21-May-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 183 183 C1[X(C31H23MnN4O4)] C1[X(C31H23MnN4O4)] 547.2941489999998 0 5 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;49,50,48,51,46,45,53,47,52,44;32,33,31,34,29,28,36,30,35,27;1;61,62/E:;;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;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:63MnOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHOOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s28;s29;s30;s31;s32;s33;s30s34;s27s35;s28;s29;s31;s32;s33;s34;s36;;s44;s45;s46;s47;s48;s49;s50;s47s51;s44s52;s45;s46;s48;s49;s50;s51;s53;s1;s61;s62;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/339477/Gau-63053.inp" -scrdir="/localscratch/339477/" chk=Mn_31a_10_OOH_HS-cartesian.chk nprocshared=40 mem=100GB #p opt=cartesian freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc 1/10=7,14=-1,18=10,26=3,38=1/1,3 2/12=2,17=6,18=5,29=2,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/28=1,40=-1/1,7 7/7=1,29=1/1,2,3,16 1/10=7,14=-1,18=10,26=3/3(2) 2/29=1/2 99/12=1/99 2/29=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7/7=1/1,2,3,16 1/14=-1,18=10,26=3/3(-5) 2/29=1/2 6/19=2,28=1,40=-1/1,7 99/9=1,12=1/99 /home/michael/molsimp_comfiles/Mn_31a_10_OOH/Mn_31a_10_OOH.com auto ge 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 55 16 12 12 12 12 12 12 12 14 12 12 12 12 12 16 12 14 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 16 16 1 54.9380463 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 14.0030740 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 15.9949146 15.9949146 1.0078250 5 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 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 0 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 (Enter /ichec/packages/gaussian/09e01/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-06 199 378 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= 29403 NPrTT= 163521 LenC2= 21879 LenP2D= 66033. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 722 RedAO= T EigKep= 1.45D-04 NBF= 722 NBsUse= 722 1.00D-06 EigRej= -1.00D+00 NBFU= 722 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.007029 0.001089 0.401393 0.054281 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.047617e-03 (5D, 7F) 19 20 21 22 23 24 25 26 37 38 39 40 41 42 43 54 55 56 57 58 59 60 63 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 28 29 30 31 32 33 34 35 36 45 46 47 48 49 50 51 52 53 6-31g(d) 1 lanl2dz F 1 1.0 2.1950000000e+00 1.0000000000e+00 2 16 61 62 6-31+g(d) 10 18 27 44 6-31+g(d) 1 25 15 D and up 1 2 2 357.3914469 64.6477389 16.0960833 -10.00000000 -60.29902870 -10.42178340 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 107.4127215 111.4958973 46.5568346 8.3688135 7.7237489 3.00000000 16.25918190 276.93739280 241.31743420 -146.46353290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 80.0415103 105.6043646 40.8300466 8.0098457 7.3390928 5.00000000 5.75897560 285.29186540 143.42226470 -88.70318510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 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 7 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 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 1 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 7 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 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 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 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 7 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 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 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 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 8 No pseudopotential on this center. 