Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 135 C1[X(C21H18CrN4O3)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 408.24579999999975 1 4 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1;46/E:(14,15);2*(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;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:47CrO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;s1;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423192/Gau-72125.inp" -scrdir="/localscratch/423192/" chk=Cr_31a_24_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_31a_24_OH/Cr_31a_24_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 52 16 12 16 12 12 12 12 12 12 12 12 12 12 14 14 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 15.9949146 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 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 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= 16653 NPrTT= 90249 LenC2= 14053 LenP2D= 43978. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 539 RedAO= T EigKep= 1.06D-04 NBF= 539 NBsUse= 539 1.00D-06 EigRej= -1.00D+00 NBFU= 539 (5D, 7F) 17 18 19 20 21 22 23 30 31 32 33 34 41 42 43 44 45 47 6-31g(d,p) 3 5 6 7 8 9 10 11 12 13 14 25 26 27 28 29 36 37 38 39 40 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 4 46 6-31+g(d) 15 16 24 35 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 7 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 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 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 7 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 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 1 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 1 424 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 47 47 47 1.00e+00 60 F 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 0 408.24579999999975 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1;46/E:(14,15);2*(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;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:47CrO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;s1;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.059355 0.000000 2.853197 1.242314 0.000000 2.013159 2.254846 1.305445 0.000000 2.869084 2.399273 1.506972 2.364704 0.000000 4.198949 2.981699 2.589874 3.684602 1.391212 0.000000 4.733746 4.367653 3.828641 4.743975 2.390937 1.399859 0.000000 4.238243 5.094912 4.256534 4.840823 2.759579 2.427889 1.396461 0.000000 2.923502 4.728293 3.656771 3.893843 2.356871 2.779210 2.405467 1.399808 0.000000 2.961338 5.870060 4.689932 4.552362 3.630143 4.242861 3.812384 2.576686 1.473845 0.000000 4.305894 7.187207 6.036789 5.945521 4.870312 5.246784 4.500790 3.114152 2.538204 1.394264 0.000000 4.887151 8.250470 7.048568 6.744826 6.033753 6.557343 5.884706 4.504635 3.791776 2.404767 1.395995 0.000000 