0.67635306 -0.53765950 0.16341031 0.03667552 0.00730932 0.00226342 -0.03314073 -0.01992063 -0.03188392 -0.00357621 0.08153317 -0.10261883 0.04014513 -0.03372865 0.01899942 3 -0.00033914 0.01111587 -0.01628374 -0.54490734 0.68264152 -0.01475841 -0.43617730 0.14583797 -0.03950495 0.00789175 0.00583881 -0.03122832 0.02359195 -0.02999102 -0.00375365 0.07602317 -0.10157347 0.04825927 -0.03717152 -0.02270615 4 0.00490313 0.02452045 -0.01066712 0.01495231 -0.08955093 -0.09339791 0.14757595 -0.00556214 -0.00881852 0.00626686 0.01959717 -0.51605742 0.01303176 -0.12441897 -0.00000631 0.37981062 -0.69148400 0.23633925 -0.02558699 -0.00707278 5 0.01024119 0.05892019 -0.10547222 -0.00003828 -0.19506112 -0.22726008 0.00104520 0.91049327 0.00454406 -0.00000642 0.07491839 0.01587509 -0.00001840 -0.19037558 -0.02615716 -0.05377161 -0.00059338 -0.14111519 -0.00064471 -0.00010712 6 -0.00295373 0.06359370 -0.23590407 0.00422796 -0.01751632 -0.02047783 0.04294942 -0.11320161 -0.00119033 -0.05621755 0.13489048 0.32101580 -0.00225888 -0.24837117 -0.03109732 0.45366352 0.04141581 -0.18454276 -0.70224857 0.05895267 7 -0.00065566 0.00788811 -0.01830436 -0.44813112 -0.03490039 0.67992602 0.53296360 0.16336775 0.03667619 -0.00731598 0.00225398 -0.03519836 0.01992064 -0.03180109 -0.00356903 0.08032302 0.10392081 0.03946581 0.03415149 -0.01895054 8 0.00766256 0.13663198 -0.30382879 0.00000638 0.02138827 0.00047723 0.00000092 -0.08978872 0.25885313 -0.00001769 0.12251617 0.03669511 -0.00002943 -0.42401474 0.64302239 -0.30846443 -0.00113880 0.33034666 0.00317916 0.00012636 9 -0.00770764 0.03650069 -0.22100237 -0.03446238 0.05503318 0.05368591 -0.00165942 -0.11503447 0.00861130 -0.00788009 0.10874965 -0.34770377 -0.11352313 -0.09233315 -0.02993234 -0.19181352 -0.01784272 -0.50171353 0.05523372 0.69413878 10 -0.00008964 0.18631485 -0.22117734 -0.01903797 0.01848748 -0.03376221 -0.00652933 0.00915731 0.45974185 -0.48918641 -0.40337735 -0.00371830 -0.50076356 0.10801716 -0.16852137 0.03422513 -0.01538977 0.00755836 0.03168674 -0.09129569 11 -0.00034221 0.01111085 -0.01627450 0.54523772 0.68327847 -0.01190385 0.43481792 0.14578449 -0.03950257 -0.00789232 0.00582700 -0.03325985 -0.02359369 -0.02990616 -0.00373434 0.07482515 0.10282162 0.04748864 0.03771053 0.02274666 12 -0.00770766 0.03650108 -0.22100287 0.03447573 0.05501835 0.05369077 0.00104100 -0.11503690 0.00861100 0.00787697 0.10875467 -0.34783627 0.11347040 -0.09234065 -0.02993625 -0.19206381 0.00745434 -0.50052943 -0.06129760 -0.69478052 13 0.00703415 0.15946047 -0.29755564 -0.00000065 -0.01283088 0.02614012 -0.00005252 -0.09693136 -0.26660508 0.00000242 0.09940246 0.03731349 -0.00002511 -0.32519315 -0.66392249 -0.31990320 -0.00115828 0.38014739 0.00362854 0.00014728 14 -0.00012210 0.23707156 -0.19973607 0.01650265 -0.03145663 0.01661609 -0.01164091 0.01406405 -0.46309761 -0.50727819 -0.36891152 -0.00149633 0.48499318 0.09419076 0.20301002 0.02834627 0.00050394 -0.02681123 0.04400104 0.07056107 15 -0.00295416 0.06355254 -0.23569739 -0.00423208 -0.01760622 -0.02077282 -0.04270316 -0.11333208 -0.00119009 0.05616095 0.13469588 