Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 46 46 73 74 984 (5D, 7F) def2TZVPP 132 C1[X(C17H26BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 243.0062999999999 0 2 AuxInfo=1/0/N:22,26,30,35,39,43,17,13,15,11,12,5,6,10,3,21,34,1,4,7/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(16,17)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:46nBHC3NC3C3NHHC3C3C3C3HC3HC3HHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;s4;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s7;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:.228,-.8245,.8589;-.158,-1.5541,1.7452;-.7744,.1591,.2259;-.5687,1.4719,-.1748;-1.7015,1.9303,-.8248;-2.6333,.957,-.782;-2.0856,-.1268,-.127;-1.7776,2.9185,-1.2602;-3.6394,.968,-1.1809;1.6788,-1.0544,.3234;2.0146,-.8967,-1.0388;2.7039,-1.536,1.1673;3.2923,-1.1688,-1.5233;1.2419,-.564,-1.7394;3.9852,-1.8042,.6935;2.4819,-1.6975,2.2265;4.2899,-1.6178,-.6566;3.5113,-1.0374,-2.5864;4.7547,-2.1666,1.3804;5.2932,-1.8325,-1.032;.5247,2.4135,.227;1.6053,2.4569,-.8579;2.3439,3.2357,-.6161;2.1318,1.4987,-.9357;1.1628,2.697,-1.8371;1.1248,2.0228,1.5814;1.6772,1.0788,1.5392;1.8265,2.8117,1.8884;.342,1.9346,2.349;-.0741,3.8229,.3875;-.3854,4.2654,-.5693;-.9334,3.8197,1.0744;.6958,4.4851,.8065;-2.7795,-1.4316,.0478;-3.0359,-1.6701,1.5413;-3.5655,-2.624,1.6822;-2.0979,-1.7085,2.1066;-3.6605,-.8631,1.9535;-4.1334,-1.3939,-.6714;-4.0226,-1.2232,-1.7525;-4.6215,-2.3689,-.538;-4.8077,-.6322,-.2525;-1.9428,-2.5569,-.5769;-1.7628,-2.352,-1.6429;-.9704,-2.6681,-.0808;-2.4878,-3.5082,-.4914; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=76_nbo.log chk=76_nbo.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP pop=nboread 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 coments 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 11 1 12 14 12 12 14 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 11.0093053 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 2 0 0 2 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) 0.10000e-02 0.10000e-05 F 1110 A 984 A 1462 1110 1597.1863861204 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Grimme-D2 -0.0443722165 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 0 243.0062999999999 AuxInfo=1/0/N:22,26,30,35,39,43,17,13,15,11,12,5,6,10,3,21,34,1,4,7/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(16,17)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:46nBHC3NC3C3NHHC3C3C3C3HC3HC3HHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;s4;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s7;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:.228,-.8245,.8589;-.158,-1.5541,1.7453;-.7744,.1591,.2259;-.5687,1.4719,-.1748;-1.7015,1.9303,-.8248;-2.6333,.957,-.7819;-2.0856,-.1268,-.127;-1.7776,2.9185,-1.2602;-3.6394,.968,-1.1809;1.6788,-1.0544,.3234;2.0146,-.8967,-1.0388;2.7039,-1.536,1.1673;3.2923,-1.1688,-1.5233;1.2419,-.564,-1.7394;3.9852,-1.8042,.6935;2.4819,-1.6975,2.2265;4.2899,-1.6178,-.6566;3.5113,-1.0374,-2.5864;4.7547,-2.1666,1.3804;5.2932,-1.8325,-1.032;.5247,2.4135,.227;1.6052,2.4569,-.8579;2.3438,3.2357,-.6161;2.1318,1.4987,-.9357;1.1628,2.697,-1.8371;1.1248,2.0228,1.5814;1.6772,1.0788,1.5392;1.8265,2.8117,1.8884;.342,1.9346,2.349;-.0741,3.8229,.3875;-.3854,4.2654,-.5693;-.9334,3.8198,1.0744;.6958,4.4852,.8065;-2.7794,-1.4316,.0478;-3.0359,-1.6701,1.5413;-3.5655,-2.624,1.6822;-2.0979,-1.7085,2.1066;-3.6605,-.8631,1.9535;-4.1334,-1.3939,-.6714;-4.0227,-1.2232,-1.7525;-4.6215,-2.369,-.538;-4.8077,-.6322,-.2525;-1.9428,-2.5569,-.5769;-1.7628,-2.352,-1.6429;-.9704,-2.6681,-.0808;-2.4878,-3.5082,-.4913; 0.000000 1.211224 0.000000 1.540394 2.371411 0.000000 2.641299 3.607254 1.387946 0.000000 3.761193 4.596651 2.258495 1.384157 0.000000 3.748754 4.338226 2.260097 2.212779 1.348121 0.000000 