Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 138 C1[X(C21H18N4NiO4)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 430.94249999999977 1 2 AuxInfo=1/0/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;47,46/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;;2.1/rA:48NiO1C3O1C3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHO1OH/rB:;s2;s3;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;;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423217/Gau-77619.inp" -scrdir="/localscratch/423217/" chk=Ni_31a_24_OOH_LSgas.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/Ni_31a_24_OOH/Ni_31a_24_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 48 58 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 16 1 57.9353471 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 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 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 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= 17578 NPrTT= 95421 LenC2= 14842 LenP2D= 45929. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 557 RedAO= T EigKep= 3.06D-04 NBF= 557 NBsUse= 557 1.00D-06 EigRej= -1.00D+00 NBFU= 557 (5D, 7F) 17 18 19 20 21 22 23 30 31 32 33 34 41 42 43 44 45 48 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 3.1300000000e+00 1.0000000000e+00 2 4 46 47 6-31+g(d) 15 16 24 35 6-31+g(d) 1 28 18 D and up 1 2 2 469.9324331 85.4236411 21.2674984 -10.00000000 -69.40848050 -12.09510200 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 162.1686097 176.5333232 68.9562010 13.5792838 3.00000000 22.02536180 443.01810880 145.56964110 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 69.0181506 275.5955596 47.1315453 12.9874075 5.00000000 4.98828240 256.69458530 78.47544500 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 8 No pseudopotential on this center. 48 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 436 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 48 48 48 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 0 430.94249999999977 AuxInfo=1/0/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;47,46/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;;2.1/rA:48NiO1C3O1C3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHO1OH/rB:;s2;s3;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;;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.149614 0.000000 2.942559 1.243623 0.000000 2.176636 2.258143 1.307950 0.000000 2.904017 2.392142 1.511180 2.383894 0.000000 4.230178 2.937379 2.576020 3.689595 1.393579 0.000000 4.753969 4.325686 3.822103 4.767242 2.391462 1.398969 0.000000 4.244401 5.068309 4.259976 4.884937 2.755158 2.424838 1.395889 0.000000 2.922601 4.719381 3.667976 3.950741 2.347610 2.775422 2.406676 1.402406 0.000000 2.964371 5.896220 4.731838 4.650596 3.639240 4.250228 3.815112 2.574558 1.482448 0.000000 4.318523 7.193736 6.064695 6.038410 