<div>Dear molpro users</div><div>Im running a diabatization calculation, but ends up with an error saying "REQUESTED DENSITY NOT FOUND IN RECORD 7000.2 FOR STATE=401.1 TYPE(S)=TRANSITION" . Im a beginner in this field and and the part of my input file looks like this (molpro 2010.1)</div>
<div><br></div><div>....................</div><div>...................</div><div>{multi,FAILSAFE;</div><div>occ,7,2,2,0;</div><div>closed,2,0,0,0;</div><div>wf,14,1,0;state,4; </div>
<div>start,reforb </div><div>orbital,3140.2,IGNORE_ERROR; </div><div>diab,reforb </div>
<div>noextra} </div><div><br></div><div>{ci,NOCHECK;</div><div>occ,7,2,2,0;</div><div>closed,2,0,0,0;</div><div>option,maxiti=5000;</div><div>option,nstati=10;</div>
<div>wf,14,1,0;state,4;</div><div>orbital,diabatic </div><div>save,savci} </div><div><div>e1(i)=energy(1) </div><div>e2(i)=energy(2)</div><div>e3(i)=energy(3)</div><div>e4(i)=energy(4)</div>
<div><br></div><div>ci;trans,savci,savci; </div><div>dm,7000.2; </div><div>ci;trans,savci,refci; </div><div>dm,7100.2; </div><div><br></div><div>ddr</div><div>density,7000.2,7100.2 </div>
<div>orbital,3140.2,2140.2 </div><div>energy,e1(i),e2(i),e3(i),e4(i) </div><div>mixing,1.1,2.1,3.1,4.1;</div></div><div>...........................</div><div>..........................</div><div><br>
</div><div><br></div><div>It ends up in the following error. Can some one help me to solve this problem ?</div><div><br></div><div><br></div><div>......................</div><div>....................</div><div><div>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987</div>
<div><br></div><div><br></div><div> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 3.20D-07</div><div><br></div><div> Number of optimized states: 4 Roots: 1 2 3 4</div><div> Number of reference states: 4 Roots: 1 2 3 4</div>
<div><br></div><div> Program parameters: NSTATE= 4 NSTATI= 10 NSTATR= 4 NCEPA = -1 NOKOP = 0 ITRDM = 0 ITRANS= 0</div><div> IDIP =200 MAXIT = 30 MAXITI=*** MAXDAV= 12 MAXVI = 30 NOSING= 0 NOPAIR= 0</div>
<div> MXSHRF= 7 IKCPS = 0 IOPTGM= 2 IOPTOR= 0 REFOPT= 1 IAVDEN= 0 IDELCG= 1</div><div> IREST = 0 NATORB= 0 IPUNRF= 0 ISEP = 0 OLDDEN= 0 NSTPRI= 1 GPSFLI= -1</div>
<div> CLUSTE= 0 CLOSED= 1 ILSTYP= 0 ITRLS = 0 ICCSD = 0 LOCAL = 0 IBASO = 0</div><div> MP = 0 ITEDIS= 2 INCDIS= 1 MAXDIS= 6 ITYDIS= 1 BRUECK= 0 IBRSTR= 3</div>
<div> INCBRK= 1 TRIPLE= 0 ICCTYP= 1 IHPPD = 0 ICCNEW= 0 I3EXT = -1 IDEB = 0</div><div> IDLEIG= 1 IDFTYP= 1 IMP3 = 0 IPROCS= 0 NOINT = 0 NOREF = 1 IMP2G = 0</div>
<div> IHINT = 0 IFDIA = 0 ISPARO= 1 JKSYM = 0 CPHF = 0 MP2D = -1 DKINT = 0</div><div> NPKEX = 1 DRVK = 1 HLSTRA= 1 WIGNER= 1 DIIS_C= 1 MAXIT_= 50 MATEL = 0</div>
<div> SPDEG = 1 MEMCPH= 0 DISM = 1 KDCPMA= 5 IKDCP_= 0 IREDTH= 0 USECS = 0</div><div> IPROCC= 0 I3SAVE= 1 IKDCP = 1 USECI = 0 OLDPAI= 0 IPROCI= 0 KEEPCL= 1</div>
<div> DISCON= 0 SHIFTE= 0 DIISIN= 0 MOLCAS= 0 MEM_PT= 0 RECORD= 0 RS2C = 0</div><div> KEXT = -1 CIPT2 = 0 DECP0S= 0 I4EXT = -1 NATCOR= 0 RIMP2 = 0</div>
<div><br></div><div> Reference symmetry: 1 Singlet </div><div> Number of electrons: 14</div><div> Maximum number of shells: 6</div><div> Maximum number of spin couplings: 42</div>
<div><br></div><div> Reference space: 871 conf 1436 CSFs</div><div> N elec internal: 2907 conf 5292 CSFs</div><div> N-1 el internal: 3139 conf 8820 CSFs</div><div> N-2 el internal: 2907 conf 12852 CSFs</div>
<div><br></div><div> Number of electrons in valence space: 10</div><div> Maximum number of open shell orbitals in reference space: 8</div><div> Maximum number of open shell orbitals in internal spaces: 10</div>
<div><br></div><div><br></div><div> Number of core orbitals: 2 ( 2 0 0 0 )</div><div> Number of active orbitals: 9 ( 5 2 2 0 )</div><div> Number of external orbitals: 63 ( 26 15 15 7 )</div>
<div><br></div><div> Molecular orbitals read from record 3140.2 Type=MCSCF/DIABATIC (state averaged)</div><div><br></div><div> Coulomb and exchange operators available. No transformation done.</div><div><br></div><div>
Number of p-space configurations: 10</div><div><br></div><div> Reference wavefunction optimized for reference space (refopt=1)</div><div><br></div><div> State Reference Energy </div><div> 1 -106.50661566</div>
<div> 2 -106.43077712</div><div> 3 -106.34619299</div><div> 4 -105.64782439</div><div> 5 -105.51435340</div><div> 6 -105.48781070</div><div> 7 -105.32754502</div><div>
8 -105.28933002</div><div> 9 -105.14582918</div><div> 10 -105.13462466</div><div><br></div><div> Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-04</div><div> Number of N-2 electron functions: 305</div>
<div> Number of N-1 electron functions: 8820</div><div><br></div><div> Number of internal configurations: 1436</div><div> Number of singly external configurations: 140792</div><div> Number of doubly external configurations: 160391</div>
<div> Total number of contracted configurations: 302619</div><div> Total number of uncontracted configurations: 6522152</div><div><br></div><div> Diagonal Coupling coefficients finished. Storage: 949444 words, CPU-Time: 0.00 seconds.</div>
<div> Energy denominators for pairs finished in 1 passes. Storage: 92855 words, CPU-time: 0.00 seconds.</div><div><br></div><div> ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME</div>
<div> 1 1 1 1.00000000 0.00000000 -106.50661566 0.00000000 -0.17902931 0.13D-01 0.12D-01 0.00</div><div> 1 2 2 1.00000000 0.00000000 -106.43077712 0.00000000 -0.18526975 0.12D-01 0.13D-01 0.00</div>
<div> 1 3 3 1.00000000 0.00000000 -106.34619299 -0.00000000 -0.23397177 0.22D-01 0.17D-01 0.00</div><div> 1 4 4 1.00000000 0.00000000 -105.64782439 0.00000000 -0.17465768 0.12D-01 0.12D-01 0.00</div>
<div> 2 1 1 1.03123568 -0.20115220 -106.70776786 -0.20115220 -0.01015849 0.15D-02 0.40D-03 0.00</div><div> 2 2 2 1.03109097 -0.20888510 -106.63966222 -0.20888510 -0.01028168 0.13D-02 0.48D-03 0.00</div>
