Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 171 C1[X(C28H23CrN6O)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 488.3352999999998 2 4 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;38,39,37,40,35,34,36,41,33,42;52,51,53,50,54,49;1;31/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;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:59CrC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s1;s49;s50;s51;s52;s49s53;s50;s51;s52;s53;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423277/Gau-57365.inp" -scrdir="/localscratch/423277/" chk=Cr_3a1_3_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_3_OH/Cr_3a1_3_OH.com auto genera 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 52 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 2 2 2 0 1 1 1 1 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 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= 25425 NPrTT= 138789 LenC2= 20086 LenP2D= 61056. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 662 RedAO= T EigKep= 3.75D-05 NBF= 662 NBsUse= 662 1.00D-06 EigRej= -1.00D+00 NBFU= 662 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 32 43 44 45 46 47 48 55 56 57 58 59 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 34 35 36 37 38 39 40 41 50 51 52 53 54 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 31 6-31+g(d) 16 17 18 33 42 49 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 6 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 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 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 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 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 8 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 7 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 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 7 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 7 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 6 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. 0.10000e-02 0.10000e-05 F 1 526 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 59 59 59 1.00e+00 60 F C28H23CrN6O(2+,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 0 0 0 0 0 0 0 488.3352999999998 AuxInfo=1/1/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;38,39,37,40,35,34,36,41,33,42;52,51,53,50,54,49;1;31/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;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:59CrC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;s1;s31;s1;s33;s34;s35;s36;s37;s38;s39;s36s40;s33s41;s34;s35;s37;s38;s39;s40;s1;s49;s50;s51;s52;s49s53;s50;s51;s52;s53;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1546580 0.0966333 0.0833003 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= 684 684 685 686 686 MxSgAt= 59 MxSgA2= 59. 1 open 1 1 1 -1570.64039973638 -1570.64171494818 -0.001315211799 -1570.64849064651 -0.006775698334 -1570.64927669246 -0.000786045949 -1570.65074288580 -0.001466193334 -1570.65079083308 -0.000047947277 -1570.65080729449 -0.000016461415 -1570.65080843570 -0.000001141213 -1570.65080869918 -0.000000263482 -1570.65080874455 -0.000000045369 -1570.65080875874 -0.000000014185 -1570.65080876445 -0.000000005709 -1570.65080876536 -0.000000000909 -1570.65080876579 -0.000000000432 -1570.65080876592 -0.000000000128 -1570.65080876597 -0.000000000051 -1570.65080876599 -0.000000000023 -1570.65080877 17 3.7764 1.517771325860e+03 -1.176706576166e+04 4.588146380839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1517651 IEndB= 1517651 NGot= 13421772800 MDV= 13420752880 LenX= 13420752880 LenY= 13420259374 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. 