62 8 No pseudopotential on this center. 63 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 571 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 63 63 63 1.00e+00 60 T PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C31H23MnN4O4(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 0 547.2941489999998 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;49,50,48,51,46,45,53,47,52,44;32,33,31,34,29,28,36,30,35,27;1;61,62/E:;;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;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:63MnOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHOOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s28;s29;s30;s31;s32;s33;s30s34;s27s35;s28;s29;s31;s32;s33;s34;s36;;s44;s45;s46;s47;s48;s49;s50;s47s51;s44s52;s45;s46;s48;s49;s50;s51;s53;s1;s61;s62;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1048927 0.0742037 0.0626516 C31H23MnN4O4(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 0 547.2941489999998 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;49,50,48,51,46,45,53,47,52,44;32,33,31,34,29,28,36,30,35,27;1;61,62/E:;;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17.1;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:63MnOC3C3C3C3C3C3C3NC3C3C3C3C3O1C3NHHHHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHHN2C3C3C3C3C3C3C3C3C3HHHHHHHOOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s28;s29;s30;s31;s32;s33;s30s34;s27s35;s28;s29;s31;s32;s33;s34;s36;;s44;s45;s46;s47;s48;s49;s50;s47s51;s44s52;s45;s46;s48;s49;s50;s51;s53;s1;s61;s62;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1067286 0.0738554 0.0632719 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= 736 740 741 741 741 MxSgAt= 63 MxSgA2= 63. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 29403 NPrTT= 163521 LenC2= 21917 LenP2D= 66292. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 722 RedAO= T EigKep= 1.38D-04 NBF= 722 NBsUse= 722 1.00D-06 EigRej= -1.00D+00 NBFU= 722 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= 736 739 739 739 739 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1817.21620188278 -1818.07127533635 -0.855073453563 -1818.34900114220 -0.277725805851 -1818.77814593611 -0.429144793916 -1819.12469496684 -0.346549030730 -1819.17149599917 -0.046801032324 -1819.17888012900 -0.007384129834 -1819.17993197980 -0.001051850799 -1819.18025286771 -0.000320887907 -1819.18034177956 -0.000088911855 -1819.18037818802 -0.000036408457 -1819.18038901443 -0.000010826408 -1819.18039252250 -0.000003508068 -1819.18039334765 -0.000000825155 -1819.18039384130 -0.000000493645 -1819.18039403414 -0.000000192847 -1819.18039410863 -0.000000074488 -1819.18039411529 -0.000000006656 -1819.18039411631 -0.000000001028 -1819.18039411650 -0.000000000192 -1819.18039411709 -0.000000000584 -1819.18039411706 0.000000000026 -1819.18039412 22 6.0683 1.759493443338e+03 -1.369831149084e+04 5.387056522337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1802536 IEndB= 1802536 NGot= 13421772800 MDV= 13420562011 LenX= 13420562011 LenY= 13419974489 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. 