<div> 2 3 3 1.04451611 -0.25101808 -106.59721107 -0.25101808 -0.01558929 0.20D-02 0.85D-03 0.00</div><div> 2 4 4 1.03533688 -0.21246477 -105.86028916 -0.21246477 -0.01182671 0.14D-02 0.72D-03 0.00</div>
<div> 3 1 1 1.03799074 -0.21227672 -106.71889238 -0.01112453 -0.00272728 0.67D-03 0.66D-04 0.00</div><div> 3 2 2 1.03797872 -0.22051038 -106.65128750 -0.01162528 -0.00258838 0.52D-03 0.78D-04 0.00</div>
<div> 3 3 3 1.05250184 -0.26694466 -106.61313765 -0.01592658 -0.00344983 0.80D-03 0.15D-03 0.00</div><div> 3 4 4 1.05201088 -0.23009302 -105.87791741 -0.01762825 -0.00454391 0.83D-03 0.18D-03 0.00</div>
<div> 4 1 1 1.04510170 -0.21531010 -106.72192576 -0.00303337 -0.00083531 0.13D-03 0.26D-04 0.00</div><div> 4 2 2 1.04442941 -0.22353795 -106.65431507 -0.00302757 -0.00085765 0.14D-03 0.26D-04 0.00</div>
<div> 4 3 3 1.06196806 -0.27083492 -106.61702791 -0.00389026 -0.00100768 0.16D-03 0.43D-04 0.00</div><div> 4 4 4 1.06539865 -0.23540302 -105.88322741 -0.00531000 -0.00176635 0.29D-03 0.61D-04 0.00</div>
<div> 5 1 1 1.04806327 -0.21622497 -106.72284063 -0.00091487 -0.00023850 0.44D-04 0.60D-05 0.00</div><div> 5 2 2 1.04723299 -0.22451938 -106.65529651 -0.00098143 -0.00028383 0.51D-04 0.63D-05 0.00</div>
<div> 5 3 3 1.06625337 -0.27196044 -106.61815343 -0.00112553 -0.00031710 0.65D-04 0.98D-05 0.00</div><div> 5 4 4 1.06933339 -0.23713800 -105.88496239 -0.00173498 -0.00055464 0.93D-04 0.19D-04 0.00</div>
<div> 6 1 1 1.04929121 -0.21646745 -106.72308311 -0.00024248 -0.00007932 0.17D-04 0.17D-05 0.00</div><div> 6 2 2 1.04851241 -0.22482564 -106.65560276 -0.00030625 -0.00010268 0.20D-04 0.18D-05 0.00</div>
<div> 6 3 3 1.06779822 -0.27228511 -106.61847810 -0.00032466 -0.00010642 0.23D-04 0.30D-05 0.00</div><div> 6 4 4 1.07154637 -0.23772404 -105.88554843 -0.00058604 -0.00021853 0.36D-04 0.65D-05 0.00</div>
<div> 7 1 1 1.05026652 -0.21654691 -106.72316258 -0.00007946 -0.00003033 0.55D-05 0.61D-06 0.00</div><div> 7 2 2 1.04952171 -0.22493422 -106.65571134 -0.00010858 -0.00004330 0.79D-05 0.71D-06 0.00</div>
<div> 7 3 3 1.06908874 -0.27239875 -106.61859174 -0.00011364 -0.00004291 0.84D-05 0.10D-05 0.00</div><div> 7 4 4 1.07366937 -0.23796599 -105.88579038 -0.00024195 -0.00010410 0.18D-04 0.25D-05 0.00</div>
<div> 8 1 1 1.05075098 -0.21657556 -106.72319122 -0.00002865 -0.00001151 0.25D-05 0.22D-06 0.00</div><div> 8 2 2 1.05010185 -0.22497684 -106.65575396 -0.00004262 -0.00001870 0.40D-05 0.26D-06 0.00</div>
<div> 8 3 3 1.06970465 -0.27243908 -106.61863207 -0.00004033 -0.00001779 0.47D-05 0.35D-06 0.00</div><div> 8 4 4 1.07467841 -0.23805746 -105.88588185 -0.00009147 -0.00004539 0.97D-05 0.97D-06 0.00</div>
<div> 9 1 1 1.05107286 -0.21658620 -106.72320186 -0.00001064 -0.00000433 0.91D-06 0.86D-07 0.00</div><div> 9 2 2 1.05048886 -0.22499478 -106.65577191 -0.00001794 -0.00000753 0.15D-05 0.11D-06 0.00</div>
<div> 9 3 3 1.07016054 -0.27245572 -106.61864872 -0.00001665 -0.00000665 0.14D-05 0.16D-06 0.00</div><div> 9 4 4 1.07537808 -0.23809783 -105.88592222 -0.00004037 -0.00002004 0.37D-05 0.47D-06 0.00</div>
<div> 10 1 1 1.05128412 -0.21659029 -106.72320595 -0.00000410 -0.00000183 0.35D-06 0.34D-07 0.00</div><div> 10 2 2 1.05074851 -0.22500235 -106.65577948 -0.00000757 -0.00000347 0.69D-06 0.44D-07 0.00</div>
<div> 10 3 3 1.07047675 -0.27246249 -106.61865549 -0.00000677 -0.00000291 0.61D-06 0.58D-07 0.00</div><div> 10 4 4 1.07593261 -0.23811824 -105.88594263 -0.00002041 -0.00001069 0.19D-05 0.21D-06 0.00</div>
<div> 11 1 1 1.05139151 -0.21659196 -106.72320762 -0.00000167 -0.00000075 0.18D-06 0.14D-07 0.00</div><div> 11 2 2 1.05090087 -0.22500562 -106.65578274 -0.00000326 -0.00000160 0.36D-06 0.21D-07 0.00</div>
<div> 11 3 3 1.07062170 -0.27246518 -106.61865817 -0.00000269 -0.00000129 0.37D-06 0.23D-07 0.00</div><div> 11 4 4 1.07623903 -0.23812774 -105.88595213 -0.00000950 -0.00000529 0.12D-05 0.94D-07 0.00</div>
<div> 12 1 1 1.05147062 -0.21659263 -106.72320830 -0.00000067 -0.00000031 0.64D-07 0.61D-08 0.00</div><div> 12 2 2 1.05101029 -0.22500710 -106.65578422 -0.00000148 -0.00000069 0.14D-06 0.10D-07 0.00</div>
<div> 12 3 3 1.07073776 -0.27246634 -106.61865933 -0.00000116 -0.00000052 0.11D-06 0.12D-07 0.00</div><div> 12 4 4 1.07645016 -0.23813223 -105.88595662 -0.00000449 -0.00000262 0.54D-06 0.54D-07 0.00</div>
<div> 13 1 1 1.05151976 -0.21659291 -106.72320857 -0.00000028 -0.00000013 0.27D-07 0.26D-08 0.00</div><div> 13 2 2 1.05108097 -0.22500776 -106.65578489 -0.00000066 -0.00000033 0.69D-07 0.42D-08 0.00</div>
<div> 13 3 3 1.07081821 -0.27246684 -106.61865984 -0.00000051 -0.00000023 0.50D-07 0.48D-08 0.00</div><div> 13 4 4 1.07661265 -0.23813476 -105.88595915 -0.00000253 -0.00000153 0.30D-06 0.26D-07 0.00</div>
<div> 14 1 1 1.05154702 -0.21659303 -106.72320869 -0.00000012 -0.00000006 0.14D-07 0.11D-08 0.00</div><div> 14 2 2 1.05112590 -0.22500807 -106.65578519 -0.00000031 -0.00000016 0.36D-07 0.22D-08 0.00</div>
<div> 14 3 3 1.07085786 -0.27246706 -106.61866005 -0.00000021 -0.00000011 0.30D-07 0.18D-08 0.00</div><div> 14 4 4 1.07671488 -0.23813615 -105.88596054 -0.00000139 -0.00000088 0.21D-06 0.13D-07 0.00</div>
<div> 15 1 1 1.05156805 -0.21659308 -106.72320874 -0.00000005 -0.00000002 0.51D-08 0.50D-09 0.00</div><div> 15 2 2 1.05115861 -0.22500821 -106.65578534 -0.00000014 -0.00000007 0.14D-07 0.11D-08 0.00</div>
<div> 15 3 3 1.07089001 -0.27246715 -106.61866014 -0.00000009 -0.00000004 0.93D-08 0.98D-09 0.00</div><div> 15 4 4 1.07678980 -0.23813692 -105.88596132 -0.00000077 -0.00000056 0.13D-06 0.82D-08 0.00</div>
<div> 16 1 1 1.05156871 -0.21659309 -106.72320875 -0.00000000 -0.00000002 0.48D-08 0.48D-09 0.00</div><div> 16 2 2 1.05117974 -0.22500828 -106.65578540 -0.00000007 -0.00000003 0.73D-08 0.49D-09 0.00</div>
