Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 186 C1[X(C33H25CrN5)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 518.3826999999998 2 5 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;53,54,52,55,50,49,57,51,56,48;36,37,35,38,33,32,40,34,39,31;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;/rA:64CrC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;;s48;s49;s50;s51;s52;s53;s54;s51s55;s48s56;s49;s50;s52;s53;s54;s55;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423349/Gau-58872.inp" -scrdir="/localscratch/423349/" chk=Cr_31a_4_VAC_HSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Cr_31a_4_VAC/Cr_31a_4_VAC.com auto gene 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 52 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 12 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 51.9405097 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 29161 NPrTT= 161235 LenC2= 21369 LenP2D= 64422. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 706 RedAO= T EigKep= 1.82D-04 NBF= 706 NBsUse= 706 1.00D-06 EigRej= -1.00D+00 NBFU= 706 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 41 42 43 44 45 46 47 58 59 60 61 62 63 64 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 32 33 34 35 36 37 38 39 40 49 50 51 52 53 54 55 56 57 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 16 17 18 31 48 6-31+g(d) 1 24 14 D and up 1 2 2 329.2720539 59.5487597 14.8265966 -10.00000000 -57.94093980 -10.26232850 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 100.0260653 67.8468124 34.6771006 7.6757005 7.2077427 3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 47.9723321 59.6224873 26.0432600 6.5582692 6.1268236 5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 7 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 567 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 64 64 64 1.00e+00 60 T C33H25CrN5(2+,5) C1 1 C1 1 C1 1 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 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 0 518.3826999999998 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;53,54,52,55,50,49,57,51,56,48;36,37,35,38,33,32,40,34,39,31;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;/rA:64CrC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s40;;s48;s49;s50;s51;s52;s53;s54;s51s55;s48s56;s49;s50;s52;s53;s54;s55;s57;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1062866 0.0693408 0.0656755 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 697 701 704 706 706 MxSgAt= 64 MxSgA2= 64. 1 open 1 1 1 -1632.44942580365 -1632.44795816273 0.001467640923 -1632.46132422658 -0.013366063852 -1632.46195205960 -0.000627833018 -1632.46223553525 -0.000283475652 -1632.46228104151 -0.000045506261 -1632.46228795945 -0.000006917944 -1632.46228871110 -0.000000751644 -1632.46228886672 -0.000000155619 -1632.46228889470 -0.000000027981 -1632.46228889946 -0.000000004759 -1632.46228890177 -0.000000002312 -1632.46228890269 -0.000000000920 -1632.46228890303 -0.000000000341 -1632.46228890318 -0.000000000149 -1632.46228890325 -0.000000000065 -1632.46228890320 0.000000000045 -1632.46228890 17 6.0240 1.579953936459e+03 -1.229794084129e+04 4.799256817494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1724474 IEndB= 1724474 NGot= 13421772800 MDV= 13420614301 LenX= 13420614301 LenY= 13420052551 Requested convergence on RMS density matrix=1.00D-08 within 64 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. 