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 0 861.4268800000001 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:25NbNbNbO1OOOOOOO1O1O0NbNbNbO1OOOOOOO1O1/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-142877.inp" -scrdir="/scratch/" chk=Nb6_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 nb6 TZ OPT 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 93 93 93 16 16 16 16 16 16 16 16 16 16 93 93 93 16 16 16 16 16 16 16 16 16 92.9060000 92.9060000 92.9060000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 92.9060000 92.9060000 92.9060000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 9 9 9 0 0 0 0 0 0 0 0 0 0 9 9 9 0 0 0 0 0 0 0 0 0 -199.2600000 -199.2600000 -199.2600000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -199.2600000 -199.2600000 -199.2600000 -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: "Nb6_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 3.388345 0.000000 3.389991 3.392759 0.000000 1.826924 4.856123 4.855364 0.000000 2.017801 4.788911 3.672670 2.996010 0.000000 2.012900 3.675405 2.015688 2.990220 2.782428 0.000000 2.012286 2.019439 3.686590 2.989688 3.938676 2.793962 0.000000 2.016305 3.686640 4.790097 2.996987 2.770480 3.936949 2.791000 0.000000 3.669118 2.019979 4.797152 5.052591 4.820591 4.823215 2.774893 2.790266 0.000000 3.655871 2.010647 2.016843 5.038264 4.810680 2.771236 2.778717 4.817799 3.938295 0.000000 4.857182 4.859478 1.827203 5.972061 5.058885 2.995835 5.073175 6.499548 6.506249 2.999028 0.000000 4.860275 1.827633 4.853738 5.980264 6.501724 5.060248 3.003511 5.085058 3.005558 2.983978 5.967780 0.000000 2.396118 2.397650 2.399566 4.223041 2.782305 2.784350 2.787951 2.782261 2.788782 2.780764 4.226769 4.225247 0.000000 4.792204 3.391051 3.390676 6.619125 4.784701 4.788315 4.793602 4.786118 3.685488 3.684371 4.858439 4.854460 2.396086 0.000000 3.390971 4.795329 3.390140 4.856172 2.011368 3.672290 4.792109 3.659977 4.793731 4.786696 4.857712 6.622912 2.397679 3.388452 0.000000 3.389200 3.388699 4.795076 4.856871 3.672840 4.787722 3.667525 2.012194 2.013590 4.783126 6.622279 4.862446 2.395510 3.388595 3.391283 0.000000 6.619119 4.856242 4.857350 8.446042 6.494169 6.497612 6.501895 6.494627 5.070115 5.073098 5.975501 5.967340 4.223002 1.826918 4.856272 4.854973 0.000000 4.784612 2.011454 3.674136 6.494075 5.564478 4.820441 3.938775 4.826567 2.794033 2.792264 5.059975 2.985877 2.782174 2.017730 4.788881 3.671327 2.995951 0.000000 4.789411 3.673111 4.790278 6.499079 4.821483 5.568197 4.821423 3.936483 2.793028 4.825085 6.499507 5.059891 2.783847 2.012922 3.676133 2.016316 2.990322 2.782621 0.000000 4.793487 4.792114 3.668629 6.501794 3.938696 4.820190 5.575817 4.821351 4.838240 4.824944 5.051700 6.498419 2.787866 2.012342 2.019434 3.685372 2.989842 