Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 135 C1[X(C21H15CoN6O4)] UM06L Gen SP #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc um06l pop=(regular, npa) 459.19569999999993 0 1 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;27,34,28,38,33,35,30,31,29,37,32,36;1;45,46/E:;(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:47CoOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s1s28;s29;s30;s1s31;s32;s33;s34;s31s35;s30;s27s37;s27;s28;s33;s34;s35;s38;s1;s45;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418075/Gau-60473.inp" -scrdir="/localscratch/418075/" chk=Co_32a_32_OOH_LSbm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 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=1,70=32201,72=1,74=-53,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Co_32a_32_OOH/Co_32a_32_OOH.com auto ge 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 59 16 12 12 12 12 12 12 12 14 12 12 12 12 12 16 12 14 1 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 16 16 1 58.9331978 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 7 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 1 1 1 1 1 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0 0 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 (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= 17766 NPrTT= 99408 LenC2= 14756 LenP2D= 46878. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 578 RedAO= T EigKep= 1.11D-04 NBF= 578 NBsUse= 578 1.00D-06 EigRej= -1.00D+00 NBFU= 578 (5D, 7F) 19 20 21 22 23 24 25 26 39 40 41 42 43 44 47 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 27 28 30 31 33 34 35 38 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 16 45 46 6-31+g(d) 10 18 29 32 36 37 6-31+g(d) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 2 8 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 7 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 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 7 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 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 7 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 7 No pseudopotential on this center. 38 6 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 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 8 No pseudopotential on this center. 47 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 445 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 47 47 47 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 459.19569999999993 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;27,34,28,38,33,35,30,31,29,37,32,36;1;45,46/E:;(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:47CoOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s1s28;s29;s30;s1s31;s32;s33;s34;s31s35;s30;s27s37;s27;s28;s33;s34;s35;s38;s1;s45;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.908067 0.000000 2.931751 1.343067 0.000000 4.185562 2.334794 1.416703 0.000000 5.378914 3.628478 2.452126 1.389150 0.000000 5.655963 4.194820 2.857234 2.430238 1.404880 0.000000 4.824602 3.743955 2.469423 2.787364 2.404085 1.387220 0.000000 3.413965 2.495859 1.438099 2.432263 2.800984 2.440448 1.410994 0.000000 2.953891 2.941120 2.468349 3.745254 4.243340 3.766957 2.494612 1.442528 0.000000 4.021287 4.311509 3.811818 5.001761 5.276231 4.498815 3.113413 2.579244 1.383824 0.000000 3.929330 4.811245 4.675433 6.003689 6.481137 5.832947 4.460710 3.690713 2.268918 1.404832 0.000000 5.052513 6.148806 6.078120 7.408868 7.855853 7.132621 5.747215 5.079449 3.670288 2.633988 1.405467 0.000000 5.089630 6.532870 6.736814 8.131507 8.761001 8.194612 6.830369 5.961304 4.519076 3.771175 2.376047 1.405769 0.000000 4.208742 5.893549 6.368379 7.784783 8.613319 8.270468 6.977451 5.884137 4.504063 4.179735 2.840891 2.517146 1.423178 0.000000 2.808712 4.509569 5.071279 6.481140 