6.0683 alpha 136 137 138 139 140 141 142 143 144 145 146 147 148 149 O O O O O O O O O V V V V V -0.254593 -0.250319 -0.227923 -0.221383 -0.220068 -0.213472 -0.199252 -0.188904 -0.183541 -0.128984 -0.078403 -0.067759 -0.056873 -0.048207 1.766299 2.748342 1.236054 1.315697 1.230052 3.143007 1.896353 2.757536 2.724518 5.366533 1.507720 1.451139 1.648775 1.470433 beta 136 137 138 139 140 141 142 143 144 145 146 147 148 149 O O O O O V V V V V V V V V -0.221117 -0.220185 -0.207976 -0.201713 -0.186721 -0.090271 -0.079071 -0.068907 -0.066504 -0.064051 -0.046754 -0.042782 -0.040419 -0.037048 1.319886 1.224085 2.350941 1.761543 1.669769 2.822029 4.053824 3.541517 2.338638 3.559883 2.467846 5.455230 2.401092 2.368664 1.759493443338D+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 Mn O C C C C C C C N C C C C C O C N 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 O O H 55 17 13 13 13 13 13 13 13 14 13 13 13 13 13 17 13 14 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 17 17 1 0.00002 0.04945 0.00439 0.00032 -0.00011 0.00130 0.00050 0.00403 -0.00084 -0.00367 -0.00112 0.00111 -0.00032 0.00185 0.00119 0.02945 0.00172 -0.07329 -0.00004 -0.00018 -0.00020 -0.00002 -0.00060 -0.00035 -0.00003 -0.00011 -0.04308 0.00093 -0.00269 0.00147 -0.00096 0.00114 -0.00085 0.00096 -0.00202 0.00577 -0.00063 -0.00009 0.00007 -0.00013 0.00002 -0.00011 -0.00088 0.04824 0.00014 0.00090 -0.00004 0.00001 -0.00003 0.00009 0.00013 0.00114 0.00001 0.00019 0.00013 -0.00000 0.00000 0.00001 0.00000 0.00030 0.09083 0.00097 0.00038 0.00605 -7.49426 1.23392 0.08990 -0.03151 0.36454 0.13955 1.13198 -0.23479 -0.29670 -0.31358 0.31242 -0.09019 0.52015 0.33560 -4.46241 0.48200 -5.92001 -0.04811 -0.20036 -0.22099 -0.01780 -0.66735 -0.39091 -0.02953 -0.11853 -3.47975 0.26116 -0.75509 0.41210 -0.27107 0.32067 -0.23880 0.27025 -0.56689 1.62190 -0.69984 -0.10565 0.07711 -0.14002 0.02356 -0.11964 -0.98755 3.89688 0.03909 0.25413 -0.01188 0.00336 -0.00911 0.02595 0.03628 0.32026 0.00375 0.21506 0.14302 -0.00415 0.00180 0.01313 0.00488 0.33887 -13.76542 -0.14633 0.42258 0.00216 -2.67414 0.44029 0.03208 -0.01124 0.13008 0.04979 0.40392 -0.08378 -0.10587 -0.11189 0.11148 -0.03218 0.18560 0.11975 -1.59230 0.17199 -2.11241 -0.01717 -0.07149 -0.07886 -0.00635 -0.23813 -0.13949 -0.01054 -0.04229 -1.24166 0.09319 -0.26944 0.14705 -0.09673 0.11442 -0.08521 0.09643 -0.20228 0.57873 -0.24972 -0.03770 0.02751 -0.04996 0.00841 -0.04269 -0.35238 1.39050 0.01395 0.09068 -0.00424 0.00120 -0.00325 0.00926 0.01295 0.11428 0.00134 0.07674 0.05103 -0.00148 0.00064 0.00469 0.00174 0.12092 -4.91184 -0.05221 0.15079 0.00202 -2.49982 0.41159 0.02999 -0.01051 0.12160 0.04655 0.37759 -0.07832 -0.09897 -0.10460 0.10421 -0.03009 0.17350 0.11195 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0.000047056 -0.000282560 0.000109008 -0.000019949 0.000001396 -0.000101620 -0.000020770 -0.000043192 -0.000154254 -0.000756074 0.000164169 0.000508274 -0.000146104 -0.000064793 0.000033711 -0.000096538 0.000023333 0.000068721 -0.000094780 0.000191973 -0.000022579 -0.000173196 0.002925975 0.000305565 0.001213461 -0.001052873 -0.000022556 0.000831356 0.000009434 -0.000129335 -0.000673016 0.000138387 -0.000089335 0.000812216 -0.000091770 -0.000159898 -0.000275790 0.000126529 -0.000062671 0.000081273 -0.000020721 -0.000016515 -0.000091468 -0.000167934 0.000237599 0.000112398 0.000203201 0.000060572 -0.000082984 -0.000348173 -0.001049053 -0.000241914 0.000261039 -0.000150046 -0.000318816 -0.000171023 0.000005071 -0.000018848 -0.000005620 -0.000036760 0.000044659 -0.000044704 0.000013787 -0.000041493 -0.000072446 0.000027956 0.000051266 0.000142128 -0.000052034 0.000024682 -0.000163519 0.000189795 0.000041693 -0.000353971 -0.003792262 0.001399640 -0.001188712 -0.000678395 0.000523637 -0.000280282 0.000074105 -0.000101778 0.000326056 -0.000190148 0.000216572 -0.000142007 0.000102038 -0.000412583 0.000334490 0.000038388 0.000200515 -0.000167026 -0.000038499 -0.000073823 -0.000189699 -0.000258469 0.000031273 -0.000094330 0.000086977 0.000144571 -0.000218837 0.000565424 -0.000518674 0.000407720 -0.000361890 -0.000030642 0.000033079 0.000142067 0.000053369 -0.000049597 -0.000026819 0.000046858 0.000001577 -0.000078874 -0.000068681 0.000075834 -0.000080731 -0.000063813 0.000068798 0.000127573 -0.000070511 0.000143131 0.000234162 0.000119607 0.000972004 -0.000288877 0.000576626 -0.000906455 -0.000357478 0.000626529 0.001518885 0.003534586 -0.000375918 0.006962680 0.001153897 (Enter /ichec/packages/gaussian/09e01/l716.exe) 6.0669 6.0659 (Enter /ichec/packages/gaussian/09e01/l716.exe) open 1 1 1 -1819.16381692544 -1819.18085581390 -0.017038888466 -1819.17640637412 0.004449439786 -1819.18244083988 -0.006034465768 -1819.18269529905 -0.000254459169 -1819.18274203238 -0.000046733328 -1819.18275823115 -0.000016198774 -1819.18276566069 -0.000007429536 -1819.18277178660 -0.000006125908 -1819.18277238718 -0.000000600586 -1819.18277248617 -0.000000098991 -1819.18277250208 -0.000000015905 -1819.18277250727 -0.000000005186 -1819.18470290032 0.000016766970 -1819.18473835805 -0.000035457731 -1819.18473864649 -0.000000288431 -1819.18473884106 -0.000000194571 -1819.18473886003 -0.000000018978 -1819.18473886599 -0.000000005953 -1819.18473886939 -0.000000003399 -1819.18473887205 -0.000000002661 -1819.18473887280 -0.000000000748 -1819.18473887300 -0.000000000203 -1819.18473887300 -0.000000000002 -1819.18473887303 -0.000000000028 -1819.18473887304 -0.000000000007 -1819.18473887 15 6.0661 1.759445439162e+03 -1.373008682066e+04 5.402823199114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1802536 IEndB= 1802536 NGot= 13421772800 MDV= 13420562011 LenX= 13420562011 LenY= 13419974489 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. 6.0661 -19.10697 -19.07524 -19.07159 -19.05566 -14.33189 -14.31795 -14.29824 -14.28636 -10.21867 -10.18986 -10.18491 -10.17372 -10.17158 -10.16906 -10.16760 -10.15828 -10.15522 -10.15115 -10.14688 -10.14275 -10.14218 -10.14208 -10.14145 -10.13891 -10.13861 -10.13504 -10.13483 -10.13357 -10.13353 -10.13344 -10.13213 -10.13067 -10.13034 -10.12746 -10.12577 -10.12320 -10.11856 -10.11809 -10.11485 -3.23110 -2.17174 -2.16934 -2.16274 -1.03110 -1.01787 -0.98234 -0.96686 -0.94933 -0.92705 -0.87769 -0.84760 -0.83951 -0.83202 -0.81468 -0.80043 -0.78044 -0.77008 -0.75834 -0.75733 -0.74855 -0.72490 -0.71538 -0.71410 -0.70881 -0.69743 -0.64206 -0.62906 -0.62705 -0.62014 -0.61608 -0.60947 -0.59510 -0.59440 -0.58658 -0.57079 -0.56370 -0.51706 -0.51412 -0.51276 -0.50659 -0.50336 -0.49557 -0.49166 -0.48997 -0.47804 -0.46893 -0.46481 -0.45273 -0.44882 -0.44307 -0.44131 -0.44037 -0.43793 -0.43070 -0.42876 -0.41952 -0.41849 -0.41527 -0.41425 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0.90269 0.90935 0.91220 0.91620 0.92916 0.93660 0.94064 0.94863 0.95223 0.95845 0.96165 0.97066 0.97213 0.97575 0.98943 0.99329 0.99627 1.00449 1.00589 1.01467 1.01879 1.02318 1.03092 1.03779 1.04575 1.04743 1.05400 1.05765 1.06236 1.06665 1.07537 1.07866 1.08543 1.08954 1.09383 1.10690 1.11347 1.12322 1.13211 1.13753 1.14276 1.15012 1.15460 1.15933 1.16455 1.16795 1.17497 1.18477 1.18639 1.19455 1.19899 1.20340 1.20545 1.20848 1.21234 1.21929 1.22282 1.22611 1.23133 1.23653 1.24509 1.24601 1.25367 1.25964 1.26278 1.26530 1.27981 1.28225 1.28850 1.29376 1.29669 1.30486 1.30856 1.31738 1.32213 1.32403 1.33083 