4.861560 5.226457 4.469989 3.082108 2.533829 1.396617 0.000000 4.920618 8.290445 7.105380 6.874079 6.042311 6.548152 5.857228 4.473707 3.793520 2.407327 1.395368 0.000000 4.447721 8.264515 7.032614 6.552990 6.218117 6.984772 6.544627 5.232560 4.234491 2.754648 2.405421 1.394010 0.000000 3.140776 7.126760 5.887104 5.281409 5.271125 6.232371 6.055079 4.890601 3.649570 2.330048 2.741857 2.398152 1.394933 0.000000 2.139947 5.874381 4.640824 4.191171 3.935899 4.897097 4.797663 3.734295 2.403019 1.362567 2.407607 2.788812 2.402419 1.342923 0.000000 2.020835 3.530687 2.392299 2.616620 1.340067 2.381121 2.741173 2.375905 1.342369 2.367240 3.675601 4.768105 4.880392 3.945449 2.605942 0.000000 5.051933 2.700825 2.824278 4.094873 2.155671 1.083385 2.173481 3.416208 3.858407 5.331134 6.301380 7.629721 8.059402 7.270439 5.929745 3.358274 0.000000 5.837415 5.036986 4.722286 5.760471 3.381383 2.156632 1.084584 2.149836 3.392193 4.713784 5.162334 6.556135 7.379388 7.009005 5.793423 3.825746 2.510854 0.000000 5.088102 6.140544 5.342105 5.928302 3.838241 3.406638 2.154856 1.083116 2.170440 2.853499 2.837999 4.197542 5.197622 5.145317 4.175433 3.360974 4.315573 2.477194 0.000000 5.109156 7.477372 6.439142 6.611707 5.088365 5.161639 4.162332 2.793950 2.776646 2.158577 1.083296 2.156182 3.392270 3.824913 3.384838 4.081576 6.191834 4.657788 2.196026 0.000000 6.004040 9.285247 8.119507 7.936710 6.990005 7.375107 6.546713 5.152140 4.682253 3.393944 2.154351 1.084720 2.160116 3.390882 3.873525 5.755002 8.446046 7.127329 4.675373 2.486884 0.000000 5.290014 9.235853 7.997014 7.422970 7.256300 8.059519 7.626694 6.307426 5.316092 3.837585 3.400892 2.168370 1.083692 2.149752 3.369587 5.916297 9.131415 8.451215 6.227283 4.308166 2.516832 0.000000 3.206106 7.346499 6.122051 5.311280 5.759153 6.863813 6.859885 5.790363 4.469978 3.294057 3.825391 3.391282 2.162277 1.084124 2.067317 4.497726 7.853922 7.860701 6.142719 4.908147 4.304763 2.490168 0.000000 2.085348 5.451427 4.426215 3.246759 4.848273 6.221535 6.832881 6.295487 4.934960 4.610376 5.786471 5.962886 5.036893 3.657831 3.378974 4.103985 6.939539 7.914996 7.074583 6.739698 7.011455 5.541715 3.057368 0.000000 2.998063 6.534462 5.516018 4.426758 5.803080 7.122393 7.602697 6.933089 5.570912 5.004274 6.010158 5.957233 4.881402 3.621053 3.706084 4.944030 7.889932 8.668246 7.601097 7.019158 6.940483 5.203427 2.830917 1.350764 0.000000 4.328219 7.596091 6.668108 5.503831 7.105527 8.445217 8.977989 8.324415 6.959590 6.347496 7.280812 7.079869 5.885383 4.740635 5.023750 6.307286 9.165380 10.044703 8.984403 8.315091 8.002191 6.002975 3.797092 2.404939 1.391519 0.000000 4.876334 7.694839 6.877157 5.617470 7.546764 8.929924 9.608905 9.070716 7.701028 7.214152 8.230177 8.088612 6.893608 5.696513 5.886739 6.891268 9.559947 10.687638 9.811657 9.256926 9.034976 7.017966 4.737670 2.793970 2.400628 1.396454 0.000000 4.342170 6.753217 