Gaussian 09 10-Mar-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 34 34 (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 0 0 0 0 0 0 0 0 0 1183.5043999999998 AuxInfo=1/0/N: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;26;27;28;29;30;31;32;33;34/rA:34MoMoMoMoMoMoMoMoO1O1O1O1O1O1O1O1O1O1O1O1O1O1OOOOOOOOOOO1O1/rB:;;;;;;;s1;s2;s1;s2;s3;s4;s3;s4;s5;s6;s5;s6;s7;s8;s1s3;s2s4;s2s5;s1s6;s1s7;s2s8;s4s7;s3s8;s5s7;s6s8;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-142187.inp" -scrdir="/scratch/" chk=Mo8O26_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 26 27 28 29 30 31 32 33 34 98 98 98 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -206.6400000 -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 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -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: "Mo8O26_TZ_Q.chk" 0.10000e-02 0.10000e-05 F 34 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 7.458296 0.000000 3.340009 5.818528 0.000000 5.818175 3.340188 5.864536 0.000000 5.823434 3.340612 3.605866 4.631539 0.000000 3.340472 5.823777 4.632284 3.605873 5.875459 0.000000 3.604511 4.657715 3.695185 3.226900 3.233333 3.698264 0.000000 4.656866 3.604760 3.226944 3.695087 3.698066 3.233429 3.706930 0.000000 1.721876 8.901672 4.712563 7.026708 7.032230 4.711167 4.589410 6.339678 0.000000 8.901428 1.721868 7.026906 4.712875 4.711449 7.032397 6.340455 4.589602 10.429703 0.000000 1.727789 8.250600 3.721151 6.825914 6.831283 3.719921 5.062063 4.948452 2.735997 9.494446 0.000000 8.250989 1.727797 6.826403 3.721361 3.720142 6.831758 4.949555 5.062328 9.495175 2.736009 9.300300 0.000000 4.626203 6.527801 1.721412 7.101463 3.694557 6.309861 4.661322 4.619743 5.642069 7.665257 5.063048 7.335900 0.000000 6.527528 4.626201 7.101662 1.721414 6.309184 3.694489 4.619636 4.661381 7.665061 5.642212 7.335553 5.062952 8.508709 0.000000 3.827979 6.786188 1.719868 6.865237 5.074786 4.939978 5.149336 3.639792 5.234986 7.737821 3.377018 8.045950 2.731699 7.850637 0.000000 6.786000 3.828022 6.865025 1.719863 4.938922 5.074876 3.639672 5.149127 7.737878 5.235277 8.045632 3.377123 7.850114 2.731718 8.110680 0.000000 6.536763 4.626334 3.702145 6.309282 1.721299 7.114779 4.627840 4.666228 7.674884 5.639682 7.345482 5.060630 3.038996 7.954883 4.993037 6.653882 0.000000 4.626405 6.537084 6.309981 3.702318 7.114659 1.721292 4.666403 4.628021 5.639611 7.675075 5.060684 7.345893 7.955480 3.039070 6.654956 4.993323 8.523095 0.000000 6.796224 3.824476 5.078570 4.939935 1.720372 6.877708 3.650799 5.152054 7.749469 5.228815 8.055163 3.370972 4.990603 6.655048 6.667880 4.628953 2.730578 7.865501 0.000000 3.824359 6.796384 4.940861 5.078533 6.877821 1.720376 5.152271 3.650902 5.228458 7.749374 3.370732 8.055452 6.656005 4.990549 4.630319 6.667916 7.865794 2.730554 8.124386 0.000000 4.985938 5.105406 5.147654 3.715506 3.730517 5.143056 1.714059 5.199980 5.564612 6.821922 6.587594 4.792100 5.749627 5.123048 6.726703 3.278785 5.141796 5.743668 3.301710 6.723775 0.000000 5.104396 4.986019 3.715571 5.147601 5.142966 