1.33568 1.34136 1.34617 1.34952 1.35626 1.35861 1.36165 1.36670 1.37308 1.38011 1.38293 1.39041 1.39186 1.39467 1.39711 1.39962 1.40205 1.40359 1.40848 1.41359 1.41964 1.42215 1.43060 1.43455 1.44112 1.44392 1.44615 1.44927 1.45246 1.46182 1.46458 1.48119 1.48792 1.50374 1.50564 1.52173 1.52811 1.54078 1.55933 1.56488 1.58368 1.58947 1.60067 1.61507 1.63581 1.65382 1.66790 1.68652 1.70286 1.71275 1.71376 1.73593 1.74219 1.75039 1.75204 1.75666 1.75912 1.76142 1.76887 1.78294 1.79512 1.79920 1.80442 1.81057 1.82418 1.82662 1.82793 1.83863 1.85093 1.86262 1.86694 1.86942 1.87623 1.88210 1.88297 1.88408 1.88689 1.89550 1.89810 1.90356 1.90737 1.90871 1.91374 1.91446 1.92420 1.92980 1.93043 1.93629 1.93811 1.94118 1.95015 1.95461 1.96213 1.96601 1.96914 1.97240 1.97592 1.98458 1.98629 1.99293 2.00172 2.00289 2.00488 2.00595 2.01293 2.02195 2.02373 2.02514 2.03578 2.03626 2.03959 2.04059 2.05841 2.06303 2.06664 2.07277 2.08693 2.10282 2.10809 2.10895 2.11519 2.12469 2.13614 2.14094 2.14777 2.14987 2.16542 2.17526 2.18632 2.20535 2.22247 2.23034 2.23306 2.23447 2.23760 2.24474 2.25202 2.25681 2.26177 2.27502 2.28006 2.28510 2.28682 2.29100 2.29503 2.29915 2.30604 2.31224 2.32000 2.32651 2.33397 2.34260 2.35050 2.35205 2.35593 2.36165 2.39699 2.40180 2.40755 2.41565 2.41914 2.42089 2.42213 2.42581 2.42957 2.43150 2.43354 2.43468 2.43758 2.45131 2.45481 2.45984 2.47029 2.47304 2.47700 2.47804 2.48458 2.48603 2.48662 2.49661 2.50418 2.51837 2.52868 2.53964 2.54844 2.55261 2.56090 2.56538 2.57123 2.57387 2.57977 2.58545 2.58918 2.59521 2.59863 2.59950 2.60475 2.60880 2.61400 2.62234 2.62343 2.62811 2.63325 2.63657 2.63935 2.64258 2.64540 2.64785 2.65071 2.66213 2.66287 2.67730 2.70023 2.70808 2.71288 2.72185 2.72591 2.73083 2.73284 2.73965 2.74560 2.75334 2.76538 2.76681 2.77130 2.77199 2.77814 2.78120 2.78755 2.79098 2.80743 2.81314 2.82240 2.83429 2.85725 2.87934 2.90363 2.90923 2.91490 2.94486 2.94596 2.95869 2.96823 3.02621 3.04323 3.05042 3.06303 3.07208 3.08430 3.10231 3.10954 3.14188 3.14789 3.15341 3.16821 3.18924 3.20917 3.22157 3.23754 3.24235 3.24555 3.25674 3.26111 3.28725 3.28904 3.29524 3.29878 3.31980 3.32562 3.36224 3.38176 3.38386 3.38972 3.40586 3.41332 3.41899 3.44200 3.49141 3.52956 3.53268 3.53418 3.53807 3.55930 3.63416 3.69000 3.79678 3.79882 3.85092 3.91773 3.92701 3.93034 5.36392 5.37375 5.37828 5.38422 5.38740 5.40481 5.41526 45.22928 5-A. 2.01116721e+00 4.93351002e+00 -3.75442531e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9505 12.5531 -8.6231 16.0139 -134.9632 -240.6641 -225.9692 -20.7413 6.9244 16.2103 65.5690 -40.1319 -25.4370 -20.7413 6.9244 16.2103 51.9531 242.5688 -36.3157 77.7602 -25.2239 -4.8029 18.5905 25.0724 -124.8200 -31.5667 -9575.6463 -7604.8216 -4703.0871 -663.7677 160.0684 318.6982 -98.5918 120.7672 212.6599 -3231.4857 -2682.0431 -1978.1158 196.2139 -11.2685 -95.3617 (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)|(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)|(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)|(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)|(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)|Beta|Orbitals: (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)|(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)|(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)|(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)|(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)|(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)|(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)