3.7764 alpha 121 122 123 124 125 126 127 128 129 130 131 132 133 O O O O O O O O V V V V V -0.466335 -0.464649 -0.454531 -0.452689 -0.447841 -0.442041 -0.418632 -0.411089 -0.309746 -0.301200 -0.283953 -0.277390 -0.265268 3.344451 1.357016 1.753700 1.978337 2.171501 3.503465 1.295102 3.718065 1.730451 1.490442 1.762388 5.061904 1.688626 beta 121 122 123 124 125 126 127 128 129 130 131 132 133 O O O O O V V V V V V V V -0.455188 -0.453160 -0.450964 -0.440045 -0.418347 -0.319478 -0.308766 -0.291573 -0.281749 -0.263549 -0.260055 -0.248544 -0.247004 1.392805 1.264848 1.901963 2.196514 1.251627 1.804192 1.924576 1.874553 2.009903 1.918839 1.577815 3.264976 3.630239 1.517771325860D+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 Cr C C C C C C C C C C C C C C N N N C H H H H 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 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 -0.00139 0.00266 -0.00219 0.00153 0.00421 -0.00249 0.00355 -0.00248 0.00405 0.00114 -0.00208 0.00262 -0.00156 0.00506 -0.02268 -0.03341 -0.02763 0.00588 0.00022 -0.00032 -0.00017 0.00008 -0.00043 0.00007 -0.00017 -0.00032 0.00026 -0.00052 -0.00050 0.03448 0.00649 -0.04444 0.00019 -0.00233 0.00182 -0.00128 0.00170 -0.00094 0.00122 -0.00183 0.00132 -0.00027 -0.00009 0.00009 -0.00019 0.00006 -0.00013 -0.03853 0.00341 -0.00256 0.00269 -0.00231 0.00353 -0.00056 -0.00002 -0.00032 0.00008 -0.00057 0.00071 -0.52123 0.99650 -0.81991 0.57437 1.57677 -0.93215 1.33213 -0.93110 1.51653 0.42613 -0.77946 0.98066 -0.58544 1.89611 -2.44319 -3.59821 -2.97574 2.20467 0.32936 -0.47726 -0.25310 0.11229 -0.64676 0.10840 -0.25295 -0.47212 0.38159 -0.78111 -0.74537 -6.96699 9.66303 -4.78644 0.07256 -0.87397 0.68281 -0.48044 0.63865 -0.35401 0.45885 -0.68509 0.14251 -0.40613 -0.13002 0.13300 -0.27778 0.08864 -0.19408 -4.15028 1.27764 -0.95930 1.00772 -0.86544 1.32317 -0.84012 -0.03569 -0.48400 0.11553 -0.85396 0.00025 -0.18599 0.35558 -0.29257 0.20495 0.56263 -0.33261 0.47534 -0.33224 0.54114 0.15205 -0.27813 0.34993 -0.20890 0.67658 -0.87179 -1.28393 -1.06182 0.78668 0.11752 -0.17030 -0.09031 0.04007 -0.23078 0.03868 -0.09026 -0.16846 0.13616 -0.27872 -0.26597 -2.48599 3.44801 -1.70792 0.02589 -0.31185 0.24364 -0.17143 0.22788 -0.12632 0.16373 -0.24446 0.05085 -0.14492 -0.04640 0.04746 -0.09912 0.03163 -0.06925 -1.48092 0.45589 -0.34230 0.35958 -0.30881 0.47214 -0.29978 -0.01273 -0.17270 0.04122 -0.30471 0.00024 -0.17386 0.33240 -0.27349 0.19159 0.52595 -0.31093 0.44435 -0.31058 0.50586 0.14214 -0.26000 0.32711 -0.19528 0.63247 -0.81496 -1.20023 -0.99260 0.73540 0.10986 -0.15920 -0.08442 0.03746 -0.21574 0.03616 -0.08437 -0.15748 0.12729 -0.26055 -0.24863 -2.32394 3.22324 -1.59658 0.02420 -0.29153 0.22776 -0.16026 0.21303 -0.11808 0.15306 -0.22852 0.04754 -0.13547 -0.04337 0.04436 -0.09266 0.02957 -0.06474 -1.38438 0.42617 -0.31999 0.33614 -0.28868 0.44136 -0.28023 -0.01190 -0.16145 0.03854 -0.28485 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 -0.016868 -0.008051 0.010657 -0.006699 -0.003046 -0.000668 -0.008912 0.013766 -0.007424 0.006063 0.001917 -0.004678 0.010144 -0.007420 -0.001023 -0.032946 -0.043514 -0.032942 0.004626 -0.001904 -0.001453 -0.002999 -0.003322 -0.002058 -0.002192 -0.001534 -0.000929 -0.002396 -0.013608 -0.008760 0.186353 -0.027084 0.030142 0.005366 0.007146 0.001180 0.005679 -0.002863 0.005140 0.002080 0.010134 0.019550 -0.004785 0.002158 0.002025 0.002271 0.002078 0.004700 0.021754 0.012544 0.007843 0.000548 0.009337 0.014439 0.004258 0.003622 0.004304 0.004200 0.008768 0.048390 0.009943 0.000482 0.004953 0.009686 -0.013596 -0.002160 -0.010285 -0.002466 -0.016034 0.007794 0.004790 -0.000055 0.010006 0.018686 0.049661 -0.011161 0.044399 0.018241 0.004748 0.003768 0.001928 -0.001610 -0.003491 -0.001845 0.001671 0.003678 0.004991 0.016607 0.014299 0.107334 -0.020721 -0.012501 -0.005033 -0.001764 -0.001732 -0.001946 -0.000108 -0.001976 -0.002223 -0.005204 -0.015344 0.005544 -0.000608 -0.000898 -0.001160 -0.001016 -0.002294 -0.009065 -0.001631 -0.003049 0.000251 -0.006070 -0.010614 0.004358 -0.000730 -0.002042 -0.003180 -0.013700 -0.031523 -0.001893 -0.011139 0.001746 -0.006640 0.014264 0.011072 -0.003482 0.009890 0.009971 -0.009712 -0.000111 -0.010089 -0.002587 -0.017663 -0.016715 0.054674 -0.011457 -0.022868 -0.002844 -0.002315 0.001071 0.004932 0.005549 0.004037 -0.000137 -0.002749 -0.002595 -0.003000 -0.005539 -0.293688 0.047805 -0.017641 -0.000332 -0.005382 0.000552 -0.003733 0.002971 -0.003163 0.000142 -0.004930 -0.004207 -0.000759 -0.001550 -0.001127 -0.001111 -0.001062 -0.002406 -0.012689 -0.010913 -0.004793 -0.000799 -0.003267 -0.003825 -0.008616 -0.002892 -0.002262 -0.001020 0.004932 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 -0.031149 0.008743 -0.006616 0.004165 -0.002088 -0.012327 0.002703 -0.013319 0.004146 -0.003964 0.007701 0.006051 -0.004454 0.007844 0.001982 0.031673 0.018863 0.030723 0.005478 0.003342 0.002021 0.001377 0.000042 -0.000593 0.001329 0.003005 0.002732 0.002637 0.005727 0.013412 0.258900 -0.003196 -0.004306 -0.013620 -0.005226 -0.002285 -0.001491 0.000025 -0.000270 0.001069 -0.000180 0.007793 -0.012959 -0.003359 -0.001063 -0.000622 0.000166 0.002042 -0.017870 -0.011974 -0.007428 0.003295 -0.003003 0.004392 -0.018132 -0.003830 -0.001804 -0.000061 0.008617 -0.052507 -0.000912 0.004872 0.000809 0.007824 0.003944 -0.002818 0.004453 -0.005794 -0.008046 -0.003534 -0.003974 0.005647 -0.002169 0.009027 -0.008326 -0.027675 -0.002921 0.000466 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N143 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_3a1_3_OH/Cr_3a1_3_OH.com auto generated 2 4 Version=ES64L-G09RevE.01 State=4-A HF=-1570.6508088 S2=3.776403 S2-1=0. S2A=3.750273 RMSD=6.533e-09 Dipole=1.2609434,-0.1441281,1.9549435 Quadrupole=27.8187359,1.7976772,-29.6164131,6.1203615,-2.2736126,1.7180005 PG=C01 [X(C28H23Cr1N6O1)] 0 0.471753 -0.040024 -0.679903 0 -1.12016 -4.09017 -0.53662 0 -1.034335 -4.394611 0.821994 0 -0.482252 -3.461703 1.702049 0 -0.030429 -2.24236 1.197889 0 0.589762 -1.178173 2.01277 0 0.882979 -1.237233 3.377853 0 1.507655 -0.136982 3.969701 0 1.826685 0.994138 3.214972 0 1.500323 0.998982 1.856116 0 1.7122 2.108488 0.905096 0 2.311867 3.324306 1.231735 0 2.412228 4.314878 0.252635 0 1.904701 4.07254 -1.023625 0 1.32289 2.83441 -1.289557 0 1.235668 1.874219 -0.353469 0 0.899643 -0.074409 1.299861 0 -0.125632 -1.95199 -0.132682 0 -0.656812 -2.851793 -0.97739 0 -1.538864 -4.790774 -1.249172 0 -1.391007 -5.347363 1.197582 0 -0.405838 -3.678103 2.760643 0 0.63754 -2.11453 3.96363 0 1.747965 -0.161215 5.026748 0 2.309284 1.846587 3.67607 0 2.69022 3.497413 2.231835 0 2.876939 5.265477 0.490508 0 1.954842 4.82064 -1.805882 0 0.913851 2.587228 -2.262629 0 -0.703517 -2.558986 -2.019869 0 0.068877 0.100825 -2.512918 0 0.53184 -0.570178 -3.041759 0 -1.498061 0.60003 -0.236173 0 -1.806169 1.633238 0.597164 0 -3.109639 2.017309 0.830921 0 -4.142195 1.315701 0.183418 0 -5.525344 1.603572 0.322218 0 -6.448615 0.846288 -0.364975 0 -6.039003 -0.222181 -1.212232 0 -4.707076 -0.528195 -1.368406 0 -3.732501 0.239298 -0.671377 0 -2.425964 -0.08842 -0.854969 0 -0.972339 2.139537 1.063276 0 -3.323904 2.845511 1.497463 0 -5.832948 2.419332 0.968282 0 -7.507281 1.062529 -0.264193 0 -6.792841 -0.797845 -1.739052 0 -4.375782 -1.337341 -2.01049 0 2.429706 -0.676541 -1.117652 0 3.074338 -1.639232 -0.421621 0 4.382747 -2.014214 -0.707355 0 5.060434 -1.373926 -1.746066 0 4.396611 -0.379689 -2.466625 0 3.08698 -0.059449 -2.126867 0 2.52706 -2.120711 0.37905 0 4.851904 -2.794506 -0.11943 0 6.082585 -1.644523 -1.98876 0 4.877763 0.146081 -3.283158 0 2.534708 0.700089 -2.666994