1 ****************************************************** * GAMESS VERSION = 6 JUN 1999 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION******* * PC GAMESS version 7.0 (Dragon), build number 3910 * * Compiled on Tuesday, 09-05-2006, 15:14:54 * * Intel specific optimization, bug fixes, * * code changes, and additional functionality - * * copyright (c) 1994, 2006 by Alex A. Granovsky, * * Laboratory of Chemical Cybernetics, * * Moscow State University, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * PC GAMESS URLs: * * http://classic.chem.msu.su/gran/gamess/index.html * * http://quantum-2.chem.msu.ru/gran/gamess/index.html* * E-mail: gran_classic.chem.msu.su * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** Pentium 4 / Win32 PC GAMESS version running under Windows NT Running on Intel CPU: Brand ID 0, Family 15, Model 4, Stepping 4 CPU Brand String : Intel(R) Pentium(R) D CPU 3.00GHz CPU Features : CMOV, MMX, SSE, SSE2, SSE3, EM64T Data cache size : L1 16 KB, L2 1024 KB, L3 0 KB CPU frequency is : 2999.940 MHz # of cores/package : 2 Operating System successfully passed SSE support test. PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE EXECUTION OF GAMESS BEGUN 22:52:15 LT 8-AUG-2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL runtyp=energy ecp=read scftyp=MCSCF mplevl=2 inttyp=hondo $END INPUT CARD> $SYSTEM TIMLIM=60000 MEMORY=20000000 mklnp=2 async=0 $END INPUT CARD> $smp csmtx=.t. $end INPUT CARD> $p2p p2p=.t. dlb=.t. $end INPUT CARD> $guess guess=moread norb=84 $end INPUT CARD> $drt group=C1 fors=.true. nmcc=20 ndoc=4 nval=6 $end INPUT CARD> $mcqdpt kstate(1)=1,1 inorb=2 edshft=0.02 thrgen=1d-12 $end INPUT CARD> $DATA INPUT CARD>120.0 MCSCF singlet state 2 start at state 1 opt geom Si3(CH3)4 using HWDZ ECP INPUT CARD> C1 INPUT CARD> SI 14.0 -0.1882958564 0.5454345205 -0.8238116167 INPUT CARD> S 2 INPUT CARD> 1 1.222000000 -0.5707339000 INPUT CARD> 2 0.2595000000 1.282382600 INPUT CARD> S 1 INPUT CARD> 1 0.9310000000E-01 1.000000000 INPUT CARD> P 2 INPUT CARD> 1 2.580000000 -0.7772500000E-01 INPUT CARD> 2 0.2984000000 1.019787000 INPUT CARD> P 1 INPUT CARD> 1 0.8850000000E-01 1.000000000 INPUT CARD> INPUT CARD> SI 14.0 -2.3991895208 0.5048273110 -0.1689985285 INPUT CARD> S 2 INPUT CARD> 1 1.222000000 -0.5707339000 INPUT CARD> 2 0.2595000000 1.282382600 INPUT CARD> S 1 INPUT CARD> 1 0.9310000000E-01 1.000000000 INPUT CARD> P 2 INPUT CARD> 1 2.580000000 -0.7772500000E-01 INPUT CARD> 2 0.2984000000 1.019787000 INPUT CARD> P 1 INPUT CARD> 1 0.8850000000E-01 1.000000000 INPUT CARD> INPUT CARD> SI 14.0 1.4584708557 1.6762858793 0.5435191844 INPUT CARD> S 2 INPUT CARD> 1 1.222000000 -0.5707339000 INPUT CARD> 2 0.2595000000 1.282382600 INPUT CARD> S 1 INPUT CARD> 1 0.9310000000E-01 1.000000000 INPUT CARD> P 2 INPUT CARD> 1 2.580000000 -0.7772500000E-01 INPUT CARD> 2 0.2984000000 1.019787000 INPUT CARD> P 1 INPUT CARD> 1 0.8850000000E-01 1.000000000 INPUT CARD> INPUT CARD> C 6.0 -3.7078662029 1.4933945525 0.7906903894 INPUT CARD> S 7 INPUT CARD> 1 4233.000000 0.1220000000E-02 INPUT CARD> 2 634.9000000 0.9342000000E-02 20000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- 120.0 MCSCF singlet state 2 start at state 1 opt geom Si3(CH3)4 using HWDZ ECP THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 *** WARNING! ATOM 8 SHELL 33 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 9 SHELL 35 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 10 SHELL 37 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 11 SHELL 39 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 12 SHELL 41 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 13 SHELL 43 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 14 SHELL 45 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 15 SHELL 47 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 16 SHELL 49 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 17 SHELL 51 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 18 SHELL 53 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 19 SHELL 55 TYPE S HAS NORMALIZATION 0.99999653 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z SI 14.0 -0.3558275732 1.0307217880 -1.5567782211 SI 14.0 -4.5338107869 0.9539852889 -0.3193609112 SI 14.0 2.7561102784 3.1677209890 1.0271023276 C 6.0 -7.0068511226 2.8221064958 1.4941881771 C 6.0 -6.0402774426 -2.2393187748 -1.0243929919 C 6.0 1.7405242682 6.5578726897 2.1219017350 C 6.0 5.6922110371 3.5576413805 -1.0436481145 H 1.0 -6.7122768632 2.2814237070 3.4582736197 H 1.0 -6.7747559740 4.8536044310 1.4035644389 H 1.0 -8.9264666054 2.3386521667 0.9729269934 H 1.0 -8.0332267580 -2.0984486480 -1.4865104825 H 1.0 -5.0775891546 -3.2214431184 -2.5360519174 H 1.0 -5.8761698251 -3.3966568181 0.6665016106 H 1.0 5.9420826385 1.9573010363 -2.3010397160 H 1.0 5.4675540055 5.2519806167 -2.1753223478 H 1.0 7.4138850768 3.7517520172 0.0544212963 H 1.0 2.8662800171 7.2503664712 3.6897198615 H 1.0 1.9349047658 7.7946952514 0.5023011928 H 1.0 -0.2109405470 6.5654646431 2.7454576558 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ SI SI SI C 1 SI 0.0000000 2.3061830 * 2.4207972 * 3.9865550 2 SI 2.3061830 * 0.0000000 4.0940860 1.9002375 * 3 SI 2.4207972 * 4.0940860 0.0000000 5.1754789 4 C 3.9865550 1.9002375 * 5.1754789 0.0000000 5 C 3.4817116 1.9053102 * 5.5707349 3.0350768 6 C 3.6844106 4.6353812 1.9603235 * 5.0443264 7 C 3.4792105 5.5971631 1.9124273 * 6.8639778 8 H 4.3353619 2.4121621 * 5.1942048 1.0892241 * 9 H 4.2525805 2.5487088 * 5.1256857 1.0830779 * 10 H 4.7792043 2.5313671 * 6.1977680 1.0832460 * 11 H 4.3873582 2.5337316 * 6.4910139 3.0924004 12 H 3.4021988 2.5181063 * 5.6719392 3.9772653 13 H 3.9251554 2.4651902 * 5.7419352 3.3733347 14 H 3.3915328 5.6668444 2.5207988 * 7.1551834 15 H 3.8201099 5.8436278 2.4793289 * 6.9999646 16 H 4.4390498 6.4964918 2.5368554 * 7.6848271 17 H 4.6311838 5.5621158 2.5799583 * 5.8427630 18 H 3.9329869 5.0010672 2.5022131 * 5.4396095 19 H 3.7104196 4.0842413 2.5543862 * 4.1587678 C C C H 1 SI 3.4817116 3.6844106 3.4792105 4.3353619 2 SI 1.9053102 * 4.6353812 5.5971631 2.4121621 * 3 SI 5.5707349 1.9603235 * 1.9124273 * 5.1942048 4 C 3.0350768 5.0443264 6.8639778 1.0892241 * 5 C 0.0000000 6.4340343 6.9250765 3.3876850 6 C 6.4340343 0.0000000 3.1144193 5.0625354 7 C 6.9250765 3.1144193 0.0000000 7.0156880 8 H 3.3876850 5.0625354 7.0156880 0.0000000 9 H 3.9862187 4.6111516 6.7580231 1.7424198 * 10 H 3.0526324 6.1006279 7.8357240 1.7616802 * 11 H 1.0851675 * 7.1679348 7.8592197 3.5647494 12 H 1.0814459 * 6.7730186 6.7803250 4.3920336 13 H 1.0877762 * 6.6773882 7.1998121 3.3773643 14 H 6.7523182 4.0433008 1.0850790 * 7.3593234 15 H 7.2917935 3.0884300 1.0847414 * 7.2732500 16 H 7.8144853 3.5235342 1.0854710 * 7.7284617 17 H 7.3249248 1.0851266 * 3.5112367 5.7115047 18 H 6.8306056 1.0832789 * 3.1064073 5.6477788 19 H 5.9333291 1.0841155 * 4.0388228 4.1373569 H H H H 1 SI 4.2525805 4.7792043 4.3873582 3.4021988 2 SI 2.5487088 * 2.5313671 * 2.5337316 * 2.5181063 * 3 SI 5.1256857 6.1977680 6.4910139 5.6719392 4 C 1.0830779 * 1.0832460 * 3.0924004 3.9772653 5 C 3.9862187 3.0526324 1.0851675 * 1.0814459 * 6 C 4.6111516 6.1006279 7.1679348 6.7730186 7 C 6.7580231 7.8357240 7.8592197 6.7803250 8 H 1.7424198 * 1.7616802 * 3.5647494 4.3920336 9 H 0.0000000 1.7662389 * 4.0393706 4.8386408 10 H 1.7662389 * 0.0000000 2.7258831 * 4.0315337 11 H 4.0393706 2.7258831 * 0.0000000 1.7629187 * 12 H 4.8386408 4.0315337 1.7629187 * 0.0000000 13 H 4.4089558 3.4413604 1.7529830 * 1.7490713 * 14 H 7.1748054 8.0591114 7.7125989 6.4444097 15 H 6.7527929 7.9480025 8.1427011 7.1611014 16 H 7.5646772 8.6928151 8.7788031 7.6935335 17 H 5.3945085 6.9112812 8.0774180 7.6962839 18 H 4.8879619 6.4368335 7.5059892 7.0949619 19 H 3.6591685 5.2109372 6.5703511 6.4238320 H H H H 1 SI 3.9251554 3.3915328 3.8201099 4.4390498 2 SI 2.4651902 * 5.6668444 5.8436278 6.4964918 3 SI 5.7419352 2.5207988 * 2.4793289 * 2.5368554 * 4 C 3.3733347 7.1551834 6.9999646 7.6848271 5 C 1.0877762 * 6.7523182 7.2917935 7.8144853 6 C 6.6773882 4.0433008 3.0884300 3.5235342 7 C 7.1998121 1.0850790 * 1.0847414 * 1.0854710 * 8 H 3.3773643 7.3593234 7.2732500 7.7284617 9 H 4.4089558 7.1748054 6.7527929 7.5646772 10 H 3.4413604 8.0591114 7.9480025 8.6928151 11 H 1.7529830 * 7.7125989 8.1427011 8.7788031 12 H 1.7490713 * 6.4444097 7.1611014 7.6935335 13 H 0.0000000 7.0430740 7.6968456 7.9921525 14 H 7.0430740 0.0000000 1.7627160 * 1.7498455 * 15 H 7.6968456 1.7627160 * 0.0000000 1.7559316 * 16 H 7.9921525 1.7498455 * 1.7559316 * 0.0000000 17 H 7.4636391 4.5326218 3.5560905 3.5943724 18 H 7.2225660 4.0297939 2.7042291 * 3.6110371 19 H 6.1635122 4.8661870 4.0365027 4.5304688 H H H 1 SI 4.6311838 3.9329869 3.7104196 2 SI 5.5621158 5.0010672 4.0842413 3 SI 2.5799583 * 2.5022131 * 2.5543862 * 4 C 5.8427630 5.4396095 4.1587678 5 C 7.3249248 6.8306056 5.9333291 6 C 1.0851266 * 1.0832789 * 1.0841155 * 7 C 3.5112367 3.1064073 4.0388228 8 H 5.7115047 5.6477788 4.1373569 9 H 5.3945085 4.8879619 3.6591685 10 H 6.9112812 6.4368335 5.2109372 11 H 8.0774180 7.5059892 6.5703511 12 H 7.6962839 7.0949619 6.4238320 13 H 7.4636391 7.2225660 6.1635122 14 H 4.5326218 4.0297939 4.8661870 15 H 3.5560905 2.7042291 * 4.0365027 16 H 3.5943724 3.6110371 4.5304688 17 H 0.0000000 1.7806945 * 1.7414682 * 18 H 1.7806945 * 0.0000000 1.7668032 * 19 H 1.7414682 * 1.7668032 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS SI 1 S 1 1.222000 -0.472767 ( -0.570734) 1 S 2 0.259500 0.332300 ( 1.282383) 2 S 3 0.093100 0.120122 ( 1.000000) 3 P 4 2.580000 -0.362264 ( -0.077725) 3 P 5 0.298400 0.320589 ( 1.019787) 4 P 6 0.088500 0.068805 ( 1.000000) SI 5 S 7 1.222000 -0.472767 ( -0.570734) 5 S 8 0.259500 0.332300 ( 1.282383) 6 S 9 0.093100 0.120122 ( 1.000000) 7 P 10 2.580000 -0.362264 ( -0.077725) 7 P 11 0.298400 0.320589 ( 1.019787) 8 P 12 0.088500 0.068805 ( 1.000000) SI 9 S 13 1.222000 -0.472767 ( -0.570734) 9 S 14 0.259500 0.332300 ( 1.282383) 10 S 15 0.093100 0.120122 ( 1.000000) 11 P 16 2.580000 -0.362264 ( -0.077725) 11 P 17 0.298400 0.320589 ( 1.019787) 12 P 18 0.088500 0.068805 ( 1.000000) C 13 S 19 4233.000000 0.456306 ( 0.001220) 13 S 20 634.900000 0.842129 ( 0.009342) 13 S 21 146.100000 1.361290 ( 0.045452) 13 S 22 42.500000 1.834726 ( 0.154657) 13 S 23 14.190000 1.869946 ( 0.358866) 13 S 24 5.148000 1.068413 ( 0.438632) 13 S 25 1.967000 0.172732 ( 0.145918) 14 S 26 5.148000 -0.410106 ( -0.168367) 14 S 27 0.496200 0.446679 ( 1.060091) 15 S 28 0.153300 0.174609 ( 1.000000) 16 P 29 18.160000 0.990652 ( 0.018539) 16 P 30 3.986000 0.926729 ( 0.115436) 16 P 31 1.143000 0.650574 ( 0.386188) 16 P 32 0.359400 0.253904 ( 0.640114) 17 P 33 0.114600 0.095043 ( 1.000000) C 18 S 34 4233.000000 0.456306 ( 0.001220) 18 S 35 634.900000 0.842129 ( 0.009342) 18 S 36 146.100000 1.361290 ( 0.045452) 18 S 37 42.500000 1.834726 ( 0.154657) 18 S 38 14.190000 1.869946 ( 0.358866) 18 S 39 5.148000 1.068413 ( 0.438632) 18 S 40 1.967000 0.172732 ( 0.145918) 19 S 41 5.148000 -0.410106 ( -0.168367) 19 S 42 0.496200 0.446679 ( 1.060091) 20 S 43 0.153300 0.174609 ( 1.000000) 21 P 44 18.160000 0.990652 ( 0.018539) 21 P 45 3.986000 0.926729 ( 0.115436) 21 P 46 1.143000 0.650574 ( 0.386188) 21 P 47 0.359400 0.253904 ( 0.640114) 22 P 48 0.114600 0.095043 ( 1.000000) C 23 S 49 4233.000000 0.456306 ( 0.001220) 23 S 50 634.900000 0.842129 ( 0.009342) 23 S 51 146.100000 1.361290 ( 0.045452) 23 S 52 42.500000 1.834726 ( 0.154657) 23 S 53 14.190000 1.869946 ( 0.358866) 23 S 54 5.148000 1.068413 ( 0.438632) 23 S 55 1.967000 0.172732 ( 0.145918) 24 S 56 5.148000 -0.410106 ( -0.168367) 24 S 57 0.496200 0.446679 ( 1.060091) 25 S 58 0.153300 0.174609 ( 1.000000) 