0.32205613 0.00219922 -0.24769651 -0.03097083 0.45672935 -0.02997404 -0.19186497 0.69822197 -0.05904837 16 0.00822880 0.18439057 -0.44379324 -0.00000222 -0.01722212 -0.01572852 0.00008094 0.05833139 0.01942125 0.00005777 0.52275785 -0.00855605 -0.00007902 0.67827054 0.04166901 0.04976042 0.00038126 0.16354459 0.00049445 0.00015453 17 0.00490708 0.02446171 -0.01061222 -0.01508261 -0.09024802 -0.09479092 -0.14746307 -0.00559816 -0.00880907 -0.00629053 0.01954184 -0.52677437 -0.01301265 -0.12370930 0.00000403 0.36925078 0.69003981 0.23306029 0.02817299 0.00731950 18 -0.00008965 0.18631315 -0.22113632 0.01904401 0.01848832 -0.03372332 0.00671921 0.00915973 0.45973794 0.48914166 -0.40332774 -0.00395887 0.50089879 0.10799874 -0.16852838 0.03384672 0.01572701 0.00771543 -0.03180323 0.09131318 19 -0.00012209 0.23706832 -0.19969191 -0.01651578 -0.03142593 0.01669534 0.01159055 0.01406735 -0.46310044 0.50730361 -0.36888496 -0.00151954 -0.48486992 0.09410772 0.20299913 0.02825023 -0.00030211 -0.02626595 -0.04464130 -0.07057366 20 -0.00036190 0.85103871 0.47236413 0.00000312 0.01144417 0.01130646 -0.00004639 -0.03528248 0.06130386 -0.00000378 0.19439909 0.00416701 -0.00003292 -0.04906836 -0.01768030 -0.00576905 -0.00012727 -0.08229702 -0.00056331 -0.00004502 Right eigenvectors ============================================= VR 1 -0.99963095 0.00317322 -0.00450342 -0.00000253 -0.00410335 -0.00477777 0.00001693 0.01053558 0.00008656 0.00000046 0.00448736 -0.00093603 0.00000030 -0.00016588 0.00096939 -0.00101158 0.00002023 0.01619578 0.00009095 0.00000682 VR 2 -0.00024694 0.00809980 -0.01873159 0.44797599 -0.03554545 0.67636448 -0.53759600 0.16349072 0.03702646 0.00754300 0.00222286 -0.03290009 -0.01973405 -0.03228794 -0.00318812 0.08190396 -0.10309175 0.04020481 -0.03413470 0.01906176 VR 3 0.00066575 0.01136475 -0.01675429 -0.54507380 0.68282939 -0.01427470 -0.43647452 0.14624285 -0.03991597 0.00813514 0.00584393 -0.03105619 0.02347681 -0.03025275 -0.00401478 0.07638415 -0.10203767 0.04833636 -0.03764327 -0.02265099 VR 4 0.00392892 0.02511341 -0.01087888 0.01493224 -0.08931780 -0.09318009 0.14690472 -0.00542617 -0.00882722 0.00564735 0.01915956 -0.51605391 0.01302991 -0.12303448 0.00020826 0.37926930 -0.69136248 0.23478715 -0.02643076 -0.00697179 VR 5 0.01453844 0.05975540 -0.10694561 -0.00003319 -0.19480464 -0.22739559 0.00102559 0.91091128 0.00441759 0.00000170 0.07419018 0.01648113 -0.00000040 -0.19243696 -0.02636717 -0.05347802 -0.00057429 -0.14130152 -0.00046042 -0.00008280 VR 6 -0.00483134 0.06444151 -0.23595494 0.00417974 -0.01715876 -0.02003530 0.04261219 -0.11204621 -0.00142616 -0.05597165 0.13412019 0.32056040 -0.00223583 -0.24863674 -0.03105670 0.45374493 0.04097244 -0.18522594 -0.70192088 0.05866001 VR 7 -0.00024693 0.00809652 -0.01872630 -0.44796180 -0.03429746 0.68003506 0.53301929 0.16344763 0.03702768 -0.00754104 0.00222260 -0.03494451 0.01973915 -0.03218699 -0.00318157 0.08067613 0.10438587 0.03939719 0.03438512 -0.01901619 VR 8 0.00992069 0.13677656 -0.30341678 0.00000554 0.02113381 0.00119052 0.00000073 -0.08848789 0.25854415 0.00001684 