Gaussian 09 15-Feb-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(CuH9N3S)] UB3LYP GenECP SP #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym 137.6311 0 2 AuxInfo=1/0/N:1;2;3;4;14/rA:14CuN4N4N4HHHHHHHHHS1/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19496.inp" -scrdir="/scratch/" mem=3200mb nproc=4 #p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8) 5D 7F scf=nosym 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,74=-5/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Bitartekari zentralaren dobletea base handiagoa erabiliz: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 63 14 14 14 1 1 1 1 1 1 1 1 1 32 62.9295992 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 3 2 2 2 1 1 1 1 1 1 1 1 1 0 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 /mnt/data/applications/G09/g09/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= 1431 NPrTT= 6341 LenC2= 1423 LenP2D= 4820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 2.93D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 (5D, 7F) 5 6 7 8 9 10 11 12 13 2 3 4 14 6-31+g* 1 sdd 1 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 2 7 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 16 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 14 14 14 1.00e+00 60 F 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= 137 137 137 137 137 MxSgAt= 14 MxSgA2= 14. 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.6311 AuxInfo=1/0/N:1;2;3;4;14/rA:14CuN4N4N4HHHHHHHHHS1/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;;;;; 0.000000 2.102144 0.000000 2.101899 3.436730 0.000000 2.090619 3.341997 3.337043 0.000000 2.741244 1.021046 3.475851 4.084965 0.000000 2.423500 1.023434 3.930636 3.893065 1.642259 0.000000 2.760236 1.021071 4.218973 3.389105 1.638884 1.643961 0.000000 2.743159 3.478336 1.021083 4.079670 3.214578 4.023723 4.284719 0.000000 2.758756 4.221311 1.021090 3.381481 4.287134 4.811011 4.878770 1.638965 0.000000 2.422101 3.926550 1.023490 3.890094 4.014632 4.186069 4.806668 1.642514 1.643675 0.000000 2.732674 3.629071 3.552631 1.020687 4.213739 4.372374 3.539603 4.149286 3.429224 4.297427 0.000000 2.606198 3.468759 4.222698 1.020190 4.346314 3.886813 3.296763 4.929743 4.369100 4.710967 1.643704 0.000000 2.590616 4.216764 3.522175 1.020213 4.945300 4.676554 4.363867 4.406510 3.376208 3.917352 1.644286 1.630690 0.000000 2.187567 3.384510 3.382580 3.830596 3.990869 2.958271 4.152026 3.994532 4.145460 2.953418 4.709310 4.046392 3.973524 0.000000 CuH9N3S(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.6311 AuxInfo=1/0/N:1;2;3;4;14/rA:14CuN4N4N4HHHHHHHHHS1/rB:s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;/rC:;;;;;;;;;;;;;; 2.4785345 1.7770142 1.6810429 1 open 1 1 1 -764.530530392468 -764.755571437842 -0.225041045374 -764.423706843434 0.331864594408 -765.176938318591 -0.753231475157 -765.201487733288 -0.024549414696 -765.236492764916 -0.035005031628 -765.149625734097 0.086867030819 -765.250341254735 -0.100715520639 -765.255925958246 -0.005584703511 -765.256415586207 -0.000489627961 -765.256534954777 -0.000119368569 -765.256558362854 -0.000023408078 -765.256570720248 -0.000012357394 -765.256581209231 -0.000010488983 -765.256586155820 -0.000004946589 -765.256587160502 -0.000001004682 -765.256587195364 -0.000000034863 -765.256587198036 -0.000000002672 -765.256587198393 -0.000000000357 -765.256587198518 -0.000000000124 -765.256587198525 -0.000000000007 -765.256587198536 -0.000000000011 -765.256587198531 0.000000000005 -765.256587198550 -0.000000000019 -765.256587198555 -0.000000000005 -765.256587198560 -0.000000000005 -765.256587198561 -0.000000000001 -765.256587199 27 0.7570 6.955552156462e+02 -2.546668822783e+03 7.270949804913e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in canonical form, NReq=73904419. IVT= 76712 IEndB= 76712 NGot= 419430400 MDV= 346839949 LenX= 346839949 LenY= 346820739 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cu N N N H H H H H H H H H S 63 14 14 14 1 1 1 1 1 1 1 1 1 33 0.00002 0.02094 0.02093 0.02078 -0.00030 -0.00016 0.00013 -0.00030 0.00013 -0.00016 -0.00048 -0.00019 -0.00018 0.07294 0.02025 6.76671 6.76167 6.71457 -1.34253 -0.70140 0.56592 -1.33406 0.56324 -0.69913 -2.13187 -0.85069 -0.80279 25.05271 0.00723 2.41453 2.41273 2.39593 -0.47905 -0.25028 0.20193 -0.47603 0.20098 -0.24947 -0.76070 -0.30355 -0.28645 8.93943 0.00676 2.25713 2.25545 2.23974 -0.44782 -0.23396 0.18877 -0.44499 0.18788 -0.23321 -0.71112 -0.28376 -0.26778 8.35668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.939970 -0.008942 -0.008894 0.012519 -0.001675 -0.001108 -0.000168 -0.001657 -0.000171 -0.001085 0.006081 0.001632 0.001505 -1.448510 -0.898388 0.012211 0.011641 -0.016532 -0.001177 0.005186 0.002537 -0.001304 0.002478 0.004946 -0.003829 -0.002302 -0.002689 -1.469057 -0.041582 -0.003269 -0.002747 0.004014 0.002852 -0.004078 -0.002369 0.002961 -0.002307 -0.003861 -0.002251 0.000670 0.001184 2.917567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.004786 0.008630 -0.008631 -0.000212 0.001848 0.001785 0.003877 -0.001810 -0.003868 -0.001778 -0.000363 0.002053 -0.001856 -0.002648 -0.640666 0.005768 0.005980 -0.022998 0.002564 0.001530 0.000979 0.002616 0.001042 0.001579 -0.001612 -0.004116 -0.004103 -0.271349 0.008436 0.016302 -0.016527 0.000047 0.003903 0.005795 0.001986 -0.003816 -0.002055 -0.005990 0.000001 -0.002826 0.002901 0.042843 -0.0011 0.9999 -0.0107 0.4427 0.0101 0.8966 0.8967 -0.0037 -0.4427 -0.8985 -0.3578 1.2563 -127.207 -50.657 177.864 -45.391 -18.076 63.466 -42.432 -16.897 59.329 1 Cu 63 -0.1539 -0.4901 0.858 0.9453 -0.3256 -0.0165 0.2875 0.8085 0.5134 -0.0136 -0.012 0.0256 -0.525 -0.463 0.989 -0.187 -0.165 0.353 -0.175 -0.155 0.33 2 N 14 -0.159 0.5019 0.8502 0.9435 0.3308 -0.0188 -0.2907 0.7992 -0.5261 -0.0136 -0.012 0.0257 -0.525 -0.464 0.99 -0.187 -0.166 0.353 -0.175 -0.155 0.33 3 N 14 0.0478 0.9975 0.0512 0.6378 -0.07 0.767 0.7687 -0.004 -0.6396 -0.0165 -0.0151 0.0317 -0.638 -0.583 1.221 -0.228 -0.208 0.436 -0.213 -0.194 0.407 4 N 14 -0.2806 0.8672 -0.4114 0.8891 0.0733 -0.4519 0.3617 0.4925 0.7915 -0.0036 -0.0028 0.0065 -1.935 -1.508 3.443 -0.69 -0.538 1.228 -0.645 -0.503 1.148 5 H 1 -0.1099 -0.4156 0.9029 0.9669 -0.2552 2.0E-4 0.2304 0.873 0.4299 -0.0069 -0.0016 0.0085 -3.698 -0.843 4.541 -1.32 -0.301 1.62 -1.234 -0.281 1.515 6 H 1 0.4622 -0.5468 0.6981 0.6946 -0.2661 -0.6684 0.5513 0.7938 0.2568 -0.0033 -0.0026 0.0059 -1.748 -1.385 3.133 -0.624 -0.494 1.118 -0.583 -0.462 1.045 7 H 1 0.279 0.8745 0.3967 0.8883 -0.0781 -0.4527 0.3649 -0.4786 0.7986 -0.0036 -0.0028 0.0064 -1.927 -1.51 3.437 -0.688 -0.539 1.227 -0.643 -0.504 1.147 8 H 1 0.4666 0.5589 0.6855 0.6915 0.2527 -0.6767 -0.5514 0.7898 -0.2685 -0.0033 -0.0026 0.0059 -1.746 -1.389 3.136 -0.623 -0.496 1.119 -0.582 -0.463 1.046 9 H 1 -0.1092 0.4337 0.8944 0.9663 0.2574 -0.0068 -0.2332 0.8635 -0.4472 -0.007 -0.0016 0.0085 -3.713 -0.838 4.55 -1.325 -0.299 1.624 -1.238 -0.279 1.518 10 H 1 0.0436 0.9981 0.0436 0.1813 -0.0508 0.9821 0.9825 -0.0349 -0.1832 -0.0038 -0.0025 0.0064 -2.052 -1.36 3.412 -0.732 -0.485 1.217 -0.684 -0.454 1.138 11 H 1 0.1495 0.7864 0.5993 0.7195 -0.5023 0.4796 0.6782 0.3595 -0.641 -0.0041 -0.0025 0.0066 -2.169 -1.358 3.527 -0.774 -0.485 1.259 -0.723 -0.453 1.176 12 H 1 -0.1025 0.8443 -0.5261 0.7463 0.4149 0.5205 -0.6576 0.3393 0.6726 -0.0043 -0.0024 0.0067 -2.279 -1.274 3.553 -0.813 -0.455 1.268 -0.76 -0.425 1.185 13 H 1 PT200.300S 2017-02-15T17:10:27.000+01:00 -88.75488 -14.37248 -14.35210 -14.35201 -7.82793 -5.79709 -5.78573 -5.78385 -4.48181 -2.79056 -2.77211 -2.76630 -0.91008 -0.89162 -0.88987 -0.57536 -0.51840 -0.51571 -0.50279 -0.49737 -0.49588 -0.49492 -0.38332 -0.35609 -0.34492 -0.25972 -0.24763 -0.24392 -0.22621 -0.21263 -0.17772 -0.16573 -0.15051 -0.04503 -0.00952 -0.00388 0.02071 0.04661 0.06064 0.06260 0.08018 0.08704 0.09015 0.10928 0.11968 0.12154 0.13292 0.13393 0.13917 0.14394 0.14954 0.15734 0.16832 0.16934 0.17288 0.17953 0.18728 0.19580 0.20779 0.21726 0.24823 0.26502 0.28619 0.29084 0.33107 0.33529 0.39485 0.40117 0.41834 0.41928 0.44662 0.45502 0.59874 0.61207 0.62786 0.65759 0.83993 0.85263 0.85725 0.86630 0.89030 0.90195 0.91361 0.91514 0.92445 0.92980 0.95496 0.95738 0.97598 0.97714 0.98239 0.99420 1.02223 1.03533 1.06161 1.08529 1.12522 1.14295 1.14549 1.25793 1.25943 1.30952 1.32733 1.50506 1.53748 1.54586 1.63372 1.66868 1.73641 1.76881 1.78667 1.80064 1.84623 2.06526 2.25858 2.26216 2.42635 2.42996 2.44972 2.45972 2.46043 2.46054 2.92429 2.96282 2.99771 3.38554 57.62413 57.64791 57.65967 78.39748 -88.75076 -14.37212 -14.35180 -14.35171 -7.82386 -5.78404 -5.78311 -5.78125 -4.46565 -2.76212 -2.75844 -2.75775 -0.90957 -0.89122 -0.88948 -0.54378 -0.51815 -0.51545 -0.50259 -0.49713 -0.49470 -0.49453 -0.38134 -0.34810 -0.34271 -0.25103 -0.23795 -0.22363 -0.20534 -0.19193 -0.15616 -0.13979 -0.06887 -0.04459 -0.00728 -0.00359 0.02101 0.04706 0.06073 0.06266 0.08169 0.08754 0.09245 0.10939 0.12049 0.12631 0.13373 0.13503 0.14073 0.14445 0.14959 0.15830 0.16930 0.17016 0.17353 0.17961 0.18967 0.19604 0.20882 0.21726 0.24839 0.26450 0.28752 0.29394 0.33204 0.34011 0.39577 0.40843 0.41903 0.42155 0.44728 0.45654 0.61716 0.62332 0.63556 0.66905 0.84858 0.85505 0.85836 0.88771 0.90225 0.91419 0.91466 0.92202 0.92655 0.93271 0.95767 0.95911 0.97910 0.98185 0.99137 0.99692 1.02936 1.05432 1.06673 1.08989 1.12715 1.14333 1.14577 1.25978 1.26675 1.31356 1.32838 1.51048 1.53809 1.54784 1.63414 1.66928 1.73752 1.76931 1.78732 1.80125 1.84684 2.06601 2.25931 2.26493 2.42678 2.43037 2.45014 2.46020 2.46084 2.46086 2.93117 2.96654 3.00870 3.39269 57.64330 57.65534 57.69663 78.40727 2-A. 9.6796 0.0298 2.6136 10.0263 -55.8040 -39.3904 -39.6055 -0.0879 -7.1882 0.0154 -10.8707 5.5429 5.3278 -0.0879 -7.1882 0.0154 78.5440 0.6347 10.8818 22.5658 -0.0231 3.0587 21.2177 -0.1690 10.3300 -0.1315 -636.7435 -322.6284 -261.5064 -1.1646 -40.9587 0.1474 -0.3215 -18.5994 0.7353 -153.0760 -145.0394 -100.1094 -0.3214 -8.6979 0.1715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-KIMIK2059 MALVAREZ 2017-02-15T00:00:00.000+01:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: 0 2 Version=EM64L-G09RevD.01 State=2-A HF=-765.2565872 S2=0.757008 S2-1=0. S2A=0.750027 RMSD=1.590e-09 Dipole=-3.8069144,0.085699,1.0297735 Quadrupole=-8.0703802,4.1130057,3.9573745,0.3122391,5.3477247,-0.1071989 PG=C01 [X(Cu1H9N3S1)] @ 0 -0.169236 -0.020135 -0.034248 0 -0.443488 -1.705819 1.191421 0 -0.388653 1.729502 1.109695 0 -1.77991 -0.021467 -1.36707 0 -0.525965 -1.568136 2.199774 0 0.484581 -2.101867 1.020392 0 -1.125882 -2.420898 0.935323 0 -0.481792 1.645222 2.123022 0 -1.042557 2.455638 0.813451 0 0.554264 2.082554 0.925867 0 -2.725394 0.07755 -0.995508 0 -1.756912 -0.883623 -1.911997 0 -1.633438 0.737919 -2.032437 0 1.959372 -0.064316 -0.536768