26 P 59 18.160000 0.990652 ( 0.018539) 26 P 60 3.986000 0.926729 ( 0.115436) 26 P 61 1.143000 0.650574 ( 0.386188) 26 P 62 0.359400 0.253904 ( 0.640114) 27 P 63 0.114600 0.095043 ( 1.000000) C 28 S 64 4233.000000 0.456306 ( 0.001220) 28 S 65 634.900000 0.842129 ( 0.009342) 28 S 66 146.100000 1.361290 ( 0.045452) 28 S 67 42.500000 1.834726 ( 0.154657) 28 S 68 14.190000 1.869946 ( 0.358866) 28 S 69 5.148000 1.068413 ( 0.438632) 28 S 70 1.967000 0.172732 ( 0.145918) 29 S 71 5.148000 -0.410106 ( -0.168367) 29 S 72 0.496200 0.446679 ( 1.060091) 30 S 73 0.153300 0.174609 ( 1.000000) 31 P 74 18.160000 0.990652 ( 0.018539) 31 P 75 3.986000 0.926729 ( 0.115436) 31 P 76 1.143000 0.650574 ( 0.386188) 31 P 77 0.359400 0.253904 ( 0.640114) 32 P 78 0.114600 0.095043 ( 1.000000) H 33 S 79 19.238400 0.214921 ( 0.032828) 33 S 80 2.898700 0.366063 ( 0.231204) 33 S 81 0.653500 0.423336 ( 0.817226) 34 S 82 0.177600 0.194981 ( 1.000000) H 35 S 83 19.238400 0.214921 ( 0.032828) 35 S 84 2.898700 0.366063 ( 0.231204) 35 S 85 0.653500 0.423336 ( 0.817226) 36 S 86 0.177600 0.194981 ( 1.000000) H 37 S 87 19.238400 0.214921 ( 0.032828) 37 S 88 2.898700 0.366063 ( 0.231204) 37 S 89 0.653500 0.423336 ( 0.817226) 38 S 90 0.177600 0.194981 ( 1.000000) H 39 S 91 19.238400 0.214921 ( 0.032828) 39 S 92 2.898700 0.366063 ( 0.231204) 39 S 93 0.653500 0.423336 ( 0.817226) 40 S 94 0.177600 0.194981 ( 1.000000) H 41 S 95 19.238400 0.214921 ( 0.032828) 41 S 96 2.898700 0.366063 ( 0.231204) 41 S 97 0.653500 0.423336 ( 0.817226) 42 S 98 0.177600 0.194981 ( 1.000000) H 43 S 99 19.238400 0.214921 ( 0.032828) 43 S 100 2.898700 0.366063 ( 0.231204) 43 S 101 0.653500 0.423336 ( 0.817226) 44 S 102 0.177600 0.194981 ( 1.000000) H 45 S 103 19.238400 0.214921 ( 0.032828) 45 S 104 2.898700 0.366063 ( 0.231204) 45 S 105 0.653500 0.423336 ( 0.817226) 46 S 106 0.177600 0.194981 ( 1.000000) H 47 S 107 19.238400 0.214921 ( 0.032828) 47 S 108 2.898700 0.366063 ( 0.231204) 47 S 109 0.653500 0.423336 ( 0.817226) 48 S 110 0.177600 0.194981 ( 1.000000) H 49 S 111 19.238400 0.214921 ( 0.032828) 49 S 112 2.898700 0.366063 ( 0.231204) 49 S 113 0.653500 0.423336 ( 0.817226) 50 S 114 0.177600 0.194981 ( 1.000000) H 51 S 115 19.238400 0.214921 ( 0.032828) 51 S 116 2.898700 0.366063 ( 0.231204) 51 S 117 0.653500 0.423336 ( 0.817226) 52 S 118 0.177600 0.194981 ( 1.000000) H 53 S 119 19.238400 0.214921 ( 0.032828) 53 S 120 2.898700 0.366063 ( 0.231204) 53 S 121 0.653500 0.423336 ( 0.817226) 54 S 122 0.177600 0.194981 ( 1.000000) H 55 S 123 19.238400 0.214921 ( 0.032828) 55 S 124 2.898700 0.366063 ( 0.231204) 55 S 125 0.653500 0.423336 ( 0.817226) 56 S 126 0.177600 0.194981 ( 1.000000) TOTAL NUMBER OF SHELLS = 56 TOTAL NUMBER OF BASIS FUNCTIONS = 84 NUMBER OF ELECTRONS = 78 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 39 NUMBER OF OCCUPIED ORBITALS (BETA ) = 39 TOTAL NUMBER OF ATOMS = 19 THE NUCLEAR REPULSION ENERGY IS 453.7148193584 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 2 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =READ NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=HONDO GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 20000000 TIMLIM= 3600000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=LOOP PC GAMESS IS RUNNING IN SMP MODE USING 2 WORKING THREADS IF POSSIBLE. -------------- ECP POTENTIALS -------------- PARAMETERS FOR "SI-ECP " ON ATOM 1 WITH ZCORE 10 AND LMAX 2 ARE FOR L= 2 COEFF N ZETA 1 -10.00000 1 505.31377 2 -84.92361 2 103.22210 3 -30.32994 2 23.45692 4 -12.10490 2 6.75057 5 -1.89454 2 2.16031 FOR L= 0 COEFF N ZETA 1 3.00000 0 689.49107 2 60.52068 1 114.17285 3 201.30861 2 35.74243 4 65.93997 2 9.45296 5 19.03008 2 2.25436 FOR L= 1 COEFF N ZETA 1 5.00000 0 88.93794 2 6.64138 1 76.77735 3 247.59724 2 56.14810 4 129.37154 2 21.18740 5 47.46171 2 6.82773 6 11.73766 2 2.10012 PARAMETERS FOR "SI-ECP " ON ATOM 2 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SI-ECP " ON ATOM 3 ARE THE SAME AS ATOM 1 THE ECP RUN REMOVES 30 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. THE ADJUSTED NUCLEAR REPULSION ENERGY= 171.9211726550 ECP ANGULAR INTS......... 0.00 SECONDS ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F SECULAR EQUATION METHOD CISTEP = GUGA --- GENERAL INPUT OPTIONS: MAXIT = 60 MICIT = 5 ACURCY= 1.000E-05 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 --- INPUT FOR SOSCF CONVERGER: FORS = T NOFO = 0 ----------------------- MCQDPT INPUT PARAMETERS ----------------------- *** INPUT PARAMETERS *** # OF ELECTRONS = 48 SPIN MULTIPLICITY = 1 SPATIAL STATE SYMMETRY = 1 (A ) # OF STATES = 2 ( = DIMENSION OF EFFECTIVE HAMILTONIAN ) # OF FROZEN CORE ORBITALS = 4 # OF DOUBLY OCCUPIED ORBITALS = 16 # OF ACTIVE ORBITALS = 10 # OF EXTERNAL ORBITALS = 54 # OF FROZEN VIRTUAL ORBITALS = 0 *** IFORB INORB IROT ISELCT LENGTH MAXCSF MAXERI 1 2 0 0 4096 4096 4096 MAXROW MDI MXBASE MXTRFR NSOLUT NSTCI NSTOP 200 100 100 80 2 2 100 GENZRO THRCON THRENE THRERI THRGEN THRWGT 1.000D-12 1.000D-06-1.000D+00 1.000D-12 1.000D-12 1.000D-06 *** WEIGHTS OF STATES IN COMPUTING AVERAGED DENSITY MATRIX ----------------------------------------------------------------------- 1 2 1 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- *** SELECTED STATES ----------------------------------------------------------------------- 1. 2. 1. 1 1 ----------------------------------------------------------------------- ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 84 ..... DONE SETTING UP THE RUN ..... CPU TIME: STEP = 0.11 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.16 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 68.95%, TOTAL = 98.50% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.06 TIME TO DO ECP INTEGRALS= 0.91 TIME TO DO DIPOLE INTEGRALS= 0.02 ...... END OF ONE-ELECTRON INTEGRALS ...... CPU TIME: STEP = 0.98 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.99 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 99.27%, TOTAL = 99.16% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 84 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 1.0E-08 TOLE = 1.0E-05 INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 24 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A 45=A 46=A 47=A 48=A 49=A 50=A 51=A 52=A 53=A 54=A 55=A 56=A 57=A 58=A 59=A 60=A 61=A 62=A 63=A 64=A 65=A 66=A 67=A 68=A 69=A 70=A 71=A 72=A 73=A 74=A 75=A 76=A 77=A 78=A 79=A 80=A 81=A 82=A 83=A 84=A ...... END OF INITIAL ORBITAL SELECTION ...... CPU TIME: STEP = 0.05 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 160.31%, TOTAL = 100.68% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 36244 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 3419 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 139 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 508 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1013 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3572 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC = 3263 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 730 II,JST,KST,LST = 11 1 1 1 NREC = 3 INTLOC = 3655 II,JST,KST,LST = 12 1 1 1 NREC = 6 INTLOC = 664 II,JST,KST,LST = 13 1 1 1 NREC = 9 INTLOC = 3583 II,JST,KST,LST = 14 1 1 1 NREC = 10 INTLOC = 4623 II,JST,KST,LST = 15 1 1 1 NREC = 12 INTLOC = 2375 II,JST,KST,LST = 16 1 1 1 NREC = 14 INTLOC = 1956 II,JST,KST,LST = 17 1 1 1 NREC = 21 INTLOC = 171 II,JST,KST,LST = 18 1 1 1 NREC = 30 INTLOC = 2245 II,JST,KST,LST = 19 1 1 1 NREC = 33 INTLOC = 2407 II,JST,KST,LST = 20 1 1 1 NREC = 37 INTLOC = 454 II,JST,KST,LST = 21 1 1 1 NREC = 41 INTLOC = 2724 II,JST,KST,LST = 22 1 1 1 NREC = 56 INTLOC = 1204 II,JST,KST,LST = 23 1 1 1 NREC = 75 INTLOC = 4929 II,JST,KST,LST = 24 1 1 1 NREC = 80 INTLOC = 547 II,JST,KST,LST = 25 1 1 1 NREC = 85 INTLOC = 4063 II,JST,KST,LST = 26 1 1 1 NREC = 93 INTLOC = 2591 II,JST,KST,LST = 27 1 1 1 NREC = 115 INTLOC = 3734 II,JST,KST,LST = 28 1 1 1 NREC = 148 INTLOC = 4003 II,JST,KST,LST = 29 1 1 1 NREC = 155 INTLOC = 545 II,JST,KST,LST = 30 1 1 1 NREC = 163 INTLOC = 1379 II,JST,KST,LST = 31 1 1 1 NREC = 174 INTLOC = 1712 II,JST,KST,LST = 32 1 1 1 NREC = 204 INTLOC = 4469 II,JST,KST,LST = 33 1 1 1 NREC = 251 INTLOC = 2746 II,JST,KST,LST = 34 1 1 1 NREC = 264 INTLOC = 3092 II,JST,KST,LST = 35 1 1 1 NREC = 282 INTLOC = 2854 II,JST,KST,LST = 36 1 1 1 NREC = 297 INTLOC = 666 II,JST,KST,LST = 37 1 1 1 NREC = 317 INTLOC = 509 II,JST,KST,LST = 38 1 1 1 NREC = 331 INTLOC = 4037 II,JST,KST,LST = 39 1 1 1 NREC = 351 INTLOC = 1188 II,JST,KST,LST = 40 1 1 1 NREC = 366 INTLOC = 1999 II,JST,KST,LST = 41 1 1 1 NREC = 386 INTLOC = 3038 II,JST,KST,LST = 42 1 1 1 NREC = 403 INTLOC = 4140 II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 1500 II,JST,KST,LST = 44 1 1 1 NREC = 446 INTLOC = 3876 II,JST,KST,LST = 45 1 1 1 NREC = 472 INTLOC = 1688 II,JST,KST,LST = 46 1 1 1 NREC = 488 INTLOC = 3061 II,JST,KST,LST = 47 1 1 1 NREC = 511 INTLOC = 1287 II,JST,KST,LST = 48 1 1 1 NREC = 529 INTLOC = 2232 II,JST,KST,LST = 49 1 1 1 NREC = 553 INTLOC = 4076 II,JST,KST,LST = 50 1 1 1 NREC = 572 INTLOC = 827 II,JST,KST,LST = 51 1 1 1 NREC = 595 INTLOC = 4153 II,JST,KST,LST = 52 1 1 1 NREC = 616 INTLOC = 3457 II,JST,KST,LST = 53 1 1 1 NREC = 647 INTLOC = 519 II,JST,KST,LST = 54 1 1 1 NREC = 672 INTLOC = 2213 II,JST,KST,LST = 55 1 1 1 NREC = 707 INTLOC = 1330 II,JST,KST,LST = 56 1 1 1 NREC = 737 INTLOC = 4438 SCHWARZ INEQUALITY TEST SKIPPED 565764 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 3891183 779 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU TIME: STEP = 5.13 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 5.14 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 99.63%, TOTAL = 99.83% ------------------- --------------------------------------- -MC QDPT2 (MR MP2)- PROGRAM WRITTEN BY H.NAKANO AND K.HIRAO COMPLETELY REDESIGNED BY ALEX GRANOVSKY ------------------- --------------------------------------- ********** ROUTINE MQMOSY ********************************************** THE SYMMETRY OF EACH ORBITAL IS 1= 1,A 2= 1,A 3= 1,A 4= 1,A 5= 1,A 6= 1,A 7= 1,A 8= 1,A 9= 1,A 10= 1,A 11= 1,A 12= 1,A 13= 1,A 14= 1,A 15= 1,A 16= 1,A 17= 1,A 18= 1,A 19= 1,A 20= 1,A 21= 1,A 22= 1,A 23= 1,A 24= 1,A 25= 1,A 26= 1,A 27= 1,A 28= 1,A 29= 1,A 30= 1,A 31= 1,A 32= 1,A 33= 1,A 34= 1,A 35= 1,A 36= 1,A 37= 1,A 38= 1,A 39= 1,A 40= 1,A 41= 1,A 42= 1,A 43= 1,A 44= 1,A 45= 1,A 46= 1,A 47= 1,A 48= 1,A 49= 1,A 50= 1,A 51= 1,A 52= 1,A 53= 1,A 54= 1,A 55= 1,A 56= 1,A 57= 1,A 58= 1,A 59= 1,A 60= 1,A 61= 1,A 62= 1,A 63= 1,A 64= 1,A 65= 1,A 66= 1,A 67= 1,A 68= 1,A 69= 1,A 70= 1,A 71= 1,A 72= 1,A 73= 1,A 74= 1,A 75= 1,A 76= 1,A 77= 1,A 78= 1,A 79= 1,A 80= 1,A 81= 1,A 82= 1,A 83= 1,A 84= 1,A *** SYMMETRY OF ACTIVE ORBITALS *** ----------------------------------------------------------------------- 1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 1. 