3.938617 2.794276 0.000000 4.785009 3.659394 2.011646 6.493155 4.825605 3.934286 4.820387 5.564981 4.822966 2.780640 2.992724 5.033190 2.782720 2.016312 3.685958 4.787599 2.996909 2.770317 3.936975 2.790611 0.000000 3.684609 4.792754 2.013074 5.068925 2.793648 2.791251 4.837142 4.822848 5.578161 3.937285 2.990415 6.497835 2.789380 3.668720 2.019999 4.794681 5.052006 4.819763 4.823403 2.774722 2.788988 0.000000 3.685280 4.788009 4.785986 5.074206 2.792668 4.825327 4.826274 2.782159 3.939463 5.561370 6.495320 6.501999 2.780607 3.656881 2.010929 2.017421 5.039490 4.811847 2.772847 2.779262 4.818122 3.938652 0.000000 4.856737 4.855587 6.622408 5.974906 5.058756 6.497092 5.049987 2.991789 2.988874 6.492322 8.449611 5.981767 4.222842 4.855575 4.858240 1.827332 5.971592 5.056943 2.994984 5.072131 6.497202 6.504198 2.998530 0.000000 4.854342 6.622862 4.862656 5.967239 2.985704 5.058621 6.498354 5.034111 6.499243 6.500193 5.982667 8.450465 4.225219 4.860337 1.827576 4.853404 5.980412 6.501651 5.061317 3.003490 5.083924 3.005135 2.984389 5.968085 0.000000 0.1184113 0.1183908 0.1183333 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 41. Defaulting to unpruned grid for atomic number 41. Defaulting to unpruned grid for atomic number 41. Defaulting to unpruned grid for atomic number 41. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 939 946 946 946 946 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1769.91676781365 -1771.47901127652 -1.562243462872 -1771.97378607862 -0.494774802100 -1739.02642578282 32.947360295804 -1772.35689532377 -33.330469540948 -1774.59557908604 -2.238683762273 -1774.92420532779 -0.328626241748 -1775.00523913457 -0.081033806781 -1775.02975262640 -0.024513491829 -1775.03236526251 -0.002612636115 -1775.03268610468 -0.000320842165 -1775.03271201758 -0.000025912906 -1775.03271903413 -0.000007016543 -1775.03271924095 -0.000000206821 -1775.03271959510 -0.000000354153 -1775.03271961297 -0.000000017870 -1775.03271962617 -0.000000013203 -1775.03271962686 -0.000000000689 -1775.03271962701 -0.000000000149 -1775.03271963 19 1.538762232687e+03 -1.178534200552e+04 4.736464917183e+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 Nb Nb Nb O O O O O O O O O O Nb Nb Nb O O O O O O O O O 2.145880 2.152587 2.157039 -1.132434 -1.254813 -1.255405 -1.253097 -1.257501 -1.266383 -1.259067 -1.133198 -1.133875 0.976179 2.147107 2.152734 2.163259 -1.132558 -1.255001 -1.257151 -1.253225 -1.257033 -1.264241 -1.261494 -1.134400 -1.133910 PT8972.200S 2023-03-10T18:14:10.000 -18.65511 -18.64879 -18.64878 -18.64875 -18.64874 -18.64874 -18.64873 -18.64868 -18.64867 -18.64867 -18.64866 -18.64858 -18.64857 -18.64452 -2.17126 -2.17077 -2.17068 -2.17066 -2.17046 -2.17040 -1.28247 -1.27923 -1.27921 -1.27918 -1.27596 -1.27594 -1.27592 -1.27579 -1.27575 -1.27133 -1.27133 -1.27127 -1.27067 -1.27066 -1.27062 -1.26734 -1.26734 -1.26733 -0.74879 -0.72809 -0.72790 -0.72590 -0.72104 -0.72097 -0.72081 -0.71128 -0.71127 -0.71112 -0.70335 -0.70329 -0.70310 -0.70305 -0.70300 -0.69779 -0.69764 -0.69758 -0.69542 -0.28317 -0.28245 -0.28243 -0.28232 -0.27974 -0.27954 -0.27732 -0.25812 -0.25799 -0.25788 -0.25044 -0.25034 -0.25016 -0.24241 -0.24231 -0.24217 -0.22894 -0.22878 -0.22861 -0.21735 -0.21343 -0.21335 -0.21326 -0.20649 -0.20645 -0.20443 -0.20442 -0.20436 -0.20342 -0.20338 -0.20332 -0.20209 -0.18781 -0.18770 -0.18462 -0.18457 -0.18454 -0.17283 -0.17268 -0.17258 -0.16615 -0.16604 -0.16326 -0.16311 -0.16297 -0.16150 -0.16148 -0.16134 -0.15780 -0.15768 -0.15765 -0.14664 -0.14648 -0.14631 -0.13063 -0.13055 -0.13045 0.00738 0.00743 0.00782 0.01638 0.01639 0.01642 0.01877 0.01886 0.01898 0.02750 0.02757 0.02759 0.03276 0.03277 0.03967 0.03981 0.03985 0.04349 0.04360 0.04369 0.04913 0.04933 0.04947 0.07065 0.07406 0.07407 0.07408 0.07470 0.07474 0.07498 0.07550 0.07801 0.07804 0.07808 0.08938 0.08944 0.10333 0.10335 0.10335 0.12139 0.12694 0.12697 0.12704 0.14819 0.14829 0.17602 0.17638 0.17650 0.18200 0.18218 0.18241 0.18646 0.18657 0.22455 0.25420 0.26474 0.26486 0.28063 0.28102 0.28104 0.29901 0.29927 0.29935 0.31508 0.31548 0.31683 0.31695 0.31703 0.32501 0.32552 0.32591 0.33414 0.33867 0.33896 0.33917 0.34488 0.34495 0.34511 0.34837 0.34845 0.34856 0.35287 0.35289 0.37551 0.37564 0.37568 0.38760 0.38782 0.43881 0.44170 0.44179 0.45726 0.45776 0.45809 0.48535 0.48595 0.48627 0.49770 0.49804 0.49860 0.50240 0.53865 0.53881 0.53941 0.54819 0.54836 0.54849 0.54926 0.54944 0.56205 0.56217 0.56221 0.57153 0.57179 0.57194 0.57353 0.57355 0.57398 0.61115 0.61137 0.61160 0.61344 0.61635 0.61652 0.63619 0.63648 0.63685 0.64016 0.67716 0.67791 0.67838 0.68836 0.68864 0.68899 0.72135 0.72204 0.72236 0.73877 0.73894 0.73904 0.74371 0.74398 0.74416 0.76242 0.76249 0.77055 0.77058 0.79174 0.79190 0.79206 0.84413 0.84429 0.84488 0.87479 0.87560 0.87640 0.88845 0.89113 0.89123 0.89152 0.90290 0.90682 0.90718 0.91934 0.91961 0.92020 0.96458 0.96535 0.96607 0.97431 0.97449 0.99949 1.00002 1.00036 1.01959 1.03007 1.04058 1.04078 1.04092 1.04408 1.04518 1.04529 1.04700 1.04836 1.04940 1.04958 1.04975 1.08153 1.08191 1.08203 1.08209 1.08220 1.08297 1.08335 1.08409 1.08439 1.11062 1.11131 1.11179 1.14602 1.14612 1.16923 1.17008 1.17087 1.20398 1.21525 1.21670 1.21753 1.23403 1.23425 1.23473 1.23564 1.23599 1.24697 1.24764 1.24825 1.24873 1.25123 1.25125 1.25141 1.25225 1.25251 1.27995 1.28007 1.28109 1.28346 1.28396 1.28420 1.29188 1.29223 1.29432 1.30033 1.30092 1.30098 1.35054 1.35179 1.35231 1.37380 1.37584 1.37630 1.37818 1.37836 1.37879 1.42159 1.42217 1.42276 1.43793 1.43865 1.43954 