4.399197 8.179235 6.940282 6.386585 6.184568 6.968658 6.551351 5.250089 4.225421 2.755883 2.408254 1.394358 0.000000 3.089486 7.018287 5.777038 5.098719 5.222926 6.198482 6.044417 4.896765 3.638996 2.339437 2.749578 2.400013 1.393986 0.000000 2.109504 5.787064 4.546604 4.033277 3.889470 4.858159 4.773822 3.725096 2.384887 1.365750 2.406087 2.782671 2.397235 1.344641 0.000000 1.999500 3.522108 2.371343 2.558403 1.342190 2.377252 2.735206 2.373159 1.346124 2.352459 3.671572 4.748488 4.843529 3.900541 2.559756 0.000000 5.016246 2.764531 2.850245 4.112200 2.151956 1.083377 2.175219 3.419294 3.862221 5.323404 6.323004 7.639640 8.040677 7.231434 5.887659 3.354824 0.000000 5.818016 5.089250 4.733642 5.744223 3.379787 2.156562 1.084372 2.149297 3.389856 4.713769 5.200700 6.596415 7.398107 7.007005 5.774693 3.819563 2.512031 0.000000 5.087924 6.169638 5.338151 5.879518 3.842723 3.411112 2.158377 1.083180 2.164786 2.860582 2.880548 4.247662 5.236915 5.171734 4.180374 3.357709 4.320729 2.480910 0.000000 5.105409 7.507890 6.441042 6.550009 5.118998 5.206075 4.214970 2.840376 2.788597 2.154057 1.083216 2.159934 3.396476 3.832537 3.382831 4.093311 6.239975 4.718879 2.251280 0.000000 5.970892 9.258909 8.072918 7.814864 6.991370 7.398136 6.589124 5.193138 4.684783 3.390887 2.154146 1.084483 2.159107 3.391093 3.867150 5.741661 8.471792 7.186230 4.736976 2.491498 0.000000 5.235032 9.135700 7.893718 7.243682 7.217620 8.040559 7.633828 6.326022 5.306425 3.838612 3.402969 2.168501 1.083401 2.146556 3.364795 5.876198 9.109044 8.472207 6.270029 4.312104 2.515260 0.000000 3.141872 7.198782 5.982533 5.098754 5.691081 6.810409 6.834322 5.786951 4.453952 3.302166 3.832385 3.394493 2.164954 1.083516 2.069673 4.441252 7.792094 7.843421 6.161975 4.914998 4.306660 2.491820 0.000000 2.120012 5.307212 4.316299 3.068534 4.822402 6.201072 6.838956 6.329287 4.977056 4.665426 5.828173 5.983041 5.042250 3.667811 3.423084 4.112157 6.902940 7.921696 7.122325 6.785665 7.027269 5.532308 3.044902 0.000000 3.074714 6.411566 5.416138 4.221638 5.807098 7.144764 7.664506 7.026363 5.660210 5.113848 6.104479 6.029939 4.941798 3.695125 3.812641 4.980790 7.893611 8.736602 7.718052 7.114445 7.004764 5.242821 2.887942 1.350806 0.000000 4.390498 7.425426 6.537877 5.286210 7.087998 8.445554 9.027321 8.414974 7.046936 6.467984 7.396893 7.187872 5.990057 4.849543 5.142752 6.333539 9.140070 10.100887 9.106194 8.429672 8.105537 6.098006 3.902543 2.399344 1.391198 0.000000 4.902013 7.458258 6.709076 5.410756 7.483560 8.871697 9.597808 9.108420 7.748733 7.302272 8.320206 8.179703 6.986466 5.785902 5.975048 6.884636 9.469719 10.676797 9.878080 9.344198 9.125850 7.111669 4.828522 2.785227 2.401079 1.396765 0.000000 4.333686 6.486473 5.812838 4.521088 6.710730 8.095009 8.921416 8.556181 7.239321 6.977519 8.107204 8.139532 7.055357 5.760665 5.717238 6.253045 8.622654 