7.396862 7.194629 5.980048 4.761098 3.490517 3.564792 2.510310 2.916727 2.429689 1.401787 0.000000 2.072052 3.971576 4.854537 6.191745 7.294751 7.353518 6.296950 4.941731 3.943124 4.434308 3.654235 4.257915 3.751168 2.523065 1.360233 0.000000 2.668168 3.902044 4.127982 5.537859 6.291603 5.940274 4.670218 3.547310 2.179808 2.194891 1.388193 2.384671 2.643127 2.337019 1.389135 2.309697 0.000000 1.832173 2.600898 2.782529 4.197212 5.026974 4.837169 3.690288 2.396874 1.322963 2.192737 2.252999 3.552349 3.993763 3.601937 2.380388 2.633208 1.355661 0.000000 4.410653 2.510874 2.147380 1.086061 2.155139 3.416501 3.873421 3.412269 4.610566 5.930948 6.820089 8.220748 8.824351 8.331033 6.971675 6.480054 6.188202 4.832862 0.000000 6.307350 4.474069 3.425560 2.139353 1.086326 2.163843 3.391379 3.887259 5.329531 6.348379 7.566094 8.937858 9.846701 9.680741 8.444795 8.277838 7.365795 6.085739 2.469835 0.000000 6.719779 5.278959 3.941988 3.413934 2.169978 1.084757 2.150200 3.422783 4.642787 5.167831 6.553315 7.776655 8.929205 9.125849 8.121051 8.363639 6.820076 5.799416 4.314640 2.503508 0.000000 5.446759 4.640073 3.447184 3.873937 3.392335 2.144755 1.086592 2.156730 2.711532 2.808266 4.212984 5.351591 6.570813 6.938495 6.119257 6.654363 4.743067 4.026627 4.959987 4.294483 2.474730 0.000000 4.972334 5.037632 4.318138 5.329774 5.342061 4.338415 2.985579 2.930450 2.130219 1.013480 2.165964 3.072165 4.381265 5.006783 4.528660 5.444248 3.182555 3.162630 6.339862 6.367571 4.815590 2.343534 0.000000 6.053674 7.004451 6.779684 8.041884 8.331258 7.456711 6.077431 5.637267 4.314895 3.065389 2.196931 1.083664 2.174727 3.487744 3.999487 5.341451 3.395430 4.447023 8.924822 9.395339 7.973699 5.500683 3.158518 0.000000 6.132672 7.615113 7.818142 9.208799 9.808306 9.190397 7.814200 7.007601 5.565856 4.715467 3.358834 2.135444 1.086483 2.146580 3.395652 4.648592 3.729441 5.080150 9.910062 10.894580 9.881607 7.477034 5.207360 2.466841 0.000000 4.835253 6.640033 7.249403 8.658791 9.561231 9.288219 8.017698 6.877620 5.530397 5.263757 3.924616 3.474927 2.174850 1.085447 2.178137 2.884011 3.350685 4.534660 9.126482 10.615608 10.167755 8.012705 6.089994 4.347695 2.452082 0.000000 4.236968 4.621918 5.927613 6.433832 7.814241 8.690554 8.350835 7.063881 7.065413 8.224256 8.071394 9.028294 8.693882 7.449643 6.281504 4.962248 6.726650 6.052143 5.875436 8.333218 9.753195 9.214941 9.147811 10.084638 9.584991 7.558535 0.000000 2.954584 3.473516 4.788415 5.476421 6.849352 7.593910 7.140768 5.821252 5.746521 6.886033 6.752076 7.744556 7.496238 6.324972 5.090939 3.837845 5.430221 4.731241 5.097135 7.486598 8.667590 7.956936 7.808388 8.786412 8.428742 6.558946 1.390901 0.000000 1.955955 2.770425 4.103429 4.970869 6.332480 6.958316 6.393709 5.029349 4.851474 5.972725 5.823430 6.836755 6.633093 5.500252 4.209322 2.990033 4.492174 3.786160 4.752263 7.067160 8.042575 7.163799 6.913533 7.879260 7.595701 5.821881 2.370307 1.343736 0.000000 2.814256 3.499691 4.749113 5.509700 6.847455 7.514927 7.002278 5.683894 5.533173 6.620591 6.446443 7.406533 7.148065 5.993762 4.789221 3.596462 5.141020 4.501880 5.220775 7.525366 8.580549 7.774593 7.548025 8.441890 8.069741 6.235241 2.684800 2.314266 1.350828 0.000000 2.821810 3.535709 4.539893 5.394850 6.603575 7.095827 6.492162 5.238510 4.996770 5.967676 5.805388 6.736760 6.566110 5.557317 4.416558 3.511720 4.629969 4.065456 5.310587 7.347686 8.119130 7.167149 6.851423 7.716648 7.480241 5.898058 4.159906 3.622018 2.373308 1.478653 0.000000 1.980254 2.815516 3.629048 4.700196 5.817297 6.102867 5.341437 4.071329 3.688956 4.619316 4.512947 5.523394 5.522179 4.677464 3.466725 2.853150 3.410291 2.799055 4.874959 6.684330 7.118186 5.931580 5.500345 6.476084 6.498461 5.223341 4.820452 3.919150 2.580794 2.377729 1.353159 0.000000 2.996777 3.603470 4.003775 5.047875 5.931076 