Gaussian 09 15-Apr-2016 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) def2TZVP 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 1924.6704799999989 AuxInfo=1/0/N:1;2;3;4;5;31;32;33;6;7;8;19;20;21;9;10;11;12;13;14;15;16;17;18;22;23;24;25;26;27;28;29;30/rA:33Cs6Cs6Cs6Cs6Cs6NbNbNbO1O4O4O4O4O4O4O1O1O0NbNbNbO1O4O4O4O4O4O4O1O1Cs6Cs6Cs6/rB:;;;;s1s2;s5;s2s4;s6;s1s2s6;s2s6s8;s6s7;s1s6;s5s7;s7s8;s8;s7;;s3s4s5;s1s2s3s4s10;s1s3s5s13s14;s19;s5s7s19;s3s5s19s21;s3s4s19s20;s4s8s19;s2s4s8s20;s1s3s20s21;s21;s20;s7s8s15s19s23s26;s6s7s12s13s14s21;s6s7s8s11s12s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3156.inp" -scrdir="/scratch/" chk=/home/sserapian/Gaussian/Cs8_Nb6O19/Cs8_Nb6O19_RPBE0_def2TZVP_PCM_tddft_pop mem=32gb nprocshared=8 #p rpbe1pbe/def2TZVP nosymm Guess=(read,Save,Only) Pop=(AllOrbitals,Th 1/29=2,38=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=-13,89=1,116=1/1,2,3 4/5=1/1 6/7=3,28=1,87=-1,88=1/1 99/5=5/99 Test for freqs 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 33 133 133 133 133 133 93 93 93 16 16 16 16 16 16 16 16 16 16 93 93 93 16 16 16 16 16 16 16 16 16 133 133 133 132.9054290 132.9054290 132.9054290 132.9054290 132.9054290 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 132.9054290 132.9054290 132.9054290 0 0 0 0 0 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 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 72771 NPrTT= 198056 LenC2= 65585 LenP2D= 133125. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 1061 RedAO= T EigKep= 1.72D-04 NBF= 1061 NBsUse= 1061 1.00D-06 EigRej= -1.00D+00 NBFU= 1061 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Water 78.355300 1.777849 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. 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= 1194 1195 1195 1199 1199 MxSgAt= 33 MxSgA2= 33. 0.000000 5.634323 0.000000 5.631863 7.966550 0.000000 7.966263 5.634350 5.631865 0.000000 7.962593 9.754459 5.628629 7.962536 0.000000 4.004591 4.003640 6.563176 6.563486 6.562837 0.000000 6.561595 6.561969 6.561107 6.561594 4.004205 3.394305 0.000000 6.563488 4.003657 6.563177 4.004590 6.562808 3.394643 3.394306 0.000000 4.223131 4.221360 8.083572 8.083929 8.083136 1.817407 4.852845 4.852881 0.000000 3.064205 3.062553 5.614424 5.614246 7.323265 2.012059 4.785791 3.671343 2.989291 0.000000 5.614246 3.062557 7.324005 5.614243 7.323287 2.012059 3.670838 2.012058 2.989291 2.778017 0.000000 5.612615 5.612636 7.322708 7.323471 5.613126 2.012024 2.012062 3.671404 2.989469 3.928428 2.777811 0.000000 3.061714 5.612635 5.613005 7.323474 5.613099 2.012026 3.670948 4.786262 2.989469 2.777811 3.928429 2.777635 0.000000 5.611371 7.323039 5.611176 7.322310 3.062720 3.671450 2.012077 4.786357 5.050698 4.811458 4.811458 2.777989 2.777991 0.000000 7.323473 5.612647 7.322710 5.612616 5.613098 3.671403 2.012063 2.012026 5.050499 4.811487 2.777811 2.778189 4.811486 3.928677 0.000000 8.083934 4.221393 8.083571 4.223126 8.083092 4.852884 4.852846 1.817407 5.964544 5.050296 2.989294 5.050502 6.486518 6.486748 2.989469 0.000000 8.081513 8.081985 8.080870 8.081515 4.222175 4.852506 1.817427 4.852508 5.964536 6.486071 5.049701 2.989056 5.049932 2.989246 2.989057 5.964538 0.000000 4.877178 4.877209 4.877173 4.877178 4.877250 2.400500 2.399804 2.400502 4.217907 2.778000 2.778000 2.777911 2.777913 2.777800 2.777913 4.217909 4.217231 0.000000 6.561593 6.561976 4.002967 4.002073 4.004108 4.800301 3.394056 3.394305 6.617709 4.785789 4.785789 4.785933 4.785935 3.671032 3.670946 4.852843 4.852534 2.399802 0.000000 4.004593 4.003652 4.005779 4.004591 6.562779 3.394642 4.800305 3.394642 4.852881 2.012058 3.671341 4.786259 3.671405 4.786357 4.786260 4.852881 6.617731 2.400501 3.394304 0.000000 4.002069 6.561965 4.002969 6.561596 4.004160 3.394303 3.394058 4.800304 4.852843 3.670835 4.785789 3.670944 2.012061 2.012078 4.785936 6.617712 4.852534 2.399803 3.394057 