5.994239 4.694099 6.804626 8.196533 8.985287 8.571571 7.232353 6.932276 8.060033 8.091265 7.005536 5.714861 5.672190 6.286112 8.756300 10.060246 9.392227 9.037749 9.091204 7.278980 4.873050 2.403904 2.739771 2.402849 1.395872 0.000000 3.017259 5.573089 4.712901 3.412014 5.444713 6.836980 7.610897 7.216902 5.895447 5.701803 6.900544 7.088362 6.141263 4.786257 4.517211 4.917595 7.429344 8.685556 8.061409 7.831174 8.128478 6.585960 4.121409 1.349726 2.319797 2.741903 2.402276 1.392795 0.000000 2.993225 6.715151 5.645969 4.729644 5.682144 6.907354 7.226040 6.450718 5.130812 4.445850 5.343643 5.252511 4.230699 3.068590 3.219495 4.710503 7.743184 8.259890 7.023219 6.341146 6.205163 4.580258 2.429393 2.073490 1.084852 2.162270 3.395489 3.823887 3.283657 0.000000 5.136629 8.487430 7.553746 6.447167 7.899137 9.197111 9.643994 8.918845 7.577076 6.852944 7.658037 7.322349 6.090106 5.104674 5.556093 7.044366 9.946763 10.691238 9.502506 8.696788 8.166917 6.069205 4.154449 3.372836 2.145618 1.084111 2.169530 3.399051 3.825202 2.489020 0.000000 5.961017 8.653395 7.891051 6.627967 8.611386 9.994684 10.689637 10.151259 8.779960 8.258698 9.232588 9.012533 7.766890 6.637703 6.919745 7.975051 10.601842 11.767272 10.882340 10.272847 9.921638 7.787845 5.633381 3.879021 3.391414 2.161114 1.085052 2.160946 3.393133 4.306565 2.515190 0.000000 5.157601 7.091429 6.458760 5.168994 7.407294 8.783049 9.655965 9.330041 8.023021 7.805299 8.951833 9.011240 7.940413 6.661119 6.583188 7.010073 9.260253 10.717225 10.186630 9.908447 10.008248 8.204016 5.833653 3.371428 3.823048 3.399101 2.168951 1.084101 2.145901 4.906553 4.319219 2.515084 0.000000 3.032513 4.939378 4.156861 2.866716 5.016099 6.378652 7.247486 6.989328 5.746359 5.755777 7.007324 7.344265 6.533199 5.186894 4.721354 4.666541 6.889324 8.298396 7.890856 7.859672 8.394304 7.074834 4.680571 2.074261 3.284529 3.825004 3.394792 2.161066 1.083669 4.142461 4.907763 4.305569 2.486226 0.000000 2.105779 4.447556 3.510083 3.094203 3.495587 4.591807 5.107137 4.728970 3.666314 3.823495 5.040586 5.647760 5.241391 4.073495 3.220799 2.947775 5.296535 6.091826 5.517274 5.735082 6.667927 6.033651 4.122888 2.935709 3.161031 4.378606 5.204928 5.050648 4.016823 2.785172 4.915690 6.203213 5.962389 4.333593 0.000000 3.072442 5.346838 4.450562 4.283341 4.051904 4.866195 5.066345 4.542097 3.668530 3.692241 4.659474 5.242896 5.008614 4.107267 3.367271 3.404355 5.632382 5.947379 5.135031 5.260859 6.160921 5.793892 4.349284 4.007850 3.922360 5.102662 6.139844 6.184166 5.214803 3.202473 5.409465 7.093280 7.155379 5.603909 1.347958 0.000000 4.388016 6.071680 5.376929 5.313778 5.072009 5.710008 5.908057 5.526704 4.870214 4.960646 5.781327 6.316621 6.120448 5.336801 4.716895 4.641115 6.334827 6.657686 6.042299 6.280085 7.137765 6.818311 5.521361 5.072794 4.792322 5.763734 6.832234 7.025783 6.212219 4.056628 5.894660 7.683256 7.984609 