0.12064696 0.03694228 0.00000542 -0.42385053 0.64317636 -0.30933990 -0.00115126 0.32952804 0.00252632 0.00010252 VR 9 -0.00869091 0.03703004 -0.22127970 -0.03449562 0.05484824 0.05349718 -0.00170534 -0.11522706 0.00843511 -0.00785599 0.10865720 -0.34811490 -0.11349534 -0.09382295 -0.03018165 -0.19057680 -0.01795989 -0.50232553 0.05640655 0.69421129 VR 10 -0.00012453 0.18611316 -0.22134671 -0.01914352 0.01824000 -0.03361605 -0.00616912 0.00951392 0.45914396 -0.48902678 -0.40308861 -0.00391890 -0.50070703 0.10685330 -0.16839874 0.03444396 -0.01573203 0.00776317 0.03175675 -0.09129355 VR 11 0.00066573 0.01136101 -0.01674669 0.54533282 0.68338880 -0.01135086 0.43506975 0.14617872 -0.03991315 -0.00813366 0.00582758 -0.03309859 -0.02347132 -0.03015447 -0.00400787 0.07518194 0.10332306 0.04744202 0.03799185 0.02270190 VR 12 -0.00869094 0.03703305 -0.22129023 0.03449631 0.05481424 0.05350157 0.00108360 -0.11523698 0.00843504 0.00787202 0.10871041 -0.34826081 0.11348331 -0.09381173 -0.03018255 -0.19082922 0.00758548 -0.50079379 -0.06071178 -0.69476028 VR 13 0.00930619 0.15993450 -0.29793808 0.00000928 -0.01228784 0.02585542 -0.00003781 -0.09562251 -0.26728798 0.00001547 0.09792191 0.03759357 0.00000534 -0.32446910 -0.66395118 -0.32117616 -0.00117065 0.37929845 0.00287966 0.00012075 VR 14 -0.00017014 0.23713287 -0.20068915 0.01668950 -0.03129089 0.01643287 -0.01135245 0.01429188 -0.46350002 -0.50740169 -0.36921303 -0.00167854 0.48507294 0.09227827 0.20284833 0.02866657 0.00011521 -0.02653046 0.04425639 0.07058576 VR 15 -0.00483232 0.06443654 -0.23587068 -0.00418458 -0.01723786 -0.02033128 -0.04237164 -0.11219515 -0.00141412 0.05594751 0.13415369 0.32161493 0.00224008 -0.24741877 -0.03088406 0.45671956 -0.02951840 -0.19498273 0.69838367 -0.05869880 VR 16 0.01056553 0.18355856 -0.44217541 -0.00000201 -0.01705755 -0.01573907 0.00006664 0.05783203 0.01959057 0.00002555 0.52360940 -0.00893351 -0.00001782 0.67906359 0.04093547 0.05057012 0.00037191 0.16459875 0.00059823 0.00008440 VR 17 0.00393102 0.02506057 -0.01084734 -0.01502628 -0.08997833 -0.09461772 -0.14680936 -0.00544840 -0.00880008 -0.00563316 0.01907592 -0.52675970 -0.01297199 -0.12231334 0.00020975 0.36873195 0.68990269 0.23138966 0.02802854 0.00718118 VR 18 -0.00012452 0.18611637 -0.22135570 0.01914999 0.01823817 -0.03358231 0.00634885 0.00951703 0.45918010 0.48908015 -0.40295232 -0.00419111 0.50071489 0.10672003 -0.16841386 0.03408870 0.01611410 0.00802595 -0.03190867 0.09131399 VR 19 -0.00017014 0.23713296 -0.20068363 -0.01670284 -0.03126325 0.01651138 0.01130322 0.01429464 -0.46346357 0.50744514 -0.36940426 -0.00171337 -0.48506955 0.09216060 0.20283579 0.02857084 0.00010007 -0.02581688 -0.04479841 -0.07059429 VR 20 -0.00044929 0.85088284 0.47213256 0.00000211 0.01138371 0.01126539 -0.00004491 -0.03555346 0.06155007 -0.00002923 0.19523569 0.00391731 -0.00000399 -0.04954578 -0.01780803 -0.00502088 -0.00013078 -0.08278621 -0.00042716 -0.00003650 Target root: 1 Iter. 8 -5192.2635845861870 -1550.5686643370260 -0.0031461472317 ZERO: 2.5 2.7 Residues and T update / sec 766.2 655.0 HEFF: 1.1 1.4 Heff ============================================= ============================================= 0 1-5192.26361816 -0.00079532 -0.00011412 0.01092747 0.02074925 -0.00585097 -0.00079532 0.01848484 -0.01666725 0.00000000 -0.00011340 -0.01666725 0.01695843 0.00000000 -0.00585121 0.01998719 0.01092698 0.00000000 0.00000000 0.00000000 0 2 0.00006209-5190.27482104 0.02809336 0.03410361 0.01797233 0.01817521 0.01778417 0.01136002 0.00000000 0.01674895 -0.01694389 -0.01249764 0.00000000 -0.01587958 0.00384574 0.00254136 0.00000000 0.01064963 0.00000000 0.00000000 0 3 0.00192210 0.02811948-5190.28963897 0.03699920 0.01830078 0.01780544 -0.01694361 0.00000000 -0.01680379 -0.01733349 0.01624269 0.00000000 0.01461781 0.01683630 0.00280566 0.00357825 0.00000000 0.00000000 0.01074896 0.00000000 0 4 0.00882985 0.03397201 0.03686100-5190.05564308 -0.00626091 0.01955329 0.00000000 0.01712341 -0.01673963 -0.00492313 0.00000000 -0.01527879 0.01719532 0.00179897 0.01936657 -0.00607488 0.00000000 0.00000000 0.00000000 0.01048696 0 5 0.02990390 0.01798091 0.01828885 -0.00624873-5190.15463087 0.03837757 0.01798091 0.04314476 0.04451665 0.00283914 0.01828874 0.04451665 0.04411652 0.00178714 0.03837744 0.00000000 -0.00624959 0.00283914 0.00178714 0.01932931 0 6 -0.00992086 0.01798093 0.01760205 0.01954589 0.03812022-5189.95718131 0.00373321 0.04449861 0.04162404 0.01707339 0.00270399 0.04247823 0.04463090 0.01751411 0.00000000 0.03668733 0.01941537 0.00167140 0.00278965 -0.00647638 0 6 -0.00992086 0.01798093 0.01760205 0.01954589 0.03812022-5189.95718131 0.00373321 0.04449861 0.04162404 0.01707339 0.00270399 0.04247823 0.04463090 0.01751411 0.00000000 0.03668733 0.01941537 0.00167140 0.00278965 -0.00647638 0 7 0.00006209 0.01778417 -0.01694400 0.00000000 0.01797233 0.00384571-5190.27482139 0.01136002 -0.01249764 0.01064963 0.02809276 0.00000000 0.00000000 0.00000000 0.01817506 0.00254226 0.03410418 0.01674895 -0.01587958 0.00000000 0 8 0.02393920 0.01109095 0.00000000 0.01712699 0.04268770 0.04439151 0.01109095-5189.86287364 0.02724749 0.04524991 0.00000000 0.02724749 0.00000000 0.00000000 0.04439143 0.04355923 0.01712727 0.04524991 0.00000000 0.01512092 0 9 -0.01875071 0.00000000 -0.01683973 -0.01674694 0.04438113 0.04170096 -0.01251636 0.02737520-5189.96947763 0.02410606 0.00000000 0.00000000 0.02743558 0.00000000 0.04255743 0.04276166 -0.01527749 0.00000000 0.01894582 -0.01696334 0 10 0.00000000 0.01672276 -0.01723364 -0.00513901 0.00263325 0.01706907 0.01041678 0.04521163 0.02410663-5189.73562599 0.00000000 0.00000000 0.00000000 0.02660510 0.00161619 0.01719441 0.00000000 0.01457096 -0.01734092 0.03035996 0 11 0.00192210 -0.01694361 0.01624291 0.00000000 0.01830078 0.00280564 0.02811948 0.00000000 0.00000000 0.00000000-5190.28969767 -0.01680379 0.01461781 0.01074896 0.01780534 0.00357737 0.03699857 -0.01733349 0.01683630 0.00000000 0 12 -0.01875071 -0.01251636 0.00000000 -0.01527797 0.04438113 0.04255771 0.00000000 0.02737520 0.00000000 0.00000000 -0.01684017-5189.96947763 0.02743558 0.01894582 0.04170058 0.04276132 -0.01674611 0.02410612 0.00000000 -0.01696334 0 13 0.02241202 