9.990279 9.397543 9.082723 9.140298 7.331063 4.918956 2.399134 2.745251 2.406141 1.396553 0.000000 2.996302 5.342842 4.552319 3.256099 5.359373 6.744145 7.545413 7.189600 5.889978 5.722608 6.918469 7.098891 6.147184 4.790761 4.532127 4.882685 7.313177 8.614629 8.048118 7.850274 8.138539 6.588651 4.118224 1.350624 2.328053 2.745450 2.401072 1.391186 0.000000 3.101059 6.653694 5.585271 4.531201 5.729517 6.983838 7.343832 6.593561 5.257227 4.584130 5.457874 5.332547 4.289507 3.150351 3.352661 4.778165 7.805342 8.389224 7.191379 6.457614 6.271726 4.604596 2.479219 2.075142 1.084671 2.164994 3.397624 3.829075 3.290633 0.000000 5.216715 8.338102 7.436321 6.223378 7.903510 9.228209 9.731594 9.048006 7.692846 7.003134 7.806566 7.464170 6.228373 5.244004 5.702400 7.089280 9.952247 10.790914 9.669854 8.844035 8.304218 6.197898 4.289290 3.368493 2.144740 1.083892 2.169640 3.401521 3.828632 2.492800 0.000000 5.986584 8.397845 7.712937 6.419760 8.541735 9.929185 10.676290 10.191963 8.830767 8.355532 9.335889 9.122729 7.881511 6.743505 7.017311 7.967110 10.499898 11.753959 10.955634 10.372490 10.034109 7.908963 5.743082 3.870236 3.391128 2.160519 1.085009 2.160296 3.391071 4.308486 2.514085 0.000000 5.130515 6.786356 6.261740 5.024828 7.287628 8.645127 9.554201 9.282552 8.007064 7.832493 8.984579 9.050701 7.984811 6.698152 6.612352 6.959479 9.084642 10.603968 10.157972 9.937673 10.050648 8.255951 5.874144 3.368164 3.828487 3.401697 2.169636 1.083963 2.144502 4.911693 4.320631 2.514060 0.000000 2.954444 4.684487 3.984305 2.772164 4.888954 6.232012 7.116356 6.893029 5.681347 5.713789 6.965087 7.297326 6.483965 5.134169 4.672603 4.588706 6.723197 8.157310 7.801359 7.819516 8.348765 7.027072 4.624699 2.069891 3.286917 3.828025 3.399062 2.168216 1.083695 4.141079 4.910503 4.310935 2.498232 0.000000 2.156452 4.523406 3.515475 2.929402 3.524936 4.645780 5.142560 4.728039 3.629468 3.723010 4.905356 5.468766 5.045073 3.896467 3.093669 2.912632 5.373417 6.139571 5.510945 5.617199 6.481956 5.823674 3.945399 2.923792 3.141583 4.378071 5.216284 5.068776 4.028376 2.744195 4.914748 6.219347 5.988622 4.340898 0.000000 3.124908 5.578998 4.576518 4.182422 4.224333 5.102136 5.278621 4.671477 3.710380 3.581709 4.481253 4.966338 4.682971 3.819497 3.192552 3.461493 5.906517 6.186329 5.244373 5.127771 5.872217 5.432156 4.049223 3.933136 3.813289 5.010797 6.072186 6.138295 5.171738 3.055770 5.309515 7.029227 7.124302 5.571733 1.351036 0.000000 4.439909 6.390346 5.548740 5.229645 5.279491 6.010301 6.178464 5.683485 4.916646 4.841306 5.575920 5.990476 5.742035 5.021847 4.538258 4.705820 6.698127 6.973447 6.178011 6.120449 6.783543 6.381281 5.185070 4.968680 4.617559 5.596711 6.713371 6.955401 6.155701 3.823437 5.695379 7.563835 7.940392 6.642204 2.404299 1.391853 0.000000 4.947792 6.279827 5.634403 5.288126 5.693440 6.463764 6.877701 