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------- CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.54% ***** CPU TIME FOR MQMOSY = 0.000 SEC. ********** ROUTINE MQSORD ********************************************** ### RESULTS ### ORBITALS ARE ARRANGED IN THE ORDER WITH THE SAME SYMMETRIES REPEATED. SYM. 1 2 3 4 5 6 7 8 ----------------------------------------------------------------------- FZC / 1- 4/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ DOC / 5- 20/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ ACT / 21- 30/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ EXT / 31- 84/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ ----------------------------------------------------------------------- CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 99.53% ***** CPU TIME FOR MQSORD = 0.000 SEC. ********** ROUTINE MQCONF ********************************************** ### RESULTS ### NUMBER OF ORBITAL CONFIGURATIONS = 6765 MAXIMUM NUMBER OF SPIN FUNCTIONS = 14 NUMBER OF CSFS = 13860 CPU TIME: STEP = 0.05 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.07 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 65.40%, TOTAL = 99.15% ***** CPU TIME FOR MQCONF = 0.047 SEC. ********** ROUTINE MQCIG1 ********************************************** CPU TIME: STEP = 0.84 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 1.04 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 80.86%, TOTAL = 96.59% ***** CPU TIME FOR MQCIG1 = 0.844 SEC. ********** ROUTINE MQPTG1 ********************************************** CPU TIME: STEP = 1.08 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 3.48 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 30.95%, TOTAL = 75.69% ***** CPU TIME FOR MQPTG1 = 1.078 SEC. ********** ROUTINE MQSYM ********************************************** ### RESULTS ### # OF SYMMETRY ADAPTED CSFS = 13860 CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 75.64% ***** CPU TIME FOR MQSYM = 0.000 SEC. ********** ROUTINE MQTRF ********************************************** CPU TIME FOR MQHTRN = 0.000 SEC. NREAD FOR SUB.MQORD1 = 1 CPU TIME FOR MQORD1 = 1.203 SEC. CPU TIME FOR MQTRF1 = 1.063 SEC. NREAD FOR SUB.MQORD2 = 1 CPU TIME FOR MQORD2 = 0.047 SEC. CPU TIME FOR MQTRF2 = 0.000 SEC. CPU TIME: STEP = 2.31 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 7.62 , TOTAL = 18.6 SECONDS ( 0.3 MIN) CPU UTILIZATION: STEP = 30.34%, TOTAL = 57.04% ***** CPU TIME FOR MQTRF = 2.313 SEC. ********** ROUTINE MQCACI ********************************************** ########################## ### CAS-CI RESULTS ### ########################## *** NUMBER OF FILE-READ *** NREAD = 20 *** CAS-CI ENERGIES *** ENERGY DIF-ENE DIF-VEC 1 -169.633200773207 -2.4158D-13 2.4810D-07 2 -169.629878542726 -2.8422D-14 3.9075D-07 *** EIGENVECTORS *** ....................................................................... 1 2 3 4 5 ....................................................................... 1 LABEL 30 150 3 51 46 VALUE 8.523D-01 -1.988D-01 -1.910D-01 -1.772D-01 -1.769D-01 2 LABEL 1 14 46 3 30 VALUE -8.459D-01 2.648D-01 2.273D-01 -1.744D-01 -1.350D-01 ....................................................................... 6 7 8 9 10 ....................................................................... 1 LABEL 117 1 17 208 33 VALUE 1.546D-01 -1.043D-01 9.374D-02 7.330D-02 -7.099D-02 2 LABEL 33 147 6 8589 17 VALUE -1.104D-01 9.400D-02 -6.412D-02 6.134D-02 5.908D-02 ....................................................................... CPU TIME: STEP = 2.91 , TOTAL = 13.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 2.94 , TOTAL = 21.5 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 98.76%, TOTAL = 62.75% ***** CPU TIME FOR MQCACI = 2.906 SEC. ********** ROUTINE MQFORB ********************************************** ### RESULTS ### *** ONE PARTICLE DENSITY MATRIX *** ----------------------------------------------------------------------- 1 2 3 4 5 1 1.975171D+00 2 3.205686D-09 1.957785D+00 3 -1.750392D-08-2.365171D-07 1.420789D+00 4 1.535182D-08-1.604879D-08 1.290876D-06 1.740582D+00 5 1.122656D-07-1.738788D-08-4.174994D-07-3.704619D-07 1.196053D-02 6 3.277476D-07 2.133587D-07-2.224026D-06 7.790151D-07-6.306502D-08 7 -7.236757D-08-8.414861D-08-9.543913D-08 5.281467D-08 4.254416D-09 8 -1.512224D-07 5.617975D-07-1.322591D-07-2.281382D-07-1.125776D-08 9 -4.614513D-08-4.094224D-07-2.526850D-06-4.800413D-07 5.921265D-08 10 -1.098837D-08 3.016346D-08-2.101660D-07-7.351707D-08-1.540580D-08 ----------------------------------------------------------------------- 6 7 8 9 10 6 6.843948D-01 7 -1.786455D-07 1.721188D-02 8 1.849621D-07-2.328068D-09 3.976598D-02 9 -1.795687D-06-8.489502D-08-1.185013D-07 1.267817D-01 10 -1.298860D-07 1.165999D-08-2.288656D-09-7.186503D-08 2.555939D-02 ----------------------------------------------------------------------- CPU TIME: STEP = 0.28 , TOTAL = 13.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.25 , TOTAL = 21.8 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 111.75%, TOTAL = 63.32% ***** CPU TIME FOR MQFORB = 0.281 SEC. ********** ROUTINE MQMXOL ********************************************** ### RESULTS ### *** MATRIX LORDER *** ----------------------------------------------------------------------- 1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 1. 1 2 3 4 5 6 7 8 9 10 ----------------------------------------------------------------------- 11. 12. 13. 14. 15. 16. 17. 18. 19. 20. 1. 11 12 13 14 15 16 17 18 19 20 ----------------------------------------------------------------------- 21. 22. 23. 24. 25. 26. 27. 28. 29. 30. 1. 21 22 24 23 29 25 27 28 26 30 ----------------------------------------------------------------------- 31. 32. 33. 34. 35. 36. 37. 38. 39. 40. 1. 31 32 33 34 35 36 37 38 39 40 ----------------------------------------------------------------------- 41. 42. 43. 44. 45. 46. 47. 48. 49. 50. 1. 41 42 43 44 45 46 47 48 49 50 ----------------------------------------------------------------------- 51. 52. 53. 54. 55. 56. 57. 58. 59. 60. 1. 51 52 53 54 55 56 57 58 59 60 ----------------------------------------------------------------------- 61. 62. 63. 64. 65. 66. 67. 68. 69. 70. 1. 61 62 63 64 65 66 67 68 69 70 ----------------------------------------------------------------------- 71. 72. 73. 74. 75. 76. 77. 78. 79. 80. 1. 71 72 73 74 75 76 77 78 79 80 ----------------------------------------------------------------------- 81. 82. 83. 84. 1. 81 82 83 84 ----------------------------------------------------------------------- *** OVERLAP *** ----------------------------------------------------------------------- 1 2 3 4 5 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 6 7 8 9 10 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 11 12 13 14 15 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 16 17 18 19 20 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 21 22 23 24 25 1 9.920995D-01 9.946486D-01 9.788173D-01 9.709661D-01 6.340975D-01 ----------------------------------------------------------------------- 26 27 28 29 30 1 9.974592D-01 5.540938D-01 7.756346D-01 9.922236D-01 7.401708D-01 ----------------------------------------------------------------------- 31 32 33 34 35 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 36 37 38 39 40 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 41 42 43 44 45 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 46 47 48 49 50 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 51 52 53 54 55 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 56 57 58 59 60 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 61 62 63 64 65 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 66 67 68 69 70 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 71 72 73 74 75 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 76 77 78 79 80 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- 81 82 83 84 1 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 ----------------------------------------------------------------------- CPU TIME: STEP = 0.02 , TOTAL = 13.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 21.8 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 112.21%, TOTAL = 63.35% ***** CPU TIME FOR MQMXOL = 0.016 SEC. ********** ROUTINE MQMOSY ********************************************** CPU TIME: STEP = 0.00 , TOTAL = 13.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 21.8 SECONDS ( 0.4 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 63.35% ***** CPU TIME FOR MQMOSY = 0.000 SEC. ********** ROUTINE MQTRF ********************************************** CPU TIME FOR MQHTRN = 0.000 SEC. CPU TIME FOR MQTRF1 = 3.828 SEC. NREAD FOR SUB.MQORD2 = 1 CPU TIME FOR MQORD2 = 0.672 SEC. CPU TIME FOR MQTRF2 = 2.156 SEC. CPU TIME: STEP = 6.81 , TOTAL = 20.6 SECONDS ( 0.3 MIN) WALL CLOCK TIME: STEP = 8.78 , TOTAL = 30.6 SECONDS ( 0.5 MIN) CPU UTILIZATION: STEP = 77.63%, TOTAL = 67.45% ***** CPU TIME FOR MQTRF = 6.813 SEC. ********** ROUTINE MQCACI ********************************************** ########################## ### CAS-CI RESULTS ### ########################## *** NUMBER OF FILE-READ *** NREAD = 19 *** CAS-CI ENERGIES *** ENERGY DIF-ENE DIF-VEC 1 -169.633200773207 -7.1587D-13 4.4672D-07 2 -169.629878542726 -1.8829D-13 2.1635D-07 *** EIGENVECTORS *** ....................................................................... 1 2 3 4 5 ....................................................................... 1 LABEL 30 3 150 117 46 VALUE 7.961D-01 -3.536D-01 -2.266D-01 1.333D-01 -1.328D-01 2 LABEL 1 46 14 147 33 VALUE 8.571D-01 -2.620D-01 -1.931D-01 -1.705D-01 1.361D-01 ....................................................................... 6 7 8 9 10 ....................................................................... 1 LABEL 17 14 147 208 51 VALUE 1.192D-01 1.184D-01 -1.151D-01 1.025D-01 -8.170D-02 2 LABEL 3 30 6 17 26 VALUE 8.755D-02 8.176D-02 6.822D-02 -6.212D-02 -5.649D-02 ....................................................................... CPU TIME: STEP = 2.61 , TOTAL = 23.2 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 2.62 , TOTAL = 33.2 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 99.64%, TOTAL = 69.99% ***** CPU TIME FOR MQCACI = 2.609 SEC. ********** ROUTINE MQORB2 ********************************************** ### RESULTS ### *** ONE PARTICLE DENSITY MATRIX *** ----------------------------------------------------------------------- 1 2 3 4 5 1 1.971989D+00 2 3.119776D-03 1.956031D+00 3 3.334810D-03 1.186719D-02 1.431178D+00 4 2.673460D-02-1.437740D-02-6.088950D-02 1.730255D+00 5 -2.645811D-03 9.156719D-05-1.781323D-02-1.017405D-02 1.900122D-02 6 1.604589D-02-2.534766D-02 3.941713D-02-3.139903D-02 1.316557D-03 7 2.740188D-05 9.416869D-04 7.726575D-03-6.221013D-03 2.652779D-03 8 -4.525950D-03 2.956464D-03 1.806637D-03 1.934487D-03 1.116521D-03 9 2.627909D-03-5.450404D-03-1.574931D-02 3.449032D-02-3.004566D-03 10 8.178994D-05-4.528435D-04 3.064576D-03 4.425016D-03 5.291437D-03 ----------------------------------------------------------------------- 6 7 8 9 10 6 6.872501D-01 7 -6.264167D-03 2.559219D-02 8 -5.440518D-03-1.121031D-02 3.095562D-02 9 1.704094D-02 8.435391D-03 8.924712D-03 1.267189D-01 10 -3.670865D-03-3.311731D-04-2.211532D-04-1.525920D-03 2.102912D-02 ----------------------------------------------------------------------- *** ORBITAL ENERGIES *** ----------------------------------------------------------------------- 1 2 3 4 5 1 -1.121668D+01-1.120853D+01-1.120516D+01-1.120451D+01-9.688890D-01 ----------------------------------------------------------------------- 6 7 8 9 10 1 -9.464299D-01-9.368803D-01-8.978398D-01-6.693561D-01-5.904452D-01 ----------------------------------------------------------------------- 11 12 13 14 15 1 -5.750234D-01-5.720365D-01-5.587042D-01-5.571107D-01-5.512627D-01 ----------------------------------------------------------------------- 16 17 18 19 20 1 -5.503228D-01-5.482857D-01-5.440029D-01-4.834825D-01-4.384042D-01 ----------------------------------------------------------------------- 21 22 23 24 25 1 -5.292003D-01-4.051024D-01-1.797047D-01-2.493702D-01 3.135470D-01 ----------------------------------------------------------------------- 26 27 28 29 30 1 -8.406163D-02 2.129508D-01 2.308796D-01 7.660492D-02 4.572745D-01 ----------------------------------------------------------------------- 31 32 33 34 35 1 2.135258D-01 2.251271D-01 2.810800D-01 2.894010D-01 