2.609860 3.042783 1.387578 2.204284 2.205897 1.379695 0.000000 4.745779 5.626753 3.290775 2.175329 1.082514 2.192809 3.263820 0.000000 4.725471 5.200364 3.292623 3.270333 2.192748 1.082307 2.173347 2.697591 0.000000 1.563442 2.375893 2.738650 3.417846 4.653340 4.884878 3.903052 5.498934 5.885227 0.000000 2.607413 3.592142 3.239281 3.609766 4.674168 5.010573 4.270359 5.383828 5.955261 1.411895 0.000000 2.594476 2.919654 3.982187 4.643077 5.949035 6.204854 5.157506 6.768912 7.212525 1.412375 2.398066 0.000000 3.896574 4.768247 4.621799 4.868149 5.918688 6.338922 5.653071 6.517571 7.261650 2.454977 1.393269 2.778532 0.000000 2.801252 3.883677 2.907045 3.141857 3.965142 4.271769 3.723365 4.634110 5.146488 2.164864 1.094775 3.395710 2.148609 0.000000 3.886350 4.281853 5.169802 5.676670 6.970693 7.321621 6.351480 7.702603 8.326614 2.453299 2.776287 1.392182 2.407917 3.870749 0.000000 2.777186 2.687226 4.248876 5.011736 6.322377 6.500999 5.372920 7.183831 7.495690 2.163362 3.394378 1.094152 3.872559 4.307029 2.149642 0.000000 4.407419 5.055360 5.439066 5.777919 6.965253 7.387600 6.568911 7.599766 8.356723 2.845340 2.417220 2.418465 1.395652 3.401906 1.396636 3.404021 0.000000 4.763951 5.700310 5.263800 5.362685 6.251723 6.707453 6.180834 6.736448 7.558374 3.438818 2.157475 3.871784 1.093367 2.468070 3.401558 4.965770 2.160350 0.000000 4.750203 4.964114 6.108416 6.632946 7.958047 8.307574 7.295387 8.689161 9.319144 3.437359 3.869532 2.156165 3.400795 4.963960 1.093274 2.470091 2.160252 4.307736 0.000000 5.499831 6.124216 6.508825 6.783499 7.945333 8.406792 7.627273 8.521740 9.362494 3.937875 3.409532 3.410229 2.164588 4.303756 2.165481 4.305714 1.092536 2.494717 2.494254 0.000000 3.312354 4.302711 2.601957 1.497866 2.509123 3.621106 3.659472 2.786961 4.627202 3.656197 3.844461 4.607743 4.853444 3.639626 5.475542 4.972814 5.586505 5.361307 6.340410 6.507886 0.000000 3.951122 5.096440 3.480999 2.482513 3.348591 4.496757 4.564158 3.437781 5.461412 3.705433 3.383321 4.609909 4.053897 3.167760 5.121300 5.247926 4.883721 4.339390 6.025425 5.659514 1.531860 0.000000 4.810102 5.897235 4.460722 3.433453 4.255878 5.476502 5.582560 4.183483 6.423413 4.441853 4.166995 5.106731 4.595835 4.112630 5.459789 5.695194 5.229238 4.848101 6.243632 5.878624 2.167053 1.100261 0.000000 3.498872 4.663735 3.404406 2.805758 3.859130 4.798276 4.591554 4.171824 5.800701 2.882573 2.400535 3.736201 2.967765 2.385945 4.122946 4.509718 3.801057 3.325617 5.067407 4.593584 2.184362 1.096044 1.778791 0.000000 4.532472 5.714062 3.801350 2.694896 3.133249 4.307191 4.631468 3.004640 5.146007 4.359784 3.778613 5.414766 4.424665 3.263474 5.884806 6.129000 5.458011 4.474650 6.849018 6.182637 2.179057 1.101014 1.782101 1.785335 0.000000 3.071341 3.803517 2.986286 2.501149 3.712985 4.565606 4.224412 4.159403 5.607137 3.370274 4.022580 3.915329 4.952107 4.211082 4.859626 4.012283 5.317967 5.694802 5.546883 6.250538 1.532057 2.523834 2.790388 2.761254 3.484616 0.000000 2.487037 3.215989 2.929345 2.852440 4.210602 4.897261 4.288125 4.812115 5.973019 2.455335 3.265378 2.833599 4.127797 3.692889 3.788586 2.971131 4.349643 4.986226 4.475362 5.306811 2.198083 2.765951 3.121188 2.551075 3.779263 1.094579 0.000000 4.103271 4.797842 4.070029 3.433484 4.537046 5.519100 5.291561 4.786858 6.534152 4.173483 4.728263 4.493566 5.443542 4.989794 5.233935 4.569117 5.671508 6.138210 5.797959 6.489655 2.147876 2.777959 2.592236 3.129281 3.785885 1.099554 1.774057 0.000000 3.137840 3.575768 2.984408 2.722712 3.774764 4.428466 4.034005 4.299630 5.407950 3.850225 4.721382 4.361158 5.773175 4.875246 5.476468 4.217403 6.102386 6.575326 6.101641 7.080720 2.182987 3.486075 3.806776 3.765928 4.333413 1.099814 1.780700 1.784659 0.000000 4.680923 5.546419 3.733638 2.467379 