6.609780 5.854223 5.956678 6.834327 7.284765 6.936573 6.066414 5.535993 5.373857 6.980845 7.662646 7.228369 7.390129 8.122518 7.548895 6.065480 5.171963 4.820830 5.593356 6.566380 6.823101 6.173635 4.247233 5.690206 7.327829 7.731822 6.675210 2.795242 2.402214 1.395736 0.000000 4.366516 5.319199 4.769860 4.315700 5.167365 6.089329 6.763300 6.643921 5.792367 6.036449 7.121701 7.640593 7.186006 6.106658 5.466687 5.014848 6.512754 7.617928 7.424380 7.742958 8.582403 7.837030 5.983338 4.410427 4.272973 4.998103 5.741559 5.831846 5.205436 4.002344 5.294779 6.514062 6.650781 5.640128 2.405178 2.741318 2.401741 1.396230 0.000000 3.023996 4.359499 3.630457 3.010542 4.088861 5.192633 5.932021 5.768556 4.779090 5.040125 6.250065 6.812896 6.323150 5.124835 4.379196 3.859000 5.703238 6.882623 6.625810 6.931598 7.823781 7.037255 5.001880 3.226476 3.402912 4.356128 5.016960 4.877621 4.038933 3.269709 4.892039 5.926355 5.706760 4.376132 1.352741 2.321987 2.740584 2.401543 1.390953 0.000000 3.164887 6.007929 4.910212 4.573521 4.274586 5.060593 4.978629 4.125100 3.153292 2.740996 3.468300 3.925568 3.772583 3.101596 2.529840 3.275910 5.986188 5.870561 4.542801 4.131166 4.806410 4.577069 3.565013 4.219156 4.128364 5.395844 6.502863 6.552318 5.516539 3.276205 5.680142 7.485084 7.554558 5.874886 2.078329 1.082918 2.156165 3.391765 3.823837 3.288548 0.000000 5.265886 7.311324 6.456113 6.205843 6.011224 6.601248 6.565514 5.967701 5.331229 5.131494 5.614628 5.938464 5.812503 5.336460 4.987037 5.367536 7.322418 7.270558 6.287793 6.068453 6.594309 6.387151 5.597392 5.851313 5.397103 6.341111 7.545947 7.877292 7.094283 4.486210 6.312157 8.365894 8.891173 7.606125 3.371038 2.143724 1.083978 2.169191 3.398368 3.823713 2.477622 0.000000 6.032258 7.142685 6.594430 6.300893 6.662406 7.337143 7.720804 7.495372 6.831628 6.934104 7.726809 8.140101 7.817700 7.028390 6.560140 6.403576 7.788193 8.431412 8.059200 8.232314 8.915016 8.375131 7.016666 6.166319 5.713011 6.340124 7.314447 7.672235 7.128800 5.130792 6.306910 7.983412 8.560170 7.664978 3.880243 3.392736 2.160782 1.085001 2.161547 3.392244 4.301197 2.515584 0.000000 5.154686 5.558982 5.218351 4.777793 5.833608 6.730402 7.531225 7.543712 6.729772 7.050865 8.174629 8.701652 8.207318 7.084624 6.448152 5.849404 7.015398 8.353088 8.368207 8.790902 9.653846 8.833038 6.882439 4.982563 4.860332 5.367314 5.931194 6.018297 5.560462 4.758846 5.650577 6.589089 6.724556 5.977028 3.372375 3.824459 3.398188 2.169462 1.083979 2.143378 4.906513 4.319069 2.516296 0.000000 2.971607 3.791657 3.188737 2.405981 4.022416 5.214379 6.146527 6.113937 5.104719 5.466170 6.769926 7.359127 6.810085 5.512079 4.728683 3.980628 5.615848 7.115054 7.058821 7.470957 8.410281 7.523169 5.293759 2.949171 3.421495 4.257083 4.618993 4.249280 3.423021 3.621105 4.963192 5.519053 4.950003 3.629899 2.073373 3.284344 