0.00000000 0.01439720 0.01720043 0.04363503 0.04455823 0.00000000 0.00000000 0.02733794 0.00000000 0.01439766 0.02733794-5189.86721329 0.05182736 0.04455830 0.04274314 0.01720066 0.00000000 0.05182736 0.01653011 0 14 0.00000000 -0.01582421 0.01680025 0.00158149 0.00160807 0.01750572 0.00000000 0.00000000 0.00000000 0.02662491 0.01051949 0.01894720 0.05176664-5189.73009461 0.00272017 0.01689579 0.00000000 -0.01733764 0.01599155 0.03906788 0 15 -0.00992086 0.00373321 0.00270410 0.01941512 0.03812022 0.00000000 0.01798093 0.04449861 0.04247823 0.00167140 0.01760193 0.04162404 0.04463090 0.00278965-5189.95730741 0.03668431 0.01954614 0.01707339 0.01751411 -0.00647638 0 15 -0.00992086 0.00373321 0.00270410 0.01941512 0.03812022 0.00000000 0.01798093 0.04449861 0.04247823 0.00167140 0.01760193 0.04162404 0.04463090 0.00278965-5189.95730741 0.03668431 0.01954614 0.01707339 0.01751411 -0.00647638 0 16 0.02563677 0.00251243 0.00351384 -0.00617481 0.00000000 0.03656183 0.00251243 0.04344476 0.04264645 0.01712921 0.00351381 0.04264645 0.04262245 0.01681804 0.03656181-5189.78700803 -0.00617509 0.01712921 0.01681804 0.01918051 0 17 0.00882985 0.00000000 0.00000000 0.00000000 -0.00626091 0.01936661 0.03397201 0.01712341 -0.01527879 0.00000000 0.03686170 -0.01673963 0.01719532 0.00000000 0.01955332 -0.00607622-5190.05625623 -0.00492314 0.00179897 0.01048696 0 18 0.00000000 0.01041678 0.00000000 0.00000000 0.00263325 0.00161599 0.01672276 0.04521163 0.00000000 0.01457096 -0.01723374 0.02410663 0.00000000 -0.01734092 0.01706905 0.01719515 -0.00513689-5189.73562599 0.02660510 0.03035996 0 19 0.00000000 0.00000000 0.01051951 0.00000000 0.00160807 0.00272001 -0.01582421 0.00000000 0.01894720 -0.01733764 0.01680015 0.00000000 0.05176664 0.01599155 0.01750567 0.01689705 0.00158269 0.02662491-5189.73009461 0.03906788 0 20 0.00000000 0.00000000 0.00000000 0.01030078 0.01929919 -0.00671249 0.00000000 0.01514369 -0.01708650 0.03042292 0.00000000 -0.01708650 0.01651046 0.03910955 -0.00671252 0.01918484 0.01030030 0.03042292 0.03910955-5189.55719441 Eigenvalues (real and imaginary) ============================================= -5192.264892736432 0.00000000 -5189.511266610840 0.00000000 -5189.632652624071 0.00000000 -5190.346888418151 0.00000000 -5190.289527847785 0.00000000 -5190.272840819530 0.00000000 -5190.267081327114 0.00000000 -5190.171919893053 0.00000000 -5189.695064319752 0.00000000 -5189.702160155912 0.00000000 -5189.775259293826 0.00000000 -5190.101695292682 0.00000000 -5189.785733572194 0.00000000 -5189.858907687258 0.00000000 -5189.893387511012 0.00000000 -5190.010978210976 0.00000000 -5190.044470039415 0.00000000 -5189.962437860990 0.00000000 -5189.957172374392 0.00000000 -5189.973965356390 0.00000000 Left eigenvectors ============================================= 1 -0.99977288 -0.00421240 -0.00587667 -0.00000108 0.00426769 0.00517509 -0.00001249 0.01484980 -0.00007800 -0.00000033 0.00561949 0.00026434 -0.00000015 0.00025830 0.00111533 -0.00538977 -0.00000113 0.01853355 -0.00003846 0.00000365 2 -0.00063362 -0.00881034 -0.01955515 0.45391605 -0.00475222 -0.67226353 0.52900469 0.18107823 -0.03885317 -0.00780354 0.00263029 0.03418892 0.02117420 -0.03527961 -0.00394086 0.08687438 -0.11266739 0.04789435 0.03773583 0.02029699 3 -0.00033391 -0.01225965 -0.01716107 -0.53977766 -0.67455176 0.06613870 0.43953864 0.16171454 0.04213644 -0.00847106 0.00641209 0.03209622 -0.02535291 -0.03319139 -0.00336106 0.08032872 -0.11156440 0.05633798 0.04175030 -0.02397557 4 0.00484105 -0.02574043 -0.01094576 0.01478351 0.10326827 0.09402979 -0.16209560 -0.01470600 0.00923664 -0.00649764 0.02114558 0.50525775 -0.01380263 -0.13021796 0.00159657 0.37449047 -0.68715944 0.25983675 0.03123564 -0.00719235 5 0.01000684 -0.06370357 -0.11116149 -0.00005783 0.23316009 0.23630674 -0.00069052 0.89506848 -0.00436033 -0.00000003 0.07970990 -0.01241667 -0.00000097 -0.19790553 -0.02682507 -0.05106338 -0.00037367 -0.14855085 0.00011674 -0.00004228 6 -0.00290549 -0.06965617 -0.24095794 0.00412989 0.01825381 0.01867759 -0.04658018 -0.11947624 0.00209039 0.05806349 0.13653998 -0.33310885 0.00218020 -0.24564552 -0.02958481 0.45051961 0.04535547 -0.16368930 0.69981418 0.06295826 7 -0.00063365 -0.00880860 -0.01955238 -0.45392694 -0.00638084 -0.67370393 -0.52711211 0.18102595 -0.03885459 0.00780215 0.00262386 0.03532034 -0.02117794 -0.03522859 -0.00393912 0.08604823 0.11359981 0.04753977 -0.03781262 -0.02027159 8 0.00758961 -0.14408615 -0.30485034 0.00000717 -0.02534826 -0.00199798 0.00002190 -0.09236613 -0.26318704 -0.00000744 0.12083848 -0.03403077 -0.00000613 -0.40915336 0.64489115 -0.33238654 -0.00085504 0.31471912 -0.00093515 0.00004917 9 -0.00761138 -0.04146507 -0.22624401 -0.03682190 -0.06517301 -0.05557452 0.00208250 -0.11668968 -0.00810080 0.00821825 0.10919425 0.35691083 0.11938122 -0.08573368 -0.03055050 -0.15750513 -0.01646024 -0.50343445 -0.06133885 0.69286553 10 -0.00008918 -0.19063551 -0.21074663 -0.02011655 -0.01682001 0.03752882 0.00716281 0.00963910 -0.45761419 0.48934305 -0.40778731 0.00333532 0.49964264 0.10360928 -0.17283504 0.03568182 -0.01670283 0.00924182 -0.03178398 -0.09613208 11 -0.00033358 -0.01225694 -0.01715670 0.54030603 -0.67518074 0.06492117 -0.43800081 0.16161311 0.04213126 0.00846983 0.00640336 0.03320002 0.02534667 -0.03313688 -0.00335943 0.07949744 0.11243061 0.05594406 -0.04185632 0.02400093 12 -0.00761138 -0.04146527 -0.22624420 0.03685533 -0.06514224 -0.05557958 -0.00165939 -0.11669498 -0.00810017 -0.00822325 0.10919922 0.35697680 -0.11937568 -0.08573714 -0.03055151 -0.15767505 0.01106112 -0.50294461 0.06264402 -0.69313372 13 0.00696616 -0.16775897 -0.29680341 -0.00000530 0.00878905 -0.03157563 0.00001868 -0.10027955 0.27320738 -0.00000446 0.09689201 -0.03468411 -0.00000406 -0.31570922 -0.65791183 -0.34558831 -0.00087168 0.36691895 -0.00106648 0.00005767 14 -0.00012087 -0.24203088 -0.18610983 0.01762217 0.03248658 -0.01956285 0.01228816 0.01518038 0.46148896 0.50686808 -0.37341841 0.00138310 -0.48458041 0.09140407 0.20645919 0.03123435 0.00000671 -0.02743241 -0.04622621 0.07419670 15 -0.00290576 -0.06963623 -0.24086188 -0.00414415 0.01836079 0.01881013 0.04643244 -0.11953555 0.00208978 -0.05804932 