<div> 16 3 3 1.07091114 -0.27246719 -106.61866019 -0.00000004 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 16 4 4 1.07706648 -0.23813835 -105.88596274 -0.00000143 -0.00000051 0.13D-06 0.66D-08 0.00</div>
<div> 17 1 1 1.05156893 -0.21659309 -106.72320875 -0.00000000 -0.00000002 0.50D-08 0.48D-09 0.00</div><div> 17 2 2 1.05118594 -0.22500829 -106.65578541 -0.00000001 -0.00000004 0.71D-08 0.47D-09 0.00</div>
<div> 17 3 3 1.07091114 -0.27246719 -106.61866019 0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 17 4 4 1.07706132 -0.23813913 -105.88596352 -0.00000078 -0.00000110 0.28D-06 0.11D-07 0.00</div>
<div> 18 1 1 1.05157052 -0.21659309 -106.72320875 -0.00000001 -0.00000002 0.33D-08 0.46D-09 0.00</div><div> 18 2 2 1.05120101 -0.22500831 -106.65578543 -0.00000002 -0.00000002 0.35D-08 0.28D-09 0.00</div>
<div> 18 3 3 1.07091114 -0.27246719 -106.61866019 -0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 18 4 5 1.07710596 -0.23813546 -105.88595985 0.00000367 -0.00000403 0.12D-05 0.30D-07 0.00</div>
<div> 19 1 1 1.05156950 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00</div><div> 19 2 2 1.05120218 -0.22500831 -106.65578543 -0.00000000 -0.00000002 0.30D-08 0.27D-09 0.00</div>
<div> 19 3 3 1.07091114 -0.27246719 -106.61866019 0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 19 4 4 1.07705511 -0.23813817 -105.88596256 -0.00000271 -0.00000226 0.62D-06 0.16D-07 0.00</div>
<div> 20 1 1 1.05156945 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00</div><div> 20 2 2 1.05119765 -0.22500831 -106.65578544 -0.00000000 -0.00000001 0.22D-08 0.26D-09 0.00</div>
<div> 20 3 3 1.07091114 -0.27246719 -106.61866019 0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 20 4 5 1.07715910 -0.23813614 -105.88596053 0.00000203 -0.00000109 0.29D-06 0.23D-07 0.00</div>
<div> 21 1 1 1.05156941 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00</div><div> 21 2 2 1.05119752 -0.22500831 -106.65578544 -0.00000000 -0.00000001 0.20D-08 0.26D-09 0.00</div>
<div> 21 3 3 1.07091114 -0.27246719 -106.61866019 -0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 21 4 4 1.07696832 -0.23813816 -105.88596255 -0.00000202 -0.00000815 0.18D-05 0.50D-07 0.00</div>
<div> 22 1 1 1.05156945 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00</div><div> 22 2 2 1.05119807 -0.22500831 -106.65578544 -0.00000000 -0.00000001 0.19D-08 0.25D-09 0.00</div>
<div> 22 3 3 1.07091114 -0.27246719 -106.61866019 0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 22 4 4 1.07695067 -0.23816011 -105.88598450 -0.00002195 -0.00014110 0.36D-04 0.10D-05 0.00</div>
<div> 23 1 1 1.05156950 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00</div><div> 23 2 2 1.05119670 -0.22500832 -106.65578544 -0.00000000 -0.00000001 0.14D-08 0.24D-09 0.00</div>
<div> 23 3 3 1.07091114 -0.27246719 -106.61866019 -0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 23 4 5 1.07706081 -0.23813671 -105.88596110 0.00002340 -0.00000028 0.69D-07 0.54D-08 0.00</div>
<div> 24 1 1 1.05156949 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00</div><div> 24 2 2 1.05119677 -0.22500832 -106.65578544 -0.00000000 -0.00000001 0.14D-08 0.24D-09 0.00</div>
<div> 24 3 3 1.07091114 -0.27246719 -106.61866019 -0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 24 4 4 1.07702629 -0.23813692 -105.88596131 -0.00000021 -0.00000009 0.22D-07 0.22D-08 0.00</div>
<div> 25 1 1 1.05156948 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.26D-08 0.45D-09 0.00</div><div> 25 2 2 1.05119765 -0.22500832 -106.65578544 -0.00000000 -0.00000001 0.14D-08 0.26D-09 0.00</div>
<div> 25 3 3 1.07091114 -0.27246719 -106.61866019 -0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 25 4 4 1.07698072 -0.23813706 -105.88596145 -0.00000013 -0.00000011 0.30D-07 0.11D-08 0.00</div>
<div> 26 1 1 1.05156994 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.26D-08 0.44D-09 0.00</div><div> 26 2 2 1.05119991 -0.22500832 -106.65578544 -0.00000000 -0.00000001 0.13D-08 0.29D-09 0.00</div>
<div> 26 3 3 1.07091114 -0.27246719 -106.61866019 -0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 26 4 4 1.07687795 -0.23813729 -105.88596168 -0.00000023 -0.00000014 0.34D-07 0.48D-08 0.00</div>
<div> 27 1 1 1.05157110 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.25D-08 0.44D-09 0.00</div><div> 27 2 2 1.05120354 -0.22500832 -106.65578544 -0.00000000 -0.00000001 0.15D-08 0.29D-09 0.00</div>
<div> 27 3 3 1.07091114 -0.27246719 -106.61866019 -0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 27 4 4 1.07682343 -0.23813806 -105.88596245 -0.00000077 -0.00000245 0.56D-06 0.31D-07 0.00</div>
<div> 28 1 1 1.05157132 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.24D-08 0.44D-09 0.00</div><div> 28 2 2 1.05120549 -0.22500832 -106.65578545 -0.00000000 -0.00000001 0.14D-08 0.28D-09 0.00</div>
<div> 28 3 3 1.07091114 -0.27246719 -106.61866019 -0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 28 4 4 1.07714574 -0.23814886 -105.88597325 -0.00001080 -0.00008048 0.23D-04 0.72D-06 0.00</div>
<div> 29 1 1 1.05157150 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.25D-08 0.44D-09 0.00</div><div> 29 2 2 1.05120675 -0.22500832 -106.65578545 -0.00000000 -0.00000001 0.13D-08 0.27D-09 0.00</div>
<div> 29 3 3 1.07091114 -0.27246719 -106.61866019 -0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 29 4 5 1.07649612 -0.23812245 -105.88594684 0.00002641 -0.00002868 0.93D-05 0.37D-06 0.00</div>
<div> 30 1 1 1.05157148 -0.21659309 -106.72320875 -0.00000000 -0.00000001 0.25D-08 0.43D-09 0.00</div><div> 30 2 2 1.05120709 -0.22500832 -106.65578545 -0.00000000 -0.00000001 0.12D-08 0.27D-09 0.00</div>
<div> 30 3 3 1.07091114 -0.27246719 -106.61866019 0.00000000 -0.00000002 0.45D-08 0.46D-09 0.00</div><div> 30 4 5 1.07668165 -0.23813459 -105.88595898 -0.00001214 -0.00000209 0.53D-06 0.44D-07 0.00</div>