2.774865 4.016279 4.462105 2.536669 4.829223 5.183103 5.354587 6.086221 6.316645 5.049789 6.945129 6.355249 7.052321 6.732075 7.757365 7.925021 1.539664 2.497435 2.682965 3.466732 2.783240 2.470410 3.453010 2.624330 2.754255 0.000000 5.321875 6.267034 4.200648 2.827150 2.692552 4.005443 4.730434 2.056580 4.672786 5.775648 5.712079 6.798157 6.630656 5.228806 7.585270 7.182871 7.515170 6.882736 8.461234 8.345353 2.211741 2.704941 2.917408 3.758299 2.542462 3.454770 4.342167 3.611885 3.804981 1.099194 0.000000 4.792064 5.470845 3.761094 2.684379 2.786867 3.811952 4.283197 2.641031 4.532214 5.580753 5.949905 6.474707 7.034869 5.645056 7.481027 6.590262 7.736005 7.533111 8.263435 8.669204 2.195780 3.469260 3.733478 4.338498 3.759162 2.778872 3.813661 3.048856 2.608636 1.100074 1.788982 0.000000 5.330433 6.171155 4.605828 3.411994 3.864615 5.104301 5.465992 3.583737 5.925668 5.646827 5.840322 6.357396 6.643556 5.681042 7.098499 6.590262 7.232190 7.066647 7.813466 8.026801 2.157973 2.776972 2.510220 3.743820 3.225600 2.616811 3.619849 2.291123 3.001559 1.098573 1.763570 1.780045 0.000000 3.173492 3.125458 2.565527 3.656088 3.636711 2.532827 1.488131 4.651628 2.829689 4.482618 4.944691 5.597390 6.277243 4.485351 6.805592 5.700824 7.106810 6.831376 7.686307 8.154428 5.072861 5.930073 6.962185 5.802940 6.011647 5.433915 5.328008 6.527453 5.135204 5.919749 6.210261 5.660219 6.903640 0.000000 3.440000 2.887446 3.192243 4.347897 4.510220 3.530089 2.463402 5.521514 3.838537 4.908167 5.723884 5.753461 7.049050 5.503304 7.073321 5.560242 7.648581 7.765541 7.808022 8.719065 5.575018 6.657948 7.593579 6.548418 6.936498 5.563271 5.456125 6.621901 5.005664 6.346356 6.834444 5.897209 7.235478 1.534034 0.000000 4.278663 3.572129 4.201970 5.404235 5.522796 4.445748 3.420472 6.524847 4.594029 5.640246 6.444024 6.383897 7.708609 6.249999 7.659163 6.142197 8.257746 8.415413 8.338247 9.298957 6.650104 7.681425 8.633575 7.503968 7.940803 6.603171 6.420069 7.659209 6.041111 7.445040 7.914917 6.987116 8.334599 2.170470 1.100144 0.000000 2.783576 1.979381 2.962526 4.202176 4.689465 3.966772 2.736966 5.731221 4.510775 4.227415 5.240791 4.895856 6.520900 5.220761 6.245829 4.581474 6.960485 7.344240 6.906227 8.030909 5.234688 6.312868 7.182437 6.118202 6.752356 4.958258 4.726801 5.990095 4.391448 6.135743 6.766119 5.743114 6.917827 2.186232 1.095738 1.781028 0.000000 4.039779 3.576093 3.515515 4.420533 4.399965 3.442482 2.711278 5.307903 3.630132 5.585802 6.415753 6.447908 7.779630 6.144971 7.805710 6.204825 8.401836 8.489699 8.534783 9.487964 5.588619 6.830397 7.710697 6.890286 7.092808 5.600499 5.695032 6.604201 4.899392 6.105177 6.587274 5.489938 6.992602 2.175068 1.100547 1.784187 1.783128 0.000000 4.656957 4.655054 3.807779 4.600649 4.121621 2.790889 2.468872 4.949045 2.466204 5.906412 6.178990 7.081558 7.477783 5.542857 8.242704 7.228540 8.426261 7.888916 9.154471 9.443667 6.082815 6.913366 7.961788 6.905734 6.792956 6.663083 6.690528 7.730397 6.342769 6.694285 6.788573 6.361560 7.750333 1.533536 2.485331 2.715649 3.458155 2.719413 0.000000 5.004631 5.223001 4.046699 4.656443 4.024080 2.761455 2.756219 4.736722 2.296769 6.069946 6.088073 7.339557 7.318774 5.305720 8.393227 7.639826 8.393770 7.582220 9.367332 9.363536 6.150001 6.783544 7.855284 6.778890 6.501135 6.938853 6.973002 7.984304 6.770881 6.755286 6.689854 6.554874 7.835666 2.197766 3.467413 3.737406 4.339650 3.741036 1.100122 0.000000 5.277755 5.079450 4.666341 5.595484 5.205051 3.882599 3.409907 6.047047 3.537406 6.493373 6.815923 7.567258 8.064754 6.251511 8.712714 7.651972 8.943832 8.491846 9.572612 9.941530 7.066879 7.884391 8.940609 7.792590 7.798125 7.536552 7.475008 8.619964 7.175853 7.737873 7.871473 7.382581 8.778403 2.148306 2.706766 2.471742 3.714655 3.065763 