3.394306 0.000000 8.081513 8.081998 4.220083 4.218498 4.222005 6.617728 4.852529 4.852509 8.435136 6.486071 6.486070 6.486326 6.486328 5.050140 5.049931 5.964537 5.964552 4.217228 1.817427 4.852509 4.852532 0.000000 7.322310 7.323045 5.611178 5.611370 3.062671 4.786355 2.012076 3.671448 6.486746 5.555800 4.811455 3.928675 4.811471 2.777808 2.777987 5.050694 2.989246 2.777800 2.012078 4.786356 3.671037 2.989242 0.000000 5.611365 7.323039 3.060660 5.611368 3.062624 4.786352 3.671036 4.786354 6.486744 4.811451 5.555797 4.811468 3.928675 2.777809 4.811470 6.486745 5.050151 2.777797 2.012075 3.671444 2.012077 2.989243 2.777813 0.000000 5.612619 5.612652 3.063520 3.061715 5.613014 4.786260 4.785936 3.671404 6.486515 3.928429 4.811486 5.555824 4.811487 4.811470 4.811485 5.050499 6.486331 2.777913 2.012061 2.012026 3.670948 2.989058 3.928677 2.777985 0.000000 7.323472 5.612654 5.613003 3.061714 5.613040 4.786259 3.670946 2.012026 6.486513 4.811486 3.928428 4.811484 5.555825 4.811468 2.777636 2.989468 5.049934 2.777911 2.012061 3.671402 4.785935 2.989057 2.777987 3.928674 2.778187 0.000000 5.614247 3.062570 5.614426 3.064204 7.323245 3.671342 4.785792 2.012060 5.050292 2.778017 2.778015 4.811487 4.811489 5.555802 3.928430 2.989292 6.486073 2.778001 3.670838 2.012058 4.785791 5.049706 4.811458 4.811454 2.777812 2.777812 0.000000 3.061715 5.612642 3.063520 5.612619 5.613042 3.671403 4.785936 4.786261 5.050500 2.777810 4.811486 4.811484 2.778189 3.928677 5.555825 6.486516 6.486331 2.777912 3.670945 2.012027 2.012062 5.049932 4.811471 2.777984 2.777638 4.811484 3.928430 0.000000 4.218491 8.081982 4.220085 8.081516 4.222093 4.852507 4.852532 6.617731 5.964537 5.049702 6.486071 5.049930 2.989056 2.989244 6.486330 8.435138 5.964553 4.217230 4.852532 4.852510 1.817427 5.964551 5.050147 2.989245 5.049935 6.486329 6.486073 2.989057 0.000000 4.223133 4.221385 4.225266 4.223131 8.083050 4.852883 6.617712 4.852882 5.964543 2.989293 5.050294 6.486515 5.050501 6.486748 6.486516 5.964544 8.435138 4.217908 4.852843 1.817407 4.852844 5.964538 6.486747 5.050689 2.989468 5.050499 2.989292 2.989469 5.964538 0.000000 9.754350 7.966560 7.962259 5.631863 5.628704 6.563178 4.002968 4.005781 8.083575 7.324008 5.614429 5.613006 7.322711 5.611174 3.063523 4.225272 4.220085 4.877175 4.002967 6.563177 6.561106 4.220079 3.060659 5.611176 5.613003 3.063522 5.614429 7.322710 8.080867 8.083573 0.000000 5.631867 7.966539 7.962262 9.754351 5.628788 4.005782 4.002967 6.563179 4.225275 5.614430 5.614429 3.063520 3.063523 3.060664 5.613004 8.083576 4.220079 4.877175 6.561105 6.563180 4.002968 8.080864 5.611175 5.611177 7.322712 7.322709 7.324009 5.613007 4.220082 8.083577 7.962260 0.000000 7.966255 5.634333 9.754349 7.966268 7.962648 4.004586 4.002069 4.004598 4.223122 5.614245 3.064208 3.061709 5.612610 5.611365 3.061720 4.223145 4.218486 4.877179 6.561596 6.563488 6.561589 8.081517 5.611370 7.322308 7.323476 5.612624 5.614251 7.323470 8.081507 8.083934 5.631876 5.631852 0.000000 0.0239215 0.0239204 0.0239204 1 PT213.500S 2016-04-15T19:24:51.000+02:00 -19.12148 -19.11867 -19.11867 -19.11866 -19.11866 -19.11866 -19.11866 -19.11866 -19.11866 -19.11866 -19.11865 -19.11865 -19.11865 -19.11169 -2.37151 -2.37088 -2.37088 -2.37088 -2.37056 -2.37056 -1.43413 -1.43071 -1.43071 -1.43071 -1.42800 -1.42800 -1.42800 -1.42641 -1.42641 -1.42242 -1.42242 -1.42242 -1.42140 -1.42140 -1.42140 -1.41764 -1.41764 -1.41764 -1.02380 -1.02353 -1.02353 -1.02353 -1.02335 -1.02335 -1.02335 -1.02323 -0.89599 -0.87613 -0.87613 -0.86844 -0.86756 -0.86756 -0.86755 -0.85741 -0.85741 -0.85741 -0.84217 -0.84217 -0.84217 -0.83629 -0.83629 -0.83629 -0.83623 -0.83623 -0.82821 -0.50009 -0.49693 -0.49693 -0.49693 -0.49630 -0.49630 -0.49630 -0.49615 -0.49615 -0.49610 -0.49610 -0.49610 -0.49590 -0.49590 -0.49590 -0.49579 -0.49579 -0.49287 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