3.823619 3.396137 2.162684 1.083774 4.146076 4.906122 4.307518 2.488178 0.000000 1.887404 4.513327 3.457754 2.731874 3.521507 4.712629 5.216728 4.749449 3.567361 3.549305 4.719372 5.215463 4.727167 3.559348 2.828756 2.830250 5.465349 6.243703 5.534944 5.479309 6.235888 5.481692 3.569348 2.868171 4.045758 5.139025 5.294896 4.418431 3.110132 4.349361 6.077669 6.320657 4.957252 2.632538 4.042126 4.955218 6.302571 6.827984 6.165565 4.786479 4.800396 7.074868 7.911140 6.854726 4.470761 0.000000 2.404212 5.461630 4.374747 3.648388 4.256948 5.371841 5.672785 4.999483 3.788592 3.413107 4.384701 4.668731 4.091411 3.039005 2.616929 3.361810 6.203420 6.678860 5.636368 5.213073 5.641769 4.758696 3.039038 3.122731 4.103135 5.154049 5.387636 4.649960 3.463974 4.333955 6.018337 6.382204 5.229966 3.174888 4.486133 5.224594 6.592815 7.247309 6.708039 5.365265 4.910331 7.272142 8.325143 7.459629 5.161602 0.972176 0.000000 C21H18CrN4O3(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 0 408.24579999999975 AuxInfo=1/1/N:12,13,7,11,8,6,14,10,9,5,3,15,16,2,4;27,26,28,25,29,24;38,37,39,36,40,35;1;46/E:(14,15);2*(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;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:47CrO1C3OC3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s10s14;s1s5s9;s6;s7;s8;s11;s12;s13;s14;s1;s24;s25;s26;s27;s24s28;s25;s26;s27;s28;s29;s1;s35;s36;s37;s38;s35s39;s36;s37;s38;s39;s40;s1;s46;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2061914 0.1542798 0.1347247 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= 562 563 567 567 568 MxSgAt= 47 MxSgA2= 47. 1 open 1 1 1 -1342.08317590374 -1342.08547885863 -0.002302954891 -1342.10000793822 -0.014529079585 -1342.10258278371 -0.002574845494 -1342.10702360751 -0.004440823801 -1342.10707992774 -0.000056320232 -1342.10711384690 -0.000033919161 -1342.10711884695 -0.000005000045 -1342.10711994941 -0.000001102461 -1342.10712025663 -0.000000307214 -1342.10712037527 -0.000000118645 -1342.10712040703 -0.000000031758 -1342.10712041455 -0.000000007522 -1342.10712041557 -0.000000001016 -1342.10712041592 -0.000000000350 -1342.10712041603 -0.000000000118 -1342.10712041604 -0.000000000002 -1342.10712042 17 3.7810 1.290685426402e+03 -9.098860971861e+03 3.462180297444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1014621 IEndB= 1014621 NGot= 13421772800 MDV= 13421090160 LenX= 13421090160 LenY= 13420762404 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. 