Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 150 C1[X(C24H19CrN5O3)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 458.2845999999997 1 4 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;31,32,30,33,28,27,29,34,26,35;45,44,46,43,47,42;1;24/E:(14,15);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:52CrO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s42s46;s43;s44;s45;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423469/Gau-38460.inp" -scrdir="/localscratch/423469/" chk=Cr_3a1_21_OH_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_3a1_21_OH/Cr_3a1_21_OH.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 52 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 16 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 51.9405097 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 1 1 1 1 1 1 0 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 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 (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= 20503 NPrTT= 112749 LenC2= 16310 LenP2D= 50664. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 604 RedAO= T EigKep= 3.98D-05 NBF= 604 NBsUse= 604 1.00D-06 EigRej= -1.00D+00 NBFU= 604 (5D, 7F) 17 18 19 20 21 22 23 25 36 37 38 39 40 41 48 49 50 51 52 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 27 28 29 30 31 32 33 34 43 44 45 46 47 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 4 24 6-31+g(d) 15 16 26 35 42 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 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 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 7 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 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 8 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 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 7 No pseudopotential on this center. 36 1 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 7 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 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 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 474 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 52 52 52 1.00e+00 60 F C24H19CrN5O3(1+,4) 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 0 458.2845999999997 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;31,32,30,33,28,27,29,34,26,35;45,44,46,43,47,42;1;24/E:(14,15);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12-1,13-1,14.1,15-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:52CrO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s1;s26;s27;s28;s29;s30;s31;s32;s29s33;s26s34;s27;s28;s30;s31;s32;s33;s1;s42;s43;s44;s45;s42s46;s43;s44;s45;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1850217 0.0969679 0.0940859 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= 617 617 621 622 625 MxSgAt= 52 MxSgA2= 52. 1 open 1 1 1 -1511.75651894677 -1511.76024190602 -0.003722959251 -1511.77543147377 -0.015189567745 -1511.77506701241 0.000364461355 -1511.77965868072 -0.004591668308 -1511.77972614529 -0.000067464563 -1511.77976875442 -0.000042609130 -1511.77977272135 -0.000003966937 -1511.77977469079 -0.000001969439 -1511.77977551909 -0.000000828300 -1511.77977583408 -0.000000314991 -1511.77977594976 -0.000000115675 -1511.77977596466 -0.000000014898 -1511.77977596807 -0.000000003414 -1511.77977596880 -0.000000000728 -1511.77977596906 -0.000000000267 -1511.77977596916 -0.000000000093 -1511.77977596912 0.000000000034 -1511.77977597 18 3.7774 1.459250657032e+03 -1.062963831706e+04 4.085797643721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1268981 IEndB= 1268981 NGot= 13421772800 MDV= 13420919566 LenX= 13420919566 LenY= 13420508044 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. 3.7774 alpha 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O V V V V V -0.363036 -0.359584 -0.352871 -0.344756 -0.336292 -0.327309 -0.321034 -0.291057 -0.211528 -0.207624 -0.187813 -0.173547 -0.167395 2.058933 1.817640 2.483908 1.380004 3.596365 3.687516 2.445242 3.894296 1.706950 1.721869 1.596670 1.616426 4.899234 beta 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O V V V V V V V V -0.349563 -0.346187 -0.342884 -0.327238 -0.320394 -0.220807 -0.210772 -0.191715 -0.180157 -0.165734 -0.162421 -0.138723 -0.132159 2.320248 1.391091 2.125158 2.189469 2.417422 1.739574 1.783509 1.720404 1.824597 1.633124 1.828453 3.562387 2.168905 1.459250657032D+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 Cr O C O C C C C C C C C C C N N H H H H H H H O H N C C C C C C C C N H H H H H H N C C C C C H H H H H 53 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 -0.00001 0.00245 0.00142 -0.00137 0.00477 -0.00367 0.00418 -0.00297 0.00393 0.00100 -0.00243 0.00316 -0.00175 0.00517 -0.01447 -0.03399 0.00026 -0.00049 0.00009 -0.00009 -0.00038 0.00034 -0.00044 0.02835 0.00604 -0.04091 0.00085 -0.00210 0.00154 -0.00103 0.00127 -0.00080 0.00118 -0.00246 -0.00314 -0.00026 -0.00002 0.00007 -0.00014 0.00006 -0.00011 -0.04003 0.00312 -0.00271 0.00257 -0.00190 0.00530 -0.00057 -0.00004 -0.00030 0.00010 -0.00059 0.00070 -0.49411 0.53375 0.27744 1.78776 -1.37395 1.56506 -1.11318 1.47296 0.37600 -0.91042 1.18392 -0.65675 1.93884 -1.55818 -3.66048 0.38056 -0.73721 0.12844 -0.13792 -0.56229 0.50775 -0.65981 -5.72898 8.99917 -4.40610 0.31954 -0.78657 0.57745 -0.38645 0.47705 -0.29921 0.44078 -0.92034 -0.33822 -0.38744 -0.02881 0.10684 -0.20401 0.08684 -0.16931 -4.31104 1.16756 -1.01739 0.96127 -0.71032 1.98724 -0.84432 -0.05327 -0.44526 0.15070 -0.87311 0.00025 -0.17631 0.19046 0.09900 0.63792 -0.49026 0.55845 -0.39721 0.52559 0.13417 -0.32486 0.42245 -0.23434 0.69183 -0.55600 -1.30615 0.13579 -0.26306 0.04583 -0.04921 -0.20064 0.18118 -0.23544 -2.04424 3.21113 -1.57220 0.11402 -0.28067 0.20605 -0.13789 0.17022 -0.10677 0.15728 -0.32840 -0.12069 -0.13825 -0.01028 0.03812 -0.07279 0.03099 -0.06042 -1.53829 0.41662 -0.36303 0.34300 -0.25346 0.70910 -0.30127 -0.01901 -0.15888 0.05377 -0.31155 0.00023 -0.16482 0.17804 0.09255 0.59633 -0.45830 0.52205 -0.37132 0.49133 0.12542 -0.30368 0.39491 -0.21907 0.64673 -0.51975 -1.22101 0.12694 -0.24591 0.04284 -0.04601 -0.18756 0.16937 -0.22009 -1.91098 3.00180 -1.46972 0.10659 -0.26237 0.19262 -0.12890 0.15913 -0.09981 0.14703 -0.30699 -0.11282 -0.12924 -0.00961 0.03564 -0.06805 0.02897 -0.05648 -1.43801 0.38946 -0.33937 0.32064 -0.23694 0.66287 -0.28163 -0.01777 -0.14852 0.05027 -0.29124 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 -0.023931 0.068477 -0.018598 0.049293 0.008432 -0.012917 0.020707 -0.010065 0.008581 0.002137 -0.008206 0.014061 -0.011723 0.003299 -0.052105 -0.058240 -0.002945 -0.001459 -0.002491 -0.002775 -0.002025 -0.003282 -0.014487 -0.113574 0.022404 0.035938 0.008397 0.008098 0.002461 0.005440 -0.001404 0.004867 0.002439 0.010541 0.013804 -0.001546 0.002827 0.002208 0.002156 0.002018 0.004335 0.030074 0.018618 0.010809 -0.001393 0.008185 0.003375 0.018858 0.005519 0.003869 0.002024 -0.006621 0.114634 -0.023309 -0.009793 0.026608 -0.024925 0.000183 -0.013110 0.005218 0.003047 0.021441 0.010565 -0.002275 0.009742 -0.000973 0.058304 0.010014 -0.003002 -0.001893 0.002321 0.005596 0.004714 0.002825 -0.001314 0.329225 -0.021043 -0.016737 -0.001629 -0.005322 -0.001197 -0.003330 0.001768 -0.002929 -0.000446 -0.005384 0.004783 -0.000375 -0.001568 -0.001137 -0.001041 -0.001040 -0.002404 0.001852 -0.020947 -0.000586 -0.010443 0.003308 -0.004096 -0.006139 -0.002781 -0.002185 0.000905 0.021982 -0.090703 -0.045168 0.028391 -0.075901 0.016494 0.012734 -0.007597 0.004847 -0.011628 -0.023578 -0.002359 -0.011786 0.001981 -0.002327 -0.006198 0.048226 0.005947 0.003352 0.000170 -0.002821 -0.002689 0.000457 0.015801 -0.215651 -0.001361 -0.019200 -0.006768 -0.002777 -0.001264 -0.002110 -0.000364 -0.001938 -0.001992 -0.005157 -0.018586 0.001921 -0.001258 -0.001071 -0.001116 -0.000978 -0.001930 -0.031925 0.002329 -0.010223 0.011836 -0.011493 0.000721 -0.012719 -0.002738 -0.001685 -0.002929 -0.015362 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 0.029406 -0.035683 -0.002263 -0.013179 -0.009214 0.004692 -0.007453 0.005803 0.002757 0.004910 0.004612 -0.004899 0.003755 -0.006382 0.017881 0.022480 0.000418 0.000998 0.002330 0.002378 0.001058 0.000408 -0.001053 -0.052889 0.022428 -0.012437 -0.012797 -0.003325 -0.001713 -0.000611 -0.000369 0.000417 0.001127 -0.000228 -0.000670 -0.011859 -0.002617 -0.000662 -0.000161 0.000384 0.002092 -0.002511 0.001260 0.000323 -0.003855 -0.006428 -0.024408 0.014735 0.000408 -0.002497 -0.004586 -0.020479 -0.067913 -0.044682 0.004468 -0.019429 0.000798 0.007715 -0.005934 0.005582 0.000421 -0.005551 0.001705 -0.007333 0.001886 -0.006152 0.004417 0.028114 0.002479 0.002252 0.001795 0.000382 -0.000669 -0.000116 0.003089 -0.065401 0.039989 -0.001557 -0.012267 -0.004651 -0.001971 -0.000854 -0.000020 0.000399 0.001735 0.001094 0.015467 -0.013115 -0.002978 -0.000786 -0.000236 0.000448 0.002608 -0.012752 -0.002377 -0.004102 0.002261 -0.004641 -0.003655 -0.004342 -0.001563 -0.001408 -0.001560 -0.004167 0.069730 -0.014907 -0.021983 0.014654 0.003348 0.001884 0.006749 0.005859 0.022115 0.003748 -0.000420 -0.001323 -0.007102 -0.020080 -0.034489 0.026429 0.000991 0.003919 0.003832 0.000964 -0.002241 -0.004400 -0.017911 -0.245792 0.017675 0.019441 -0.001291 0.006798 -0.005692 0.003553 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N168 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_3a1_21_OH/Cr_3a1_21_OH.com auto generated 1 4 Version=ES64L-G09RevE.01 State=4-A HF=-1511.779776 S2=3.777398 S2-1=0. 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