Gaussian 09 10-Mar-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 25 25 (5D, 7F) def2TZVP RBP86 def2TZVP SP #p bp86/def2tzvp nosymm pop=(chelpg,readradii) geom=AllCheck SCRF=pcm 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 879.6286000000001 AuxInfo=1/0/N:1;2;3;14;15;16;4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;25/rA:25MoMoMoO1OOOOOOO1O1O0MoMoMoO1OOOOOOO1O1/rB:;;s1;s1;s1s3;s1s2;s1;s2;s2s3;s3;s2;;;s5;s8s9;s14;s2s14;s14s16;s14s15;s3s14;s3s15;s15s16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-141565.inp" -scrdir="/scratch/" chk=Mo6_TZ_Q.chk nprocshared=24 mem=20GB #p bp86/def2tzvp nosymm pop=(chelpg,readradii) geom=AllCheck SCRF=pcm 1/29=7,38=1/1 2/12=2,15=1,40=1/2 3/5=44,7=101,11=2,14=-4,16=1,25=1,30=1,70=2201,72=1,74=404/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,15=8,20=103,28=1/1,2 99/5=1,9=1/99 geometry connectivity Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 98 98 98 16 16 16 16 16 16 16 16 16 16 98 98 98 16 16 16 16 16 16 16 16 16 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -206.6400000 -206.6400000 -206.6400000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -206.6400000 -206.6400000 -206.6400000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Mo6_TZ_Q.chk" 0.10000e-02 0.10000e-05 F 25 1.00e+00 60 F IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.315516 0.000000 3.319658 3.314098 0.000000 1.706431 4.710009 4.709054 0.000000 1.990311 4.647435 3.556571 2.892516 0.000000 1.895065 3.558746 1.984457 2.854253 2.659650 0.000000 1.889646 1.990487 3.615446 2.852308 3.765844 2.691598 0.000000 1.982716 3.618100 4.645322 2.889368 2.631614 3.762657 2.664387 0.000000 3.541470 1.972572 4.639233 4.843815 4.606743 4.609798 2.635542 2.687372 0.000000 3.465911 1.904218 1.971978 4.788432 4.592358 2.634682 2.657507 4.606260 3.761592 0.000000 4.657829 4.657520 1.706555 5.731837 4.854954 2.891891 4.896409 6.232629 6.227941 2.883646 0.000000 4.649679 1.706325 4.699703 5.728290 6.232690 4.855255 2.891235 4.897256 2.883411 2.859638 5.726738 0.000000 2.347143 2.344167 2.345088 4.052525 2.662614 2.661922 2.664409 2.662240 2.659717 2.659451 4.050899 4.049603 0.000000 4.694286 3.319000 3.316158 6.399388 4.608237 4.647423 4.652477 4.611078 3.553075 3.626427 4.705566 4.711393 2.347143 0.000000 3.318997 4.688335 3.317509 4.653165 1.889604 3.535139 4.607206 3.474857 4.609490 4.637839 4.702904 6.393533 2.344168 3.315518 0.000000 3.316160 3.317509 4.690175 4.655064 3.539592 4.607870 3.482181 1.896025 1.903833 4.610372 6.395789 4.659425 2.345088 3.319656 3.314099 0.000000 6.399388 4.653168 4.655061 8.105050 6.217580 6.234646 6.237661 6.218723 4.850935 4.905322 5.728134 5.729851 4.052525 1.706431 4.710012 4.709052 0.000000 4.608236 1.889608 3.539590 6.217580 5.325227 4.612693 3.767705 4.629111 2.665547 2.689727 4.840249 2.851522 2.662613 1.990310 4.647435 3.556569 2.892515 0.000000 4.647425 3.535143 4.607871 6.234648 4.612695 5.323846 