3.7810 alpha 99 100 101 102 103 104 105 106 107 108 109 110 111 O O O O O O O O V V V V V -0.381159 -0.374286 -0.368853 -0.359239 -0.341222 -0.331055 -0.323237 -0.313361 -0.214096 -0.188665 -0.178594 -0.175294 -0.173355 1.835870 1.471833 1.718695 2.683249 3.723506 3.725121 2.485021 3.630326 1.688482 1.486921 1.733644 1.642490 5.258694 beta 99 100 101 102 103 104 105 106 107 108 109 110 111 O O O O O V V V V V V V V -0.369806 -0.364867 -0.346846 -0.339615 -0.322906 -0.220135 -0.191248 -0.189725 -0.182415 -0.175133 -0.154830 -0.150366 -0.145286 1.526575 2.160109 2.291913 2.214609 2.432110 1.711734 2.085506 1.515769 2.189062 1.750520 2.059076 3.356568 1.536663 1.290685426402D+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 Cr O C O C C C C C C C C C C N N H H H H H H H N C C C C C H H H H H N C C C C C H H H H H O H 53 17 13 17 13 13 13 13 13 13 13 13 13 13 14 14 1 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 -0.00001 0.00127 0.00214 -0.00055 0.00212 -0.00267 0.00236 -0.00212 0.00314 0.00085 -0.00193 0.00178 0.00026 0.00788 -0.02536 -0.04188 0.00008 -0.00028 0.00001 -0.00012 -0.00019 0.00014 -0.00015 -0.03204 0.00392 -0.00216 0.00250 -0.00196 0.00424 -0.00045 -0.00002 -0.00028 0.00013 -0.00054 -0.02722 0.00325 -0.00210 0.00225 -0.00153 0.00428 -0.00042 0.00002 -0.00026 0.00010 -0.00038 0.02675 0.00502 0.00071 -0.25735 0.80337 0.11102 0.79622 -0.99894 0.88384 -0.79334 1.17732 0.31804 -0.72220 0.66656 0.09778 2.95435 -2.73083 -4.51007 0.12296 -0.41440 0.01111 -0.17773 -0.28486 0.20500 -0.21892 -3.45035 1.46733 -0.81124 0.93602 -0.73610 1.59001 -0.67212 -0.02830 -0.42385 0.18698 -0.81085 -2.93131 1.21940 -0.78701 0.84266 -0.57329 1.60492 -0.63280 0.03025 -0.38065 0.15528 -0.56686 -5.40424 7.48298 0.00025 -0.09183 0.28666 0.03962 0.28411 -0.35645 0.31537 -0.28308 0.42010 0.11349 -0.25770 0.23785 0.03489 1.05418 -0.97443 -1.60930 0.04387 -0.14787 0.00397 -0.06342 -0.10164 0.07315 -0.07811 -1.23117 0.52358 -0.28947 0.33399 -0.26266 0.56735 -0.23983 -0.01010 -0.15124 0.06672 -0.28933 -1.04597 0.43511 -0.28083 0.30068 -0.20457 0.57268 -0.22580 0.01080 -0.13583 0.05541 -0.20227 -1.92837 2.67011 0.00024 -0.08584 0.26797 0.03703 0.26559 -0.33321 0.29482 -0.26463 0.39271 0.10609 -0.24090 0.22234 0.03262 0.98546 -0.91091 -1.50440 0.04101 -0.13823 0.00371 -0.05929 -0.09502 0.06838 -0.07302 -1.15091 0.48945 -0.27060 0.31222 -0.24554 0.53037 -0.22420 -0.00944 -0.14138 0.06237 -0.27047 -0.97778 0.40675 -0.26252 0.28108 -0.19123 0.53534 -0.21108 0.01009 -0.12697 0.05180 -0.18908 -1.80266 2.49605 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 -0.075306 -0.066929 -0.011909 0.015144 0.002901 0.008465 -0.000689 0.010793 0.023147 0.006262 0.004250 -0.006544 -0.002073 -0.020691 -0.008346 0.034949 0.002729 0.004535 0.005890 0.003021 -0.000728 -0.002781 -0.011063 0.041902 0.015653 0.010642 -0.000291 0.012594 0.017194 0.006534 0.004376 0.004979 0.005211 0.011834 -0.026835 -0.007624 -0.007122 0.002733 -0.006063 -0.002135 -0.010061 -0.002900 -0.002053 -0.001832 -0.004110 0.455760 -0.028471 0.067037 -0.002912 0.029929 -0.054892 -0.000384 0.002562 -0.010342 -0.002720 -0.022026 -0.003620 0.002647 -0.001788 0.011223 0.023725 0.044439 0.003001 0.000688 -0.002415 -0.002882 -0.000117 0.002561 0.005837 