2.936381D-01 ----------------------------------------------------------------------- 36 37 38 39 40 1 3.072286D-01 3.171988D-01 3.349982D-01 3.368801D-01 3.420301D-01 ----------------------------------------------------------------------- 41 42 43 44 45 1 3.728793D-01 3.762006D-01 3.944297D-01 4.090678D-01 4.104943D-01 ----------------------------------------------------------------------- 46 47 48 49 50 1 4.250584D-01 4.298674D-01 4.524294D-01 4.612793D-01 4.704664D-01 ----------------------------------------------------------------------- 51 52 53 54 55 1 4.849263D-01 5.065992D-01 5.110123D-01 5.163012D-01 5.278473D-01 ----------------------------------------------------------------------- 56 57 58 59 60 1 5.324933D-01 5.483117D-01 5.538904D-01 5.632131D-01 5.781988D-01 ----------------------------------------------------------------------- 61 62 63 64 65 1 5.870144D-01 6.356436D-01 6.615033D-01 7.020402D-01 7.322625D-01 ----------------------------------------------------------------------- 66 67 68 69 70 1 1.196394D+00 1.241547D+00 1.286693D+00 1.312264D+00 1.337217D+00 ----------------------------------------------------------------------- 71 72 73 74 75 1 1.359405D+00 1.383300D+00 1.397342D+00 1.400643D+00 1.413972D+00 ----------------------------------------------------------------------- 76 77 78 79 80 1 1.422403D+00 1.435994D+00 1.442888D+00 1.457243D+00 1.479079D+00 ----------------------------------------------------------------------- 81 82 83 84 1 1.495822D+00 6.784247D+00 9.342932D+00 1.134171D+01 ----------------------------------------------------------------------- CPU TIME: STEP = 0.25 , TOTAL = 23.5 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.19 , TOTAL = 33.4 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 133.63%, TOTAL = 70.35% ***** CPU TIME FOR MQORB2 = 0.250 SEC. ********** ROUTINE MQOCF1 ********************************************** ### RESULTS ### # OF OCF(OLD) ---> # OF OCF(NEW) 6765 6765 CPU TIME: STEP = 0.02 , TOTAL = 23.5 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 33.4 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 177.19%, TOTAL = 70.37% ***** CPU TIME FOR MQOCF1 = 0.016 SEC. ********** ROUTINE MQOCF2 ********************************************** ### RESULTS ### # OF OCF(OLD) ---> # OF OCF(NEW) 6765 6765 CPU TIME: STEP = 0.00 , TOTAL = 23.5 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 33.4 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 70.37% ***** CPU TIME FOR MQOCF2 = 0.000 SEC. ********** ROUTINE MQCOND ********************************************** ### RESULTS ### CONDENSED CSF LABELS ARE MADE. # OF CSF(OLD) ---> # OF CSF(NEW) 13860 13860 CPU TIME: STEP = 0.02 , TOTAL = 23.5 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 33.4 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 67.72%, TOTAL = 70.37% ***** CPU TIME FOR MQCOND = 0.016 SEC. ********** ROUTINE MQLPR1 ********************************************** *** FROZEN CORE ENERGY (INCLUDING DOC MOS) *** ECORE = -332.06209700 CPU TIME: STEP = 0.03 , TOTAL = 23.5 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 33.4 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 118.52%, TOTAL = 70.41% ***** CPU TIME FOR MQLPR1 = 0.031 SEC. ********** ROUTINE MQLPR2 ********************************************** NREAD FOR SUB.MQLPR2 = 1 CPU TIME: STEP = 0.17 , TOTAL = 23.7 SECONDS ( 0.4 MIN) WALL CLOCK TIME: STEP = 0.17 , TOTAL = 33.6 SECONDS ( 0.6 MIN) CPU UTILIZATION: STEP = 101.79%, TOTAL = 70.57% ***** CPU TIME FOR MQLPR2 = 0.172 SEC. ********** ROUTINE MQLMB1 ********************************************** CPU TIME FOR 0-BODY TERMS = 4.578 SEC. CPU TIME FOR 1-BODY TERMS = 22.703 SEC. CPU TIME: STEP = 27.28 , TOTAL = 51.0 SECONDS ( 0.8 MIN) WALL CLOCK TIME: STEP = 14.03 , TOTAL = 47.6 SECONDS ( 0.8 MIN) CPU UTILIZATION: STEP = 194.47%, TOTAL = 107.07% ***** CPU TIME FOR MQLMB1 = 27.281 SEC. ********** ROUTINE MQLMB2 ********************************************** CPU TIME: STEP = 153.50 , TOTAL = 204.5 SECONDS ( 3.4 MIN) WALL CLOCK TIME: STEP = 80.77 , TOTAL = 128.4 SECONDS ( 2.1 MIN) CPU UTILIZATION: STEP = 190.06%, TOTAL = 159.28% ***** CPU TIME FOR MQLMB2 = 153.500 SEC. ********** ROUTINE MQLMB3 ********************************************** CPU TIME: STEP = 350.02 , TOTAL = 554.5 SECONDS ( 9.2 MIN) WALL CLOCK TIME: STEP = 176.11 , TOTAL = 304.5 SECONDS ( 5.1 MIN) CPU UTILIZATION: STEP = 198.75%, TOTAL = 182.11% ***** CPU TIME FOR MQLMB3 = 350.016 SEC. ********** ROUTINE MQLMBR ********************************************** NREAD FOR SUB.MQLMBR = 1 CPU TIME FOR 0-BODY TERMS = 20.047 SEC. CPU TIME FOR 1-BODY TERMS = 54.844 SEC. CPU TIME FOR 2-BODY TERMS = 86.469 SEC. CPU TIME: STEP = 161.41 , TOTAL = 715.9 SECONDS ( 11.9 MIN) WALL CLOCK TIME: STEP = 80.93 , TOTAL = 385.4 SECONDS ( 6.4 MIN) CPU UTILIZATION: STEP = 199.44%, TOTAL = 185.75% ***** CPU TIME FOR MQLMBR = 161.406 SEC. ********** ROUTINE MQLMB1 ********************************************** CPU TIME FOR 1-BODY TERMS = 22.609 SEC. CPU TIME: STEP = 22.61 , TOTAL = 738.5 SECONDS ( 12.3 MIN) WALL CLOCK TIME: STEP = 11.67 , TOTAL = 397.1 SECONDS ( 6.6 MIN) CPU UTILIZATION: STEP = 193.74%, TOTAL = 185.98% ***** CPU TIME FOR MQLMB1 = 22.609 SEC. ********** ROUTINE MQLMB2 ********************************************** CPU TIME: STEP = 153.84 , TOTAL = 892.4 SECONDS ( 14.9 MIN) WALL CLOCK TIME: STEP = 80.76 , TOTAL = 477.9 SECONDS ( 8.0 MIN) CPU UTILIZATION: STEP = 190.50%, TOTAL = 186.74% ***** CPU TIME FOR MQLMB2 = 153.844 SEC. ********** ROUTINE MQLMB3 ********************************************** CPU TIME: STEP = 349.94 , TOTAL = 1242.3 SECONDS ( 20.7 MIN) WALL CLOCK TIME: STEP = 176.07 , TOTAL = 653.9 SECONDS ( 10.9 MIN) CPU UTILIZATION: STEP = 198.75%, TOTAL = 189.98% ***** CPU TIME FOR MQLMB3 = 349.938 SEC. ********** ROUTINE MQLMBR ********************************************** NREAD FOR SUB.MQLMBR = 1 CPU TIME FOR 1-BODY TERMS = 54.859 SEC. CPU TIME FOR 2-BODY TERMS = 86.484 SEC. CPU TIME: STEP = 141.38 , TOTAL = 1383.7 SECONDS ( 23.1 MIN) WALL CLOCK TIME: STEP = 70.88 , TOTAL = 724.8 SECONDS ( 12.1 MIN) CPU UTILIZATION: STEP = 199.46%, TOTAL = 190.90% ***** CPU TIME FOR MQLMBR = 141.375 SEC. ********** ROUTINE MQGETE ********************************************** ############################ ### MC-QDPT2 RESULTS ### ############################ *** EFFECTIVE HAMILTONIAN (0-2) *** ----------------------------------------------------------------------- 1 2 1 -1.700702D+02 2 -2.155346D-07-1.700640D+02 ----------------------------------------------------------------------- *** ZERO-TH ORDER ENERGIES *** ----------------------------------------------------------------------- STATE 0-TH 1 -112.94340359363880000000 2 -113.03907676386330000000 ----------------------------------------------------------------------- *** DIAGONAL ELEMENTS OF EFFECTIVE HAMILTONIAN *** ----------------------------------------------------------------------- STATE 2ND 1 -170.07024907714320000000 2 -170.06402413118740000000 ----------------------------------------------------------------------- *** MC-QDPT2 ENERGIES *** ----------------------------------------------------------------------- STATE 1ST ORDER 2ND ORDER 1 E(MCSCF)= -169.6332007732 E(MP2)= -170.0702490772 2 E(MCSCF)= -169.6298785427 E(MP2)= -170.0640241312 ----------------------------------------------------------------------- *** EIGENVECTORS *** FIRST ORDER ....................................................................... 1 2 3 4 5 ....................................................................... 1 LABEL 30 3 150 117 46 VALUE 7.961D-01 -3.536D-01 -2.266D-01 1.333D-01 -1.328D-01 2 LABEL 1 46 14 147 33 VALUE 8.571D-01 -2.620D-01 -1.931D-01 -1.705D-01 1.361D-01 ....................................................................... 6 7 8 9 10 ....................................................................... 1 LABEL 17 14 147 208 51 VALUE 1.192D-01 1.184D-01 -1.151D-01 1.025D-01 -8.170D-02 2 LABEL 3 30 6 17 26 VALUE 8.755D-02 8.176D-02 6.822D-02 -6.212D-02 -5.649D-02 ....................................................................... SECOND ORDER ....................................................................... 1 2 3 4 5 ....................................................................... 1 LABEL 30 3 150 117 46 VALUE -7.961D-01 3.536D-01 2.266D-01 -1.333D-01 1.328D-01 2 LABEL 1 46 14 147 33 VALUE -8.571D-01 2.620D-01 1.931D-01 1.704D-01 -1.361D-01 ....................................................................... 6 7 8 9 10 ....................................................................... 1 LABEL 17 14 147 208 51 VALUE -1.192D-01 -1.184D-01 1.151D-01 -1.025D-01 8.170D-02 2 LABEL 3 30 6 17 26 VALUE -8.756D-02 -8.173D-02 -6.822D-02 6.213D-02 5.649D-02 ....................................................................... EIGENVECTORS OF THE EFFECTIVE HAMILTONIAN 1 2 -170.070249-170.064024 1 -1.000000 0.000035 2 -0.000035 -1.000000 EIGENVALUES OF THE NON-SYMMETRIC EFFECTIVE HAMILTONIAN 1 -170.07024907566050000000 + I * 0.00000000000000000000 2 -170.06402413267010000000 + I * 0.00000000000000000000 OVERLAP NORM MATRIX OF NON-ORTHOGONAL EIGENVECTORS 1 2 1 1.0000000 0.0009785 2 0.0009785 1.0000000 ZERO-ORDER PROPERTIES FOR STATE # 1 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9706910 2 0.0036346 1.9572142 3 0.0273541 0.0024994 1.0766001 4 0.0330376 -0.0146104 -0.2745722 1.6869177 5 -0.0012451 -0.0114711 -0.0722251 -0.0318295 0.0164590 6 0.0333187 -0.0350687 0.1445762 -0.1229455 -0.0018420 7 -0.0006756 -0.0244141 0.0447240 0.0108788 0.0014250 8 -0.0142767 0.0368867 -0.0170436 -0.0385255 0.0009665 9 0.0063966 -0.0118833 0.1250672 0.0047647 -0.0018737 10 -0.0010930 0.0062542 0.0027861 0.0096632 0.0057656 6 7 8 9 10 6 1.0340220 7 -0.0035800 0.0187948 8 -0.0081409 -0.0097302 0.0309624 9 -0.0110349 0.0111357 0.0178411 0.1876923 10 -0.0016049 0.0001221 -0.0002927 -0.0049435 0.0206466 -------------------------------- ZERO-ORDER QDPT NATURAL ORBITALS -------------------------------- 1 2 3 4 5 1.9752 1.9602 1.8276 1.0799 0.9133 1 SI 1 S 0.099961 0.014483 -0.120542 -0.169922 -0.103433 2 SI 1 S 0.094659 0.087131 -0.188716 -0.277518 -0.174023 3 SI 1 X -0.071223 0.332245 -0.020039 -0.089444 -0.023874 4 SI 1 Y -0.022402 0.068307 -0.147227 0.269914 0.316364 5 SI 1 Z 0.013203 0.020259 0.275250 0.057667 0.149567 6 SI 1 X 0.005532 0.142982 0.004148 -0.098874 -0.009062 7 SI 1 Y 0.006399 0.033905 -0.164961 0.300717 0.303778 8 SI 1 Z 0.025320 0.008399 0.292877 0.004124 0.153287 9 SI 2 S 0.069581 -0.193582 0.039801 0.050401 0.037189 10 SI 2 S 0.090904 -0.267897 0.083808 0.094580 0.073687 11 SI 2 X 0.092704 -0.242289 0.117678 -0.002480 0.096044 12 SI 2 Y 0.016667 -0.047384 -0.076796 0.096657 -0.048536 13 SI 2 Z -0.016145 0.068626 0.187857 -0.192413 0.148622 14 SI 2 X 0.071362 -0.192588 0.108843 -0.028769 0.096670 15 SI 2 Y -0.002621 -0.035114 -0.120281 0.159310 -0.046219 16 SI 2 Z -0.020570 0.042813 0.264675 -0.250663 0.215717 17 SI 3 S -0.213316 0.068533 0.107346 0.167895 -0.086780 18 SI 3 S -0.180968 0.154080 0.131534 0.351236 -0.195754 19 SI 3 X 0.124591 -0.116030 -0.008162 -0.023815 -0.097784 20 SI 3 Y -0.188053 -0.172460 -0.121613 -0.201413 0.128248 21 SI 3 Z -0.108714 -0.116498 0.093690 0.157240 -0.252632 22 SI 3 X 0.039647 -0.090159 -0.029791 0.018797 -0.117308 23 SI 3 Y -0.043936 -0.067119 -0.120874 -0.201482 0.215151 24 SI 3 Z 0.010378 -0.085774 0.135681 0.188784 -0.254790 25 C 4 S 0.003986 -0.012475 0.003883 0.010446 0.010377 26 C 4 S -0.010929 0.028993 -0.006331 -0.014006 -0.012485 27 C 4 S -0.005077 0.034600 -0.027178 -0.080670 -0.088801 28 