6.665896 2.401796 1.392942 0.000000 4.894509 5.988529 5.494861 5.381650 5.545094 6.240419 6.693363 6.524261 5.850748 6.078514 7.031573 7.577513 7.264514 6.335753 5.694988 5.350948 6.691021 7.439178 7.160902 7.558784 8.445101 7.928451 6.351636 5.260813 4.994346 5.762782 6.672635 6.865737 6.200971 4.483555 5.905003 7.435635 7.739344 6.656556 2.791088 2.402010 1.396118 0.000000 4.318011 5.158814 4.723759 4.443825 5.126323 6.011574 6.717117 6.652032 5.839453 6.152605 7.291154 7.865995 7.424802 6.303539 5.595799 5.050659 6.391545 7.552123 7.442345 7.901204 8.828833 8.104325 6.183177 4.453288 4.384138 5.094782 5.778775 5.814424 5.182844 4.168756 5.426179 6.548475 6.598995 5.576920 2.403136 2.742159 2.403674 1.396522 0.000000 2.975647 4.327758 3.669784 3.189058 4.121045 5.209033 5.964083 5.821643 4.847493 5.140724 6.385048 6.978061 6.490343 5.264816 4.481677 3.929509 5.698323 6.905886 6.680137 7.062741 8.000805 7.215821 5.135380 3.217481 3.426915 4.357587 4.983684 4.817157 3.982185 3.334785 4.908866 5.888975 5.627584 4.304655 1.349871 2.320120 2.740879 2.401010 1.392109 0.000000 3.114453 5.764941 4.763341 4.650556 4.055592 4.766580 4.689597 3.913746 3.046733 2.836297 3.647014 4.232691 4.146522 3.432194 2.719117 3.166256 5.663255 5.554445 4.354080 4.241377 5.118206 4.985503 3.898656 4.292659 4.217882 5.474355 6.572877 6.612978 5.575579 3.381737 5.757385 7.552278 7.608111 5.935678 2.074429 1.084235 2.161098 3.394876 3.825843 3.285512 0.000000 5.217464 6.933069 6.243249 6.271098 5.749957 6.215837 6.199333 5.739702 5.248322 5.250248 5.839788 6.320723 6.259636 5.695960 5.178739 5.269467 6.861512 6.839055 6.079678 6.234133 7.017007 6.914521 5.983727 5.976370 5.598113 6.543978 7.700630 7.978396 7.175724 4.742846 6.554285 8.525068 8.966392 7.652495 3.369900 2.146750 1.084143 2.169055 3.399713 3.824227 2.486837 0.000000 5.979353 6.805748 6.430095 6.380152 6.492574 7.077056 7.501705 7.390438 6.820170 7.059168 7.936532 8.458335 8.174043 7.314606 6.724154 6.370939 7.447624 8.162366 7.973501 8.411873 9.271636 8.795011 7.323123 6.268681 5.913396 6.548427 7.451048 7.730644 7.165275 5.395582 6.576204 8.126643 8.577878 7.645059 3.876246 3.392830 2.160783 1.085158 2.161266 3.391983 4.305433 2.514437 0.000000 5.111324 5.443362 5.206874 4.905677 5.834906 6.706218 7.534734 7.586933 6.796436 7.167109 8.340881 8.913097 8.422571 7.257554 6.565727 5.907020 6.954042 8.342301 8.418901 8.953958 9.887548 9.072357 7.052218 5.011673 4.961531 5.457416 5.953043 5.975978 5.515165 4.915382 5.783092 6.608396 6.640146 5.882512 3.371572 3.825528 3.399799 2.169644 1.084169 2.146357 4.908685 4.319616 2.515351 0.000000 2.932145 3.950321 3.366233 2.642348 4.172963 5.371188 6.295105 6.240070 5.210409 5.551244 6.873588 7.462166 6.893533 5.573682 4.789349 4.104597 5.777311 7.266913 7.175804 7.586525 8.521558 7.601421 5.331730 2.858523 3.352126 4.163069 4.492347 4.100440 3.283309 3.596306 