1.48693 1.48695 1.48749 1.50164 1.50360 1.50513 1.50594 1.53924 1.53941 1.53973 1.53981 1.54696 1.54723 1.54725 1.56323 1.56400 1.56446 1.57295 1.57318 1.57343 1.57746 1.58905 1.59815 1.59829 1.61589 1.61661 1.61723 1.62863 1.64211 1.64243 1.64318 1.64802 1.64868 1.66613 1.66735 1.66774 1.67741 1.67801 1.67841 1.69890 1.69914 1.70410 1.70511 1.70586 1.71754 1.77946 1.85822 1.87905 1.87959 1.88978 1.88983 1.89073 1.89667 1.91150 1.91227 1.91309 1.94291 1.94308 1.94461 1.95452 1.95470 1.95505 1.96970 1.97039 1.97100 1.98862 1.98869 1.98907 2.02796 2.02868 2.02910 2.04138 2.04155 2.04191 2.07530 2.07944 2.08034 2.08108 2.08148 2.08277 2.08329 2.09353 2.09447 2.09499 2.11080 2.11092 2.11204 2.11475 2.11570 2.12112 2.12174 2.19068 2.19120 2.19191 2.23825 2.23855 2.23861 2.25347 2.25358 2.25394 2.34264 2.34276 2.36534 2.36564 2.36668 2.36713 2.36811 2.36954 2.37686 2.37735 2.37807 2.37899 2.38832 2.38842 2.38886 2.41142 2.41161 2.41192 2.45491 2.46727 2.46746 2.48827 2.48950 2.49007 2.54394 2.54447 2.70362 2.70390 2.70431 2.70978 2.70995 2.71008 2.71103 2.71124 2.71131 2.73638 2.73643 2.73662 2.75842 2.75845 2.75873 2.77373 2.77399 2.80477 2.80517 2.80548 2.87181 2.87290 2.87421 2.96122 2.96737 2.96754 2.96856 3.00109 3.00276 3.00547 3.02036 3.02076 3.02292 3.03733 3.03798 3.03811 3.12968 3.15088 3.15210 3.15259 3.19861 3.19944 3.23918 3.23952 3.26301 3.26786 3.26935 3.27015 3.35462 3.36483 3.36600 3.36685 3.39300 3.39337 3.39603 3.45892 3.46072 3.46362 3.56385 3.56414 3.57315 3.57362 3.57483 3.58801 3.58917 3.58952 3.59324 3.59371 3.59469 3.70172 3.74972 3.75028 3.77908 3.77993 3.78091 3.98720 5.08552 5.08876 5.08891 5.09422 5.09431 5.09455 5.09685 5.09712 5.09843 5.10557 5.10561 5.10573 5.10682 5.10690 5.10707 5.10715 5.10732 5.10823 5.10833 5.10843 5.11547 5.11569 5.11577 5.11957 5.11965 5.11988 5.12020 5.12027 5.12030 5.12119 5.12123 5.12135 5.12136 5.12142 5.12302 5.12304 5.12311 5.12406 5.12412 5.12415 5.12625 5.12631 5.12982 5.12998 5.13010 5.13145 5.13153 5.13164 5.13766 5.14248 5.14276 5.14282 5.14288 5.14319 5.15936 5.15973 5.15992 5.16297 5.16318 5.16341 5.16448 5.16462 5.16490 5.17545 5.17555 5.17681 5.17708 5.17733 5.17738 5.18109 5.18157 5.18176 5.18515 5.18527 5.18548 5.18808 5.18838 5.18859 5.19522 5.19541 5.19559 5.21210 5.21232 5.21256 5.21762 5.21804 5.21872 5.21968 5.22009 5.22514 5.22944 5.22947 5.22965 5.23256 5.23264 5.23742 5.23774 5.23817 5.23834 5.24392 5.24416 5.24424 5.25062 5.25076 5.25092 5.25102 5.26628 5.27914 5.27945 5.27988 5.30508 5.30581 5.30622 5.30718 5.30724 5.30767 5.33709 5.33710 5.35969 5.36031 5.37000 5.37043 5.37081 5.37471 5.37530 5.37563 5.37966 5.38204 5.38245 5.38253 5.40923 5.40971 5.41037 6.20364 6.20368 6.21026 6.21127 6.21136 6.21154 6.24345 6.24470 6.24473 6.24492 6.26973 6.27014 