1.098573 1.773788 0.000000 5.160450 5.144038 4.137902 4.733095 4.067214 2.744760 2.771476 4.775390 2.188017 6.525652 6.872565 7.697798 8.216621 6.230042 8.920946 7.772964 9.159748 8.649640 9.821408 10.201793 6.159580 7.143841 8.138612 7.291354 7.017248 6.753255 6.942004 7.775361 6.314761 6.531792 6.606289 6.049034 7.589259 2.200675 2.726653 3.041937 3.750539 2.497207 1.100134 1.793183 1.769893 0.000000 3.126506 3.095726 3.063642 4.275600 4.500525 3.586976 2.475542 5.520316 3.958289 4.022892 4.316321 5.067137 5.498082 3.932611 6.109137 5.308080 6.303558 6.007812 6.988534 7.286403 5.607087 6.148590 7.206283 5.760112 6.231907 5.919605 5.549793 7.007629 5.827092 6.717390 6.997759 6.663860 7.646312 1.535127 2.543257 2.782297 2.818670 3.496017 2.481952 2.736154 2.685604 3.466592 0.000000 3.543418 3.832999 3.282523 4.266571 4.360252 3.528292 2.711822 5.284427 3.841558 4.170725 4.092930 5.339910 5.193186 3.497863 6.228887 5.780886 6.176382 5.516780 7.187000 7.101487 5.607113 5.923318 7.010120 5.522383 5.838698 6.154163 5.807761 7.212316 6.224246 6.715943 6.843978 6.794298 7.667570 2.176993 3.496432 3.792060 3.819037 4.330348 2.735198 2.528437 3.064816 3.763249 1.100315 0.000000 2.391262 2.288103 2.850465 4.160467 4.715219 4.049458 2.775599 5.766465 4.642680 3.128189 3.600852 4.042265 4.743399 3.474576 5.089619 4.264325 5.395001 5.387301 5.929901 6.390341 5.305898 5.788184 6.791561 5.264685 6.034892 5.399732 4.865518 6.459761 5.367622 6.569248 6.975209 6.589961 7.398121 2.194990 2.809489 3.137583 2.641335 3.825230 3.460689 3.768052 3.691743 4.347266 1.097245 1.779874 0.000000 4.049795 3.774742 4.110792 5.346401 5.505147 4.476999 3.424681 6.511334 4.673088 4.903560 5.233652 5.796025 6.320397 4.912899 6.797576 5.946706 7.038333 6.817834 7.599786 7.977738 6.682604 7.243541 8.296968 6.826929 7.324116 6.923761 6.519991 8.013547 6.760140 7.768036 8.053196 7.652842 8.701300 2.165187 2.794757 2.582126 3.184329 3.787955 2.685237 3.027760 2.419256 3.702720 1.099677 1.785573 1.782317 0.000000 C17H26BN2(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 0 243.0062999999999 AuxInfo=1/0/N:22,26,30,35,39,43,17,13,15,11,12,5,6,10,3,21,34,1,4,7/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(16,17)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:46nBHC3NC3C3NHHC3C3C3C3HC3HC3HHHCCHHHCHHHCHHHCCHHHCHHHCHHH/rB:s1;s1;s3;s4;s5;s3s6;s5;s6;s1;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;s4;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s7;s34;s35;s35;s35;s34;s39;s39;s39;s34;s43;s43;s43;/rC:.228,-.8245,.8589;-.158,-1.5541,1.7453;-.7744,.1591,.2259;-.5687,1.4719,-.1748;-1.7015,1.9303,-.8248;-2.6333,.957,-.7819;-2.0856,-.1268,-.127;-1.7776,2.9185,-1.2602;-3.6394,.968,-1.1809;1.6788,-1.0544,.3234;2.0146,-.8967,-1.0388;2.7039,-1.536,1.1673;3.2923,-1.1688,-1.5233;1.2419,-.564,-1.7394;3.9852,-1.8042,.6935;2.4819,-1.6975,2.2265;4.2899,-1.6178,-.6566;3.5113,-1.0374,-2.5864;4.7547,-2.1666,1.3804;5.2932,-1.8325,-1.032;.5247,2.4135,.227;1.6052,2.4569,-.8579;2.3438,3.2357,-.6161;2.1318,1.4987,-.9357;1.1628,2.697,-1.8371;1.1248,2.0228,1.5814;1.6772,1.0788,1.5392;1.8265,2.8117,1.8884;.342,1.9346,2.349;-.0741,3.8229,.3875;-.3854,4.2654,-.5693;-.9334,3.8198,1.0744;.6958,4.4852,.8065;-2.7794,-1.4316,.0478;-3.0359,-1.6701,1.5413;-3.5655,-2.624,1.6822;-2.0979,-1.7085,2.1066;-3.6605,-.8631,1.9535;-4.1334,-1.3939,-.6714;-4.0227,-1.2232,-1.7525;-4.6215,-2.369,-.538;-4.8077,-.6322,-.2525;-1.9428,-2.5569,-.5769;-1.7628,-2.352,-1.6429;-.9704,-2.6681,-.0808;-2.4878,-3.5082,-.4913; 0.4415242 0.2732060 0.1999151 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= 1103 1103 1103 1103 1103 MxSgAt= 46 MxSgA2= 46. 