4.596207 3.766845 2.658875 4.623362 6.215160 4.837018 2.661924 1.895066 3.558750 1.984456 2.854254 2.659650 0.000000 4.652475 4.607204 3.482177 6.237658 3.767702 4.596203 5.328815 4.612398 4.626039 4.613148 4.800300 6.215903 2.664407 1.889644 1.990488 3.615443 2.852307 3.765840 2.691598 0.000000 4.611077 3.474859 1.896021 6.218722 4.629111 3.766842 4.612400 5.324480 4.593612 2.665101 2.854635 4.794841 2.662240 1.982718 3.618101 4.645322 2.889369 2.631614 3.762660 2.664386 0.000000 3.553076 4.609490 1.903833 4.850935 2.665546 2.658874 4.626042 4.593612 5.319435 3.760848 2.860158 6.215522 2.659718 3.541470 1.972572 4.639234 4.843815 4.606742 4.609800 2.635541 2.687372 0.000000 3.626427 4.637839 4.610372 4.905322 2.689727 4.623361 4.613150 2.665101 3.760846 5.318901 6.216873 6.226266 2.659451 3.465911 1.904220 1.971977 4.788433 4.592357 2.634683 2.657507 4.606261 3.761593 0.000000 4.705566 4.702905 6.395789 5.728135 4.840250 6.215158 4.800302 2.854637 2.860158 6.216873 8.101798 5.729102 4.050899 4.657829 4.657521 1.706554 5.731838 4.854954 2.891891 4.896408 6.232630 6.227943 2.883646 0.000000 4.711392 6.393533 4.659425 5.729850 2.851521 4.837017 6.215905 4.794841 6.215521 6.226267 5.729102 8.099206 4.049603 4.649679 1.706325 4.699703 5.728290 6.232689 4.855256 2.891236 4.897256 2.883411 2.859639 5.726738 0.000000 0.1230365 0.1229360 0.1228358 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 946 946 946 946 946 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1834.93977555301 -1837.39726376276 -2.457488209748 -1821.44328068413 15.953983078630 -1805.08137342538 16.361907258750 -1839.31498772591 -34.233614300527 -1832.83119915852 6.483788567385 -1840.83970720239 -8.008508043875 -1841.33246155775 -0.492754355356 -1841.42332233533 -0.090860777578 -1841.46610728567 -0.042784950339 -1841.47270975075 -0.006602465081 -1841.47325042127 -0.000540670519 -1841.47334519367 -0.000094772397 -1841.47336375553 -0.000018561867 -1841.47337254228 -0.000008786746 -1841.47341941546 -0.000046873186 -1841.47342929780 -0.000009882331 -1841.47343247334 -0.000003175544 -1841.47343301613 -0.000000542791 -1841.47343308872 -0.000000072586 -1841.47343308951 -0.000000000792 -1841.47343309595 -0.000000006438 -1841.47343309596 -0.000000000009 -1841.47343310 23 1.564216727719e+03 -1.247289917516e+04 4.968333199753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2812200 IEndB= 2812200 NGot= 2684354560 MDV= 2682481561 LenX= 2682481561 LenY= 2681559001 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Mo Mo Mo O O O O O O O O O O Mo Mo Mo O O O O O O O O O 1.739587 1.753267 1.741287 -0.553549 -0.720167 -0.716223 -0.719823 -0.717154 -0.722638 -0.723573 -0.552881 -0.555121 -0.506024 1.739587 1.753268 1.741287 -0.553549 -0.720169 -0.716222 -0.719823 -0.717153 -0.722638 -0.723573 -0.552881 -0.555121 PT11232.400S 2023-03-10T17:11:45.000 -18.79478 -18.78504 -18.78504 -18.78500 -18.78499 -18.78493 -18.78492 -18.78478 -18.78477 -18.78474 -18.78473 -18.78467 -18.78467 -18.74660 -2.55045 -2.55014 -2.55003 -2.54988 -2.54987 -2.54972 -1.60008 -1.59746 -1.59741 -1.59730 -1.59535 -1.59528 -1.59069 -1.59043 -1.59036 -1.58763 -1.58758 -1.58745 -1.58706 -1.58700 -1.58688 -1.58467 -1.58462 -1.58444 -0.89180 -0.86696 -0.86682 -0.86272 -0.86268 -0.86263 -0.85469 -0.84947 -0.84945 -0.84934 -0.84026 -0.84024 -0.84008 -0.84003 -0.83992 -0.83658 -0.83648 -0.83644 -0.82222 -0.44706 -0.43725 -0.43718 -0.43141 -0.43140 -0.43134 -0.42607 -0.40721 -0.40705 -0.40697 -0.39585 -0.39578 -0.39554 -0.38309 -0.38307 -0.38299 -0.37025 -0.37006 -0.36994 -0.36769 -0.36752 -0.36735 -0.35755 -0.34341 -0.34308 -0.34248 -0.34213 -0.34201 -0.34189 -0.34168 -0.34167 -0.32396 -0.31398 -0.31393 -0.31376 -0.31126 -0.31105 -0.31075 -0.30817 -0.30799 -0.30621 -0.30608 -0.28398 -0.28306 -0.28272 -0.28027 -0.28020 -0.28007 -0.27889 -0.27885 -0.27871 -0.25689 -0.25681 -0.25658 -0.25229 -0.25144 -0.25118 -0.14767 -0.14697 -0.13831 -0.13750 -0.13621 -0.12325 -0.12301 -0.12250 -0.09903 -0.09854 -0.09810 -0.09697 -0.09686 -0.09658 -0.08825 -0.07460 -0.07391 -0.07267 -0.05782 -0.05760 -0.05173 -0.00043 0.01518 0.01528 0.01540 0.01658 0.01688 0.01801 0.02189 0.02195 0.03063 0.03069 0.03097 0.05544 0.05552 0.05578 0.05855 0.05872 0.07886 0.07888 0.07890 0.08009 0.08472 0.08488 0.08494 0.09958 0.10903 0.10904 0.10927 0.12990 0.12997 0.13015 0.13435 0.13445 0.21248 0.23653 0.23717 0.24035 0.24495 0.24573 0.27243 0.27254 0.27288 0.28392 0.28457 0.28490 0.28538 0.28733 0.28780 0.28793 0.32644 0.32941 0.32957 0.32968 0.33514 0.34111 0.34116 0.34416 0.34496 0.34649 0.34818 0.35023 0.35034 0.35535 0.35592 0.36341 0.36363 0.36436 0.39594 0.40984 0.41027 0.41092 0.43315 0.43326 0.43365 0.43369 0.43408 0.45814 0.45840 0.45870 0.45887 0.47506 0.47596 0.47728 0.49344 0.49349 0.50981 0.51069 0.51094 0.51951 0.52182 0.52225 0.52455 0.52505 0.52578 0.54530 0.54537 0.54542 0.55335 0.55410 0.55416 0.55744 0.58715 0.59369 0.59408 0.59417 0.60469 0.60495 0.61616 0.61641 0.62376 0.64014 0.64139 0.64216 0.65087 0.65109 0.65140 0.69057 0.69364 0.69375 0.69386 0.69767 0.69802 0.70034 0.70106 0.70760 0.70793 0.72806 0.73038 0.73108 0.81750 0.81927 0.81997 0.82174 0.83195 0.83244 0.83386 0.86588 0.86602 0.86656 0.87407 0.87505 0.87672 0.89675 0.89822 0.90698 0.93644 0.94613 0.94677 0.94735 0.96552 0.96744 0.97205 0.97313 0.98045 0.99619 0.99763 0.99841 1.00229 1.00690 1.00817 1.02249 1.03025 1.03166 1.03465 1.03599 1.03921 1.04019 1.04133 1.04586 1.04935 1.04985 1.05347 1.06092 1.06208 1.06314 1.10103 1.10394 1.10542 1.13121 1.13217 1.17745 1.17772 1.17797 1.19649 1.20181 1.20331 1.21190 1.21217 1.22209 1.22465 1.22545 1.23675 1.24013 1.25040 1.25311 1.25358 1.25751 1.26031 1.26543 1.26651 1.26675 1.26812 1.27108 1.27424 1.31223 1.31514 1.32006 1.32084 1.32683 1.32757 1.34107 1.34424 1.34542 1.34761 1.34765 1.34836 1.36836 1.36975 1.37280 1.41822 1.44243 1.44405 1.44769 