0.024927 -0.024556 -0.005208 -0.006822 0.003402 -0.008673 -0.005877 -0.004491 -0.002064 -0.002316 -0.003174 -0.013020 -0.018864 -0.012368 -0.004610 -0.002017 -0.003111 -0.004906 -0.008223 -0.002809 -0.002192 -0.000873 0.006262 -0.119527 0.008927 0.008270 0.069841 -0.018020 0.039748 -0.002517 -0.011027 0.011031 -0.008072 -0.001121 -0.002642 -0.006897 0.008332 -0.009149 -0.003035 -0.036093 -0.037949 -0.003416 -0.002120 -0.003009 -0.002904 -0.001834 -0.003056 -0.013863 -0.017346 -0.010445 -0.003821 -0.003111 -0.003921 -0.011317 -0.002043 -0.002311 -0.002662 -0.002037 0.001186 0.045699 0.019992 0.011731 -0.000715 0.009175 0.007041 0.018284 0.005709 0.004245 0.002704 -0.002152 -0.336233 0.019544 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 0.015903 -0.018906 0.020459 -0.062104 0.020710 0.006507 0.002471 -0.000040 -0.006110 -0.022964 -0.006272 -0.005137 -0.004824 -0.005374 -0.022463 0.013804 0.004940 0.002449 -0.001024 -0.004271 -0.003380 -0.001112 0.009027 0.009113 0.008166 0.004420 -0.000696 0.000181 -0.004292 0.014632 0.002661 0.000814 -0.000855 -0.010512 -0.016480 0.009981 -0.004433 0.010117 -0.006543 0.001266 -0.004174 -0.000175 0.000149 -0.001860 -0.016605 -0.003044 -0.003385 0.023855 0.023241 0.002417 -0.005990 0.001392 -0.001239 0.002596 -0.003509 -0.007142 -0.005691 -0.002710 0.001531 -0.001508 0.001941 -0.008767 -0.019981 -0.000211 -0.000812 -0.001617 -0.001489 -0.000621 -0.000195 0.000704 -0.000873 0.013319 0.002002 0.001226 -0.004017 -0.015170 0.015527 0.002181 -0.000199 -0.002986 -0.021201 0.008079 -0.002887 0.000083 0.001373 0.004624 0.012736 -0.010186 -0.000493 0.001385 0.002806 0.012877 -0.052281 0.004607 0.089215 -0.011225 0.004420 0.006266 -0.005286 0.001377 -0.003906 0.000879 -0.000202 0.004492 0.002489 -0.000260 0.002938 0.004473 0.016993 0.002031 -0.000149 -0.000467 0.000184 0.001047 0.001085 0.001272 0.003602 0.016046 -0.007635 0.005510 -0.011377 0.005414 -0.008846 0.011151 0.000938 -0.000527 0.000442 0.007759 -0.008514 0.002669 0.000327 -0.002569 -0.004711 -0.018466 0.012284 0.000750 -0.001590 -0.003511 -0.017009 0.034352 -0.045180 0.9279 0.1132 -0.3551 0.3504 -0.5896 0.7277 0.127 0.7997 0.5868 -0.0825 -0.0525 0.135 2.493 1.587 -4.08 0.89 0.566 -1.456 0.832 0.529 -1.361 1 Cr 53 0.9631 0.232 -0.1368 -0.1997 0.9559 0.2155 0.1807 -0.1802 0.9669 -0.0748 -0.0015 0.0763 5.411 0.108 -5.519 1.931 0.039 -1.969 1.805 0.036 -1.841 2 O 17 0.8982 -0.3406 -0.2779 0.2263 -0.1837 0.9566 0.3769 0.9221 0.0879 -0.0204 -0.0183 0.0387 -2.74 -2.455 5.195 -0.978 -0.876 1.854 -0.914 -0.819 1.733 3 C 13 0.5034 0.8639 -0.0183 0.4077 -0.2188 0.8865 0.7618 -0.4537 -0.4623 -0.0912 0.0354 0.0558 6.6 -2.565 -4.035 2.355 -0.915 -1.44 2.202 -0.856 -1.346 4 O 17 -0.6443 0.7202 0.2572 0.2516 -0.1181 0.9606 0.7222 0.6837 -0.1051 -0.0208 -0.0015 0.0223 -2.791 -0.202 2.993 -0.996 -0.072 1.068 -0.931 -0.067 0.998 