0.13644589 -0.33364605 -0.00218679 -0.24532002 -0.02952898 0.45212771 -0.03898579 -0.16610453 -0.69851404 -0.06296741 16 0.00819120 -0.19168775 -0.43649359 -0.00000436 0.02137333 0.01732139 -0.00004908 0.06328875 -0.01852896 -0.00001512 0.50477203 0.00813454 0.00001072 0.69242339 0.03923378 0.04907063 0.00024715 0.17158384 -0.00016981 0.00004017 17 0.00484218 -0.02571180 -0.01093239 -0.01487587 0.10387746 0.09473350 0.16202932 -0.01472751 0.00921899 0.00648377 0.02109202 0.51033798 0.01376484 -0.12979490 0.00159070 0.36815148 0.68745030 0.25784112 -0.03168484 0.00729955 18 -0.00008917 -0.19063473 -0.21072779 0.02012975 -0.01681703 0.03751108 -0.00721970 0.00963776 -0.45760715 -0.48936396 -0.40775442 0.00345817 -0.49964462 0.10360700 -0.17283964 0.03545565 0.01693735 0.00925042 0.03187422 0.09614196 19 -0.00012087 -0.24202929 -0.18608997 -0.01764501 0.03244196 -0.01959702 -0.01231917 0.01518192 0.46149381 -0.50687796 -0.37341562 0.00139960 0.48458258 0.09135938 0.20645504 0.03118296 0.00014596 -0.02722523 0.04645397 -0.07420086 20 -0.00035565 -0.83995005 0.48777905 0.00000395 -0.01411919 -0.01218248 0.00003311 -0.03648841 -0.06390831 0.00001138 0.20322112 -0.00367644 0.00000173 -0.04919600 -0.01844115 -0.00242958 -0.00007521 -0.08465550 0.00014102 -0.00001804 Right eigenvectors ============================================= VR 1 -0.99963802 -0.00327776 -0.00438768 -0.00000133 0.00471752 0.00473414 -0.00001195 0.01009272 -0.00007218 -0.00000021 0.00433554 0.00078107 -0.00000011 -0.00007633 0.00100777 -0.00188876 0.00000961 0.01592885 -0.00003168 0.00000330 VR 2 -0.00023621 -0.00901745 -0.01995577 0.45373976 -0.00524319 -0.67233719 0.52900959 0.18108879 -0.03921867 -0.00800912 0.00257472 0.03390938 0.02102782 -0.03569486 -0.00367971 0.08713959 -0.11306133 0.04780754 0.03801403 0.02032950 VR 3 0.00065433 -0.01250055 -0.01755499 -0.53991145 -0.67464857 0.06573097 0.43980705 0.16206616 0.04252812 -0.00868633 0.00643134 0.03189111 -0.02527129 -0.03346351 -0.00362149 0.08058361 -0.11197178 0.05627378 0.04207632 -0.02389543 VR 4 0.00387119 -0.02625627 -0.01100651 0.01476956 0.10306926 0.09392585 -0.16154042 -0.01455009 0.00922433 -0.00591154 0.02061897 0.50528191 -0.01379214 -0.12944433 0.00149984 0.37384808 -0.68703971 0.25800068 0.03155337 -0.00708072 VR 5 0.01433137 -0.06456552 -0.11253084 -0.00005960 0.23298477 0.23658512 -0.00069774 0.89550175 -0.00435077 -0.00000096 0.07943743 -0.01298510 0.00000050 -0.19985563 -0.02725887 -0.05048857 -0.00037475 -0.14865338 0.00012483 -0.00004288 VR 6 -0.00482200 -0.07053492 -0.24104532 0.00409615 0.01791902 0.01831972 -0.04630528 -0.11836009 0.00211390 0.05782753 0.13633674 -0.33262693 0.00219069 -0.24604662 -0.02983255 0.45078337 0.04491847 -0.16584420 0.69973189 0.06263726 VR 7 -0.00023623 -0.00901578 -0.01995304 -0.45374603 -0.00687353 -0.67372997 -0.52705810 0.18103381 -0.03922009 0.00800769 0.00256860 0.03504739 -0.02103118 -0.03564361 -0.00367766 0.08631314 0.11400234 0.04745928 -0.03809872 -0.02030427 VR 8 0.00984645 -0.14438662 -0.30487576 0.00000738 -0.02515070 -0.00261997 0.00002232 -0.09119750 -0.26316968 -0.00000937 0.11999957 -0.03422530 -0.00000333 -0.40799445 0.64442875 -0.33320859 -0.00085671 0.31426873 -0.00096189 0.00004897 VR 9 -0.00863175 -0.04207975 -0.22660437 -0.03688412 -0.06499053 -0.05543393 0.00212863 -0.11694800 -0.00810346 0.00820088 0.10956088 0.35733569 0.11936646 -0.08701886 -0.03073046 -0.15587792 -0.01657468 -0.50378845 -0.06158905 0.69289428 VR 10 -0.00012277 -0.19044079 -0.21112995 -0.02018690 -0.01657132 0.03736310 0.00682976 0.00996350 -0.45744210 0.48923027 -0.40770665 0.00353427 0.49951734 0.10266423 -0.17264619 0.03588981 -0.01702264 0.00955455 -0.03187353 -0.09613596 VR 11 0.00065434 -0.01249746 -0.01754972 0.54045062 -0.67529494 0.06454634 -0.43828583 0.16196326 0.04252281 0.00868509 0.00642247 0.03299845 0.02526534 -0.03341102 -0.00361905 0.07975082 0.11284138 0.05588373 -0.04219130 0.02391966 VR 12 -0.00863175 -0.04207986 -0.22660414 0.03691908 -0.06496153 -0.05543923 -0.00170422 -0.11695288 -0.00810297 -0.00820879 0.10956193 0.35740082 -0.11935764 -0.08702280 -0.03073176 -0.15604926 0.01117787 -0.50330814 0.06297299 -0.69316228 VR 13 0.00921934 -0.16826940 -0.29704263 -0.00000559 0.00837641 -0.03127354 0.00002067 -0.09908916 0.27354035 -0.00000608 0.09624391 -0.03490046 -0.00000165 -0.31579206 -0.65839577 -0.34677419 -0.00087467 0.36674220 -0.00109667 0.00005748 VR 14 -0.00016683 -0.24200250 -0.18666712 0.01776033 0.03231957 -0.01936096 0.01202389 0.01538151 0.46150783 0.50699808 -0.37336985 0.00155972 -0.48472391 0.09070122 0.20642114 0.03154881 -0.00035926 -0.02703225 -0.04643309 0.07422270 VR 15 -0.00482224 -0.07051351 -0.24094594 -0.00410966 0.01802656 0.01844806 0.04615839 -0.11841794 0.00211330 -0.05781619 0.13623472 -0.33316281 -0.00219205 -0.24574391 -0.02977672 0.45239070 -0.03855183 -0.16815883 -0.69840815 -0.06264920 VR 16 0.01047600 -0.19167268 -0.43554155 -0.00000613 0.02118081 0.01729551 -0.00005008 0.06280901 -0.01845113 -0.00001212 0.50493712 0.00818682 0.00001555 0.69254751 0.03976826 0.04871130 0.00024518 0.17225343 -0.00016884 0.00004263 VR 17 0.00387227 -0.02622596 -0.01098866 -0.01486690 0.10368239 0.09461147 0.16146800 -0.01457853 0.00920809 0.00590309 0.02056946 0.51036806 0.01375763 -0.12902853 0.00149499 0.36752300 0.68733766 0.25602468 -0.03204004 0.00718810 VR 18 -0.00012277 -0.19044093 -0.21111541 0.02020013 -0.01656839 0.03734637 -0.00689090 0.00996196 -0.45743582 -0.48925846 -0.40769180 0.00365616 -0.49953007 0.10266398 -0.17265083 0.03565759 0.01725353 0.00955508 0.03196202 0.09614561 VR 19 -0.00016683 -0.24200209 -0.18665291 -0.01778316 0.03227525 -0.01939337 -0.01205308 0.01538287 0.46151184 -0.50701334 -0.37336024 0.00157692 0.48471612 0.09065256 0.20641652 0.03149201 0.00051160 -0.02683438 0.04666404 -0.07422668 VR 20 -0.00044238 -0.83959121 0.48692595 0.00000410 -0.01404695 -0.01214088 0.00003358 -0.03670845 -0.06380649 0.00001366 0.20422366 -0.00343779 0.00000424 -0.04967895 -0.01858334 -0.00161885 -0.00007235 -0.08505800 0.00014823 -0.00001820 Target root: 1 Iter. 9 -5192.2648927364320 -1550.5699724872710 -0.0013081502448 ZERO: 2.5 2.9 Residues and T update / sec 765.0 659.5