6.0240 alpha 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O V V V V V -0.453109 -0.443892 -0.437800 -0.431683 -0.425564 -0.420085 -0.406245 -0.393978 -0.383201 -0.298391 -0.289221 -0.266081 -0.261181 -0.255427 3.248723 1.412399 3.087884 2.209876 3.961732 3.762298 1.354680 1.255687 4.188625 1.925520 1.504538 3.940277 2.415478 1.618358 beta 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O V V V V V V V V V -0.442556 -0.441924 -0.428281 -0.406707 -0.394174 -0.308016 -0.291978 -0.269044 -0.262900 -0.252266 -0.247846 -0.237043 -0.231081 -0.217449 1.233153 1.209635 1.199555 1.206573 1.207308 1.623962 1.526065 1.719757 1.655441 1.541765 1.576169 1.787202 2.168514 2.171782 1.579953936459D+03 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 Cr C C C C C C C C C C C C C C N N N C H H H H H H H H H H H N C C C C C C C C C H H H H H H H N C C C C C C C C C H H H H H H H 53 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 -0.00001 -0.00181 0.00368 -0.00256 0.00326 0.00804 -0.00439 0.00610 -0.00435 0.00806 0.00386 -0.00274 0.00411 -0.00210 0.00913 -0.04040 -0.05244 -0.03481 0.00844 0.00016 -0.00044 -0.00009 0.00011 -0.00073 0.00011 -0.00011 -0.00049 0.00015 -0.00059 -0.00052 -0.04568 0.00627 -0.00163 0.00200 -0.00131 0.00188 -0.00131 0.00141 -0.00123 0.01084 -0.00029 0.00005 0.00011 -0.00020 0.00007 -0.00016 -0.00041 0.03670 0.00207 0.00066 0.00079 -0.00048 0.00063 -0.00036 0.00075 0.00046 0.00177 0.00026 0.00017 0.00004 -0.00007 0.00005 -0.00006 0.00019 0.00063 -0.50843 1.03376 -0.71931 0.91618 2.25863 -1.23299 1.71570 -1.22170 2.26496 1.08495 -0.76878 1.15599 -0.58994 2.56689 -3.26365 -4.23579 -2.81221 2.37203 0.17640 -0.48720 -0.10417 0.12683 -0.81436 0.12010 -0.12289 -0.55144 0.16985 -0.66103 -0.57770 -3.69011 1.76126 -0.45891 0.56163 -0.36885 0.52824 -0.36947 0.39735 -0.34429 3.04607 -0.31862 0.05477 0.12625 -0.22571 0.08013 -0.18310 -0.46029 2.96436 0.58200 0.18593 0.22097 -0.13381 0.17705 -0.10160 0.21212 0.12837 0.49704 0.29410 0.18510 0.03963 -0.07741 0.05317 -0.06741 0.21573 0.00022 -0.18142 0.36887 -0.25667 0.32692 0.80594 -0.43996 0.61220 -0.43593 0.80819 0.38714 -0.27432 0.41248 -0.21050 0.91593 -1.16455 -1.51144 -1.00347 0.84640 0.06294 -0.17384 -0.03717 0.04526 -0.29058 0.04286 -0.04385 -0.19677 0.06061 -0.23587 -0.20614 -1.31672 0.62846 -0.16375 0.20040 -0.13162 0.18849 -0.13184 0.14178 -0.12285 1.08691 -0.11369 0.01954 0.04505 -0.08054 0.02859 -0.06533 -0.16424 1.05776 0.20767 0.06634 0.07885 -0.04775 0.06317 -0.03625 0.07569 0.04581 0.17736 0.10494 0.06605 0.01414 -0.02762 0.01897 -0.02405 0.07698 0.00021 -0.16959 0.34483 -0.23994 0.30560 0.75340 -0.41128 0.57230 -0.40752 