1.44839 1.44921 1.45233 1.45307 1.47563 1.47613 1.47736 1.47811 1.47958 1.48168 1.49589 1.51141 1.51669 1.51744 1.51987 1.52049 1.52500 1.53196 1.53435 1.53636 1.56219 1.56388 1.56458 1.57226 1.58768 1.59163 1.59206 1.59431 1.59548 1.60883 1.60922 1.61021 1.62668 1.63268 1.63687 1.64661 1.64662 1.64733 1.64778 1.65161 1.65217 1.65249 1.65349 1.65592 1.71278 1.71345 1.72376 1.72417 1.72443 1.73538 1.76656 1.77040 1.80428 1.80497 1.84747 1.84805 1.84968 1.85031 1.85109 1.85191 1.88582 1.88698 1.89465 1.90949 1.93052 1.93749 1.93811 1.94224 1.94319 1.94947 1.95457 1.95830 1.95904 1.98646 1.98722 1.98805 2.00554 2.01055 2.01170 2.01329 2.01868 2.02023 2.02304 2.04137 2.04192 2.04227 2.08273 2.08310 2.08376 2.08566 2.08630 2.09459 2.09549 2.10143 2.10634 2.10680 2.18131 2.18217 2.20292 2.20327 2.20334 2.21112 2.28110 2.28173 2.28208 2.31447 2.32079 2.32471 2.33301 2.33464 2.33706 2.33771 2.33958 2.34053 2.34146 2.34272 2.34748 2.35526 2.35659 2.40476 2.41481 2.41593 2.41759 2.44509 2.45657 2.46314 2.49359 2.49854 2.50680 2.58604 2.58926 2.60050 2.61605 2.61967 2.62797 2.62815 2.62848 2.63140 2.63227 2.63275 2.63365 2.63408 2.63470 2.65622 2.65703 2.65731 2.65842 2.65867 2.68269 2.68293 2.68377 2.77372 2.77397 2.77448 2.88326 2.94943 2.95168 2.95493 2.96913 2.98366 2.98516 3.00057 3.00205 3.01876 3.07830 3.07934 3.08017 3.13483 3.13538 3.13614 3.16092 3.21406 3.21423 3.23882 3.26698 3.26798 3.27296 3.27669 3.27685 3.32315 3.32480 3.34099 3.35287 3.35363 3.35475 3.35756 3.36321 3.36943 3.39339 3.47862 3.51697 3.51981 3.52648 3.53589 3.54956 3.56433 3.56701 3.58181 3.59286 3.60291 3.87032 3.90126 3.93549 3.93604 3.95645 3.95691 3.95741 4.95001 4.95160 4.95173 4.96009 4.96133 4.96242 4.96271 4.96273 4.97551 4.97584 4.97609 4.97654 4.97666 4.97819 4.97842 4.97886 4.97891 4.97917 4.98009 4.98511 4.98747 4.98793 4.98927 4.99140 4.99148 4.99153 4.99280 4.99298 4.99309 4.99505 4.99514 4.99522 4.99525 4.99551 4.99860 4.99884 4.99902 4.99950 4.99999 5.00245 5.00262 5.00286 5.00316 5.00467 5.00503 5.00718 5.00724 5.00744 5.00849 5.01930 5.02053 5.02550 5.02698 5.02950 5.03108 5.03341 5.03497 5.03650 5.03717 5.03887 5.05395 5.05427 5.05785 5.05980 5.06079 5.06329 5.07036 5.07066 5.07113 5.07140 5.07200 5.08032 5.08117 5.08364 5.08537 5.08600 5.08715 5.09006 5.09562 5.09659 5.09848 5.10156 5.11514 5.11590 5.11688 5.12362 5.12425 5.12915 5.13780 5.13827 5.14180 5.14199 5.14430 5.15125 5.15293 5.15492 5.16083 5.16157 5.16334 5.16451 5.16618 5.16760 5.17097 5.17154 5.17822 5.18944 5.21321 5.22018 5.22203 5.22248 5.23694 5.24114 5.24980 5.26527 5.26752 5.26808 5.29925 5.30272 5.30620 5.30667 5.31168 5.31256 5.31485 5.31936 5.31979 5.32007 5.32126 5.34161 5.34305 5.36486 5.36688 5.36789 5.36908 6.07758 6.07760 6.08499 6.08509 6.08524 6.11413 6.12023 6.12077 6.12122 6.12139 6.15696 6.15719 6.15856 6.16434 6.17361 6.17398 6.18750 6.18975 6.19028 6.20513 6.20535 6.20773 6.21170 6.21194 6.23130 6.23310 6.23327 