3.730544 5.199939 1.714059 6.820888 5.564573 4.790696 6.587718 5.123296 5.749777 3.278940 6.726554 5.743643 5.141959 6.723649 3.301752 6.798074 0.000000 1.925791 7.048911 1.913180 6.254223 4.729723 4.524629 3.542752 4.460726 2.901409 8.458853 2.755501 7.825630 2.780232 7.351843 2.826948 7.104835 5.030214 6.049871 5.814765 4.977445 4.870323 4.996496 0.000000 7.048446 1.925730 6.254236 1.913220 4.524106 4.729652 4.460939 3.542718 8.458575 2.901638 7.824882 2.755398 7.351739 2.780187 7.104914 2.826956 6.049341 5.030239 4.976812 5.814568 4.996800 4.870263 7.152529 0.000000 7.048707 1.925098 4.725473 4.521546 1.912623 6.259634 4.462243 3.541200 8.459346 2.899624 7.825121 2.754978 5.021333 6.046734 5.804740 4.977170 2.780271 7.360131 2.823943 7.113990 5.004345 4.862640 6.164920 3.626590 0.000000 1.925170 7.049076 4.521983 4.725445 6.259541 1.912557 3.541214 4.461981 2.899430 8.459521 2.755072 7.825765 6.047146 5.021277 4.977872 5.804873 7.360107 2.780358 7.113901 2.823898 4.862639 5.003966 3.626988 6.164826 7.152611 0.000000 2.288007 6.351705 3.718477 4.596865 4.599010 3.724484 1.771673 4.635994 2.874570 7.993263 3.980218 6.721184 4.709660 5.637322 4.984556 5.080218 5.641116 4.718200 5.088590 4.987184 2.762429 5.765062 2.658266 6.022911 6.021698 2.661213 0.000000 6.350938 2.288000 4.596828 3.718336 3.724270 4.598965 4.636112 1.771678 7.992612 2.874673 6.720082 3.980195 5.637343 4.709618 5.080137 4.984299 4.717978 5.641147 4.986951 5.088470 5.765267 2.762402 6.022741 2.658145 2.661103 6.021444 5.960059 0.000000 4.045597 4.696582 4.889555 1.974755 4.623948 2.547148 1.955952 3.695214 5.098669 6.245418 5.260992 5.116840 6.215119 2.860297 5.951194 2.843877 6.181500 2.952773 5.059023 4.244623 2.852290 5.057736 4.745277 3.697665 5.228692 2.974954 2.785863 4.539832 0.000000 4.696029 4.045775 1.974739 4.889307 2.547091 4.624287 3.695245 1.955935 6.244912 5.098788 5.116111 5.261221 2.860416 6.215037 2.843790 5.950730 2.952653 6.181807 4.244572 5.059472 5.057785 2.852353 3.697552 4.745096 2.974953 5.228717 4.539847 2.785774 4.606467 0.000000 4.056613 4.691966 2.558853 4.615497 1.972763 4.901615 1.955007 3.701869 5.107928 6.241538 5.274646 5.107279 2.956226 6.173619 4.255733 5.043141 2.866024 6.226079 2.840172 5.966107 2.853944 5.061343 2.988402 5.225338 3.694506 4.752633 2.785350 4.545186 3.766834 2.660084 0.000000 4.691343 4.056752 4.615749 2.558810 4.901249 1.972708 3.701859 1.955020 6.240956 5.108019 5.106481 5.274814 6.173810 2.956309 5.043636 4.255674 6.225797 2.866159 5.965639 2.840106 5.061307 2.853983 5.225355 2.988317 4.752453 3.694261 4.545130 2.785252 2.660027 3.766846 4.616321 0.000000 2.582813 5.026167 2.339701 3.980259 3.980590 2.352803 2.558889 2.107664 4.238789 6.367177 3.243096 6.070514 3.979444 4.948142 3.092657 5.239048 4.949644 3.992910 5.243010 3.103899 4.272298 2.995609 2.680696 4.744779 4.741439 2.686751 2.771086 3.768489 2.870338 2.547739 2.875541 2.550791 0.000000 5.025483 2.583685 3.980049 2.339515 2.352387 3.980517 2.107639 2.558717 6.366660 4.239583 6.069667 3.244058 4.947865 3.979280 5.238897 3.092401 