Gaussian 09 10-Mar-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 82 82 (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 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 2780.830322000003 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;46;47;48;49;50;51;52;53;54;11,12,13,14,1;55,56,57,58,45;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;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82/E:;;;;;;;;;;;;;;;;;;2*(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;;;;;;;;2*1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:82P4MoMoMoMoMoMoMoMoMoO1O1O1O1OOOOOOOOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1P4MoMoMoMoMoMoMoMoMoO1O1O1O1OOOOOOOOOOOOOOOO1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;s1;s1;s1;s1;s7s9;s6s8;s5s10;s4s10;s3s8;s2s9;s3s6;s2s7;s4s5;s10;s7s8;s5;s6s9;s2s10;s3;s4s9;s8;s7;s4s6;s2;s3s5;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s34;s29;;s26;;s32;s31;;s24;s45;s45;s45;s45;s51s53;s50s52;s49s54;s48s54;s47s52;s46s53;s47s50;s46s51;s48s49;s51s52;s50s53;s46s54;s48s53;s48s50;s47s49;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-143573.inp" -scrdir="/scratch/" chk=PMo18_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 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 31 98 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 16 16 16 16 16 16 16 16 31 98 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 16 16 30.9737634 97.9055000 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 30.9737634 97.9055000 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 15.9949146 15.9949146 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 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 -12.9400000 -206.6400000 -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 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -5.6000000 -12.9400000 -206.6400000 -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 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "PMo18_TZ_Q.chk" 0.10000e-02 0.10000e-05 F 82 1.00e+00 60 T 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 0.0173464 0.0109928 0.0109880 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. 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= 2442 2443 2444 2466 2467 MxSgAt= 82 MxSgA2= 82. 1 Closed 1 1 1 -6564.89029400784 -6571.84735945619 -6.957065448347 -6499.77182768380 72.075531772396 -6515.09563540213 -15.323807718334 -6577.10716996629 -62.011534564161 -6565.47353691981 11.633633046476 -6581.31120219784 -15.837665278028 -6581.93438819208 -0.623185994242 -6583.51387317847 -1.579484986389 -6583.74627269036 -0.232399511886 -6583.78450707149 -0.038234381129 -6583.82902267953 -0.044515608039 -6583.84298158542 -0.013958905896 -6583.84612844007 -0.003146854651 -6583.84786189240 -0.001733452322 -6583.84824067212 -0.000378779725 -6583.84832016550 -0.000079493380 -6583.84837718815 -0.000057022648 -6583.84839082342 -0.000013635268 -6583.84839323404 -0.000002410627 -6583.84839405276 -0.000000818713 -6583.84839406225 -0.000000009495 -6583.84839404676 0.000000015491 -6583.84839403533 0.000000011431 -6583.84839401610 0.000000019230 -6583.84839400046 0.000000015636 -6583.84839400063 -0.000000000167 -6583.84839400 27 5.749157309179e+03 -7.565986113277e+04 3.327621498679e+04 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 29767242 IEndB= 29767242 NGot= 2684354560 MDV= 2664491839 LenX= 2664491839 LenY= 2654603959 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 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 P Mo 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 O O O O O O O O P Mo 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 O O 1.124262 1.624094 1.584002 1.587667 1.626570 1.553517 1.598401 1.617077 1.571944 1.592168 -0.605896 -0.603372 -0.597579 -0.536682 -0.602061 -0.623062 -0.627895 -0.598323 -0.624987 -0.628695 -0.590969 -0.629140 -0.636136 -0.577711 -0.631178 -0.577718 -0.632657 -0.631047 -0.575670 -0.643122 -0.575173 -0.575183 -0.639775 -0.576095 -0.630021 -0.563712 -0.550393 -0.568096 -0.564098 -0.561316 -0.552808 -0.562824 -0.563897 -0.551225 1.124168 1.585227 1.623748 1.587559 1.592154 1.571940 1.617215 1.598403 1.553619 1.626611 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