C 4 X -0.016822 0.052706 -0.021309 -0.038846 -0.047907 29 C 4 Y 0.005410 -0.021596 0.018720 0.009799 0.029149 30 C 4 Z 0.011322 -0.035242 -0.018127 0.060606 0.007307 31 C 4 X -0.015120 0.062093 -0.028680 -0.028690 -0.054750 32 C 4 Y -0.007474 0.015947 0.043990 -0.015576 0.040098 33 C 4 Z 0.000442 -0.009367 -0.049450 0.077079 -0.015593 34 C 5 S 0.006538 -0.017491 0.004771 -0.004666 -0.007381 35 C 5 S -0.009845 0.029538 -0.006348 0.004039 0.007859 36 C 5 S -0.042681 0.100778 -0.044088 0.052399 0.063745 37 C 5 X -0.018060 0.047620 -0.018046 0.021101 0.018274 38 C 5 Y -0.024517 0.067383 -0.006194 -0.006470 0.029051 39 C 5 Z -0.001426 0.005495 -0.031519 0.022045 -0.027784 40 C 5 X -0.024976 0.069022 -0.023346 0.005789 -0.001508 41 C 5 Y -0.015032 0.039939 -0.005540 0.002294 0.039425 42 C 5 Z 0.006186 -0.007023 -0.060782 0.047058 -0.045532 43 C 6 S 0.068390 0.026281 0.008562 0.023231 0.001593 44 C 6 S -0.121366 -0.042851 -0.018020 -0.040618 0.006799 45 C 6 S -0.272442 -0.131615 -0.036082 -0.144351 -0.044376 46 C 6 X -0.123326 -0.039623 -0.007514 -0.026750 0.025450 47 C 6 Y 0.411114 0.158273 0.049562 0.141632 -0.013286 48 C 6 Z 0.107169 0.044742 -0.003695 0.019038 0.030773 49 C 6 X -0.052516 -0.000358 0.016066 -0.021868 0.006495 50 C 6 Y 0.163081 0.086002 0.043096 0.094496 0.008327 51 C 6 Z 0.031979 0.035036 -0.014132 -0.021369 0.057352 52 C 7 S -0.019716 0.011191 0.001752 0.012591 -0.011669 53 C 7 S 0.026684 -0.014973 -0.010730 -0.017862 0.018737 54 C 7 S 0.131675 -0.086675 0.025656 -0.087699 0.077087 55 C 7 X -0.082700 0.049346 0.004138 0.052549 -0.033295 56 C 7 Y 0.004031 0.024934 0.009289 0.020758 -0.032058 57 C 7 Z 0.062282 -0.015750 -0.023827 -0.063760 0.059493 58 C 7 X -0.068595 0.046168 -0.003212 0.028279 0.002053 59 C 7 Y 0.008451 0.027170 0.018686 0.041923 -0.056568 60 C 7 Z 0.051397 -0.006108 0.000698 -0.063045 0.061798 61 H 8 S -0.000003 -0.001690 -0.028065 0.031882 -0.019169 62 H 8 S 0.008374 -0.020511 -0.023826 0.046694 -0.009702 63 H 9 S -0.004183 0.009710 0.011969 -0.015820 0.008861 64 H 9 S 0.006578 -0.011508 -0.002029 0.003464 0.011901 65 H 10 S 0.005659 -0.017587 0.018375 -0.001173 0.021468 66 H 10 S 0.006262 -0.009508 0.025999 0.004272 0.030676 67 H 11 S 0.006882 -0.018627 0.022791 -0.020592 0.005092 68 H 11 S 0.010114 -0.024566 0.035144 -0.039369 -0.003775 69 H 12 S -0.004512 0.012426 0.009468 -0.008283 0.013206 70 H 12 S 0.007538 -0.011263 -0.000953 -0.001870 0.005355 71 H 13 S 0.001698 -0.004525 -0.029473 0.028346 -0.025498 72 H 13 S 0.004423 -0.022400 -0.031448 0.038169 -0.027921 73 H 14 S -0.021518 -0.018307 -0.001757 -0.000129 -0.002858 74 H 14 S -0.027496 -0.007396 0.011505 0.009084 -0.029104 75 H 15 S 0.006030 0.007209 0.015784 0.028763 -0.035568 76 H 15 S -0.001195 0.011836 0.035525 0.043521 -0.050197 77 H 16 S -0.005058 0.020334 -0.014166 -0.009133 0.023720 78 H 16 S -0.016882 0.036467 -0.023371 0.004731 0.011805 79 H 17 S 0.030889 0.022993 -0.005483 0.004387 0.034924 80 H 17 S 0.075372 0.036965 -0.011273 0.037599 0.030606 81 H 18 S 0.035749 0.013358 0.017495 0.030155 -0.027028 82 H 18 S 0.079172 0.028820 0.028261 0.057619 -0.044379 83 H 19 S 0.035885 0.003509 -0.005295 -0.005459 -0.006949 84 H 19 S 0.082925 0.023230 0.013662 0.013072 -0.022027 6 7 8 9 10 0.1721 0.0318 0.0234 0.0118 0.0047 1 SI 1 S 0.044859 -0.154102 -0.069253 -0.201016 0.021565 2 SI 1 S 0.104757 -0.486278 -0.212154 -0.629085 0.237885 3 SI 1 X -0.017343 0.599317 0.161245 -0.230466 0.001182 4 SI 1 Y 0.196556 0.024666 -0.130087 -0.174744 -0.516512 5 SI 1 Z -0.415911 -0.129295 -0.087653 -0.273070 -0.417060 6 SI 1 X -0.054148 0.713633 0.145048 -0.379930 -0.508392 7 SI 1 Y 0.249941 0.032349 -0.172766 -0.222089 -0.086396 8 SI 1 Z -0.346932 -0.115531 -0.056247 -0.381252 0.155710 9 SI 2 S 0.000684 0.305360 0.095078 0.073045 -0.004376 10 SI 2 S 0.054937 1.024423 0.307096 0.093567 -0.064114 11 SI 2 X 0.101575 0.420841 0.133254 0.233103 -0.205091 12 SI 2 Y -0.133331 0.126399 0.041271 -0.067339 0.172926 13 SI 2 Z 0.342857 -0.077802 -0.036722 -0.016628 0.080552 14 SI 2 X 0.082962 0.375084 0.056015 -0.051673 -0.588267 15 SI 2 Y -0.197607 0.043493 0.049074 -0.509276 1.201933 16 SI 2 Z 0.521257 -0.133016 -0.019689 -0.102838 0.765861 17 SI 3 S 0.051993 -0.075085 0.244045 0.192491 0.001935 18 SI 3 S 0.129102 -0.225391 0.460038 0.707350 0.040464 19 SI 3 X 0.089637 0.056451 -0.186447 -0.410101 -0.077335 20 SI 3 Y -0.077130 -0.109530 0.544293 -0.362082 -0.179210 21 SI 3 Z 0.214230 -0.053725 0.148506 -0.352374 -0.035448 22 SI 3 X 0.030463 0.160336 -0.048706 -0.297849 -0.582157 23 SI 3 Y -0.078589 -0.037540 0.408514 -0.164026 0.135098 24 SI 3 Z 0.255826 0.082723 -0.124170 -0.486684 0.095684 25 C 4 S 0.003703 0.028091 0.008511 -0.016177 0.058296 26 C 4 S 0.004723 -0.031243 -0.008507 -0.026734 0.024115 27 C 4 S -0.069979 -0.226056 -0.079438 0.304279 -0.986758 28 C 4 X -0.020408 -0.125665 -0.035473 0.042139 -0.169001 29 C 4 Y 0.024232 0.060769 0.016295 -0.028148 0.089911 30 C 4 Z -0.037497 0.085403 0.025411 -0.044895 0.121425 31 C 4 X -0.049292 -0.119015 -0.043304 0.184809 -0.399577 32 C 4 Y 0.090803 0.013623 0.016446 0.042136 0.182287 33 C 4 Z -0.080473 0.065331 0.029086 -0.049086 0.322342 34 C 5 S -0.003032 0.013397 0.005998 0.024847 -0.039273 35 C 5 S 0.004287 -0.000554 -0.004123 0.016436 -0.033409 36 C 5 S 0.016165 -0.168813 -0.045953 -0.372177 0.794694 37 C 5 X 0.004923 -0.037725 -0.019220 -0.083081 0.105691 38 C 5 Y 0.030307 -0.070931 -0.029630 -0.099156 0.109235 39 C 5 Z -0.038282 -0.015732 -0.003520 -0.006659 0.001750 40 C 5 X -0.015557 -0.104410 -0.031278 -0.120457 0.226788 41 C 5 Y 0.026869 -0.065866 -0.030430 -0.174120 0.237449 42 C 5 Z -0.125137 0.027352 0.003062 0.026030 -0.221586 43 C 6 S 0.010219 -0.028428 0.089436 -0.007078 0.004432 44 C 6 S -0.013423 0.106066 -0.455464 0.081078 0.091590 45 C 6 S -0.078460 0.126487 -0.117320 -0.109490 -0.311011 46 C 6 X -0.020267 0.048060 -0.209680 0.031353 0.077283 47 C 6 Y 0.059766 -0.206438 0.733345 -0.057270 -0.095777 48 C 6 Z -0.002428 -0.057026 0.192476 -0.001722 -0.023856 49 C 6 X -0.011905 0.009673 -0.005630 0.055251 -0.087219 50 C 6 Y 0.059467 -0.016294 -0.073994 0.036887 0.225750 51 C 6 Z -0.057573 0.031438 0.055523 0.056839 -0.180213 52 C 7 S 0.004966 0.007611 0.016174 0.010663 -0.028537 53 C 7 S -0.014283 -0.007858 -0.004155 0.010649 -0.016676 54 C 7 S 0.008015 -0.025575 -0.168624 -0.200446 0.461606 55 C 7 X 0.015162 0.034506 0.071087 0.071116 -0.095449 56 C 7 Y 0.008893 0.026282 -0.020285 0.023874 -0.028365 57 C 7 Z -0.030791 -0.005768 -0.044986 -0.005613 0.042813 58 C 7 X -0.038542 0.038107 0.133650 0.105015 -0.084165 59 C 7 Y 0.014630 0.025790 -0.091234 0.084855 -0.105278 60 C 7 Z -0.045642 -0.016374 -0.060708 0.016267 0.187453 61 H 8 S -0.042486 0.012953 0.006093 -0.016880 0.032928 62 H 8 S -0.048521 0.035720 0.000641 -0.040268 -0.106832 63 H 9 S 0.023440 -0.005820 -0.002098 -0.001121 0.004035 64 H 9 S -0.013328 0.030994 -0.006482 -0.046032 -0.074335 65 H 10 S 0.023715 0.036527 0.011201 -0.009302 0.053592 66 H 10 S 0.022537 0.049837 0.004348 0.043855 0.000322 67 H 11 S 0.019846 0.021744 0.008889 0.036158 -0.041326 68 H 11 S 0.007760 -0.000795 -0.005039 -0.008414 -0.098128 69 H 12 S 0.018923 -0.001958 -0.000559 0.010308 0.003869 70 H 12 S -0.017170 0.038645 -0.004351 -0.026177 -0.136482 71 H 13 S -0.042918 0.012914 0.006800 0.021499 -0.026545 72 H 13 S -0.039010 -0.003821 -0.002185 -0.094299 0.162588 73 H 14 S 0.004602 -0.006813 0.038276 -0.015477 -0.018428 74 H 14 S 0.005633 -0.046704 -0.023235 0.027841 -0.018469 75 H 15 S 0.013384 0.013003 -0.016624 0.005710 -0.026835 76 H 15 S 0.017168 0.005654 -0.034334 -0.053205 0.061047 77 H 16 S -0.013573 0.009920 0.016005 0.039583 -0.002440 78 H 16 S 0.013309 -0.024497 -0.028466 0.046357 -0.043541 79 H 17 S -0.009248 -0.014644 0.023853 0.041385 0.042999 80 H 17 S 0.003970 -0.072031 -0.050135 0.059566 0.235639 81 H 18 S 0.020014 -0.003608 0.010764 -0.007710 -0.004806 82 H 18 S 0.005031 0.025178 -0.037264 -0.018227 -0.136372 83 H 19 S 0.004744 0.000708 0.016414 -0.012023 -0.030110 84 H 19 S 0.014619 -0.000779 -0.053278 0.039411 -0.057807 ------------------------------------------ properties for the zero-order QDPT density ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -569.4836582830 TWO ELECTRON ENERGY = 227.9292848548 NUCLEAR REPULSION ENERGY = 171.9211726550 ------------------ TOTAL ENERGY = -169.6332007732 ELECTRON-ELECTRON POTENTIAL ENERGY = 227.9292848548 NUCLEUS-ELECTRON POTENTIAL ENERGY = -732.7240240919 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 171.9211726550 ------------------ TOTAL POTENTIAL ENERGY = -332.8735665821 TOTAL KINETIC ENERGY = 163.2403658089 VIRIAL RATIO (V/T) = 2.0391620965 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000001 0.000003 0.000000 -0.000001 -0.002059 2 0.000110 0.000000 0.000077 0.000000 0.117831 3 0.000000 -0.000039 0.000000 0.000078 0.001734 4 1.999729 0.000000 0.000000 0.000000 0.967985 5 -0.000001 0.000000 1.999736 0.000000 0.518674 6 0.000000 1.999674 0.000000 -0.000001 0.000569 7 0.000000 0.000004 0.000000 1.999736 0.001263 8 0.000057 0.000000 0.000000 0.000000 0.093712 9 0.000047 0.000000 0.000000 0.000000 0.079022 10 0.000057 0.000000 0.000000 0.000000 0.088513 11 0.000000 0.000000 0.000063 0.000000 0.045849 12 0.000000 0.000000 0.000058 0.000000 0.038526 13 0.000000 0.000000 0.000064 0.000000 0.047735 14 0.000000 0.000000 0.000000 0.000061 0.000088 15 0.000000 0.000000 0.000000 0.000066 0.000128 16 0.000000 0.000000 0.000000 0.000060 0.000137 17 0.000000 0.000114 0.000000 0.000000 0.000081 18 0.000000 0.000122 0.000000 0.000000 0.000101 19 0.000000 0.000121 0.000000 0.000000 0.000112 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.009303 0.002515 0.012696 0.829043 0.044832 2 0.001263 0.018634 0.002020 0.314703 0.338299 3 0.073432 -0.000027 -0.045117 0.505905 0.054230 4 0.003659 0.532288 0.000296 0.069288 0.593816 5 -0.000029 0.982177 0.000578 0.077928 0.420180 6 0.035241 0.000014 1.326664 0.014189 0.011389 7 1.450443 0.001570 0.052380 0.080101 0.049474 8 0.000379 0.057721 0.000042 0.002931 -0.000178 9 0.000375 0.063691 0.000026 0.006378 0.272993 10 0.000315 0.050975 0.000021 0.015169 0.007103 11 0.000004 0.089023 0.000085 0.020635 0.002586 12 0.000001 0.102322 0.000045 0.003751 0.179293 13 0.000004 0.098664 0.000051 0.007607 0.001056 14 0.129869 0.000151 0.009858 0.002697 0.000744 15 0.141547 0.000191 0.003921 0.008292 0.000219 16 0.132969 0.000084 0.005424 0.025852 0.014569 17 0.007042 -0.000002 0.206673 0.013658 0.005672 18 0.009737 0.000000 0.211727 0.001164 0.003337 19 0.004445 0.000008 0.212611 0.000711 0.000384 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.003326 0.014669 -0.003566 0.017568 0.000257 2 0.025985 0.020835 0.018498 0.136962 0.041969 3 0.037011 0.016335 0.039025 0.055758 0.031185 4 0.551917 0.348565 0.059334 0.690911 0.221497 5 0.141790 0.098772 0.052013 0.201567 0.769943 6 0.263594 0.397922 0.646496 0.103346 0.048315 7 0.171949 0.272846 0.370348 0.119766 0.089962 8 0.117542 0.138558 0.017232 0.129462 0.093797 9 0.006410 0.007916 0.012764 0.165828 0.000237 10 0.279163 0.116577 0.005789 0.129658 0.070246 11 0.075021 0.027643 0.006434 0.023890 0.446270 12 0.002479 0.003789 0.009708 0.001801 0.055699 13 0.028915 0.044382 0.014647 0.092971 0.052397 14 0.036986 0.074999 0.142333 0.003983 0.008548 15 0.037211 0.109138 0.006021 0.043022 0.017281 16 0.027160 0.009660 0.113148 0.004182 0.015940 17 0.017001 0.022593 0.291641 0.047952 0.020322 18 0.123273 0.189839 0.015471 0.012802 0.001320 19 0.059916 0.084965 0.182663 0.018571 0.014815 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.001933 0.003164 0.034775 0.314343 0.008754 2 0.012364 0.004317 