<div><br></div><div> ?CI HAS NOT CONVERGED IN MAX ITERATIONS</div><div><br></div><div><br></div><div> =====================================</div><div> Analysis of CPU times by interactions</div><div> =====================================</div>
<div><br></div><div> I S P</div><div><br></div><div> I3000.0%</div><div> S5900.0%2900.0%</div><div> P5900.0%5800.0%8700.0%</div><div><br></div><div> Initialization: 0.0%</div><div> Other: -32100.0%</div>
<div><br></div><div> Total CPU: 0.0 seconds</div><div> =====================================</div><div><br></div><div><br></div><div><br></div><div> Wavefunction saved on 6100.2</div><div><br></div><div> Reference coefficients greater than 0.0500000</div>
<div> =============================================</div><div> 220/\2020 0.8296833 0.0385006 0.0000014 0.0000067</div><div> 220022020 -0.0000089 0.0000193 0.8090553 0.0000018</div><div> 2/0\22020 -0.0208966 0.7346686 -0.0000175 0.0000848</div>
<div> 200222020 0.0000023 0.0000075 -0.0000000 -0.4863386</div><div> 220202020 0.0000041 -0.0000027 -0.0000000 0.4527905</div><div> /\0222020 -0.0000007 -0.0000049 0.0000000 0.3800262</div>
<div> /20\22020 -0.1486338 0.3480941 -0.0000043 -0.0000448</div><div> 220/\/\20 -0.3043230 -0.0522401 -0.0000005 -0.0000122</div><div> 220/\20/\ -0.3043220 -0.0522400 -0.0000005 -0.0000122</div>
<div> 2/0\2/\20 -0.0330501 -0.2946806 0.0000075 -0.0000099</div><div> 2/0\220/\ -0.0330501 -0.2946797 0.0000075 -0.0000099</div><div> 22002/\20 0.0000036 -0.0000060 -0.2815722 -0.0000003</div>
<div> 2200220/\ 0.0000036 -0.0000060 -0.2815712 -0.0000003</div><div> 22/0\2020 -0.0000083 -0.0000070 -0.2570489 0.0000040</div><div> 2/02\2020 -0.0000013 -0.0000023 0.0000000 -0.2161405</div>
<div> 20022/\20 -0.0000012 -0.0000031 0.0000000 0.2028638</div><div> 2002220/\ -0.0000012 -0.0000031 0.0000000 0.2028631</div><div> 22020/\20 -0.0000026 0.0000007 -0.0000000 -0.1875955</div>
<div> 2202020/\ -0.0000026 0.0000007 -0.0000000 -0.1875949</div><div> 2//\\2020 -0.0346832 0.1476065 -0.0000031 -0.0002594</div><div> /\022/\20 0.0000003 0.0000017 -0.0000000 -0.1415497</div>
<div> /\02220/\ 0.0000003 0.0000017 -0.0000000 -0.1415492</div><div> 22/\02020 -0.1364848 0.0194787 -0.0000004 0.0000282</div><div> 2/\/\2020 0.0065651 0.1274696 -0.0000033 -0.0002778</div>
<div> 2/\202020 0.0000001 -0.0000003 0.0000000 0.1104626</div><div> /20\2/\20 0.0347793 -0.1089416 0.0000010 0.0000268</div><div> /20\220/\ 0.0347791 -0.1089412 0.0000010 0.0000268</div>
<div> 22/0\/\20 0.0000032 0.0000032 0.1072122 -0.0000014</div><div> 22/0\20/\ 0.0000032 0.0000032 0.1072119 -0.0000014</div><div> /202\2020 0.0000002 -0.0000016 -0.0000000 0.1058998</div>
<div> /\/2\2020 0.0000004 0.0000010 -0.0000000 -0.0999900</div><div> 020222020 -0.0000005 0.0000015 -0.0000000 -0.0966191</div><div> 2/02\/\20 0.0000005 0.0000019 0.0000000 0.0949698</div>
<div> 2/02\20/\ 0.0000005 0.0000019 0.0000000 0.0949695</div><div> 2/\022020 0.0000000 -0.0000133 -0.0937403 0.0000014</div><div> /2/\\2020 -0.0461074 0.0842378 -0.0000012 -0.0001023</div>
<div> 2/0\2/\/\ 0.0285901 0.0822017 -0.0000024 -0.0000050</div><div> /2\/\2020 -0.0737546 0.0386609 -0.0000010 -0.0001515</div><div> 20/2\2020 -0.0000009 -0.0000020 0.0000000 0.0716268</div>
<div> 2//\\/\20 0.0054752 -0.0702925 0.0000016 0.0001079</div><div> 2//\\20/\ 0.0054751 -0.0702923 0.0000016 0.0001079</div><div> 220/\/\/\ 0.0695237 0.0314288 0.0000001 0.0000114</div>
<div> /0\222020 -0.0000003 -0.0000010 0.0000000 0.0622244</div><div> 2/\02/\20 0.0000002 0.0000062 0.0611020 -0.0000007</div><div> 2/\0220/\ 0.0000002 0.0000062 0.0611019 -0.0000007</div>
<div> 22/\0/\20 0.0608153 -0.0007217 0.0000003 -0.0000169</div><div> 22/\020/\ 0.0608151 -0.0007217 0.0000003 -0.0000169</div><div> 20022/\/\ 0.0000005 0.0000009 -0.0000000 -0.0590373</div>
<div> /2\022020 0.0000024 -0.0000062 -0.0582872 -0.0000000</div><div> 2/\/\/\20 0.0166748 -0.0575405 0.0000018 0.0001129</div><div> 2/\/\20/\ 0.0166748 -0.0575403 0.0000018 0.0001129</div>
<div> 22002/\/\ -0.0000010 0.0000008 0.0564115 -0.0000000</div><div> 22020/\/\ 0.0000012 0.0000001 0.0000000 0.0526445</div><div><br></div><div> Coefficients of singly external configurations greater than 0.0500000</div>
<div> =====================================================================</div><div><br></div><div> 2200\2020 8.1 -0.0000358 -0.0000047 -0.1095167 -0.0000005</div><div> 2200\2020 10.1 0.0945702 0.0045132 -0.0000051 -0.0002481</div>
<div> 2\0022020 10.1 -0.0022663 0.0826141 -0.0000252 0.0007985</div><div> 200\22020 10.1 -0.0000048 -0.0000083 0.0000000 0.0650773</div><div> 220\02020 10.1 0.0000020 0.0000128 0.0000000 -0.0632998</div>
<div> \20022020 8.1 0.0000062 -0.0000134 0.0567077 0.0000002</div><div> 2\0202020 8.1 -0.0000024 -0.0000044 0.0000000 -0.0538099</div><div> \/0\22020 10.1 0.0000039 0.0000104 0.0000000 -0.0505894</div>
<div><br></div><div> Coefficients of doubly external configurations greater than 0.0500000</div><div> =====================================================================</div><div><br></div><div> PAIR I J -> K L NP SYM REF COEFFICIENTS</div>
<div><br></div><div> 55 6.1 6.1 10.1 10.1 1 1 4 0.00003285 -0.00000694 -0.00000089 -0.09113600</div><div> 45 6.1 4.1 8.1 20.1 1 1 2 -0.00001770 0.00000877 -0.08668621 0.00000036</div>
<div> 45 6.1 4.1 8.1 24.1 1 1 2 0.00001571 -0.00001128 0.06285154 -0.00000125</div><div> 45 6.1 4.1 10.1 13.1 1 1 2 -0.04735934 0.06214965 -0.00001958 0.00044143</div><div>
45 6.1 4.1 8.1 8.1 1 1 2 0.00001717 0.00000816 0.05623035 0.00000005</div><div> 55 6.1 6.1 8.1 20.1 1 1 4 -0.00001067 0.00000217 -0.05564317 -0.00000006</div><div> 55 6.1 6.1 12.1 12.1 1 1 4 0.00001727 0.00000630 -0.00000065 -0.05467154</div>
<div> 55 6.1 6.1 5.2 5.2 1 1 4 0.00001726 0.00000629 -0.00000065 -0.05464206</div><div> 55 6.1 6.1 5.3 5.3 1 1 4 0.00001726 0.00000629 -0.00000065 -0.05464206</div><div>