4.886530 5.390965 4.789754 3.489280 2.071352 3.282208 3.824773 3.397341 2.165270 1.084726 4.141019 4.907478 4.309315 2.493823 0.000000 2.193640 4.790899 3.691884 2.889762 3.735186 4.927306 5.414547 4.919558 3.724840 3.669797 4.795643 5.277486 4.799285 3.672602 2.987648 3.018394 5.682835 6.439495 5.688384 5.541628 6.278588 5.536527 3.687695 2.978392 4.135627 5.208134 5.351753 4.475965 3.198702 4.448157 6.141703 6.365810 4.997677 2.742697 4.293567 5.220410 6.566714 7.073358 6.385846 4.999842 5.063425 7.346879 8.156238 7.054415 4.639058 0.000000 2.944413 4.177216 3.311272 2.566186 3.735809 4.871315 5.612339 5.435067 4.425344 4.723781 5.896935 6.514159 6.116878 4.986660 4.195428 3.487507 5.410204 6.581685 6.309535 6.524647 7.503170 6.866292 4.971204 3.634623 4.941454 5.900604 5.789668 4.671476 3.442954 5.404562 6.918273 6.753761 4.950253 2.605654 4.882003 5.956194 7.228358 7.554066 6.699624 5.327572 5.952027 8.087413 8.613387 7.222706 4.761374 1.331756 0.000000 2.573279 3.242757 2.394849 1.582636 3.104403 4.319072 5.241841 5.222008 4.240368 4.746047 6.038815 6.768911 6.401259 5.185093 4.239446 3.085940 4.778774 6.225312 6.192285 6.642070 7.800497 7.211359 5.178580 3.412578 4.744805 5.747282 5.674267 4.563884 3.275625 5.188598 6.767568 6.662382 4.885136 2.431316 4.244747 5.391823 6.581069 6.790933 5.877429 4.541702 5.534511 7.489649 7.826120 6.351011 3.934430 1.860735 1.029583 0.000000 C21H18N4NiO4(1+,2) 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 0 430.94249999999977 AuxInfo=1/0/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;47,46/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;;2.1/rA:48NiO1C3O1C3C3C3C3C3C3C3C3C3C3NNHHHHHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHO1OH/rB:;s2;s3;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;;s46;s47;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1863689 0.1465657 0.1317471 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= 575 575 576 578 578 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1500.12345547164 -1500.12607498626 -0.002619514623 -1500.13469888785 -0.008623901584 -1500.13552881028 -0.000829922432 -1500.13628503364 -0.000756223357 -1500.13633052829 -0.000045494655 -1500.13634722484 -0.000016696546 -1500.13634949591 -0.000002271076 -1500.13635014428 -0.000000648362 -1500.13635060937 -0.000000465091 -1500.13635093708 -0.000000327715 -1500.13635108399 -0.000000146910 -1500.13635111358 -0.000000029589 -1500.13635112018 -0.000000006604 -1500.13635112228 -0.000000002095 -1500.13635112269 -0.000000000413 -1500.13635112280 -0.000000000103 -1500.13635112287 -0.000000000079 -1500.13635112287 0.000000000007 -1500.13635112 19 1.7579 1.427538589333e+03 -1.014319790521e+04 3.885164055084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1081811 IEndB= 1081811 NGot= 13421772800 MDV= 13421045086 LenX= 13421045086 LenY= 13420695214 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. 