1 open 1 0 1 -797.427282513735 -797.612681349872 -0.185398836137 -797.714951365897 -0.102270016026 -797.833343371592 -0.118392005695 -797.837904523954 -0.004561152361 -797.838405386742 -0.000500862788 -797.838518362866 -0.000112976124 -797.838546325298 -0.000027962432 -797.838535925294 0.000010400004 -797.838526904688 0.000009020606 -797.838531066411 -0.000004161723 -797.838515259402 0.000015807008 -797.838497147602 0.000018111800 -797.838225462125 0.000271685477 -797.838282632606 -0.000057170481 -797.838282998254 -0.000000365648 -797.838283093618 -0.000000095365 -797.838283174186 -0.000000080568 -797.838283227221 -0.000000053035 -797.838283247757 -0.000000020536 -797.838283248987 -0.000000001231 -797.838283249735 -0.000000000747 -797.838283250140 -0.000000000405 -797.838283250283 -0.000000000144 -797.838283250270 0.000000000014 -797.838283250 25 0.7623 7.930367955788e+02 -5.043931999594e+03 1.855914906861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570375810 LenY= 1569142600 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7623 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 B H C N C C N H H C C C C H C H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H 11 1 13 14 13 13 14 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 0.00986 -0.00787 -0.02935 0.02459 -0.00298 -0.00486 0.03666 -0.00013 0.00001 -0.02431 0.01530 0.01394 -0.00593 -0.00122 -0.00554 -0.00130 0.00641 0.00058 0.00064 -0.00139 -0.00134 0.00363 -0.00000 -0.00018 -0.00010 0.00642 0.00061 0.00085 0.00036 0.00034 -0.00005 -0.00007 -0.00005 -0.00311 0.00452 0.00012 -0.00001 -0.00007 0.00065 -0.00002 -0.00008 0.00001 0.00644 -0.00035 -0.00044 -0.00015 14.13769 -35.16976 -32.98992 7.94523 -3.34799 -5.46078 11.84408 -0.56313 0.05300 -27.32755 17.20345 15.67613 -6.66701 -5.45034 -6.22680 -5.82493 7.20308 2.60289 2.85585 -6.20123 -1.50985 4.08544 -0.01903 -0.79420 -0.43433 7.21330 2.71914 3.80283 1.59744 0.38083 -0.22353 -0.31194 -0.21165 -3.49474 5.08428 0.51429 -0.06276 -0.30136 0.73478 -0.11044 -0.37938 0.06187 7.23692 -1.54669 -1.98744 -0.69103 5.04468 -12.54945 -11.77162 2.83506 -1.19465 -1.94854 4.22626 -0.20094 0.01891 -9.75115 6.13862 5.59363 -2.37896 -1.94482 -2.22188 -2.07848 2.57024 0.92878 1.01904 -2.21275 -0.53875 1.45779 -0.00679 -0.28339 -0.15498 2.57389 0.97026 1.35694 0.57001 0.13589 -0.07976 -0.11131 -0.07552 -1.24701 1.81420 0.18351 -0.02239 -0.10753 0.26219 -0.03941 -0.13537 0.02208 2.58231 -0.55190 -0.70917 -0.24658 4.71583 -11.73137 -11.00425 2.65024 -1.11677 -1.82152 3.95076 -0.18784 0.01768 -9.11549 5.73845 5.22900 -2.22388 -1.81804 -2.07704 -1.94299 2.40269 0.86823 0.95261 -2.06851 -0.50363 1.36276 -0.00635 -0.26492 -0.14488 2.40610 0.90701 1.26849 0.53285 0.12703 -0.07456 -0.10405 -0.07060 -1.16572 1.69593 0.17155 -0.02093 -0.10052 0.24510 -0.03684 -0.12655 0.02064 2.41398 -0.51592 -0.66294 -0.23050 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 -0.106485 -0.023535 -0.044836 -0.073146 -0.014711 -0.000341 -0.000393 -0.003314 0.002417 0.018495 -0.023496 -0.042382 0.020962 -0.000191 0.022040 -0.002113 -0.038280 0.003111 0.001679 0.005713 -0.000752 0.003362 0.000350 0.000670 -0.000787 -0.008283 0.001764 -0.000213 -0.002305 -0.002885 -0.001480 -0.001663 -0.000850 0.004686 0.000241 0.001090 0.001471 0.002238 0.002854 0.001661 0.001703 0.003018 0.028115 -0.001501 0.002365 0.000725 0.061292 0.004303 -0.016537 -0.155999 -0.008973 0.008967 -0.120523 0.004192 -0.000916 -0.044499 0.071966 0.089856 -0.039709 -0.002102 -0.041053 -0.001443 0.087122 -0.001816 -0.001854 -0.000022 0.004740 -0.001730 0.000979 0.001511 0.000214 0.013693 0.006596 0.001960 0.002840 0.005944 0.002839 0.003214 0.002160 -0.001033 -0.002687 -0.000175 -0.001762 -0.001910 -0.000892 -0.001167 -0.000464 -0.001428 -0.010147 -0.001106 0.005323 0.002999 0.045193 0.019232 0.061373 0.229145 0.023684 -0.008626 0.120917 -0.000878 -0.001501 0.026004 -0.048471 -0.047474 