45 6.1 4.1 8.1 13.1 1 1 2 0.00002192 -0.00000873 0.05359684 -0.00000230</div><div> 45 6.1 4.1 8.1 26.1 1 1 2 0.00000820 -0.00000357 0.05250352 -0.00000065</div><div> 45 6.1 4.1 10.1 20.1 1 1 2 0.03959118 -0.05180823 0.00001927 -0.00032138</div>
<div><br></div><div><br></div><div><br></div><div> RESULTS FOR STATE 1.1</div><div> =====================</div><div><br></div><div> Coefficient of reference function: C(0) = 0.97139331 (fixed) 0.97517060 (relaxed) 0.97486217 (rotated)</div>
<div><br></div><div> Energy contributions of configuration classes</div><div><br></div><div> CLASS SQ.NORM ECORR1 ECORR2</div><div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div><div> Internals 0.00779218 -0.00000000 -0.00159255</div>
<div> Singles 0.03417814 -0.08664669 -0.08875238</div><div> Pairs 0.01779520 -0.12994641 -0.12624817</div><div> Total 1.05976551 -0.21659309 -0.21659309</div><div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><br></div><div><br></div><div> Reference energy -106.50661566</div><div> Nuclear energy 54.01610427</div><div> Kinetic energy 125.22763081</div><div> One electron energy -237.21484879</div>
<div> Two electron energy 76.47553577</div><div> Virial quotient -0.85223371</div><div> Correlation energy -0.21659309</div><div> !MRCI STATE 1.1 Energy -106.723208754626</div>
<div> !MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.41098022</div><div> Dipole moment /Debye 0.00000000 0.00000000 -1.04453911</div><div><br></div><div> Cluster corrected energies -106.73615355 (Davidson, fixed reference)</div>
<div> Cluster corrected energies -106.73437878 (Davidson, relaxed reference)</div><div> Cluster corrected energies -106.73452292 (Davidson, rotated reference)</div><div><br></div><div> Cluster corrected energies -106.73394316 (Pople, fixed reference)</div>
<div> Cluster corrected energies -106.73242594 (Pople, relaxed reference)</div><div> Cluster corrected energies -106.73254861 (Pople, rotated reference)</div><div><br></div><div><br></div><div><br></div>
<div> RESULTS FOR STATE 2.1</div><div> =====================</div><div><br></div><div> Coefficient of reference function: C(0) = 0.97124840 (fixed) 0.97533960 (relaxed) 0.97498207 (rotated)</div><div><br></div><div>
Energy contributions of configuration classes</div><div><br></div><div> CLASS SQ.NORM ECORR1 ECORR2</div><div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div><div> Internals 0.00844237 0.00000000 -0.00179194</div>
<div> Singles 0.03057786 -0.08204325 -0.08388696</div><div> Pairs 0.02106154 -0.14296507 -0.13932943</div><div> Total 1.06008177 -0.22500832 -0.22500832</div><div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><br></div><div><br></div><div> Reference energy -106.43077712</div><div> Nuclear energy 54.01610427</div><div> Kinetic energy 125.92142351</div><div> One electron energy -237.87811061</div>
<div> Two electron energy 77.20622089</div><div> Virial quotient -0.84700270</div><div> Correlation energy -0.22500832</div><div> !MRCI STATE 2.1 Energy -106.655785446803</div>
<div> !MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.00369240</div><div> Dipole moment /Debye 0.00000000 0.00000000 -2.55096453</div><div><br></div><div> Cluster corrected energies -106.66930435 (Davidson, fixed reference)</div>
<div> Cluster corrected energies -106.66730747 (Davidson, relaxed reference)</div><div> Cluster corrected energies -106.66748097 (Davidson, rotated reference)</div><div><br></div><div> Cluster corrected energies -106.66699806 (Pople, fixed reference)</div>
<div> Cluster corrected energies -106.66529100 (Pople, relaxed reference)</div><div> Cluster corrected energies -106.66543862 (Pople, rotated reference)</div><div><br></div><div><br></div><div><br></div>
<div> RESULTS FOR STATE 3.1</div><div> =====================</div><div><br></div><div> Coefficient of reference function: C(0) = 0.96598569 (fixed) 0.96632515 (relaxed) 0.96598569 (rotated)</div><div><br></div><div>
Energy contributions of configuration classes</div><div><br></div><div> CLASS SQ.NORM ECORR1 ECORR2</div><div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div><div> Internals 0.00070295 -0.00000000 -0.00017872</div>
<div> Singles 0.04400896 -0.10376534 -0.10802192</div><div> Pairs 0.02695202 -0.16870186 -0.16426655</div><div> Total 1.07166394 -0.27246719 -0.27246719</div><div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><br></div><div><br></div><div> Reference energy -106.34619299</div><div> Nuclear energy 54.01610427</div><div> Kinetic energy 126.66466257</div><div> One electron energy -243.81535326</div>
<div> Two electron energy 83.18058881</div><div> Virial quotient -0.84173958</div><div> Correlation energy -0.27246719</div><div> !MRCI STATE 3.1 Energy -106.618660185748</div>
<div> !MRCI STATE 3.1 Dipole moment 0.00000000 0.00000000 19.44737092</div><div> Dipole moment /Debye 0.00000000 0.00000000 49.42704899</div><div><br></div><div> Cluster corrected energies -106.63818626 (Davidson, fixed reference)</div>
<div> Cluster corrected energies -106.63798114 (Davidson, relaxed reference)</div><div> Cluster corrected energies -106.63818626 (Davidson, rotated reference)</div><div><br></div><div> Cluster corrected energies -106.63496827 (Pople, fixed reference)</div>
<div> Cluster corrected energies -106.63478967 (Pople, relaxed reference)</div><div> Cluster corrected energies -106.63496827 (Pople, rotated reference)</div><div><br></div><div><br></div><div><br></div>
<div> RESULTS FOR STATE 5.1</div><div> =====================</div><div><br></div><div> Coefficient of reference function: C(0) = 0.96131403 (fixed) 0.96373214 (relaxed) 0.96131403 (rotated)</div><div><br></div><div>
Energy contributions of configuration classes</div><div><br></div><div> CLASS SQ.NORM ECORR1 ECORR2</div><div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div><div> Internals 0.00503717 0.00000000 -0.00110851</div>