3.992488 4.949636 3.103570 5.242916 2.995760 4.272123 4.744521 2.680883 2.686871 4.741171 3.768381 2.771136 2.547619 2.870083 2.550600 2.875342 2.870192 0.000000 0.0854265 0.0592476 0.0485949 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= 1237 1237 1250 1250 1250 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2496.64474148290 -2499.80081293872 -3.156071455813 -2454.78634287185 45.014470066870 -2469.21447635681 -14.428133484964 -2502.62047439599 -33.405998039178 -2489.24268710803 13.377787287962 -2505.06694251629 -15.824255408268 -2505.13428398569 -0.067341469396 -2505.58117555535 -0.446891569656 -2505.64044012306 -0.059264567710 -2505.65259802229 -0.012157899229 -2505.65733776156 -0.004739739279 -2505.65889694967 -0.001559188104 -2505.65867123403 0.000225715641 -2505.65833639409 0.000334839933 -2505.65846900030 -0.000132606210 -2505.65969979907 -0.001230798764 -2505.66057091151 -0.000871112445 -2505.66070200127 -0.000131089759 -2505.66073765050 -0.000035649226 -2505.66074091694 -0.000003266441 -2505.66074150164 -0.000000584703 -2505.66074152289 -0.000000021249 -2505.66074156137 -0.000000038477 -2505.66074156178 -0.000000000417 -2505.66074156205 -0.000000000262 -2505.66074156 26 2.135964602692e+03 -1.906939752654e+04 7.836482660790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 5158986 IEndB= 5158986 NGot= 2684354560 MDV= 2680913935 LenX= 2680913935 LenY= 2679212215 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 26 27 28 29 30 31 32 33 34 Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O 1.638613 1.638598 1.522956 1.522876 1.518607 1.518662 1.397638 1.397517 -0.624930 -0.624890 -0.636198 -0.636223 -0.582446 -0.582453 -0.601215 -0.601160 -0.580283 -0.580272 -0.601049 -0.601077 -0.549704 -0.549664 -0.665396 -0.665388 -0.662770 -0.662784 -0.579864 -0.579830 -0.623350 -0.623341 -0.623640 -0.623617 -0.746978 -0.746945 PT23982.400S 2023-03-10T17:43:30.000 -18.76914 -18.76780 -18.76780 -18.76762 -18.76762 -18.76750 -18.76750 -18.76659 -18.76659 -18.76649 -18.76649 -18.76553 -18.76552 -18.76406 -18.76405 -18.76374 -18.76374 -18.75923 -18.75923 -18.74456 -18.74455 -2.52896 -2.52893 -2.52324 -2.52323 -2.52310 -2.52309 -2.52239 -2.52239 -1.57570 -1.57562 -1.57128 -1.57099 -1.57091 -1.57086 -1.56974 -1.56967 -1.56957 -1.56883 -1.56873 -1.56773 -1.56557 -1.56540 -1.56539 -1.56514 -1.56375 -1.56361 -1.56233 -1.56220 -1.56123 -1.56074 -1.55907 -1.55889 -0.87094 -0.85580 -0.85021 -0.84603 -0.84511 -0.83885 -0.83671 -0.83250 -0.82759 -0.82704 -0.82332 -0.82123 -0.81959 -0.81850 -0.81556 -0.81472 -0.81448 -0.81441 -0.81418 -0.81209 -0.81207 -0.80983 -0.80715 -0.80611 -0.80198 -0.80113 -0.41960 -0.41667 -0.41141 -0.41006 -0.40967 -0.40332 -0.39922 -0.39658 -0.39056 -0.38858 -0.38590 -0.38367 -0.38038 -0.37870 -0.37542 -0.36588 -0.36548 -0.36313 -0.36238 -0.36217 -0.36007 -0.35433 -0.34972 -0.34498 -0.34454 -0.34359 -0.34353 -0.34204 -0.33984 -0.33957 -0.33903 -0.33875 -0.33074 -0.32911 -0.32730 -0.32503 -0.32341 -0.31964 -0.31767 -0.31632 -0.31286 -0.31099 -0.31063 -0.30493 -0.30017 -0.29885 -0.29682 -0.29295 -0.29071 -0.29008 -0.28383 -0.28246 -0.28199 -0.27946 -0.27639 -0.27475 -0.27189 -0.26723 -0.26584 -0.26473 -0.26426 -0.26103 -0.26095 -0.25433 -0.25367 -0.25228 -0.25103 -0.25095 -0.24988 -0.24668 -0.24631 -0.24622 -0.24595 -0.24239 -0.24198 -0.24066 -0.23966 -0.23763 -0.11763 -0.11321 -0.10282 -0.10267 -0.09901 -0.09836 -0.09613 -0.09360 -0.09244 -0.09239 -0.09183 -0.08807 -0.08768 -0.08251 -0.07921 -0.07628 -0.07623 -0.07425 -0.06827 -0.06568 -0.06068 -0.05657 -0.05373 -0.05066 -0.02532 -0.02291 -0.00198 0.00096 0.01062 0.01397 0.01455 0.01594 0.01901 0.02145 0.02213 0.02504 0.02959 0.03026 0.03363 0.03510 0.03626 0.03739 0.04178 0.04434 0.05391 0.05651 0.05810 0.05833 0.06123 0.07172 0.07254 0.07787 0.08047 0.08593 0.08818 0.08922 0.09320 0.09506 0.09824 0.10275 0.10680 0.11189 0.11654 0.11908 0.12438 0.12768 0.13076 0.13478 0.13558 0.13790 0.14800 0.15768 0.22204 0.23585 0.24109 0.24404 0.24552 0.24929 0.25081 0.25180 0.25793 0.26148 0.26195 0.27646 0.27715 0.27875 0.28410 0.28823 0.29021 0.29357 0.30297 0.30378 0.30522 0.31135 0.31695 0.32747 0.33393 0.33439 0.33723 0.33963 0.34045 0.34408 0.34433 0.34662 0.34983 0.35325 0.35330 0.35378 0.36928 0.37040 0.37345 0.37603 0.37980 0.38403 0.38437 0.38663 0.38796 0.39685 0.39753 0.40979 0.41707 0.42033 0.42430 0.42840 0.43432 0.44539 0.44562 0.44699 0.44771 0.45288 0.45881 0.46247 0.46988 0.47144 0.47478 0.47930 0.48520 0.48862 0.49164 0.49279 0.49758 0.50660 0.50728 0.50865 0.51317 0.52327 0.52595 0.52812 0.53120 0.53435 0.53927 0.54061 0.54107 0.54964 0.55088 0.55179 0.55599 0.55688 0.56729 0.56916 0.57167 0.57488 0.57886 0.58151 0.58444 0.59285 0.59978 0.60253 0.61376 0.61970 0.62557 0.63088 0.63199 0.63931 0.64234 0.64548 0.64905 0.65744 0.66224 0.66814 0.67433 0.67448 0.67869 0.67989 0.68619 0.69216 0.69331 0.69527 0.69654 0.69981 0.70884 0.72170 0.72708 0.72851 0.73717 0.74497 0.74705 0.75890 0.75997 0.76491 0.77073 0.78622 0.78886 0.79732 0.80252 0.80256 0.82375 0.82955 0.83264 0.83578 0.83763 0.85197 0.87076 0.87422 0.87641 0.88120 0.88734 0.88999 0.89634 0.90164 0.90855 0.91253 0.91727 0.92331 0.93336 0.94004 0.94384 0.94568 0.95014 0.96650 0.97021 0.97128 0.97482 0.97839 0.98314 0.98890 0.99003 0.99371 0.99947 1.00397 1.00615 1.02302 1.02366 1.02720 1.03388 1.03535 1.03852 1.05204 1.05426 1.06041 1.06916 1.07167 1.07687 1.08194 1.08225 1.08520 1.09827 1.09900 1.10209 1.10867 1.11808 1.12069 1.12293 1.12600 1.13526 1.14661 1.15142 1.15589 1.16371 1.16392 1.17495 1.18546 1.18730 1.19098 1.19530 1.19720 1.20269 1.20408 1.21708 1.22427 1.22684 1.22941 1.23232 1.23391 1.23574 1.23738 1.24402 1.25086 1.25241 1.25666 1.25881 1.26162 1.26366 1.27219 1.27285 1.27940 1.28330 1.28561 1.29121 1.29447 1.30198 1.31307 1.31467 1.32278 1.32810 1.33104 1.33404 1.34132 1.35220 1.35241 1.35368 1.36173 1.36896 1.37943 1.38381 1.39007 1.39197 1.40237 1.40340 1.41319 1.41419 1.41789 1.43376 1.43713 1.44092 1.44978 1.45180 1.46320 1.47598 1.48039 1.48688 1.49193 1.49692 1.50421 1.51189 1.51372 1.51547 1.51684 1.51710 1.52664 1.53871 1.54086 1.54225 1.54270 1.54702 1.55253 