6.27154 6.27179 6.27185 6.27212 6.27229 6.27233 6.29314 6.29336 6.31376 6.32417 6.32865 6.32916 6.32963 6.34562 6.34569 6.34605 6.37292 6.37302 6.41435 6.41439 6.41464 6.43120 6.43147 6.43178 6.44328 6.44338 6.44388 6.45813 6.45839 6.45860 6.48592 6.48673 6.48742 6.49188 6.49222 6.49255 6.49517 6.49520 6.49583 6.50460 6.50559 6.50658 6.53431 6.53472 6.53810 6.53892 6.53937 6.60226 6.61125 6.61240 6.61329 6.63051 6.69236 6.69397 6.69583 6.72017 6.72077 6.73779 6.73891 6.74024 6.75002 6.75027 6.75977 6.76137 6.76208 6.82910 6.82943 6.82952 6.83293 6.84098 6.84120 6.84270 6.84304 6.84310 6.84335 6.84362 6.84365 6.85972 6.85976 6.86039 6.86290 6.90707 6.90720 22.46103 22.84151 22.84310 22.84418 22.96165 22.96229 43.13117 43.37375 43.37545 43.37639 43.39424 43.40564 43.40610 43.50565 43.50604 43.51812 43.51855 43.51956 43.57005 43.57101 43.57189 43.57219 43.57244 43.57378 44.01748 79.34848 79.48867 79.48934 79.48974 79.53335 79.53362 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 Nb Nb Nb O O O O O O O O O O Nb Nb Nb O O O O O O O O O 1.395433 1.396767 1.394699 -0.871052 -0.821340 -0.821728 -0.822707 -0.821095 -0.823982 -0.819596 -0.871166 -0.871497 -1.286091 1.395507 1.396854 1.395458 -0.871058 -0.821356 -0.822072 -0.822742 -0.820824 -0.823707 -0.820058 -0.871204 -0.871445 -8.00000 -106.5713 -375.2989 -245.1001 460.7393 -760.4821 -4130.1686 -2028.1276 -1040.7944 -679.5417 -2393.7604 1545.7773 -1823.9091 278.1318 -1040.7944 -679.5417 -2393.7604 -4688.0165 -49415.5025 -18865.9260 -11453.3259 -7427.0830 -4849.7233 -5621.9490 -19807.1189 -26342.6705 -6636.2466 -31252.3670 -623016.8317 -184592.8336 -46124.4016 -30051.6828 -136681.0785 -315497.3723 -52197.1194 -183885.5793 -78033.8716 -36321.9264 -214270.3132 -47398.7951 -72969.7445 -54911.7980 GINC-KIMIK2200 MSEGADO 2023-03-10T00:00:00.000 0 nb6 TZ OPT -8 1 Version=EM64L-G09RevD.01 HF=-1775.0327196 RMSD=8.507e-09 Dipole=0.0005218,-0.0013751,0.0079149 Quadrupole=1149.247636,-1356.0318265,206.7841905,-773.8051771,-505.2226079,-1779.7023076 PG=C01 [X(Nb6O19)] 0 3.190337 7.439485 5.990568 0 0.415325 9.372536 6.199143 0 2.664693 9.353111 8.738981 0 3.511247 5.665181 5.696436 0 5.053923 8.182153 6.207392 0 3.029166 7.515313 7.995572 0 1.182096 7.528549 5.899294 0 3.227995 8.200655 4.123836 0 0.928385 9.772541 4.286793 0 0.751276 9.084946 8.160553 0 2.580429 9.037257 10.536704 0 -1.384361 9.078699 6.076533 0 2.773528 9.767065 6.377898 0 2.356641 12.094266 6.767216 0 5.131696 10.161095 6.55859 0 2.882245 10.180242 4.020795 0 2.035618 13.868356 7.062473 0 0.493149 11.351554 6.550398 0 2.517722 12.019552 4.762141 0 4.36492 12.005029 6.858716 0 2.319285 11.332074 8.633545 0 4.617718 9.76073 8.470639 0 4.796932 10.449034 4.596739 0 2.965613 10.495929 2.22287 0 6.931275 10.454615 6.682675