<div> Singles 0.04951228 -0.10328806 -0.10640880</div><div> Pairs 0.02755563 -0.13484654 -0.13061728</div><div> Total 1.08210509 -0.23813459 -0.23813459</div><div> +++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><br></div><div><br></div><div> Reference energy -105.64782439</div><div> Nuclear energy 54.01610427</div><div> Kinetic energy 124.29599248</div><div> One electron energy -230.77986572</div>
<div> Two electron energy 70.87780247</div><div> Virial quotient -0.85188554</div><div> Correlation energy -0.23813459</div><div> !MRCI STATE 5.1 Energy -105.885958984231</div>
<div> !MRCI STATE 5.1 Dipole moment 0.00000000 0.00000000 -20.97713978</div><div> Dipole moment /Debye 0.00000000 0.00000000 -53.31507891</div><div><br></div><div> Cluster corrected energies -105.90551105 (Davidson, fixed reference)</div>
<div> Cluster corrected energies -105.90421954 (Davidson, relaxed reference)</div><div> Cluster corrected energies -105.90551104 (Davidson, rotated reference)</div><div><br></div><div> Cluster corrected energies -105.90239153 (Pople, fixed reference)</div>
<div> Cluster corrected energies -105.90125617 (Pople, relaxed reference)</div><div> Cluster corrected energies -105.90239153 (Pople, rotated reference)</div><div><br></div><div> !MRCI trans <2.1|DMZ|1.1> -0.727973105678 au = -1.850201885930 Debye</div>
<div><br></div><div> !MRCI trans <3.1|DMZ|1.1> -0.000195084944 au = -0.000495823991 Debye</div><div><br></div><div> !MRCI trans <3.1|DMZ|2.1> 0.000585282398 au = 0.001487542036 Debye</div>
<div><br></div><div> !MRCI trans <5.1|DMZ|1.1> 0.000117175772 au = 0.000297811599 Debye</div><div><br></div><div> !MRCI trans <5.1|DMZ|2.1> -0.000380379927 au = -0.000966766015 Debye</div>
<div><br></div><div> !MRCI trans <5.1|DMZ|3.1> -0.000005068934 au = -0.000012883101 Debye</div><div><br></div><div><br></div><div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div><div> 1 21 5.04 500 610 700 900 950 970 1000 129 960 1100 </div><div> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S </div>
<div> 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 </div><div> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP </div>
<div> 1700(1)</div><div> OPER </div><div><br></div><div> 2 7 25.09 700 1000 2100 2140 6000 3140 6100 </div>
<div> GEOM BASIS RHF MCSCF MRCI MCSCF MRCI </div><div><br></div><div> PROGRAMS * TOTAL CI MULTI INT DATA CI MULTI HF INT</div>
<div> CPU TIMES * 64.23 0.00 0.00 0.00 0.00 56.17 6.63 0.09 0.49</div><div> REAL TIME * 1849.72 SEC</div><div> DISK USED * 133.28 MB </div><div> **********************************************************************************************************************************</div>
<div> SETTING E1(1) = -106.72320875 AU </div><div> SETTING E2(1) = -106.65578545 AU </div><div> SETTING E3(1) = -106.61866019 AU </div>
<div> SETTING E4(1) = -105.88595898 AU </div><div><br></div><div>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987</div><div>
<br></div><div><br></div><div> Transition moment calculation</div><div> =============================</div><div><br></div><div><br></div><div> Ket wavefunction restored from record 6100.2 to file 8</div><div> Bra wavefunction restored from record 6100.2 to file 7</div>
<div><br></div><div><br></div><div><br></div><div> Transition density matrix for states <1.1||1.1> saved on 7000.2 (density set 1)</div><div><br></div><div> !MRCI overlap <1.1||1.1> 1.000000000000</div>
<div><br></div><div> !MRCI expec <1.1|DMZ|1.1> -0.410980219173 au = -1.044539105447 Debye</div><div><br></div><div> Transition density matrix for states <1.1||2.1> saved on 7000.2 (density set 2)</div>
<div><br></div><div> !MRCI trans <1.1|DMZ|2.1> -0.727973105678 au = -1.850201885930 Debye</div><div><br></div><div> Transition density matrix for states <1.1||3.1> saved on 7000.2 (density set 3)</div>
<div><br></div><div> !MRCI trans <1.1|DMZ|3.1> -0.000195084948 au = -0.000495824002 Debye</div><div><br></div><div> Transition density matrix for states <1.1||5.1> saved on 7000.2 (density set 4)</div>
<div><br></div><div> !MRCI trans <1.1|DMZ|5.1> 0.000117175774 au = 0.000297811603 Debye</div><div><br></div><div> Transition density matrix for states <2.1||1.1> saved on 7000.2 (density set 5)</div>
<div><br></div><div> !MRCI trans <2.1|DMZ|1.1> -0.727973105678 au = -1.850201885930 Debye</div><div><br></div><div> Transition density matrix for states <2.1||2.1> saved on 7000.2 (density set 6)</div>
<div><br></div><div> !MRCI overlap <2.1||2.1> 1.000000000000</div><div><br></div><div> !MRCI expec <2.1|DMZ|2.1> -1.003692398645 au = -2.550964526547 Debye</div><div><br></div><div>
Transition density matrix for states <2.1||3.1> saved on 7000.2 (density set 7)</div><div><br></div><div> !MRCI trans <2.1|DMZ|3.1> 0.000585282397 au = 0.001487542034 Debye</div><div><br>
</div><div> Transition density matrix for states <2.1||5.1> saved on 7000.2 (density set 8)</div><div><br></div><div> !MRCI trans <2.1|DMZ|5.1> -0.000380379924 au = -0.000966766007 Debye</div>
<div><br></div><div> Transition density matrix for states <3.1||1.1> saved on 7000.2 (density set 9)</div><div><br></div><div> !MRCI trans <3.1|DMZ|1.1> -0.000195084948 au = -0.000495824002 Debye</div>
<div><br></div><div> Transition density matrix for states <3.1||2.1> saved on 7000.2 (density set10)</div><div><br></div><div> !MRCI trans <3.1|DMZ|2.1> 0.000585282397 au = 0.001487542034 Debye</div>
<div><br></div><div> Transition density matrix for states <3.1||3.1> saved on 7000.2 (density set11)</div><div><br></div><div> !MRCI overlap <3.1||3.1> 1.000000000000</div><div><br></div><div>
!MRCI expec <3.1|DMZ|3.1> 19.447370920903 au = 49.427048985149 Debye</div><div><br></div><div> Transition density matrix for states <3.1||5.1> saved on 7000.2 (density set12)</div><div><br>