0.018746 0.002292 0.019013 0.003555 -0.048843 -0.001294 0.000175 -0.005691 -0.003988 -0.001632 -0.001329 -0.002181 0.000573 -0.005410 -0.008360 -0.001747 -0.000535 -0.003059 -0.001359 -0.001552 -0.001311 -0.003653 0.002446 -0.000916 0.000292 -0.000327 -0.001962 -0.000494 -0.001239 -0.001590 -0.017968 0.002607 -0.007688 -0.003724 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 0.103931 0.011914 -0.023259 -0.016216 -0.004515 -0.006319 -0.084550 -0.001770 -0.000952 -0.034214 0.048448 0.012817 -0.020918 -0.002960 -0.016648 -0.001160 0.037802 -0.001384 -0.000840 -0.000907 0.003999 -0.000471 0.001998 0.001583 0.001384 -0.002083 0.007780 0.002545 0.000544 -0.000008 0.000136 -0.000780 0.000639 0.003814 0.002596 0.001919 0.003060 0.000720 0.001672 0.000858 0.001230 0.000535 -0.011681 0.001657 0.011831 0.003371 0.104989 -0.003668 -0.037260 -0.187938 -0.001885 0.004248 -0.210779 0.001065 0.002798 -0.005174 0.000275 0.002776 -0.004711 -0.000211 -0.006182 0.000474 0.005504 -0.000650 -0.001942 -0.004412 0.000284 -0.007095 -0.000564 -0.002271 -0.001341 0.004991 0.003230 0.002009 0.000028 0.000364 0.000153 -0.000056 0.000358 0.000842 -0.003955 -0.001283 -0.004191 -0.002689 0.001522 0.002186 0.000498 0.000539 0.014177 0.002627 0.010237 0.001159 0.205784 -0.010262 0.066037 0.028861 0.010809 0.004625 0.113190 -0.001948 -0.000147 -0.017867 0.011908 0.021078 -0.010384 -0.003061 -0.012897 -0.003736 0.027545 0.000063 0.000138 0.002238 -0.001101 -0.000047 -0.000547 -0.001627 -0.002309 -0.008881 0.004532 0.001297 0.005414 0.001214 -0.000914 0.001342 0.000251 -0.000856 -0.002781 -0.000896 -0.002629 -0.000565 0.000387 0.000625 0.000285 0.000033 -0.001230 0.002349 0.007326 0.000273 0.8586 0.069 -0.508 -0.3895 0.732 -0.559 0.3332 0.6778 0.6554 -0.1602 -0.1511 0.3114 -27.435 -25.878 53.313 -9.79 -9.234 19.024 -9.151 -8.632 17.783 1 B 11 0.9377 -0.3474 -0.0027 0.2955 0.7938 0.5315 -0.1825 -0.4992 0.847 -0.0279 0.0019 0.0261 -14.906 0.996 13.91 -5.319 0.355 4.963 -4.972 0.332 4.64 2 H 1 0.8776 0.4794 0.0087 -0.3959 0.7348 -0.5508 -0.2705 0.4799 0.8346 -0.0579 -0.0535 0.1114 -7.771 -7.18 14.951 -2.773 -2.562 5.335 -2.592 -2.395 4.987 3 C 13 0.8543 0.352 0.3825 -0.2903 0.9334 -0.2108 -0.4313 0.069 0.8996 -0.164 -0.1575 0.3215 -6.325 -6.073 12.398 -2.257 -2.167 4.424 -2.11 -2.026 4.136 4 N 14 0.8161 0.5671 -0.1112 -0.5731 0.7693 -0.2825 -0.0746 0.2943 0.9528 -0.0176 -0.0096 0.0272 -2.361 -1.285 3.646 -0.842 -0.459 1.301 -0.787 -0.429 1.216 5 C 13 -0.4495 -0.3109 0.8374 0.7939 0.2905 0.5341 -0.4094 0.9049 0.1163 -0.0126 2.0E-4 0.0124 -1.694 0.027 1.667 -0.604 0.01 0.595 -0.565 0.009 0.556 6 C 13 0.1182 0.9501 -0.2886 0.811 0.0753 0.5802 -0.573 0.3026 0.7617 -0.1654 -0.159 0.3245 -6.38 -6.133 12.513 -2.277 -2.189 4.465 -2.128 -2.046 4.174 7 N 14 0.9582 0.1518 -0.2427 0.1729 0.3687 0.9133 -0.2282 0.917 -0.3271 -0.0039 -0.0015 0.0053 -2.062 -0.78 2.842 -0.736 -0.278 1.014 -0.688 -0.26 0.948 8 H 1 -0.4743 -0.155 0.8666 0.0879 0.9711 0.2218 0.876 -0.1814 0.447 -0.003 -0.001 0.004 -1.604 -0.553 2.157 -0.572 -0.197 0.77 -0.535 -0.184 0.719 9 H 1 0.3887 0.8989 0.2023 -0.4773 0.0086 0.8787 0.7881 -0.4381 0.4324 -0.0633 0.0286 0.0347 -8.496 3.843 4.653 -3.032 1.371 1.66 -2.834 1.282 1.552 10 C 13 0.4162 -0.2473 0.875 0.8248 -0.3023 -0.4778 0.3827 0.9206 0.0782 -0.0517 -0.0414 0.0931 -6.938 -5.557 12.495 -2.476 -1.983 4.459 -2.314 -1.854 4.168 11 C 13 -0.117 -0.1368 0.9837 0.9885 -0.1111 0.1021 0.0953 0.9843 0.1482 -0.0507 -0.0435 0.0943 -6.808 -5.842 12.65 -2.429 -2.085 4.514 -2.271 -1.949 4.22 12 C 13 0.2961 0.9405 0.1669 0.135 -0.2141 0.9674 0.9456 -0.2639 -0.1903 -0.0481 0.0204 0.0277 -6.46 2.736 3.724 -2.305 0.976 1.329 -2.155 0.913 1.242 13 C 13 0.4884 0.8029 0.3416 0.8143 -0.2787 -0.5092 0.3136 -0.5269 0.79 -0.0052 0.001 0.0042 -2.777 0.509 2.268 -0.991 0.182 0.809 -0.926 0.17 0.756 14 H 1 0.2431 0.9482 0.2046 0.3905 -0.2887 0.8741 0.8879 -0.1326 -0.4405 -0.0481 0.0205 0.0276 -6.455 2.752 3.703 -2.303 0.982 1.321 -2.153 0.918 1.235 15 C 13 0.442 0.8116 0.3821 0.8884 -0.3371 -0.3116 0.1241 -0.4771 0.87 -0.0038 -0.0018 0.0057 -2.045 -0.981 3.026 -0.73 -0.35 1.08 -0.682 -0.327 1.009 16 H 1 0.2682 -0.252 0.9298 0.9273 -0.194 -0.3201 0.2611 0.9481 0.1817 -0.0547 -0.0481 0.1028 -7.343 -6.453 13.796 -2.62 -2.303 4.923 -2.449 -2.153 4.602 17 C 13 0.2649 0.9561 0.1252 0.0949 -0.1551 0.9833 0.9596 -0.2486 -0.1318 -0.0022 -0.0014 0.0036 -1.169 -0.729 1.899 -0.417 -0.26 0.677 -0.39 -0.243 0.633 18 H 1 0.3134 0.926 0.2106 0.4749 -0.3449 0.8097 0.8224 -0.1538 -0.5478 -0.0021 -0.001 0.0031 -1.124 -0.546 1.67 -0.401 -0.195 0.596 -0.375 -0.182 0.557 19 H 1 0.29 -0.2376 0.927 0.2758 0.9483 0.1568 0.9164 -0.2102 -0.3406 -0.0076 1.0E-4 0.0076 -4.079 0.045 4.034 -1.455 0.016 1.439 -1.361 0.015 1.346 20 H 1 -0.3558 0.263 0.8968 0.814 -0.3841 0.4357 0.4591 0.885 -0.0774 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1.69201 1.69717 1.70295 1.71055 1.71682 1.71815 1.72561 1.73309 1.74001 1.74386 1.75510 1.76210 1.76659 1.77447 1.78474 1.79247 1.79663 1.80746 1.80937 1.81971 1.82486 1.83615 1.84393 1.84792 1.85682 1.86702 1.86930 1.87645 1.88303 1.89824 1.90943 1.91378 1.92466 1.93358 1.93854 1.95208 1.96313 1.96766 1.98571 2.00352 2.00524 2.01038 2.01659 2.02530 2.03434 2.04149 2.05244 2.06459 2.06895 2.07750 2.08807 2.09788 2.11438 2.12368 2.13012 2.14475 2.15862 2.16553 2.17544 2.18405 2.19409 2.19992 2.20858 2.21796 2.23172 2.23324 2.24020 2.24574 2.27483 2.28123 2.29467 2.30080 2.31595 2.32885 2.33183 2.33688 2.34945 2.35185 2.36694 2.37799 2.38887 2.40354 2.41966 2.42548 2.43330 2.43854 2.45174 2.47123 2.48694 2.48984 2.49523 2.50203 2.51930 2.53396 2.53719 2.55218 2.56695 2.57930 2.58934 2.60046 2.61151 2.62084 2.63472 2.64293 2.64457 2.65931 2.66195 2.67341 2.68026 2.69527 2.69598 2.69845 2.70539 2.71633 2.72207 2.72823 2.74893 2.75427 2.75565 2.76776 2.77429 2.78010 2.79184 2.79952 2.80780 2.81364 2.82363 2.82976 2.83265 2.84076 2.84764 2.85639 2.86273 2.87088 2.87469 2.88563 2.88901 2.89012 2.89220 2.89897 2.90987 2.91286 2.92017 2.92405 2.93421 2.93879 2.94025 2.94820 2.95630 2.96891 2.97340 2.97603 2.99007 2.99551 2.99729 2.99938 3.00672 3.01614 3.02741 3.02848 3.03606 3.04246 3.04541 3.05863 3.06695 3.06873 3.07421 3.08080 3.09187 3.09765 3.10456 3.10615 3.10957 3.11259 3.12833 3.13149 3.13668 3.14641 3.14878 3.15130 3.15213 3.15785 3.16678 3.16817 3.17182 3.17224 3.17678 3.18032 3.18584 3.19458 3.19910 3.20072 3.20518 3.21328 3.22134 3.22487 3.23088 3.23763 3.24295 3.24978 3.25448 3.26325 3.27011 3.27584 3.28116 3.29580 3.29812 3.30161 3.30534 3.30763 3.31157 3.31750 3.32330 3.32661 3.33608 3.34206 3.34405 3.34927 3.35924 3.36492 3.36916 3.37760 3.38422 3.39450 3.39657 3.40013 3.40424 3.41286 3.41609 3.41667 3.42184 3.42839 3.43700 3.43847 3.44160 3.44954 3.45306 3.45549 3.45881 3.46257 3.46806 3.47446 3.47712 3.48189 3.48712 3.49026 3.49906 3.50566 3.51147 3.51618 3.52600 3.52880 3.53998 3.54470 3.54514 3.55769 3.55881 3.56600 3.57027 3.58148 3.58908 3.59285 3.60067 3.60542 3.60767 3.61219 3.61599 3.62343 3.63731 3.64333 3.64954 3.65212 3.66309 3.66798 3.67220 3.68371 3.68544 3.69409 3.69809 3.70536 3.70795 3.72121 3.73058 3.74729 3.74986 3.75352 3.75903 3.75978 3.77270 3.78017 3.78331 3.79150 3.79499 3.79892 3.81122 3.81408 3.81810 3.82276 3.83281 3.83439 3.83688 3.84732 3.84775 3.85465 3.85876 3.86483 3.87536 3.87925 3.88409 3.89082 3.89648 3.89749 3.90398 3.91951 3.92653 3.93273 3.93758 3.94027 3.94530 3.95061 3.95358 3.96275 3.96728 3.97851 3.98683 3.99465 3.99928 4.00428 4.01083 4.01401 4.02115 4.03550 4.04353 4.04443 4.05899 