5.989665 5.153962 4.081086 3.615858 4.288423 4.232576 5.159319 5.307296 4.732313 3.736712 3.575403 3.456730 3.039416 5.407922 6.821112 6.906403 5.579539 5.050545 5.990558 6.233542 5.368061 6.151127 5.258260 3.922889 3.623068 2.310797 1.344012 0.000000 4.274644 4.780013 5.156173 6.013770 6.825639 6.922549 6.204437 5.277914 4.911960 5.471629 5.384107 6.146077 6.212845 5.660962 4.852559 4.665587 4.717470 4.420133 6.280591 7.616585 7.765892 6.598867 6.138875 6.900373 7.023602 6.161167 6.831579 6.153994 4.823860 4.160817 2.684513 2.375064 1.390572 0.000000 4.679620 5.201465 5.816372 6.556090 7.504937 7.821067 7.229028 6.221293 5.955953 6.659299 6.510601 7.264989 7.156341 6.391618 5.547114 5.051583 5.651114 5.297513 6.599507 8.202577 8.708076 7.746551 7.391822 8.093007 7.943283 6.720981 6.296881 5.889634 4.645892 3.650957 2.275164 2.714560 2.377123 1.392466 0.000000 4.121361 4.702205 5.575068 6.298940 7.420635 7.914481 7.372588 6.225693 6.014159 6.890759 6.711929 7.543805 7.334237 6.369570 5.388041 4.589180 5.640163 5.179512 6.175690 8.092694 8.882440 8.012968 7.718585 8.473660 8.169592 6.624530 5.015320 4.745471 3.602467 2.441309 1.331237 2.384375 2.753421 2.398723 1.344612 0.000000 4.110837 4.623917 5.870574 6.446648 7.792238 8.590297 8.193728 6.913214 6.847118 7.950536 7.762199 8.681435 8.338706 7.119056 5.991588 4.740172 6.444871 5.830128 5.980601 8.354008 9.643299 9.013013 8.872647 9.725027 9.212985 7.231279 2.401726 2.758925 2.381405 1.331454 2.444830 3.607724 4.744887 5.014672 4.179745 2.838483 0.000000 4.653389 5.069725 6.365422 6.845757 8.221592 9.115176 8.788309 7.505397 7.500300 8.649297 8.469193 9.399431 9.023683 7.754434 6.621812 5.293544 7.116191 6.472212 6.261168 8.717865 10.174065 9.653939 9.579689 10.461141 9.893643 7.815048 1.393257 2.378603 2.707689 2.273299 3.651588 4.645796 5.886419 6.295508 5.518959 4.180561 1.345083 0.000000 5.111740 5.397111 6.655751 7.063881 8.415757 9.342536 9.066144 7.817244 7.864940 9.023501 8.881030 9.823822 9.472190 8.223965 7.094104 5.789610 7.551828 6.883660 6.440628 8.867241 10.385742 9.945571 9.931864 10.873770 10.341754 8.291557 1.082766 2.158158 3.354251 3.767490 5.242230 5.867676 7.204455 7.911465 7.370528 6.078785 3.381643 2.167106 0.000000 3.037883 3.480965 4.685837 5.389706 6.704518 7.389168 6.918629 5.637868 5.557949 6.659806 6.557627 7.549772 7.357136 6.260016 5.047486 3.919185 5.303012 4.612384 5.087970 7.358785 8.441867 7.703483 7.550467 8.560839 8.288936 6.543964 2.184140 1.082331 2.065150 3.276690 4.437097 4.460026 5.751726 6.800220 6.707508 5.651210 3.839290 3.389973 2.546795 0.000000 3.110002 3.635681 3.737382 4.871971 5.587876 5.410248 4.424238 3.445661 2.814858 3.306040 3.350496 4.327193 4.700046 4.381318 3.457009 3.659265 2.841003 2.495047 5.435603 6.551413 6.274721 4.701433 4.014738 5.081296 5.649536 5.179682 6.815316 5.772058 4.485520 4.453525 3.282228 2.076078 1.082571 2.170233 3.380966 3.835077 5.663289 6.718929 7.829600 6.091040 0.000000 5.151938 5.578488 5.752971 6.565106 7.202826 7.144586 6.413885 5.669111 5.283675 5.638658 5.589284 6.234834 6.399124 6.055871 5.414813 5.450026 5.169701 4.987850 6.932290 7.982070 7.883531 6.672140 6.172636 6.854245 7.130327 6.587923 7.911705 7.207620 5.871697 5.243246 3.767135 3.357085 2.157004 1.082640 2.167457 3.379937 6.078089 7.369291 8.990746 7.814113 2.523638 0.000000 5.759117 6.230720 6.805284 7.453869 8.344980 8.669579 8.134627 7.202640 6.967053 7.612779 7.453530 8.129104 7.988050 7.255033 6.513856 6.043696 6.656036 6.354574 7.457356 8.980154 9.507683 8.627817 8.299356 8.910613 8.704835 7.514050 7.067086 6.800781 5.610465 4.506896 3.245727 3.798589 3.376933 2.163922 1.084639 2.068471 4.802885 6.142670 8.120061 7.672972 4.309073 2.524989 0.000000 5.734262 6.088568 7.359061 7.741887 9.100345 10.057152 9.794067 8.536889 8.568950 9.721742 