0.75551 0.36190 -0.25644 0.38560 -0.19678 0.85622 -1.08864 -1.41291 -0.93805 0.79123 0.05884 -0.16251 -0.03475 0.04231 -0.27164 0.04006 -0.04099 -0.18394 0.05665 -0.22050 -0.19270 -1.23089 0.58749 -0.15307 0.18734 -0.12304 0.17620 -0.12324 0.13254 -0.11484 1.01606 -0.10628 0.01827 0.04211 -0.07529 0.02673 -0.06107 -0.15354 0.98880 0.19413 0.06202 0.07371 -0.04463 0.05906 -0.03389 0.07076 0.04282 0.16579 0.09810 0.06174 0.01322 -0.02582 0.01774 -0.02249 0.07196 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -0.205095 -0.005916 -0.005833 -0.003861 -0.015546 0.007738 0.003692 0.003900 0.005740 0.015617 -0.006463 -0.000815 -0.005780 -0.005867 -0.019884 -0.020267 0.015081 -0.023204 -0.016128 -0.003247 -0.003653 -0.002056 0.001875 0.004378 0.003367 0.000139 -0.002792 -0.003873 -0.010592 -0.003076 0.036400 0.000874 0.007746 0.000893 0.006216 -0.002791 0.006242 0.001874 0.015273 0.024470 -0.011610 0.001070 0.002020 0.002276 0.002530 0.006129 0.036504 -0.003360 -0.013998 -0.003125 -0.001097 0.000347 -0.000309 0.001666 0.002270 0.003665 0.013046 -0.017006 -0.003071 -0.000465 0.000248 0.001067 0.003712 0.021054 0.581940 -0.010627 0.008832 -0.008676 -0.003152 0.014061 -0.007525 0.021565 -0.006184 0.022133 0.008914 -0.006204 0.012988 -0.009885 -0.000493 -0.038548 -0.022207 -0.038794 -0.001867 -0.003689 -0.003165 -0.003430 -0.001475 0.000731 -0.000110 -0.001493 -0.002104 -0.003879 -0.016462 -0.011640 -0.004321 0.004460 0.002046 -0.002740 -0.000524 -0.002196 -0.001146 -0.004213 -0.005685 -0.019524 0.017907 0.001527 -0.000460 -0.001026 -0.001165 -0.003077 -0.018232 0.063328 0.025039 0.010296 0.003613 0.002677 -0.000062 0.000939 -0.001215 0.003529 -0.001598 0.025345 0.005867 0.001965 0.000818 0.000047 -0.001419 -0.009696 -0.376845 0.016544 -0.002999 0.012537 0.018699 -0.021799 0.003833 -0.025465 0.000443 -0.037750 -0.002451 0.007018 -0.007208 0.015752 0.020377 0.058815 0.007126 0.061999 0.017995 0.006936 0.006819 0.005486 -0.000401 -0.005109 -0.003257 0.001354 0.004895 0.007751 0.027054 0.014716 -0.032079 -0.005334 -0.009792 0.001847 -0.005692 0.004987 -0.005095 0.002339 -0.009589 -0.004947 -0.006298 -0.002597 -0.001560 -0.001250 -0.001364 -0.003051 -0.018272 -0.059968 -0.011042 -0.007172 -0.002517 -0.003025 0.000372 -0.002606 -0.001055 -0.007194 -0.011449 -0.008339 -0.002796 -0.001500 -0.001066 -0.001115 -0.002293 -0.011358 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -0.944885 0.006027 -0.017371 0.005007 -0.010467 -0.007572 0.016490 -0.021845 0.017986 0.001196 -0.001171 0.007389 -0.017659 0.006392 -0.021241 0.019256 0.059511 0.015475 -0.016061 0.000646 -0.000696 0.001565 0.004502 0.005099 0.006006 0.003758 0.000365 0.000190 0.001726 0.008738 0.023329 0.024018 0.009709 0.004403 0.003177 0.000392 0.001589 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0.66826 0.67405 0.67836 0.68141 0.69324 0.69512 0.70604 0.71298 0.71903 0.72322 0.72418 0.72944 0.73530 0.74448 0.74850 0.75215 0.76035 0.76359 0.76999 0.77201 0.77984 0.78685 0.78880 0.79550 0.80170 0.80613 0.80746 0.81144 0.82403 0.83014 