1.55327 1.56466 1.56520 1.57545 1.57710 1.57856 1.58744 1.58807 1.58832 1.58951 1.59315 1.59515 1.59713 1.59818 1.59878 1.60584 1.61192 1.61536 1.61557 1.61777 1.62846 1.63268 1.63596 1.63982 1.64004 1.65337 1.65398 1.65607 1.66169 1.66373 1.66858 1.67355 1.67817 1.68007 1.68600 1.68637 1.69352 1.69605 1.70307 1.70675 1.71850 1.72388 1.72490 1.73246 1.73382 1.73389 1.75018 1.75067 1.75807 1.77112 1.77898 1.78098 1.79342 1.80071 1.81106 1.82065 1.82168 1.82518 1.82540 1.82767 1.83031 1.84675 1.85741 1.86126 1.86839 1.86938 1.87079 1.87392 1.87910 1.88633 1.90387 1.90523 1.91735 1.93307 1.93729 1.94070 1.94093 1.94856 1.95085 1.96045 1.96460 1.97138 1.97850 1.98423 1.98645 1.99125 1.99399 2.00679 2.00839 2.00848 2.02147 2.02309 2.02726 2.03302 2.03400 2.03528 2.04272 2.05238 2.05633 2.05815 2.05917 2.07233 2.08632 2.10203 2.10548 2.10893 2.10987 2.11058 2.11411 2.11732 2.12138 2.12588 2.12604 2.13822 2.13856 2.14027 2.15092 2.15483 2.16469 2.20107 2.22512 2.22882 2.23166 2.23630 2.25336 2.25461 2.26189 2.26398 2.27683 2.28377 2.28856 2.29493 2.29658 2.30988 2.31655 2.31691 2.33703 2.33932 2.34898 2.36183 2.36564 2.37069 2.37411 2.38444 2.39512 2.39590 2.39785 2.40246 2.41768 2.42424 2.42476 2.42994 2.44571 2.45499 2.45926 2.48071 2.49945 2.51497 2.54781 2.58886 2.59054 2.59998 2.60123 2.60541 2.60648 2.60664 2.63810 2.64445 2.64657 2.64672 2.66844 2.67545 2.68198 2.68253 2.68487 2.68677 2.69066 2.69905 2.69932 2.70703 2.70737 2.71579 2.71878 2.72679 2.72779 2.73611 2.74479 2.74725 2.76611 2.76844 2.78497 2.80532 2.80896 2.82513 2.83426 2.84084 2.88514 2.93184 2.93270 2.94734 2.97951 2.98082 2.98928 2.99177 3.00994 3.01754 3.06707 3.07677 3.08150 3.11349 3.11697 3.12884 3.14410 3.14800 3.14999 3.17667 3.18252 3.19188 3.19526 3.22879 3.23033 3.23120 3.23236 3.25147 3.26296 3.26414 3.28679 3.28686 3.29640 3.33033 3.33505 3.33615 3.35314 3.37136 3.38168 3.38447 3.39172 3.39220 3.42545 3.43886 3.49270 3.50709 3.51404 3.51735 3.54026 3.57319 3.67514 3.76545 3.76893 3.81599 3.83581 3.83868 3.84647 3.85248 3.86087 3.86156 3.90184 3.91816 3.92755 3.93711 3.93772 3.93804 3.95602 3.97610 4.97926 4.98109 4.98262 4.98480 4.98507 4.98608 4.98627 4.98760 4.98934 4.98997 4.99004 4.99105 4.99152 4.99301 4.99653 4.99695 4.99861 4.99962 5.00056 5.00134 5.00302 5.00331 5.00348 5.00628 5.00700 5.00942 5.00954 5.01001 5.01051 5.01161 5.01437 5.01468 5.01558 5.01585 5.01668 5.01744 5.01769 5.01842 5.01876 5.01884 5.01920 5.01982 5.01986 5.02009 5.02047 5.02113 5.02159 5.02218 5.02243 5.02284 5.02423 5.02446 5.02516 5.02519 5.02561 5.02580 5.02644 5.02797 5.02825 5.02904 5.02999 5.03016 5.03033 5.03223 5.03260 5.03344 5.03418 5.03504 5.03534 5.03679 5.03797 5.03803 5.03998 5.04217 5.04294 5.04379 5.04695 5.04818 5.04943 5.04979 5.05076 5.05190 5.05242 5.05458 5.05744 5.06006 5.06527 5.06723 5.06822 5.06877 5.07093 5.07115 5.07331 5.07444 5.07788 5.07871 5.07948 5.08057 5.08079 5.08219 5.08632 5.08657 5.08665 5.08735 5.09407 5.09474 5.10208 5.10301 5.10303 5.10556 5.10788 5.11267 5.12075 5.12598 5.12902 5.13024 5.13086 5.13607 5.13747 5.14323 