</div><div> !MRCI trans <3.1|DMZ|5.1> -0.000005069037 au = -0.000012883362 Debye</div><div><br></div><div> Transition density matrix for states <5.1||1.1> saved on 7000.2 (density set13)</div>
<div><br></div><div> !MRCI trans <5.1|DMZ|1.1> 0.000117175774 au = 0.000297811603 Debye</div><div><br></div><div> Transition density matrix for states <5.1||2.1> saved on 7000.2 (density set14)</div>
<div><br></div><div> !MRCI trans <5.1|DMZ|2.1> -0.000380379924 au = -0.000966766007 Debye</div><div><br></div><div> Transition density matrix for states <5.1||3.1> saved on 7000.2 (density set15)</div>
<div><br></div><div> !MRCI trans <5.1|DMZ|3.1> -0.000005069037 au = -0.000012883362 Debye</div><div><br></div><div> Transition density matrix for states <5.1||5.1> saved on 7000.2 (density set16)</div>
<div><br></div><div> !MRCI overlap <5.1||5.1> 1.000000000000</div><div><br></div><div> !MRCI expec <5.1|DMZ|5.1> -20.977139776303 au = -53.315078912657 Debye</div><div><br></div><div>
<br></div><div> **********************************************************************************************************************************</div><div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div><div>
1 21 5.04 500 610 700 900 950 970 1000 129 960 1100 </div><div> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S </div>
<div> 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 </div><div> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP </div>
<div> 1700(1)</div><div> OPER </div><div><br></div><div> 2 8 29.72 700 1000 2100 2140 6000 3140 6100 7000 </div>
<div> GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI </div><div><br></div><div> PROGRAMS * TOTAL CI CI MULTI INT DATA CI MULTI HF INT</div>
<div> CPU TIMES * 64.23 0.00 0.00 0.00 0.00 0.00 56.17 6.63 0.09 0.49</div><div> REAL TIME * 1889.46 SEC</div><div> DISK USED * 133.28 MB </div><div> **********************************************************************************************************************************</div>
<div><br></div><div>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987</div><div><br></div><div><br></div><div> Transition moment calculation</div><div> =============================</div>
<div><br></div><div><br></div><div> Ket wavefunction restored from record 6000.2 to file 8</div><div> Bra wavefunction restored from record 6100.2 to file 7</div><div><br></div><div><br></div><div> ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL</div>
<div> ORBITALS FROM BRA WAVE FUNCTION WILL BE USED</div><div><br></div><div><br></div><div> Transition density matrix for states <1.1||2.1> saved on 7100.2 (density set 1)</div><div><br></div><div> !MRCI overlap <1.1||2.1> -0.057127962638</div>
<div><br></div><div> !MRCI trans <1.1|DMZ|2.1> 0.056099478956 au = 0.142581313725 Debye</div><div><br></div><div> Transition density matrix for states <1.1||1.1> saved on 7100.2 (density set 2)</div>
<div><br></div><div> !MRCI overlap <1.1||1.1> 0.000002419552</div><div><br></div><div> !MRCI expec <1.1|DMZ|1.1> -0.000526764181 au = -0.001338813307 Debye</div><div><br></div><div>
Transition density matrix for states <1.1||3.1> saved on 7100.2 (density set 3)</div><div><br></div><div> !MRCI overlap <1.1||3.1> 0.040478186622</div><div><br></div><div> !MRCI trans <1.1|DMZ|3.1> -0.062293388483 au = -0.158323630300 Debye</div>
<div><br></div><div> Transition density matrix for states <1.1||4.1> saved on 7100.2 (density set 4)</div><div><br></div><div> !MRCI overlap <1.1||4.1> -0.000024447706</div><div><br></div><div>
!MRCI trans <1.1|DMZ|4.1> -0.000202409109 au = -0.000514438942 Debye</div><div><br></div><div> Transition density matrix for states <2.1||2.1> saved on 7100.2 (density set 5)</div><div><br>
</div><div> !MRCI overlap <2.1||2.1> 0.009320383574</div><div><br></div><div> !MRCI expec <2.1|DMZ|2.1> 0.050441939663 au = 0.128202225010 Debye</div><div><br></div><div> Transition density matrix for states <2.1||1.1> saved on 7100.2 (density set 6)</div>
<div><br></div><div> !MRCI overlap <2.1||1.1> 0.000000109254</div><div><br></div><div> !MRCI trans <2.1|DMZ|1.1> -0.000013466232 au = -0.000034225506 Debye</div><div><br></div><div>
Transition density matrix for states <2.1||3.1> saved on 7100.2 (density set 7)</div><div><br></div><div> !MRCI overlap <2.1||3.1> 0.008333932234</div><div><br></div><div> !MRCI trans <2.1|DMZ|3.1> -0.031334747017 au = -0.079639766324 Debye</div>
<div><br></div><div> Transition density matrix for states <2.1||4.1> saved on 7100.2 (density set 8)</div><div><br></div><div> !MRCI overlap <2.1||4.1> 0.000049600640</div><div><br></div><div>
!MRCI trans <2.1|DMZ|4.1> -0.000207654268 au = -0.000527769936 Debye</div><div><br></div><div> Transition density matrix for states <3.1||2.1> saved on 7100.2 (density set 9)</div><div><br>
</div><div> !MRCI overlap <3.1||2.1> -0.000001951406</div><div><br></div><div> !MRCI trans <3.1|DMZ|2.1> -0.000052190783 au = -0.000132647051 Debye</div><div><br></div><div> Transition density matrix for states <3.1||1.1> saved on 7100.2 (density set10)</div>
<div><br></div><div> !MRCI overlap <3.1||1.1> 0.004115006126</div><div><br></div><div> !MRCI trans <3.1|DMZ|1.1> 0.105494764404 au = 0.268123383315 Debye</div><div><br></div><div>
Transition density matrix for states <3.1||3.1> saved on 7100.2 (density set11)</div><div><br></div><div> !MRCI overlap <3.1||3.1> -0.000001117715</div><div><br></div><div> !MRCI expec <3.1|DMZ|3.1> -0.000033829801 au = -0.000085981147 Debye</div>
<div><br></div><div> Transition density matrix for states <3.1||4.1> saved on 7100.2 (density set12)</div><div><br></div><div> !MRCI trans <3.1|DMZ|4.1> -0.000000112206 au = -0.000000285181 Debye</div>
<div><br></div><div> Transition density matrix for states <5.1||2.1> saved on 7100.2 (density set13)</div><div><br></div><div> !MRCI overlap <5.1||2.1> 0.000046566403</div><div><br></div><div>