6.24401 6.26416 6.26453 6.32529 6.32829 6.32911 6.34176 6.34237 6.34282 6.34527 6.34592 6.35285 6.36920 6.36957 6.37321 6.40649 6.40712 6.40730 6.40863 6.40876 6.41405 6.41720 6.41823 6.42759 6.42834 6.43042 6.43154 6.44209 6.44351 6.44667 6.44717 6.44803 6.53356 6.53872 6.54373 6.54443 6.59215 6.63412 6.63584 6.64390 6.64809 6.65166 6.68802 6.68969 6.68982 6.69394 6.69628 6.70106 6.71279 6.71399 6.75492 6.75897 6.76072 6.76398 6.76577 6.77364 6.78472 6.79365 6.79636 6.79853 6.80397 6.83348 6.83420 6.83830 6.83945 6.84167 6.86651 6.86739 24.76958 25.11030 25.11184 25.11627 25.16195 25.16297 43.04238 43.32538 43.32621 43.32692 43.36717 43.36762 43.41839 43.44897 43.45015 43.45175 43.46779 43.48189 43.48197 43.50999 43.51041 43.53850 43.53909 43.53968 43.96529 85.98569 86.10306 86.10368 86.10518 86.12086 86.12127 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Mo Mo Mo O O O O O O O O O O Mo Mo Mo O O O O O O O O O 1.565026 1.565020 1.565001 -0.548843 -0.576020 -0.576936 -0.578241 -0.578902 -0.577583 -0.580029 -0.548403 -0.548437 -1.163304 1.565026 1.565020 1.565001 -0.548843 -0.576021 -0.576936 -0.578241 -0.578902 -0.577584 -0.580029 -0.548402 -0.548437 -2.00000 -26.6431 -93.8239 -61.2799 115.1868 -367.0428 -1209.6283 -683.9804 -260.1585 -170.0002 -598.4941 386.5077 -456.0778 69.5701 -260.1585 -170.0002 -598.4941 -2644.0650 -17542.8072 -8102.2069 -3353.7107 -3584.5035 -2341.6218 -1897.5394 -6680.1220 -7716.0208 -1659.9399 -18681.6547 -259823.3685 -92049.0260 -25930.9454 -16919.3029 -48526.2728 -112006.1928 -22442.1362 -79018.0326 -38616.8626 -18512.7291 -78529.4221 -22880.7788 -21377.3370 -18533.3264 GINC-KIMIK2200 MSEGADO 2023-03-10T00:00:00.000 0 geometry connectivity -2 1 Version=EM64L-G09RevD.01 HF=-1841.4734331 RMSD=6.665e-09 Dipole=0.0000022,0.0000007,0.0000006 Quadrupole=287.3590298,-339.0826994,51.7236695,-193.4214946,-126.390989,-444.9657474 PG=C01 [X(Mo6O19)] 0 3.1425828217 7.4754843402 6.0287521913 0 0.4603912652 9.4131030197 6.2388159759 0 2.6865493036 9.4014287364 8.6938784736 0 3.4726435131 5.8283188308 5.7290630595 0 4.9625226117 8.2604252181 6.2104833807 0 3.0284753908 7.608213724 7.9157161397 0 1.2647458859 7.6275618996 5.8825938265 0 3.2413399221 8.2813420163 4.2198839978 0 1.0166220359 9.7800911897 4.3822150706 0 0.8440371211 9.0728428016 8.0726880863 0 2.5909512289 9.0789377197 10.366956134 0 -1.2111340956 9.106908987 6.0845632047 0 2.7734739761 9.7667986349 6.3790598008 0 2.4043656845 12.0581134957 6.7293676937 0 5.0865575815 10.1204917209 6.5193042747 0 2.8603985234 10.1321716785 4.064241656 0 2.0743053913 13.7052788989 7.0290580772 0 0.5844272666 11.2731732607 6.547636937 0 2.5184728027 11.9253856797 4.842402771 0 4.2822008273 11.9060338348 6.8755259223 0 2.3056087551 11.2522544543 8.5382372197 0 4.5303267751 9.7535065561 8.3759054155 0 4.7029105741 10.4607546622 4.6854313879 0 2.9559964131 10.4546599518 2.3911634864 0 6.758082425 10.4266886881 6.6735568171