1.7579 alpha 106 107 108 109 110 111 112 113 114 115 116 O O O O O O V V V V V -0.374356 -0.363546 -0.357457 -0.350880 -0.337977 -0.320991 -0.250862 -0.206115 -0.183741 -0.172915 -0.171730 1.218181 2.225057 2.255895 3.714363 4.233273 3.179396 2.710960 1.624707 1.567045 1.608853 1.628110 beta 106 107 108 109 110 111 112 113 114 115 116 O O O O O V V V V V V -0.371874 -0.363488 -0.356720 -0.352518 -0.327057 -0.206614 -0.197943 -0.184544 -0.181882 -0.171742 -0.170684 5.923772 2.611287 3.400856 3.161534 2.517456 2.479962 6.915585 5.400796 3.913915 1.785204 1.665928 1.427538589333D+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 Ni 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 O H 61 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 17 1 0.00000 0.00357 -0.00185 0.04634 -0.00185 0.00224 -0.00019 0.00253 -0.00177 -0.00054 0.00181 -0.00063 0.00276 -0.00166 0.08722 0.10589 0.00047 0.00006 0.00050 0.00042 0.00006 0.00025 0.00096 0.07584 -0.00165 0.00214 -0.00086 0.00294 0.00059 0.00081 0.00020 0.00010 0.00027 0.00091 0.10815 -0.00105 0.00330 -0.00115 0.00334 -0.00116 0.00098 0.00036 0.00012 0.00032 0.00106 -0.07158 -0.08602 0.00588 -0.00075 -2.16262 -2.07471 -28.09096 -2.07609 2.51701 -0.21204 2.84357 -1.98539 -0.60690 2.03270 -0.71348 3.09738 -1.86993 28.18093 34.21394 2.12148 0.28296 2.24023 1.86691 0.29014 1.09936 4.29618 24.50531 -1.85125 2.40858 -0.96165 3.30586 0.66491 3.63521 0.90676 0.44452 1.19259 4.04832 34.94469 -1.17675 3.71011 -1.28894 3.75055 -1.30892 4.37436 1.60198 0.54836 1.42754 4.72648 43.39321 52.14751 26.28142 -0.00027 -0.77168 -0.74031 -10.02355 -0.74080 0.89813 -0.07566 1.01466 -0.70844 -0.21656 0.72532 -0.25459 1.10522 -0.66724 10.05565 12.20838 0.75700 0.10097 0.79937 0.66616 0.10353 0.39228 1.53298 8.74411 -0.66057 0.85944 -0.34314 1.17961 0.23726 1.29713 0.32355 0.15861 0.42554 1.44454 12.46913 -0.41989 1.32386 -0.45993 1.33829 -0.46706 1.56088 0.57163 0.19567 0.50938 1.68652 15.48377 18.60753 9.37786 -0.00025 -0.72137 -0.69205 -9.37014 -0.69251 0.83958 -0.07073 0.94851 -0.66226 -0.20244 0.67804 -0.23799 1.03318 -0.62374 9.40015 11.41254 0.70765 0.09439 0.74726 0.62273 0.09678 0.36671 1.43305 8.17409 -0.61751 0.80342 -0.32077 1.10272 0.22179 1.21258 0.30246 0.14827 0.39780 1.35038 11.65629 -0.39252 1.23756 -0.42995 1.25105 -0.43661 1.45913 0.53436 0.18291 0.47618 1.57658 14.47442 17.39454 8.76654 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 0.074200 0.013762 0.004664 -0.167466 0.008967 0.006633 0.006958 0.008609 0.018053 0.017593 0.000903 0.002021 -0.003413 -0.004329 -0.020877 0.182651 0.001473 0.001809 0.003360 0.001990 -0.000019 -0.001268 -0.004185 0.144221 0.013657 0.006333 0.006313 0.006062 0.013053 0.003451 0.002202 0.001511 0.000965 -0.003166 -0.088158 -0.010871 -0.003896 -0.004463 -0.003229 -0.007605 -0.004809 -0.001628 -0.000960 -0.000752 -0.000165 -2.793365 -1.746693 0.008973 -0.032260 -0.018490 0.010333 0.215016 0.011322 -0.002304 0.000601 -0.004687 0.000363 0.002632 0.002133 0.005129 0.005965 0.021188 0.087545 -0.092912 0.000745 -0.000493 -0.001176 0.000128 0.001209 0.003137 0.013131 -0.059476 -0.009467 -0.001831 -0.004621 -0.002142 -0.011316 -0.001966 -0.000863 -0.000715 -0.001038 -0.003688 -0.053361 -0.011640 -0.003985 -0.001924 -0.000589 0.004305 -0.006648 -0.001858 -0.000507 0.000701 0.006398 1.275207 0.810998 -0.038727 -0.041939 0.004728 -0.014996 -0.047551 -0.020289 -0.004329 -0.007559 -0.003922 -0.018416 -0.020224 -0.003036 -0.007149 -0.002552 -0.016859 -0.066668 -0.089739 -0.002219 -0.001316 -0.002184 -0.002118 -0.001190 -0.001869 -0.008946 -0.084744 -0.004190 -0.004502 -0.001693 -0.003920 -0.001736 -0.001485 -0.001339 -0.000796 0.000074 0.006854 0.141519 0.022511 0.007881 0.006386 0.003817 0.003300 0.011457 0.003486 0.001467 0.000050 -0.006233 1.518158 0.935695 0.029754 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 0.004482 0.024939 0.009842 0.005936 0.014835 0.005818 0.001913 0.000823 -0.008851 -0.007659 -0.006080 -0.002326 -0.003788 0.002188 -0.111348 0.071955 0.002221 0.000593 -0.001169 -0.002243 -0.000953 -0.000054 0.005334 0.034104 0.009918 0.002875 0.001689 0.000418 -0.002045 0.008922 0.001718 0.000380 -0.000141 0.001940 -0.001013 -0.007059 0.001983 -0.005049 0.000262 -0.016796 -0.002492 -0.000105 -0.000383 -0.001830 -0.012042 -0.210869 -0.138374 0.004204 -0.059817 -0.041642 -0.001919 -0.003529 0.001182 0.002049 -0.001046 -0.000776 -0.007011 -0.003348 -0.000632 -0.000966 -0.000367 -0.000497 -0.022653 -0.023144 0.000863 0.000136 -0.000281 -0.000186 -0.000060 0.000014 0.000007 -0.011967 0.007608 0.001101 -0.001445 -0.003543 -0.016977 0.009427 0.001294 -0.000523 -0.002727 -0.018029 0.041144 -0.010231 0.001164 -0.000336 0.003739 0.006643 -0.008119 -0.001123 0.000269 0.001489 0.005827 0.079504 0.043768 -0.003627 0.005728 -0.018483 0.009774 0.206959 0.004700 0.000685 0.001792 -0.000624 0.008361 0.004285 0.000841 0.001525 0.000951 0.004782 0.036205 -0.011985 0.000942 0.000182 0.000182 0.000173 0.000131 0.000142 0.000332 -0.009821 0.008280 -0.000953 0.003538 -0.001651 0.008610 0.007259 0.000681 0.000129 0.000358 0.005166 -0.103282 0.000858 -0.003081 -0.003430 -0.006378 -0.014039 0.004878 0.000013 -0.001010 -0.002274 -0.007214 -0.199873 0.031762 0.067643 0.3844 -0.1898 0.9034 0.0608 0.9817 0.1804 0.9212 0.0144 -0.3889 -0.0686 -0.0309 0.0995 3.276 1.477 -4.754 1.169 0.527 -1.696 1.093 0.493 -1.586 1 Ni 61 0.698 -0.5118 0.5009 0.1374 0.7822 0.6077 0.7028 0.3554 -0.6162 -0.0344 -0.0285 0.0629 2.49 2.06 -4.55 0.888 0.735 -1.624 0.831 0.687 -1.518 2 O 17 0.2224 -0.3694 0.9023 0.8174 -0.4338 -0.3791 0.5315 0.8218 0.2054 -0.0195 3.0E-4 0.0191 -2.613 0.044 2.569 -0.932 0.016 0.917 -0.872 0.015 0.857 3 C 13 0.8539 -0.256 0.4532 -0.5205 -0.4082 0.75 0.0071 0.8763 0.4818 -0.1711 -0.1577 0.3288 12.382 11.413 -23.795 4.418 4.072 -8.491 4.13 3.807 -7.937 4 O 17 0.0415 -0.1623 0.9859 0.7409 -0.657 -0.1393 0.6703 0.7362 0.093 -0.021 -0.0044 0.0254 -2.82 -0.592 3.412 -1.006 -0.211 1.217 -0.941 -0.197 1.138 5 C 13 -0.4561 0.7937 0.4025 0.0561 -0.4257 0.9031 0.8882 0.4345 0.1496 -0.0053 -0.0045 0.0098 -0.711 -0.607 1.318 -0.254 -0.217 0.47 -0.237 -0.203 0.44 6 C 13 0.0958 -0.2217 0.9704 -0.2422 0.9404 0.2387 0.9655 0.2579 -0.0364 -0.0081 6.0E-4 0.0075 -1.083 0.076 1.008 -0.386 0.027 0.36 -0.361 0.025 0.336 7 C 13 -0.0263 0.8815 0.4715 0.087 -0.4679 0.8795 0.9959 0.0641 -0.0644 -0.005 -0.0037 0.0087 -0.677 -0.492 1.169 -0.242 -0.176 0.417 -0.226 -0.164 0.39 8 C 13 0.0955 -0.3161 0.9439 0.46 0.855 0.2398 0.8828 -0.4112 -0.2271 -0.0219 -0.0021 0.024 -2.942 -0.276 3.218 -1.05 -0.098 1.148 -0.981 -0.092 1.073 9 C 13 0.0535 -0.1607 0.9856 0.4109 0.9031 0.1249 0.9101 -0.3983 -0.1143 -0.0211 -3.0E-4 0.0214 -2.832 -0.035 2.867 -1.011 -0.012 1.023 -0.945 -0.012 0.956 10 C 13 0.7366 0.6733 -0.0644 0.1129 -0.0284 0.9932 -0.6669 0.7388 0.0969 -0.0046 -0.0031 0.0077 -0.617 -0.42 1.037 -0.22 -0.15 0.37 -0.206 -0.14 0.346 11 C 13 0.0754 -0.1068 0.9914 0.8794 0.4758 -0.0156 -0.47 0.8731 0.1298 -0.0074 8.0E-4 0.0066 -0.991 0.105 0.887 -0.354 0.037 0.316 -0.331 0.035 0.296 12 C 13 0.9431 0.3321 0.0139 0.0208 -0.1006 0.9947 -0.3317 0.9379 0.1017 -0.0048 -0.0027 0.0074 -0.638 -0.356 0.994 -0.228 -0.127 0.355 -0.213 -0.119 0.332 13 C 13 0.0583 -0.1257 0.9904 0.9951 -0.0723 -0.0677 0.0801 0.9894 0.1209 -0.0175 -0.0045 0.0219 -2.348 -0.598 2.945 -0.838 -0.213 1.051 -0.783 -0.199 0.982 14 C 13 0.8479 0.5301 6.0E-4 0.0956 -0.154 0.9834 -0.5214 0.8338 0.1813 -0.0905 -0.0745 0.165 -3.491 -2.875 6.366 -1.246 -1.026 2.271 -1.164 -0.959 2.123 15 N 14 -0.206 0.9362 0.2849 0.149 -0.2577 0.9547 0.9671 0.2391 -0.0864 -0.1124 -0.0901 0.2025 -4.335 -3.476 7.81 -1.547 -1.24 2.787 -1.446 -1.159 2.605 16 N 14 -0.0866 -0.2219 0.9712 -0.6668 0.7373 0.109 0.7402 0.6381 0.2118 -0.0025 -0.0011 0.0036 -1.34 -0.6 1.939 -0.478 -0.214 0.692 -0.447 -0.2 0.647 17 H 1 -0.0038 -0.2038 0.979 -0.244 0.9496 0.1968 0.9698 0.2382 0.0533 -0.0014 -6.0E-4 0.002 -0.723 -0.324 1.047 -0.258 -0.116 0.374 -0.241 -0.108 0.349 18 H 1 0.0177 -0.1526 0.9881 0.2419 0.9596 0.1439 0.9701 -0.2365 -0.0539 -0.0022 -0.0014 0.0037 -1.183 -0.77 1.953 -0.422 -0.275 0.697 -0.395 -0.257 0.651 19 H 1 0.0074 -0.0688 0.9976 0.5567 0.829 0.053 0.8307 -0.555 -0.0445 -0.0021 -0.0014 0.0035 -1.137 -0.73 1.867 -0.406 -0.26 0.666 -0.379 -0.243 0.623 20 H 1 0.0103 -0.0502 0.9987 0.8783 0.4779 0.015 -0.478 0.877 0.049 -0.0012 -5.0E-4 0.0017 -0.639 -0.287 0.926 -0.228 -0.103 0.33 -0.213 -0.096 0.309 21 H 1 -0.0257 -0.0287 0.9993 0.9996 0.0113 0.0261 -0.012 0.9995 0.0284 -0.0019 -0.0013 0.0031 -1.0 -0.677 1.676 -0.357 -0.242 0.598 -0.333 -0.226 0.559 22 H 1 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