5.14528 5.14587 5.14759 5.15357 5.15367 5.15400 5.15428 5.16025 5.16326 5.16712 5.16816 5.16942 5.16973 5.17715 5.18160 5.18218 5.18536 5.18687 5.19207 5.19582 5.20010 5.20060 5.20653 5.21064 5.21084 5.21185 5.21629 5.21825 5.21905 5.22081 5.22518 5.22780 5.23457 5.23821 5.24374 5.24490 5.25538 5.25741 5.25886 5.27367 5.28391 5.28583 5.28786 5.29820 5.30822 5.31996 5.33576 5.33609 5.34075 5.34454 5.36332 5.36378 5.37230 5.39320 5.39563 5.40298 5.40567 5.40706 5.41032 5.42239 5.43555 5.44784 6.09399 6.09769 6.09922 6.10836 6.11314 6.11354 6.11361 6.12432 6.12654 6.13424 6.13831 6.14332 6.14432 6.14577 6.15072 6.15486 6.15800 6.16360 6.16469 6.16578 6.17125 6.17288 6.17622 6.18588 6.18804 6.19147 6.19210 6.19426 6.20877 6.20919 6.20950 6.21564 6.21635 6.21993 6.22938 6.24236 6.24239 6.24369 6.24680 6.24983 6.26029 6.26259 6.26630 6.26861 6.28202 6.28299 6.28579 6.29525 6.29929 6.30174 6.31065 6.31332 6.32697 6.33697 6.33738 6.33765 6.34764 6.35546 6.37257 6.37397 6.37728 6.37921 6.38251 6.38707 6.39318 6.39723 6.40190 6.41663 6.41705 6.41829 6.42210 6.42884 6.43201 6.44695 6.44801 6.44931 6.45767 6.46042 6.46762 6.48813 6.49475 6.49639 6.50635 6.50750 6.51364 6.51992 6.52786 6.53038 6.53561 6.54230 6.55993 6.56342 6.56394 6.59152 6.59529 6.59729 6.65889 6.66266 6.67515 6.67694 6.68022 6.70926 6.72537 6.72848 6.73249 6.73260 6.75463 6.76020 6.76157 6.76257 6.77585 6.77638 6.77836 6.79403 6.83548 6.84041 6.85441 6.85492 6.85945 6.86228 6.86530 6.86869 6.86917 6.87165 6.87419 6.88499 6.89106 6.89871 6.91472 6.93573 24.85071 24.93383 25.00508 25.06560 25.06751 25.09060 25.11458 25.13633 43.16694 43.24906 43.27890 43.28295 43.28643 43.32663 43.34057 43.35473 43.38569 43.40386 43.40623 43.42958 43.43173 43.44736 43.45786 43.47618 43.47976 43.48558 43.54050 43.54084 43.59489 43.60098 43.61471 43.61618 43.67177 43.83493 86.02982 86.05659 86.08310 86.10448 86.10502 86.11330 86.12006 86.12811 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 26 27 28 29 30 31 32 33 34 Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O 1.522947 1.523063 1.603771 1.603738 1.600587 1.600646 1.852237 1.852164 -0.602760 -0.602786 -0.572835 -0.572870 -0.568832 -0.568824 -0.568104 -0.568077 -0.568571 -0.568596 -0.567924 -0.567934 -0.566293 -0.566277 -0.700878 -0.700906 -0.699450 -0.699424 -0.587326 -0.587309 -0.774085 -0.774084 -0.773087 -0.773118 -1.029405 -1.029397 -4.00000 -66.0570 -135.1255 -105.3385 183.6263 -680.2057 -1434.2891 -1026.7471 -508.7081 -354.2981 -754.8780 366.8750 -387.2085 20.3335 -508.7081 -354.2981 -754.8780 -5454.2628 -16894.5096 -10555.0687 -5551.9664 -5087.3196 -3675.2165 -3443.7963 -7374.9459 -8061.0462 -2781.9335 -42342.2575 -203583.4503 -106536.9831 -41816.4599 -29154.2309 -66725.0609 -95016.6662 -34853.7573 -76217.3524 -46814.9044 -27799.5813 -70600.4876 -27844.6053 -30625.7072 -26653.5699 GINC-KIMIK2200 MSEGADO 2023-03-10T00:00:00.000 0 geometry connectivity -4 1 Version=EM64L-G09RevD.01 HF=-2505.6607416 RMSD=4.480e-09 Dipole=-0.0000633,-0.0007013,-0.0002205 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