0.029737 0.059114 0.457862 3 0.007219 0.008583 0.018838 0.373943 0.002587 4 0.237448 0.006154 0.043993 0.058289 0.582610 5 0.866208 0.016077 0.077260 0.024282 0.736767 6 0.015454 0.311407 0.357074 0.067123 0.000756 7 0.019218 0.802979 0.609674 0.870384 0.003570 8 0.083657 0.002367 0.011050 0.004509 0.030920 9 0.100733 0.000244 0.002014 0.000379 0.060367 10 0.000449 0.000111 0.004453 0.005333 0.001342 11 0.000827 0.005348 0.026891 0.010951 0.006078 12 0.283250 0.003060 0.010528 0.003293 0.074941 13 0.351229 0.001385 0.005733 0.000957 0.032156 14 0.001108 0.017428 0.316960 0.030165 0.000127 15 0.004027 0.252346 0.121004 0.038092 0.000148 16 0.002963 0.330197 0.034719 0.066810 0.000292 17 0.006795 0.138538 0.006264 0.011448 0.000252 18 0.000676 0.093967 0.119954 0.010803 0.000015 19 0.004442 0.002329 0.169079 0.049779 0.000455 21 22 23 24 25 1.975174 1.960241 1.827602 1.079897 0.913282 1 0.087267 0.690994 0.979158 0.464312 0.437481 2 0.119493 0.757584 0.531162 0.223424 0.115957 3 0.676490 0.391278 0.329641 0.348768 0.355065 4 -0.000043 -0.001889 -0.011910 0.001653 0.000269 5 -0.002664 -0.013507 -0.012304 -0.003244 -0.001488 6 1.122050 0.134170 -0.000206 0.026183 -0.004713 7 -0.004523 -0.007006 -0.000427 0.004391 -0.001674 8 0.000086 0.000454 0.002391 0.002849 0.000568 9 0.000076 0.000433 0.000403 0.000483 0.000273 10 0.000150 0.001255 0.001576 0.000033 0.001278 11 0.000219 0.001708 0.002540 0.001521 0.000060 12 0.000197 0.001027 0.000255 0.000170 0.000184 13 0.000061 0.000635 0.002737 0.001763 0.001458 14 0.002148 0.000796 -0.000213 -0.000061 0.000592 15 0.000234 0.000393 0.000679 0.002633 0.003232 16 0.000437 0.002045 0.000803 0.000206 0.000940 17 -0.009325 0.000591 0.000051 0.000859 0.002359 18 -0.007321 0.000119 0.000998 0.003622 0.001557 19 -0.009857 -0.000840 0.000268 0.000332 -0.000117 26 27 28 29 30 0.172065 0.031775 0.023408 0.011844 0.004712 1 0.074900 0.016514 0.001345 0.004103 0.001327 2 0.074117 0.011796 0.000856 0.001812 0.002684 3 0.025540 0.001354 0.011371 0.005974 0.000843 4 -0.002486 0.000649 0.000024 -0.000044 -0.000119 5 -0.002110 0.000126 0.000007 -0.000009 -0.000097 6 -0.000070 0.001175 0.010105 -0.000007 0.000100 7 0.000036 -0.000008 -0.000270 -0.000039 -0.000037 8 0.000590 0.000036 0.000001 0.000009 -0.000034 9 0.000116 0.000015 0.000000 0.000010 -0.000025 10 0.000199 0.000110 0.000005 -0.000007 0.000012 11 0.000121 0.000017 0.000002 0.000015 0.000029 12 0.000098 -0.000014 0.000000 -0.000013 0.000037 13 0.000642 0.000003 0.000001 -0.000022 -0.000027 14 0.000013 -0.000034 0.000033 0.000003 0.000006 15 0.000101 0.000009 0.000014 -0.000004 -0.000007 16 0.000054 -0.000004 -0.000005 0.000038 0.000006 17 0.000037 0.000045 -0.000024 0.000031 0.000038 18 0.000130 -0.000012 -0.000023 0.000004 -0.000015 19 0.000037 0.000000 -0.000033 -0.000010 -0.000009 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 SI 1 S 0.76851 0.71118 2 SI 1 S 0.76030 0.62952 3 SI 1 X 0.51680 0.47969 4 SI 1 Y 0.43872 0.43660 5 SI 1 Z 0.42135 0.41040 6 SI 1 X 0.20363 0.42282 7 SI 1 Y 0.45293 0.45969 8 SI 1 Z 0.48005 0.54500 9 SI 2 S 0.69669 0.56098 10 SI 2 S 0.47915 0.41947 11 SI 2 X 0.56603 0.54415 12 SI 2 Y 0.47646 0.47879 13 SI 2 Z 0.41206 0.41043 14 SI 2 X 0.24131 0.39069 15 SI 2 Y 0.13441 0.29408 16 SI 2 Z 0.43337 0.43702 17 SI 3 S 0.71402 0.59659 18 SI 3 S 0.60338 0.47631 19 SI 3 X 0.46067 0.45039 20 SI 3 Y 0.48805 0.48659 21 SI 3 Z 0.40736 0.39948 22 SI 3 X 0.13476 0.30313 23 SI 3 Y 0.21498 0.35482 24 SI 3 Z 0.30379 0.38666 25 C 4 S 1.99943 1.98944 26 C 4 S 0.67359 0.59483 27 C 4 S 0.86005 0.47295 28 C 4 X 0.89517 0.80338 29 C 4 Y 0.91494 0.81900 30 C 4 Z 0.89714 0.80815 31 C 4 X 0.24350 0.38408 32 C 4 Y 0.22892 0.35535 33 C 4 Z 0.24114 0.37766 34 C 5 S 1.99943 1.98952 35 C 5 S 0.67379 0.59720 36 C 5 S 0.85498 0.47428 37 C 5 X 0.90531 0.80962 38 C 5 Y 0.91121 0.83269 39 C 5 Z 0.90287 0.80508 40 C 5 X 0.20971 0.35688 41 C 5 Y 0.27313 0.40803 42 C 5 Z 0.21821 0.35149 43 C 6 S 1.99945 1.98941 44 C 6 S 0.67799 0.59768 45 C 6 S 0.83186 0.47543 46 C 6 X 0.90160 0.80485 47 C 6 Y 0.88720 0.81134 48 C 6 Z 0.90456 0.80491 49 C 6 X 0.22143 0.35125 50 C 6 Y 0.26134 0.41778 51 C 6 Z 0.20260 0.34413 52 C 7 S 1.99944 1.98952 53 C 7 S 0.67348 0.59740 54 C 7 S 0.85413 0.47583 55 C 7 X 0.91178 0.82863 56 C 7 Y 0.90531 0.80583 57 C 7 Z 0.89981 0.80998 58 C 7 X 0.24178 0.39179 59 C 7 Y 0.22057 0.34757 60 C 7 Z 0.24981 0.38192 61 H 8 S 0.51088 0.49786 62 H 8 S 0.27983 0.37140 63 H 9 S 0.51301 0.49695 64 H 9 S 0.26820 0.37084 65 H 10 S 0.51154 0.49541 66 H 10 S 0.26834 0.37064 67 H 11 S 0.51397 0.49968 68 H 11 S 0.27986 0.37814 69 H 12 S 0.51365 0.49722 70 H 12 S 0.26084 0.36894 71 H 13 S 0.51185 0.49805 72 H 13 S 0.27535 0.37305 73 H 14 S 0.51278 0.49699 74 H 14 S 0.26661 0.37159 75 H 15 S 0.51242 0.49814 76 H 15 S 0.27753 0.37488 77 H 16 S 0.51389 0.49890 78 H 16 S 0.27479 0.37659 79 H 17 S 0.51339 0.49755 80 H 17 S 0.27732 0.37672 81 H 18 S 0.51390 0.49921 82 H 18 S 0.27946 0.37498 83 H 19 S 0.51543 0.50069 84 H 19 S 0.27975 0.37621 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 3.5030914 2 0.3756975 2.8457863 3 0.3330118 -0.0476722 2.7984171 4 -0.0232199 0.2225700 0.0006670 5.7630667 5 -0.0510379 0.2192385 0.0012655 -0.0882580 5.8025003 6 -0.0473651 0.0015388 0.2255258 -0.0000481 -0.0000144 7 -0.0528022 0.0017591 0.1926638 -0.0000063 -0.0000152 8 0.0005063 -0.0381588 -0.0000517 0.3549970 0.0020936 9 0.0003266 -0.0210182 -0.0000318 0.3557091 0.0018862 10 0.0004554 -0.0256070 -0.0000002 0.3622692 0.0000609 11 0.0015001 -0.0307366 -0.0000063 0.0013513 0.3512480 12 0.0012462 -0.0234621 -0.0000072 0.0021255 0.3520650 13 0.0000942 -0.0406308 -0.0000311 0.0025565 0.3576014 14 -0.0006638 0.0000288 -0.0246686 0.0000000 -0.0000001 15 -0.0009382 -0.0000119 -0.0394391 0.0000000 0.0000000 16 0.0017900 -0.0000146 -0.0232073 0.0000000 0.0000000 17 0.0012997 -0.0000319 -0.0221402 0.0000011 0.0000000 18 0.0001725 0.0000280 -0.0408729 -0.0000028 -0.0000001 19 -0.0008603 0.0001630 -0.0264182 0.0001052 -0.0000005 6 7 8 9 10 6 5.7012145 7 -0.0635163 5.8157422 8 0.0000048 0.0000000 0.5079038 9 0.0000017 0.0000000 -0.0174893 0.4778645 10 0.0000001 0.0000000 -0.0192101 -0.0160762 0.4775484 11 0.0000000 0.0000000 0.0000118 0.0000325 0.0003899 12 0.0000000 0.0000001 -0.0000127 -0.0000092 0.0000440 13 0.0000003 0.0000000 0.0001112 -0.0000083 0.0000094 14 0.0017543 0.3538666 0.0000000 0.0000000 0.0000000 15 0.0008634 0.3594084 0.0000000 0.0000000 0.0000000 16 0.0007610 0.3448444 0.0000000 0.0000000 0.0000000 17 0.3507989 0.0007676 0.0000000 0.0000001 0.0000000 18 0.3626036 0.0014798 0.0000001 -0.0000002 0.0000000 19 0.3538892 0.0019194 0.0000012 0.0000214 0.0000006 11 12 13 14 15 11 0.5061747 12 -0.0168890 0.4747520 13 -0.0192452 -0.0153671 0.5021136 14 0.0000000 0.0000000 0.0000000 0.4836901 15 0.0000000 0.0000000 0.0000000 -0.0165865 0.5036294 16 0.0000000 0.0000000 0.0000000 -0.0180557 -0.0180656 17 0.0000000 0.0000000 0.0000000 -0.0000089 0.0000663 18 0.0000000 0.0000000 0.0000000 0.0000428 0.0009547 19 0.0000000 0.0000000 0.0000000 -0.0000091 0.0000600 16 17 18 19 16 0.5005313 17 0.0000840 0.4968860 18 0.0000279 -0.0169613 0.5038700 19 -0.0000106 -0.0200556 -0.0179750 0.5043451 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 SI 4.042304 -0.042304 4.094893 -0.094893 2 SI 3.439466 0.560534 3.535603 0.464397 3 SI 3.327004 0.672996 3.453966 0.546034 4 C 6.953884 -0.953884 6.604836 -0.604836 5 C 6.948633 -0.948633 6.624798 -0.624798 6 C 6.888013 -0.888013 6.596794 -0.596794 7 C 6.956111 -0.956111 6.628470 -0.628470 8 H 0.790707 0.209293 0.869266 0.130734 9 H 0.781209 0.218791 0.867782 0.132218 10 H 0.779884 0.220116 0.866055 0.133945 11 H 0.793831 0.206169 0.877818 0.122182 12 H 0.774485 0.225515 0.866169 0.133831 13 H 0.787204 0.212796 0.871105 0.128895 14 H 0.779390 0.220610 0.868577 0.131423 15 H 0.789941 0.210059 0.873019 0.126981 16 H 0.788685 0.211315 0.875490 0.124510 17 H 0.790706 0.209294 0.874265 0.125735 18 H 0.793367 0.206633 0.874196 0.125804 19 H 0.795176 0.204824 0.876897 0.123103 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.306 1.269 1 3 2.421 0.934 2 4 1.900 0.766 2 5 1.905 0.766 3 6 1.960 0.742 3 7 1.912 0.749 4 8 1.089 0.924 4 9 1.083 0.925 4 10 1.083 0.923 5 11 1.085 0.923 5 12 1.081 0.921 5 13 1.088 0.923 6 17 1.085 0.922 6 18 1.083 0.927 6 19 1.084 0.926 7 14 1.085 0.922 7 15 1.085 0.925 7 16 1.085 0.920 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 SI 3.465 2.181 1.284 2 SI 3.434 2.808 0.626 3 SI 3.315 2.434 0.881 4 C 3.506 3.510 -0.004 5 C 3.482 3.493 -0.011 6 C 3.568 3.493 0.074 7 C 3.488 3.487 0.001 8 H 0.910 0.905 0.005 9 H 0.914 0.913 0.001 10 H 0.912 0.910 0.002 11 H 0.911 0.909 0.002 12 H 0.910 0.909 0.001 13 H 0.909 0.904 0.005 14 H 0.910 0.909 0.001 15 H 0.909 0.903 0.006 16 H 0.909 0.908 0.002 17 H 0.913 0.909 0.003 18 H 0.912 0.907 0.005 19 H 0.913 0.913 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.008089 2.125457 -0.000997 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.055547 0.766915 0.931811 1.208104 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.20 , TOTAL = 1383.9 SECONDS ( 23.1 MIN) WALL CLOCK TIME: STEP = 0.21 , TOTAL = 725.0 SECONDS ( 12.1 MIN) CPU UTILIZATION: STEP = 96.11%, TOTAL = 190.88% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.06 , TOTAL = 1383.9 SECONDS ( 23.1 MIN) WALL CLOCK TIME: STEP = 0.08 , TOTAL = 725.1 SECONDS ( 12.1 MIN) CPU UTILIZATION: STEP = 78.18%, TOTAL = 190.86% RADIATIVE TRANSITION MOMENT BETWEEN STATE # 1 AND STATE # 2 X Y Z NORM TRANSITION DIPOLE = 0.482657 0.054047 0.021655 0.486156 E*BOHR DIPOLE VELOCITY= 0.017546 -0.011480 0.019251 0.028465 E/BOHR ZERO-ORDER PROPERTIES FOR STATE # 2 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 5 1 1.9732873 2 0.0026049 1.9548469 3 -0.0206844 0.0212350 1.7857557 4 0.0204316 -0.0141444 0.1527932 1.7735932 5 -0.0040465 0.0116543 0.0365986 0.0114814 0.0215434 6 -0.0012269 -0.0156266 -0.0657419 0.0601475 0.0044751 7 0.0007304 0.0262975 -0.0292708 -0.0233208 0.0038806 8 0.0052248 -0.0309738 0.0206569 0.0423945 0.0012665 9 -0.0011407 0.0009825 -0.1565658 0.0642159 -0.0041354 10 0.0012566 -0.0071598 0.0033430 -0.0008132 0.0048173 6 7 8 9 10 6 0.3404782 7 -0.0089483 0.0323896 8 -0.0027401 -0.0126904 0.0309488 9 0.0451167 0.0057351 0.0000083 0.0657454 10 -0.0057368 -0.0007844 -0.0001496 0.0018917 0.0214116 OVERLAP MATRIX OF STATE 1 NO-S WITH STATE 2 NO-S 1 2 3 4 5 1 -0.9926163 -0.0822161 0.0857860 -0.0102697 -0.0185524 2 0.0564466 -0.9628053 -0.2576702 0.0280563 0.0166539 3 0.0190452 -0.0570425 0.3292649 0.8952227 0.2840938 4 0.0875978 -0.1892641 0.6693933 -0.0349882 -0.7038127 5 -0.0547567 0.1528972 -0.5736783 0.4029150 -0.6347970 6 0.0181461 -0.0436550 0.1438311 -0.1776249 0.1379510 7 0.0043285 -0.0267868 -0.0809920 0.0110415 -0.0080086 8 -0.0009348 0.0032980 -0.0461194 0.0187027 -0.0111366 9 -0.0037473 -0.0125604 0.0259299 -0.0033092 0.0247232 10 -0.0113772 0.0316589 -0.1029115 0.0456710 0.0227974 6 7 8 9 10 1 -0.0026491 0.0074560 0.0044051 -0.0074284 -0.0027197 2 0.0252182 -0.0396690 -0.0032475 0.0024482 0.0116266 3 0.0498549 0.0537172 -0.0013147 -0.0202851 -0.0071328 4 -0.0585889 0.0272468 0.0513155 -0.0201571 0.0680236 5 0.2443417 0.1188009 -0.0714496 0.0168187 0.0022677 6 0.7390811 0.5896810 -0.0017386 -0.1057611 0.1460941 7 -0.5805585 0.7563548 -0.0613885 -0.2164153 -0.1810887 8 0.0249730 0.1091662 0.9104008 0.2946265 -0.2630819 9 -0.1052163 0.2194348 -0.2445500 0.9057450 0.2431724 10 -0.1968573 0.0276423 0.3159494 -0.1834075 0.9014947 -------------------------------- ZERO-ORDER QDPT NATURAL ORBITALS -------------------------------- 1 2 3 4 5 1.9759 1.9593 1.9364 1.6440 0.3386 1 SI 1 S 0.120462 -0.032589 0.233049 -0.050267 -0.004421 2 SI 1 S 0.121405 0.009158 0.418137 -0.068482 0.010751 3 SI 1 X -0.078676 0.274687 0.119270 -0.007143 -0.052222 4 SI 1 Y -0.055238 0.126765 -0.204211 -0.205324 0.050326 5 SI 1 Z -0.010825 0.074772 -0.206253 0.133704 -0.190767 6 SI 1 X 0.012830 0.081116 0.096281 0.019044 -0.084291 7 SI 1 Y -0.030409 0.109250 -0.257119 -0.227760 0.104895 8 SI 1 Z 0.000383 0.069287 -0.231227 0.135114 -0.210610 9 SI 2 S 0.074354 -0.170282 -0.154489 0.007667 -0.000243 10 SI 2 S 0.097662 -0.246192 -0.295066 0.028901 -0.005691 11 SI 2 X 0.105160 -0.223560 -0.173128 0.078486 -0.091671 12 SI 2 Y 0.010741 -0.030559 -0.072578 -0.087601 0.107497 13 SI 2 Z -0.009820 0.051106 0.050202 0.175937 -0.234002 14 SI 2 X 0.086436 -0.196770 -0.086934 0.089944 -0.112321 15 SI 2 Y -0.028780 0.021479 -0.194040 -0.185294 0.188009 16 SI 2 Z -0.017927 0.043866 -0.019807 0.219998 -0.296449 17 SI 3 S -0.226519 0.076103 -0.064877 0.134077 0.138000 18 SI 3 S -0.207755 0.189604 -0.117797 0.203144 0.326103 19 SI 3 X 0.139205 -0.135034 0.069652 0.052065 0.074240 20 SI 3 Y -0.165693 -0.209081 0.073495 -0.169691 -0.200194 21 SI 3 Z -0.100461 -0.137597 0.029234 0.216663 0.280578 22 SI 3 X 0.056587 -0.127581 0.099167 0.049126 0.095950 23 SI 3 Y -0.035775 -0.072367 0.000964 -0.216091 -0.251695 24 SI 3 Z 0.012177 -0.094094 -0.009275 0.259095 0.307909 25 C 4 S 0.002560 -0.007142 -0.025495 -0.003881 0.001863 26 C 4 S -0.010870 0.023125 0.028844 0.001109 0.001388 27 C 4 S 0.015647 -0.016070 0.228808 0.050905 -0.030332 28 C 4 X -0.012042 0.032789 0.100704 0.009242 0.001626 29 C 4 Y 0.003337 -0.013108 -0.046185 0.003325 -0.011045 30 C 4 Z 0.005980 -0.018733 -0.073659 -0.035873 0.041702 31 C 4 X -0.008586 0.037971 0.118229 0.010292 0.002353 32 C 4 Y -0.010213 0.022458 -0.030964 0.031500 -0.033970 33 C 4 Z -0.009045 0.011849 -0.078927 -0.071069 0.074973 34 C 5 S 0.008737 -0.019181 0.002319 0.007763 -0.001643 35 C 5 S -0.011581 0.028197 0.007197 -0.005745 -0.001544 36 C 5 S -0.066126 0.134818 -0.081515 -0.093188 0.037881 37 C 5 X -0.024690 0.053157 -0.008919 -0.025637 0.012908 38 C 5 Y -0.030389 0.068417 0.011970 -0.012822 -0.012792 39 C 5 Z -0.002339 0.005353 0.009022 -0.024242 0.037078 40 C 5 X -0.032405 0.072975 0.012050 -0.029286 0.017238 41 C 5 Y -0.022553 0.049185 -0.020067 -0.023849 -0.008491 42 C 5 Z 0.006529 -0.009724 0.014068 -0.050528 0.056312 43 C 6 S 0.064018 0.036717 -0.019004 0.006522 0.014655 44 C 6 S -0.114619 -0.058750 0.027549 -0.016894 -0.026867 45 C 6 S -0.244877 -0.196854 0.142151 -0.008838 -0.080951 46 C 6 X -0.119811 -0.048143 0.000247 -0.019732 -0.034335 47 C 6 Y 0.386902 0.215375 -0.095154 0.048728 0.099991 48 C 6 Z 0.100364 0.061478 -0.028954 -0.018525 -0.006366 49 C 6 X -0.049823 -0.008717 0.015342 0.014745 -0.030058 50 C 6 Y 0.146115 0.123035 -0.084956 0.034351 0.063964 51 C 6 Z 0.030069 0.037143 -0.003975 -0.037926 -0.061748 52 C 7 S -0.020227 0.008716 0.004276 0.008109 0.014749 53 C 7 S 0.028016 -0.012924 -0.001193 -0.018870 -0.023177 54 C 7 S 0.132757 -0.064098 -0.058901 -0.024366 -0.095393 55 C 7 X -0.086024 0.042323 0.006458 0.022621 0.051678 56 C 7 Y 0.003060 0.022138 0.009902 0.024049 0.031986 57 C 7 Z 0.064442 -0.011738 0.000847 -0.050653 -0.077040 58 C 7 X -0.072531 0.044051 -0.010124 -0.008963 0.005846 59 C 7 Y 0.007902 0.023308 0.017369 0.047276 0.058141 60 C 7 Z 0.050574 0.004271 -0.021614 -0.038174 -0.084361 61 H 8 S -0.002275 0.002233 -0.011931 -0.027815 0.037744 62 H 8 S 0.006703 -0.015789 -0.021713 -0.023728 0.037862 63 H 9 S -0.003675 0.007287 0.007979 0.012100 -0.016975 64 H 9 S 0.006834 -0.011381 -0.007292 -0.006164 -0.006798 65 H 10 S 0.005121 -0.012756 -0.027936 0.008473 -0.014970 66 H 10 S 0.004985 -0.003402 -0.034171 0.013646 -0.021994 67 H 11 S 0.010026 -0.021461 0.001967 0.023365 -0.023133 68 H 11 S 0.015639 -0.032391 0.021479 0.039558 -0.035595 69 H 12 S -0.005028 0.012061 0.000681 0.007022 -0.014728 70 H 12 S 0.009321 -0.014763 0.004270 -0.000414 -0.009211 71 H 13 S 0.001068 -0.003453 -0.001312 -0.024000 0.037380 72 H 13 S 0.001513 -0.014281 -0.024817 -0.032872 0.054689 73 H 14 S -0.019954 -0.020627 0.001180 0.000360 0.002354 74 H 14 S -0.026061 -0.010763 0.014124 0.024485 0.021513 75 H 15 S 0.005347 0.006577 0.001546 0.031346 0.039505 76 H 15 S -0.004121 0.014136 -0.010188 0.051867 0.057597 77 H 16 S -0.006440 0.021051 -0.001425 -0.024136 -0.021058 78 H 16 S -0.018600 0.034275 0.017091 -0.019645 0.001766 79 H 17 S 0.026583 0.033290 -0.024634 -0.022833 -0.018802 80 H 17 S 0.065324 0.062738 -0.053033 -0.031997 0.016602 81 H 18 S 0.033600 0.017382 -0.006696 0.029143 0.036603 82 H 18 S 0.075524 0.034426 -0.006872 0.048762 0.059933 83 H 19 S 0.036752 0.002654 0.010488 -0.000076 0.002758 84 H 19 S 0.081920 0.026941 0.007809 0.026559 0.020777 6 7 8 9 10 0.0467 0.0399 0.0261 0.0203 0.0127 1 SI 1 S -0.066175 -0.054311 -0.080453 0.179413 0.131569 2 SI 1 S -0.190101 -0.184791 -0.215865 0.545954 0.542987 3 SI 1 X 0.399854 0.525665 0.061711 0.124214 -0.094545 4 SI 1 Y -0.309668 0.185444 -0.362541 0.195994 -0.384216 5 SI 1 Z 0.155422 -0.302107 -0.282964 0.379277 -0.325683 6 SI 1 X 0.402403 0.600006 -0.159034 0.329013 -0.536138 7 SI 1 Y -0.254502 0.237393 -0.278586 0.140454 0.030908 8 SI 1 Z 0.238560 -0.207627 -0.098414 0.370651 0.220243 9 SI 2 S 0.150731 0.218302 0.078166 -0.100062 -0.102538 10 SI 2 S 0.497635 0.808813 0.207943 -0.203844 -0.341135 11 SI 2 X 0.077212 0.330782 0.079734 -0.230842 -0.333705 12 SI 2 Y 0.213149 0.034763 0.066393 0.027996 0.112405 13 SI 2 Z -0.293946 0.160847 -0.008072 -0.027812 0.164423 14 SI 2 X 0.023121 0.332060 -0.176901 0.085506 -0.582908 15 SI 2 Y 0.455350 0.061961 0.292424 0.266836 1.146324 16 SI 2 Z -0.324091 0.268447 0.204187 -0.075776 0.839722 17 SI 3 S -0.088972 -0.058017 0.273270 -0.089700 -0.100304 18 SI 3 S -0.266042 -0.230655 0.615631 -0.472703 -0.222562 19 SI 3 X 0.020731 0.146991 -0.290814 0.307921 0.084959 20 SI 3 Y -0.046808 0.027410 0.358496 0.547702 -0.193518 21 SI 3 Z -0.108598 0.135107 0.050958 0.358685 0.046147 22 SI 3 X 0.012221 0.166463 -0.304099 0.322593 -0.464755 23 SI 3 Y 0.021573 0.044795 0.371707 0.257526 0.063513 24 SI 3 Z -0.012137 0.263128 -0.198983 0.344279 0.248242 25 C 4 S 0.023258 0.029736 0.019150 0.000521 0.049199 26 C 4 S -0.009541 -0.014771 -0.003010 0.022774 0.037339 27 C 4 S -0.277846 -0.320442 -0.285092 -0.065495 -0.907262 28 C 4 X -0.080396 -0.126144 -0.062002 0.009457 -0.131770 29 C 4 Y 0.030303 0.071987 0.029931 -0.000748 0.075947 30 C 4 Z 0.098128 0.057174 0.041521 0.012511 0.088958 31 C 4 X -0.114453 -0.177017 -0.107468 -0.078238 -0.378554 32 C 4 Y -0.034431 0.064949 0.079953 -0.078146 0.161815 33 C 4 Z 0.161890 0.023145 0.109511 -0.011404 0.265765 34 C 5 S 0.001380 0.000713 -0.001001 -0.016143 -0.045338 35 C 5 S -0.013396 -0.000462 -0.010901 -0.010368 -0.032976 36 C 5 S 0.068606 -0.006702 0.121781 0.213300 0.846915 37 C 5 X -0.000865 -0.001987 -0.004293 0.057962 0.125965 38 C 5 Y -0.036167 -0.007418 -0.013834 0.073076 0.147266 39 C 5 Z 0.024361 -0.035327 -0.002411 0.011440 -0.000476 40 C 5 X 0.009654 -0.055017 0.020271 0.081798 0.257169 41 C 5 Y -0.001270 0.014091 0.005988 0.116993 0.279647 42 C 5 Z 0.067074 -0.068357 -0.061610 0.024294 -0.233768 43 C 6 S -0.025515 -0.004408 0.081309 0.038132 -0.012806 44 C 6 S 0.091433 0.009415 -0.370407 -0.247828 0.164326 45 C 6 S 0.099551 0.049434 -0.228173 0.096481 -0.247002 46 C 6 X 0.054333 0.000269 -0.161764 -0.113689 0.107494 47 C 6 Y -0.194843 -0.035808 0.628390 0.330159 -0.229264 48 C 6 Z -0.048609 -0.019522 0.167270 0.076755 -0.063233 49 C 6 X -0.007803 -0.013971 -0.018834 -0.036934 -0.092595 50 C 6 Y -0.014689 0.011106 0.008052 -0.095458 0.218989 51 C 6 Z 0.005292 -0.012258 0.002633 -0.002387 -0.203831 52 C 7 S -0.003860 0.006090 0.008154 -0.001912 -0.034281 53 C 7 S -0.002820 -0.015121 -0.006542 -0.004628 -0.015766 54 C 7 S 0.080447 0.029468 -0.056969 0.053137 0.522731 55 C 7 X -0.012495 0.021520 0.050020 -0.035186 -0.130495 56 C 7 Y 0.008794 0.012971 -0.021920 -0.028990 -0.031198 57 C 7 Z 0.017000 -0.016019 -0.029729 -0.011784 0.052997 58 C 7 X 0.018681 -0.002697 0.117343 -0.044558 -0.151769 59 C 7 Y -0.010255 -0.011209 -0.095213 -0.091288 -0.097212 60 C 7 Z 0.049271 -0.035917 0.007594 -0.058450 0.181945 61 H 8 S 0.048400 -0.011682 0.010793 0.012490 0.021241 62 H 8 S 0.037696 0.002337 -0.046964 0.054063 -0.103349 63 H 9 S -0.020123 0.010806 -0.000348 -0.001545 0.009998 64 H 9 S 0.014697 0.023845 -0.043621 0.048425 -0.061745 65 H 10 S 0.010209 0.047213 0.021039 -0.007721 0.044957 66 H 10 S 0.000911 0.043551 0.009251 -0.050470 -0.017158 67 H 11 S -0.013595 0.019194 0.003141 -0.029127 -0.047615 68 H 11 S -0.020168 0.000245 -0.035402 0.023476 -0.080579 69 H 12 S -0.017376 0.009274 0.002876 -0.011605 0.004752 70 H 12 S 0.009571 0.020836 -0.056184 0.041029 -0.124750 71 H 13 S 0.034541 -0.022660 0.002650 -0.011289 -0.041695 72 H 13 S 0.071038 -0.004535 0.026524 0.059650 0.162460 73 H 14 S -0.010098 0.003818 0.025894 0.029461 -0.020868 74 H 14 S -0.030224 -0.045571 -0.015597 -0.019422 -0.008618 75 H 15 S 0.000147 0.008301 -0.021955 -0.009048 -0.023598 76 H 15 S 0.020855 0.015435 -0.023915 0.024554 0.075527 77 H 16 S 0.005305 -0.002835 0.021738 -0.031560 -0.019491 78 H 16 S -0.040159 -0.021062 -0.027779 -0.038890 -0.037587 79 H 17 S -0.006718 -0.016812 0.043548 -0.033458 0.023283 80 H 17 S -0.012891 -0.060049 0.043445 -0.095258 0.221963 81 H 18 S -0.011339 0.007098 0.006875 0.010441 -0.003758 82 H 18 S -0.003705 0.010364 -0.083027 0.026067 -0.116465 83 H 19 S -0.006420 0.006410 0.003061 0.020517 -0.027599 84 H 19 S -0.019789 -0.011434 -0.056477 -0.041440 -0.046290 ------------------------------------------ properties for the zero-order QDPT density ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -569.4571303637 TWO ELECTRON ENERGY = 227.9060791660 NUCLEAR REPULSION ENERGY = 171.9211726550 ------------------ TOTAL ENERGY = -169.6298785427 ELECTRON-ELECTRON POTENTIAL ENERGY = 227.9060791660 NUCLEUS-ELECTRON POTENTIAL ENERGY = -732.7024055326 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 171.9211726550 ------------------ TOTAL POTENTIAL ENERGY = -332.8751537116 TOTAL KINETIC ENERGY = 163.2452751689 VIRIAL RATIO (V/T) = 2.0391104941 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000001 0.000003 0.000000 -0.000001 -0.002059 2 0.000110 0.000000 0.000077 0.000000 0.117831 3 0.000000 -0.000039 0.000000 0.000078 0.001734 4 1.999729 0.000000 0.000000 0.000000 0.967985 5 -0.000001 0.000000 1.999736 0.000000 0.518674 6 0.000000 1.999674 0.000000 -0.000001 0.000569 7 0.000000 0.000004 0.000000 1.999736 0.001263 8 0.000057 0.000000 0.000000 0.000000 0.093712 9 0.000047 0.000000 0.000000 0.000000 0.079022 10 0.000057 0.000000 0.000000 0.000000 0.088513 11 0.000000 0.000000 0.000063 0.000000 0.045849 12 0.000000 0.000000 0.000058 0.000000 0.038526 13 0.000000 0.000000 0.000064 0.000000 0.047735 14 0.000000 0.000000 0.000000 0.000061 0.000088 15 0.000000 0.000000 0.000000 0.000066 0.000128 16 0.000000 0.000000 0.000000 0.000060 0.000137 17 0.000000 0.000114 0.000000 0.000000 0.000081 18 0.000000 0.000122 0.000000 0.000000 0.000101 19 0.000000 0.000121 0.000000 0.000000 0.000112 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.009303 0.002515 0.012696 0.829043 0.044832 2 0.001263 0.018634 0.002020 0.314703 0.338299 3 0.073432 -0.000027 -0.045117 0.505905 0.054230 4 0.003659 0.532288 0.000296 0.069288 0.593816 5 -0.000029 0.982177 0.000578 0.077928 0.420180 6 0.035241 0.000014 1.326664 0.014189 0.011389 7 1.450443 0.001570 0.052380 0.080101 0.049474 8 0.000379 0.057721 0.000042 0.002931 -0.000178 9 0.000375 0.063691 0.000026 0.006378 0.272993 10 0.000315 0.050975 0.000021 