9.532102 10.438016 10.016628 8.719876 7.635597 6.299632 8.176164 7.548681 7.077046 9.522770 11.101628 10.680475 10.649349 11.502997 10.856199 8.710823 2.163916 3.377841 3.791820 3.244035 4.509223 5.611845 6.797708 7.065825 6.143383 4.805705 2.067986 1.084745 2.522831 4.320735 7.682896 8.118861 6.624573 0.000000 1.883948 2.645336 3.471113 4.582544 5.697235 5.961983 5.178738 3.892227 3.498258 4.439425 4.362121 5.401743 5.441551 4.627268 3.392699 2.796644 3.270864 2.627929 4.786054 6.581985 6.982060 5.765046 5.311581 6.348830 6.431452 5.206403 4.359082 2.981632 2.801330 4.081579 4.548095 3.861183 4.833311 6.146039 6.543487 5.876418 5.177537 5.261457 4.909820 2.381862 4.756178 6.985343 7.616575 6.313756 0.000000 2.745755 3.969735 4.913423 6.020307 7.163145 7.420172 6.581440 5.287023 4.678655 5.396263 4.968672 5.716029 5.409153 4.388390 3.395320 2.629780 3.807647 3.627426 6.136172 8.031158 8.431083 7.085148 6.310143 6.705341 6.265228 4.684971 4.199873 2.984959 3.095610 4.336161 4.997474 4.531126 5.573729 6.796910 7.050690 6.274126 5.261135 5.175266 4.621296 2.338600 5.603266 7.674357 8.082853 6.157850 1.470775 0.000000 2.526691 4.128529 5.072197 6.303738 7.439241 7.599061 6.641965 5.307438 4.487418 5.074342 4.441173 5.071302 4.617560 3.488857 2.536572 1.744599 3.211249 3.298968 6.495603 8.367440 8.613498 7.066930 6.037440 6.103418 5.456589 3.738050 4.494927 3.305919 3.075987 4.138701 4.593851 4.079221 5.028492 6.207961 6.497486 5.810872 5.135633 5.253421 5.063535 2.950495 5.062547 7.050521 7.511770 6.247327 1.913711 0.994230 0.000000 C21H15CoN6O4 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 0 459.19569999999993 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;27,34,28,38,33,35,30,31,29,37,32,36;1;45,46/E:;(1,2)(3,4,5,6)(7,8)(9,10,11,12);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;;/rA:47CoOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHHOOH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;;s27;s1s28;s29;s30;s1s31;s32;s33;s34;s31s35;s30;s27s37;s27;s28;s33;s34;s35;s38;s1;s45;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1782230 0.1377353 0.1138085 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1583.72991256059 -1583.73811737052 -0.008204809932 -1583.71727064066 0.020846729859 -1583.73736410001 -0.020093459350 -1583.74483673718 -0.007472637172 -1583.74659467056 -0.001757933378 -1583.74661561174 -0.000020941176 -1583.74662469721 -0.000009085475 -1583.74662519564 -0.000000498425 -1583.74662525982 -0.000000064184 -1583.74662526773 -0.000000007909 -1583.74662526841 -0.000000000685 -1583.74662526875 -0.000000000339 -1583.74662526875 -0.000000000001 -1583.74662527 14 -0.0000 1.515921424896e+03 -1.102418472701e+04 4.262728043894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1166034 IEndB= 1166034 NGot= 13421772800 MDV= 13420988601 LenX= 13420988601 LenY= 13420610991 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. -0.0000 alpha 112 113 114 115 116 117 118 119 120 121 O O O O O V V V V V -0.224944 -0.211396 -0.187645 -0.184178 -0.177223 -0.118860 -0.117291 -0.098266 -0.096925 -0.087720 5.804117 1.411167 2.200517 3.133628 2.488845 2.680753 6.041267 5.658868 3.008870 1.771544 beta 112 113 114 115 116 117 118 119 120 121 O O O O O V V V V V -0.224944 -0.211396 -0.187645 -0.184178 -0.177223 -0.118860 -0.117291 -0.098266 -0.096925 -0.087720 5.804117 1.411167 2.200517 3.133628 2.488845 2.680753 6.041267 5.658868 3.008870 1.771544 1.515921424896D+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 Co O C C C C C C C N C C C C C O C N H H H H H H H H C C N C C N C C C N N C H H H H H H O O H 59 17 13 13 13 13 13 13 13 14 13 13 13 13 13 17 13 14 1 1 1 1 1 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 17 17 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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