!MRCI trans <5.1|DMZ|2.1> 0.001403722778 au = 0.003567673738 Debye</div><div><br></div><div> Transition density matrix for states <5.1||1.1> saved on 7100.2 (density set14)</div><div><br>
</div><div> !MRCI overlap <5.1||1.1> 0.000146709602</div><div><br></div><div> !MRCI trans <5.1|DMZ|1.1> -0.003273897118 au = -0.008320871437 Debye</div><div><br></div><div> Transition density matrix for states <5.1||3.1> saved on 7100.2 (density set15)</div>
<div><br></div><div> !MRCI overlap <5.1||3.1> -0.000085216547</div><div><br></div><div> !MRCI trans <5.1|DMZ|3.1> 0.000242862791 au = 0.000617255212 Debye</div><div><br></div><div>
Transition density matrix for states <5.1||4.1> saved on 7100.2 (density set16)</div><div><br></div><div> !MRCI overlap <5.1||4.1> 0.000003433235</div><div><br></div><div> !MRCI trans <5.1|DMZ|4.1> 0.004762202506 au = 0.012103518646 Debye</div>
<div><br></div><div><br></div><div> **********************************************************************************************************************************</div><div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div>
<div> 1 21 5.04 500 610 700 900 950 970 1000 129 960 1100 </div><div> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S </div>
<div> 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 </div><div> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP </div>
<div> 1700(1)</div><div> OPER </div><div><br></div><div> 2 9 30.40 700 1000 2100 2140 6000 3140 6100 7000 7100 </div>
<div> GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI </div><div><br></div><div> PROGRAMS * TOTAL CI CI CI MULTI INT DATA CI MULTI HF INT</div>
<div> CPU TIMES * 64.23 0.00 0.00 0.00 0.00 0.00 0.00 56.17 6.63 0.09 0.49</div><div> REAL TIME * 1926.46 SEC</div><div> DISK USED * 133.28 MB </div>
<div> **********************************************************************************************************************************</div><div><br></div><div><br></div><div><br></div><div> Construct non-adiabatic coupling elements by finite difference method</div>
<div><br></div><div> Orbitals at R from 3140.2 Type=DIABATIC (state averaged) </div><div> Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) </div><div><br></div><div> CENTER 1 DISPLACED BY 0.000000 0.000000 1.000000</div>
<div> CENTER 2 DISPLACED BY 0.000000 0.000000 1.200000</div><div><br></div><div><br></div><div> Delta R 2.20000017</div><div><br></div><div> Transition density (R|R) from 7000.2 for states 1.1 - 1.1</div>
<div> Transition density (R|R+DR) from 7100.2 for states 1.1 - 1.1</div><div> Transition density (R|R) from 7000.2 for states 1.1 - 2.1</div><div> Transition density (R|R+DR) from 7100.2 for states 1.1 - 2.1</div>
<div><br></div><div> CI contribution: -0.02596725</div><div> Overlap contribution: -0.16199791</div><div> Orbital contribution: -0.09381334</div><div> !Total NACME: -0.28177851</div>
<div><br></div><div> Transition density (R|R) from 7000.2 for states 1.1 - 3.1</div><div> Transition density (R|R+DR) from 7100.2 for states 1.1 - 3.1</div><div><br></div><div> CI contribution: 0.01839917</div>
<div> Overlap contribution: 0.00001131</div><div> Orbital contribution: 0.00001562</div><div> !Total NACME: 0.01842611</div><div><br></div><div><br></div><div> ?REQUESTED DENSITY NOT FOUND IN RECORD 7000.2 FOR STATE=401.1 TYPE(S)=TRANSITION</div>
<div><br></div><div> THE RECORD CONTAINS THE FOLLOWING MRCI DATA:</div><div> DENSITY/TRANSITION SET= 1 STATE=101.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET= 2 STATE=102.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET= 3 STATE=103.1 MS2=0 NELEC= 10</div>
<div> DENSITY/TRANSITION SET= 4 STATE=105.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET= 5 STATE=201.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET= 6 STATE=202.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET= 7 STATE=203.1 MS2=0 NELEC= 10</div>
<div> DENSITY/TRANSITION SET= 8 STATE=205.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET= 9 STATE=301.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET=10 STATE=302.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET=11 STATE=303.1 MS2=0 NELEC= 10</div>
<div> DENSITY/TRANSITION SET=12 STATE=305.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET=13 STATE=501.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET=14 STATE=502.1 MS2=0 NELEC= 10</div><div> DENSITY/TRANSITION SET=15 STATE=503.1 MS2=0 NELEC= 10</div>
<div> DENSITY/TRANSITION SET=16 STATE=505.1 MS2=0 NELEC= 10</div><div><br></div><div> ERROR EXIT</div><div> CURRENT STACK: MAIN</div><div><br></div><div><br></div><div> **********************************************************************************************************************************</div>
<div> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</div><div> 1 21 5.04 500 610 700 900 950 970 1000 129 960 1100 </div><div> VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S </div>
<div> 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 </div><div> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP </div>
<div> 1700(1)</div><div> OPER </div><div><br></div><div> 2 11 30.83 700 1000 2100 2140 6000 3140 6100 7000 7100 1162 </div>
<div> GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI </div><div> 1161 </div><div><br></div><div> PROGRAMS * TOTAL FEHLER CI CI CI MULTI INT DATA CI MULTI HF</div>
<div> CPU TIMES * 64.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56.17 6.63 0.09</div><div> REAL TIME * 1926.59 SEC</div><div> DISK USED * 133.28 MB </div>
<div> **********************************************************************************************************************************</div></div><div><br></div><div><br></div><div>Please help me ....</div><div>saheervc at <a href="http://gmail.com">gmail.com</a></div>
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