0.015169 0.007103 11 0.000004 0.089023 0.000085 0.020635 0.002586 12 0.000001 0.102322 0.000045 0.003751 0.179293 13 0.000004 0.098664 0.000051 0.007607 0.001056 14 0.129869 0.000151 0.009858 0.002697 0.000744 15 0.141547 0.000191 0.003921 0.008292 0.000219 16 0.132969 0.000084 0.005424 0.025852 0.014569 17 0.007042 -0.000002 0.206673 0.013658 0.005672 18 0.009737 0.000000 0.211727 0.001164 0.003337 19 0.004445 0.000008 0.212611 0.000711 0.000384 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.003326 0.014669 -0.003566 0.017568 0.000257 2 0.025985 0.020835 0.018498 0.136962 0.041969 3 0.037011 0.016335 0.039025 0.055758 0.031185 4 0.551917 0.348565 0.059334 0.690911 0.221497 5 0.141790 0.098772 0.052013 0.201567 0.769943 6 0.263594 0.397922 0.646496 0.103346 0.048315 7 0.171949 0.272846 0.370348 0.119766 0.089962 8 0.117542 0.138558 0.017232 0.129462 0.093797 9 0.006410 0.007916 0.012764 0.165828 0.000237 10 0.279163 0.116577 0.005789 0.129658 0.070246 11 0.075021 0.027643 0.006434 0.023890 0.446270 12 0.002479 0.003789 0.009708 0.001801 0.055699 13 0.028915 0.044382 0.014647 0.092971 0.052397 14 0.036986 0.074999 0.142333 0.003983 0.008548 15 0.037211 0.109138 0.006021 0.043022 0.017281 16 0.027160 0.009660 0.113148 0.004182 0.015940 17 0.017001 0.022593 0.291641 0.047952 0.020322 18 0.123273 0.189839 0.015471 0.012802 0.001320 19 0.059916 0.084965 0.182663 0.018571 0.014815 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.001933 0.003164 0.034775 0.314343 0.008754 2 0.012364 0.004317 0.029737 0.059114 0.457862 3 0.007219 0.008583 0.018838 0.373943 0.002587 4 0.237448 0.006154 0.043993 0.058289 0.582610 5 0.866208 0.016077 0.077260 0.024282 0.736767 6 0.015454 0.311407 0.357074 0.067123 0.000756 7 0.019218 0.802979 0.609674 0.870384 0.003570 8 0.083657 0.002367 0.011050 0.004509 0.030920 9 0.100733 0.000244 0.002014 0.000379 0.060367 10 0.000449 0.000111 0.004453 0.005333 0.001342 11 0.000827 0.005348 0.026891 0.010951 0.006078 12 0.283250 0.003060 0.010528 0.003293 0.074941 13 0.351229 0.001385 0.005733 0.000957 0.032156 14 0.001108 0.017428 0.316960 0.030165 0.000127 15 0.004027 0.252346 0.121004 0.038092 0.000148 16 0.002963 0.330197 0.034719 0.066810 0.000292 17 0.006795 0.138538 0.006264 0.011448 0.000252 18 0.000676 0.093967 0.119954 0.010803 0.000015 19 0.004442 0.002329 0.169079 0.049779 0.000455 21 22 23 24 25 1.975887 1.959270 1.936443 1.644028 0.338642 1 0.155756 0.589071 1.372904 0.535782 0.054766 2 0.146746 0.624641 0.414944 0.389092 0.112723 3 0.701272 0.509244 0.081116 0.729724 0.165117 4 0.000358 -0.000546 0.022414 -0.008700 -0.002259 5 -0.004504 -0.016495 0.002054 -0.008168 -0.002008 6 1.001556 0.250822 0.029861 -0.004198 0.002626 7 -0.003217 -0.007489 0.000810 -0.007022 0.001011 8 0.000050 0.000145 0.001571 0.002289 0.000964 9 0.000039 0.000175 0.000569 0.000450 0.000185 10 0.000111 0.000601 0.004309 0.000221 0.000199 11 0.000511 0.002493 0.000354 0.002598 0.000485 12 0.000344 0.001367 0.000234 0.000104 0.000139 13 0.000022 0.000424 -0.000102 0.001409 0.001063 14 0.001825 0.001135 0.000867 0.000150 0.000085 15 0.000310 0.000342 -0.000151 0.003836 0.001607 16 0.000538 0.002046 0.000051 0.001773 0.000276 17 -0.008679 0.001873 0.004261 0.001791 0.000225 18 -0.007471 0.000351 0.000280 0.002854 0.001386 19 -0.009681 -0.000932 0.000097 0.000044 0.000053 26 27 28 29 30 0.046677 0.039948 0.026140 0.020297 0.012669 1 0.024683 0.023773 0.005503 0.006503 0.003181 2 0.018688 0.013490 0.001100 0.001718 0.007487 3 0.001617 0.002152 0.011737 0.010312 0.002035 4 -0.000211 0.000275 -0.000040 0.000010 -0.000362 5 -0.000168 -0.000130 0.000023 0.000026 -0.000300 6 0.001603 0.000016 0.008075 0.001818 0.000705 7 -0.000008 0.000095 -0.000272 -0.000170 -0.000047 8 0.000209 0.000020 -0.000028 0.000001 -0.000077 9 0.000050 0.000024 -0.000022 0.000001 -0.000054 10 0.000003 0.000191 0.000017 0.000007 0.000009 11 0.000020 0.000022 0.000002 0.000012 0.000079 12 0.000015 -0.000010 0.000004 -0.000018 0.000090 13 0.000144 0.000038 0.000000 -0.000015 -0.000079 14 0.000002 -0.000049 0.000024 0.000026 0.000009 15 -0.000006 0.000012 0.000029 0.000001 -0.000030 16 0.000004 -0.000005 0.000010 0.000041 0.000021 17 0.000010 0.000030 0.000109 0.000019 0.000047 18 0.000010 0.000005 -0.000068 0.000011 -0.000027 19 0.000010 -0.000001 -0.000061 -0.000008 -0.000017 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 SI 1 S 0.84971 0.80937 2 SI 1 S 0.87560 0.70679 3 SI 1 X 0.44903 0.42012 4 SI 1 Y 0.43679 0.44531 5 SI 1 Z 0.34846 0.34530 6 SI 1 X 0.15135 0.41043 7 SI 1 Y 0.52772 0.57656 8 SI 1 Z 0.41817 0.50720 9 SI 2 S 0.72974 0.59660 10 SI 2 S 0.54583 0.44161 11 SI 2 X 0.59172 0.56808 12 SI 2 Y 0.47614 0.47405 13 SI 2 Z 0.28352 0.27999 14 SI 2 X 0.24435 0.38071 15 SI 2 Y 0.22631 0.33142 16 SI 2 Z 0.23360 0.27342 17 SI 3 S 0.71414 0.59412 18 SI 3 S 0.59342 0.46719 19 SI 3 X 0.49890 0.48685 20 SI 3 Y 0.47917 0.47318 21 SI 3 Z 0.41526 0.40743 22 SI 3 X 0.17270 0.32340 23 SI 3 Y 0.21243 0.34429 24 SI 3 Z 0.30899 0.37873 25 C 4 S 1.99944 1.98957 26 C 4 S 0.67537 0.60360 27 C 4 S 0.85690 0.47648 28 C 4 X 0.90724 0.81790 29 C 4 Y 0.91757 0.82153 30 C 4 Z 0.90466 0.81671 31 C 4 X 0.23749 0.38429 32 C 4 Y 0.23359 0.35744 33 C 4 Z 0.24646 0.37859 34 C 5 S 1.99943 1.98954 35 C 5 S 0.67382 0.59917 36 C 5 S 0.85223 0.47600 37 C 5 X 0.90647 0.81128 38 C 5 Y 0.91167 0.83313 39 C 5 Z 0.90159 0.80286 40 C 5 X 0.20529 0.35720 41 C 5 Y 0.27548 0.40926 42 C 5 Z 0.22827 0.35103 43 C 6 S 1.99945 1.98945 44 C 6 S 0.67838 0.60046 45 C 6 S 0.83195 0.47686 46 C 6 X 0.90072 0.80400 47 C 6 Y 0.88953 0.81472 48 C 6 Z 0.90595 0.80669 49 C 6 X 0.22362 0.35455 50 C 6 Y 0.26028 0.41880 51 C 6 Z 0.20223 0.34459 52 C 7 S 1.99943 1.98950 53 C 7 S 0.67310 0.59610 54 C 7 S 0.85419 0.47573 55 C 7 X 0.90908 0.82571 56 C 7 Y 0.90498 0.80540 57 C 7 Z 0.89715 0.80699 58 C 7 X 0.24165 0.39154 59 C 7 Y 0.22078 0.34753 60 C 7 Z 0.24899 0.38151 61 H 8 S 0.50865 0.49370 62 H 8 S 0.28026 0.37001 63 H 9 S 0.51261 0.49711 64 H 9 S 0.26824 0.37076 65 H 10 S 0.51192 0.49539 66 H 10 S 0.26903 0.37067 67 H 11 S 0.51374 0.49912 68 H 11 S 0.28043 0.37784 69 H 12 S 0.51314 0.49660 70 H 12 S 0.26168 0.36891 71 H 13 S 0.50851 0.49368 72 H 13 S 0.27434 0.37158 73 H 14 S 0.51285 0.49698 74 H 14 S 0.26733 0.37183 75 H 15 S 0.51165 0.49726 76 H 15 S 0.27695 0.37403 77 H 16 S 0.51426 0.49937 78 H 16 S 0.27466 0.37674 79 H 17 S 0.51623 0.50126 80 H 17 S 0.27950 0.37860 81 H 18 S 0.51315 0.49837 82 H 18 S 0.27849 0.37422 83 H 19 S 0.51585 0.50180 84 H 19 S 0.27906 0.37628 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 3.6018286 2 0.2949120 2.8957324 3 0.3476397 -0.0260871 2.8502613 4 -0.0253613 0.0999465 -0.0027635 5.9506463 5 -0.0603273 0.2203345 0.0019542 -0.1065504 5.8445813 6 -0.0548691 -0.0018844 0.1932158 0.0003629 -0.0000303 7 -0.0531276 0.0015686 0.2106476 -0.0000015 -0.0000160 8 0.0007538 -0.0254530 -0.0000414 0.3438108 0.0019510 9 0.0002035 -0.0209877 -0.0000504 0.3556802 0.0018723 10 0.0004859 -0.0208956 0.0000054 0.3561080 0.0005222 11 0.0017312 -0.0266202 -0.0000126 0.0032833 0.3438119 12 0.0024834 -0.0214110 -0.0000257 0.0022999 0.3486967 13 -0.0007113 -0.0374889 -0.0000296 0.0010094 0.3574562 14 0.0008997 0.0000194 -0.0252561 0.0000001 -0.0000001 15 -0.0008167 -0.0000174 -0.0396520 0.0000000 0.0000000 16 0.0016567 -0.0000169 -0.0240207 0.0000000 0.0000000 17 0.0019114 0.0000530 -0.0217657 -0.0000048 0.0000001 18 -0.0004864 -0.0000794 -0.0402929 0.0000052 -0.0000002 19 -0.0019817 -0.0004171 -0.0287208 0.0002478 -0.0000020 6 7 8 9 10 6 5.7528870 7 -0.0665510 5.7929114 8 0.0000044 0.0000001 0.5032244 9 0.0000068 0.0000000 -0.0172853 0.4775507 10 -0.0000001 0.0000000 -0.0181401 -0.0161829 0.4787577 11 0.0000001 0.0000000 0.0000268 0.0000327 0.0001703 12 0.0000001 0.0000001 -0.0000130 -0.0000091 0.0000415 13 0.0000001 0.0000000 0.0000687 -0.0000078 0.0000700 14 0.0018881 0.3530418 0.0000000 0.0000000 0.0000000 15 0.0011206 0.3602711 0.0000000 0.0000000 0.0000000 16 0.0008063 0.3458094 0.0000000 0.0000000 0.0000000 17 0.3425262 0.0009400 0.0000001 0.0000000 0.0000000 18 0.3652003 0.0019047 0.0000000 -0.0000003 0.0000000 19 0.3574245 0.0019625 -0.0000051 0.0000194 0.0000005 11 12 13 14 15 11 0.5075850 12 -0.0165577 0.4747683 13 -0.0192753 -0.0154590 0.4972251 14 0.0000000 0.0000000 0.0000000 0.4842382 15 0.0000000 0.0000000 0.0000000 -0.0167031 0.5015569 16 0.0000000 0.0000000 0.0000000 -0.0179715 -0.0180691 17 0.0000000 0.0000000 0.0000000 -0.0000119 0.0000568 18 0.0000000 0.0000000 0.0000000 0.0000428 0.0008014 19 0.0000000 0.0000000 0.0000000 -0.0000088 0.0000579 16 17 18 19 16 0.5006287 17 0.0000840 0.5109980 18 0.0000246 -0.0179283 0.5004696 19 -0.0000105 -0.0211286 -0.0180209 0.5054912 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 SI 4.056824 -0.056824 4.221070 -0.221070 2 SI 3.331208 0.668792 3.345879 0.654121 3 SI 3.395006 0.604994 3.475185 0.524815 4 C 6.978719 -0.978719 6.646115 -0.646115 5 C 6.954254 -0.954254 6.629484 -0.629484 6 C 6.892108 -0.892108 6.610136 -0.610136 7 C 6.949361 -0.949361 6.620016 -0.620016 8 H 0.788902 0.211098 0.863714 0.136286 9 H 0.780842 0.219158 0.867872 0.132128 10 H 0.780943 0.219057 0.866067 0.133933 11 H 0.794176 0.205824 0.876956 0.123044 12 H 0.774814 0.225186 0.865507 0.134493 13 H 0.782857 0.217143 0.865256 0.134744 14 H 0.780178 0.219822 0.868814 0.131186 15 H 0.788606 0.211394 0.871293 0.128707 16 H 0.788921 0.211079 0.876105 0.123895 17 H 0.795730 0.204270 0.879862 0.120138 18 H 0.791640 0.208360 0.872590 0.127410 19 H 0.794908 0.205092 0.878081 0.121919 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 2.306 1.150 1 3 2.421 1.110 2 3 4.094 0.180 2 4 1.900 0.708 2 5 1.905 0.777 3 6 1.960 0.724 3 7 1.912 0.759 4 8 1.089 0.921 4 9 1.083 0.926 4 10 1.083 0.924 5 11 1.085 0.922 5 12 1.081 0.920 5 13 1.088 0.919 6 17 1.085 0.921 6 18 1.083 0.927 6 19 1.084 0.927 7 14 1.085 0.921 7 15 1.085 0.924 7 16 1.085 0.921 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 SI 2.780 2.259 0.522 2 SI 3.268 2.804 0.465 3 SI 3.373 2.741 0.632 4 C 3.444 3.450 -0.006 5 C 3.484 3.492 -0.008 6 C 3.549 3.486 0.063 7 C 3.498 3.500 -0.002 8 H 0.911 0.908 0.003 9 H 0.914 0.914 0.001 10 H 0.913 0.911 0.001 11 H 0.911 0.909 0.002 12 H 0.911 0.910 0.001 13 H 0.907 0.905 0.002 14 H 0.910 0.910 0.000 15 H 0.909 0.905 0.004 16 H 0.909 0.908 0.001 17 H 0.911 0.910 0.002 18 H 0.912 0.909 0.003 19 H 0.912 0.913 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.008089 2.125457 -0.000997 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.760002 1.114856 1.725837 2.705369 ...... END OF PROPERTY EVALUATION ...... CPU TIME: STEP = 0.02 , TOTAL = 1384.0 SECONDS ( 23.1 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 725.1 SECONDS ( 12.1 MIN) CPU UTILIZATION: STEP = 63.47%, TOTAL = 190.86% ......END OF NBO ANALYSIS...... CPU TIME: STEP = 0.06 , TOTAL = 1384.0 SECONDS ( 23.1 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 725.2 SECONDS ( 12.1 MIN) CPU UTILIZATION: STEP = 100.50%, TOTAL = 190.85% CPU TIME: STEP = 0.00 , TOTAL = 1384.0 SECONDS ( 23.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 725.2 SECONDS ( 12.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 190.85% ***** CPU TIME FOR MQGETE = 0.328 SEC. ...... END OF -MC QDPT2 (MR MP2)- CALCULATION ...... ..... DONE WITH MP2 ENERGY ..... CPU TIME: STEP = 0.05 , TOTAL = 1384.1 SECONDS ( 23.1 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 725.2 SECONDS ( 12.1 MIN) CPU UTILIZATION: STEP = 118.07%, TOTAL = 190.85% I/O STATISTICS: DATA READ TOTAL = 3359.322 MB, DATA WRITTEN TOTAL = 982.098 MB 12790624 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 23:04:20 LT 8-AUG-2006