5 C 13 0.1101 -0.1485 0.9828 -0.5291 0.8283 0.1844 0.8414 0.5403 -0.0126 -0.0114 -0.0013 0.0127 -1.526 -0.173 1.699 -0.545 -0.062 0.606 -0.509 -0.058 0.567 6 C 13 -0.2555 0.9477 0.1912 0.952 0.2811 -0.1213 0.1687 -0.1511 0.974 -0.0118 -3.0E-4 0.0121 -1.583 -0.039 1.622 -0.565 -0.014 0.579 -0.528 -0.013 0.541 7 C 13 0.1741 -0.1392 0.9748 0.0382 0.9902 0.1346 0.984 -0.0138 -0.1777 -0.0088 -0.0026 0.0114 -1.184 -0.349 1.533 -0.423 -0.125 0.547 -0.395 -0.116 0.511 8 C 13 0.1397 0.9887 0.055 0.2441 -0.0882 0.9657 0.9596 -0.1215 -0.2536 -0.0229 -0.0029 0.0258 -3.073 -0.39 3.463 -1.097 -0.139 1.236 -1.025 -0.13 1.155 9 C 13 0.6289 0.7775 0.0044 0.1844 -0.1546 0.9706 0.7553 -0.6096 -0.2406 -0.0222 -0.0044 0.0266 -2.975 -0.596 3.57 -1.062 -0.213 1.274 -0.992 -0.199 1.191 10 C 13 0.1444 -0.1481 0.9784 0.664 0.7476 0.0152 0.7336 -0.6475 -0.2063 -0.0077 -0.0029 0.0105 -1.03 -0.386 1.415 -0.367 -0.138 0.505 -0.343 -0.129 0.472 11 C 13 0.8441 0.5325 -0.0633 -0.5201 0.8417 0.1452 0.1306 -0.0896 0.9874 -0.0099 0.0013 0.0086 -1.328 0.18 1.148 -0.474 0.064 0.41 -0.443 0.06 0.383 12 C 13 0.1262 -0.1095 0.9859 0.9424 0.3236 -0.0847 -0.3098 0.9398 0.144 -0.0097 -0.0036 0.0133 -1.297 -0.482 1.78 -0.463 -0.172 0.635 -0.433 -0.161 0.594 13 C 13 0.9826 0.1295 -0.1335 0.1505 -0.132 0.9798 -0.1092 0.9828 0.1492 -0.0217 -0.0033 0.025 -2.907 -0.448 3.355 -1.037 -0.16 1.197 -0.97 -0.149 1.119 14 C 13 0.1603 -0.1532 0.9751 0.9251 0.3679 -0.0943 -0.3443 0.9171 0.2007 -0.0402 -0.0164 0.0566 -1.551 -0.632 2.183 -0.553 -0.226 0.779 -0.517 -0.211 0.728 15 N 14 0.2641 -0.1196 0.9571 -0.2617 0.9462 0.1905 0.9283 0.3008 -0.2185 -0.0437 -4.0E-4 0.0441 -1.686 -0.016 1.702 -0.602 -0.006 0.607 -0.562 -0.005 0.568 16 N 14 0.1422 -0.1353 0.9805 -0.6156 0.7636 0.1947 0.7751 0.6313 -0.0253 -0.0034 -0.0033 0.0068 -1.828 -1.778 3.606 -0.652 -0.634 1.287 -0.61 -0.593 1.203 17 H 1 -0.2766 0.9413 0.1938 0.1721 -0.1499 0.9736 0.9455 0.3026 -0.1205 -0.0032 -0.0022 0.0054 -1.724 -1.169 2.893 -0.615 -0.417 1.032 -0.575 -0.39 0.965 18 H 1 0.1721 -0.0121 0.985 0.113 0.9936 -0.0075 0.9786 -0.1126 -0.1723 -0.0033 -0.003 0.0063 -1.757 -1.601 3.358 -0.627 -0.571 1.198 -0.586 -0.534 1.12 19 H 1 0.1359 -0.142 0.9805 0.5781 0.8151 0.0379 0.8045 -0.5617 -0.1928 -0.0033 -0.0031 0.0064 -1.741 -1.653 3.393 -0.621 -0.59 1.211 -0.581 -0.551 1.132 20 H 1 0.8409 0.5379 -0.0606 0.1485 -0.1216 0.9814 -0.5205 0.8342 0.1822 -0.0028 -0.0021 0.0049 -1.518 -1.1 2.618 -0.542 -0.393 0.934 -0.506 -0.367 0.873 21 H 1 0.1213 -0.1232 0.9849 0.9847 0.1401 -0.1037 -0.1252 0.9824 0.1383 -0.0032 -0.0029 0.0062 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N71 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_31a_24_OH/Cr_31a_24_OH.com auto generated 1 4 Version=ES64L-G09RevE.01 State=4-A HF=-1342.1071204 S2=3.781037 S2-1=0. 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