0.83741 0.84075 0.84624 0.85003 0.85115 0.85608 0.86096 0.86564 0.86930 0.87862 0.88231 0.89475 0.89986 0.90206 0.90643 0.91339 0.92217 0.92670 0.93183 0.93243 0.94895 0.96382 0.96966 0.97017 0.97498 0.97648 0.97831 0.98873 0.99026 0.99480 0.99925 1.00412 1.00789 1.01682 1.02251 1.02635 1.03249 1.03616 1.04250 1.04340 1.04725 1.05025 1.06011 1.06546 1.07120 1.08600 1.08908 1.09587 1.11103 1.11999 1.12307 1.13627 1.13993 1.14342 1.14842 1.15360 1.15603 1.15876 1.16382 1.16863 1.17232 1.17388 1.17421 1.17672 1.18521 1.18653 1.18933 1.19552 1.20184 1.21068 1.21655 1.22007 1.22218 1.22922 1.23173 1.23335 1.23914 1.24913 1.25316 1.26228 1.27834 1.28430 1.29636 1.30863 1.31966 1.33335 1.33689 1.34259 1.34747 1.36078 1.36686 1.37438 1.39471 1.41427 1.43723 1.45537 1.46854 1.48878 1.51319 1.52852 1.53820 1.54912 1.55258 1.55526 1.56230 1.56326 1.56467 1.57107 1.57190 1.58142 1.58359 1.59251 1.60039 1.61513 1.61860 1.62478 1.62950 1.63039 1.63962 1.64896 1.66161 1.67241 1.69092 1.69576 1.69728 1.70208 1.70316 1.71003 1.71141 1.71776 1.72425 1.72928 1.73612 1.74185 1.74782 1.74820 1.75387 1.75696 1.75879 1.76403 1.76744 1.77355 1.77574 1.78317 1.78487 1.79364 1.79439 1.79573 1.80652 1.81012 1.81864 1.82914 1.83463 1.83883 1.84154 1.84500 1.85067 1.85196 1.85603 1.86419 1.86524 1.87505 1.89088 1.91769 1.92317 1.92673 1.93381 1.94024 1.94812 1.95286 1.95749 1.96444 1.97458 1.98301 2.01108 2.02617 2.03106 2.04434 2.04520 2.04785 2.05399 2.05591 2.05867 2.06119 2.07833 2.08639 2.08779 2.10259 2.10780 2.11252 2.11438 2.11577 2.11657 2.12101 2.13030 2.13614 2.15473 2.16297 2.17276 2.17853 2.17977 2.18341 2.19459 2.20599 2.21246 2.21374 2.21623 2.22593 2.23552 2.24605 2.24818 2.25305 2.25476 2.25643 2.26199 2.26302 2.26916 2.27589 2.28043 2.28270 2.29448 2.29739 2.29912 2.30282 2.30559 2.30952 2.31184 2.31471 2.32708 2.34017 2.34261 2.34842 2.35356 2.36092 2.36701 2.37151 2.37630 2.38332 2.38749 2.38886 2.40033 2.40304 2.40414 2.41124 2.42162 2.42623 2.43366 2.44002 2.44356 2.44707 2.45259 2.45448 2.45786 2.45902 2.46086 2.46794 2.47160 2.48156 2.49012 2.50262 2.50360 2.50684 2.52595 2.53032 2.53719 2.54242 2.54704 2.54900 2.55114 2.56092 2.57592 2.57668 2.58192 2.58889 2.59329 2.59924 2.60277 2.62216 2.63331 2.64226 2.65248 2.69713 2.70580 2.70772 2.72661 2.73102 2.73405 2.74693 2.77126 2.79738 2.84917 2.86099 2.86464 2.87475 2.91540 2.92405 2.94230 2.96134 2.96676 2.97323 2.98924 3.02567 3.03909 3.05608 3.05825 3.06421 3.06902 3.07771 3.08614 3.09700 3.11212 3.11456 3.12229 3.12924 3.14250 3.14307 3.16370 3.18681 3.19444 3.19937 3.20965 3.22532 3.23681 3.24374 3.32358 3.33401 3.34519 3.35278 3.35672 3.36406 3.59725 3.60966 3.62927 3.71319 3.73903 3.74659 3.75732 4.60747 4.61701 4.62101 4.62990 4.63530 4.64156 4.65180 30.93677 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N84 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_31a_4_VAC/Cr_31a_4_VAC.com auto generated 2 5 Version=ES64L-G09RevE.01 State=5-A HF=-1632.4622889 S2=6.02403 S2-1=0. 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