4.06638 4.06936 4.07963 4.08150 4.08857 4.10207 4.11171 4.11643 4.12112 4.12689 4.13225 4.13815 4.14034 4.15075 4.15329 4.16247 4.17353 4.18132 4.18574 4.19116 4.19428 4.20083 4.20404 4.21220 4.22224 4.22975 4.23659 4.23884 4.24247 4.24306 4.24589 4.25212 4.26141 4.26504 4.26857 4.27651 4.28069 4.28284 4.28899 4.29264 4.29819 4.30132 4.30663 4.31266 4.31564 4.32215 4.32402 4.32672 4.33942 4.34040 4.34398 4.35311 4.35430 4.36342 4.36973 4.37598 4.38449 4.38713 4.39072 4.39512 4.41019 4.41641 4.42113 4.42717 4.43242 4.44632 4.44712 4.45940 4.46795 4.47454 4.48442 4.49149 4.50119 4.50264 4.51904 4.52548 4.52736 4.54043 4.55781 4.56607 4.56705 4.58891 4.59398 4.60556 4.60989 4.62476 4.63355 4.63790 4.64577 4.66095 4.67244 4.68075 4.69499 4.69904 4.70734 4.71685 4.73190 4.73382 4.73746 4.74342 4.74583 4.74805 4.75380 4.75916 4.76452 4.77195 4.77268 4.78480 4.79269 4.80396 4.81038 4.81713 4.82298 4.82469 4.82866 4.84199 4.84793 4.85175 4.86195 4.86436 4.86881 4.87477 4.88059 4.88250 4.89028 4.89670 4.89873 4.90799 4.92077 4.92437 4.92669 4.93607 4.94025 4.95320 4.96059 4.96906 4.98083 4.98632 5.00752 5.02716 5.04235 5.06270 5.08196 5.08503 5.08826 5.09806 5.11621 5.13191 5.13885 5.15826 5.16047 5.18131 5.18749 5.20382 5.21907 5.22578 5.23512 5.24941 5.26048 5.26246 5.27643 5.28942 5.29805 5.30370 5.31718 5.32120 5.32806 5.33432 5.34535 5.35197 5.36047 5.36325 5.37093 5.37978 5.38865 5.40294 5.40878 5.41688 5.42122 5.42382 5.43514 5.43867 5.44074 5.44556 5.45153 5.45666 5.46110 5.46697 5.47672 5.48066 5.48160 5.49387 5.50364 5.51087 5.51549 5.51991 5.54601 5.55785 5.56950 5.57266 5.58233 5.59912 5.60278 5.62428 5.62654 5.64986 5.65183 5.66825 5.68224 5.68617 5.68924 5.73317 5.74159 5.74213 5.74652 5.76365 5.78642 5.79701 5.80463 5.81342 5.82308 5.82577 5.83067 5.84367 5.84434 5.85403 5.86091 5.88043 5.89292 5.91956 5.93325 5.97284 5.99660 6.02152 6.05899 6.07401 6.13423 6.14365 6.17419 6.25239 6.28303 6.33868 6.35884 6.68317 6.73189 15.96273 22.92903 22.97901 23.02091 23.05988 23.21836 23.28419 23.31115 23.39591 23.46724 23.71258 23.72631 23.75756 23.78105 23.80764 23.90256 23.91515 24.07458 33.45842 33.48505 2-A. -3.7785 2.7686 -1.1709 4.8284 -116.0690 -118.9874 -123.5479 4.6784 2.4713 -0.7102 3.4658 0.5473 -4.0131 4.6784 2.4713 -0.7102 -46.3672 43.1356 -9.8341 -20.5590 -9.1846 -8.7424 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON03 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-797.8382833 S2=0.762315 S2-1=0. S2A=0.750132 RMSD=6.819e-09 Dipole=-1.486574,1.0892388,-0.4606842 Quadrupole=2.5767175,0.4069412,-2.9836586,3.4782925,1.8373806,-0.5279961 PG=C01 [X(C17H26B1N2)] 0 0.227991 -0.824458 0.858877 0 -0.157958 -1.554147 1.745252 0 -0.774416 0.159064 0.225885 0 -0.568701 1.471891 -0.174817 0 -1.701525 1.930339 -0.82476 0 -2.633331 0.957027 -0.781948 0 -2.085581 -0.126751 -0.127003 0 -1.777569 2.9185 -1.260182 0 -3.639377 0.968019 -1.18087 0 1.67877 -1.054429 0.32343 0 2.014623 -0.896719 -1.038839 0 2.703862 -1.53597 1.167295 0 3.292326 -1.168759 -1.523264 0 1.24194 -0.564011 -1.739409 0 3.985189 -1.804175 0.693547 0 2.481943 -1.697483 2.226462 0 4.289912 -1.617782 -0.656636 0 3.51128 -1.037378 -2.586396 0 4.754696 -2.166621 1.380381 0 5.293218 -1.832496 -1.032016 0 0.524687 2.413506 0.227013 0 1.605245 2.456868 -0.857933 0 2.343846 3.235682 -0.616081 0 2.131789 1.498735 -0.935679 0 1.162831 2.69704 -1.837126 0 1.124777 2.022792 1.581425 0 1.677198 1.078784 1.539189 0 1.826487 2.811719 1.888372 0 0.342043 1.934638 2.348984 0 -0.074069 3.822866 0.387513 0 -0.385405 4.265377 -0.569295 0 -0.933365 3.819753 1.074364 0 0.695769 4.485152 0.806547 0 -2.779445 -1.431559 0.047822 0 -3.03586 -1.670103 1.541344 0 -3.565525 -2.624012 1.682164 0 -2.097949 -1.708505 2.106578 0 -3.660468 -0.863136 1.953501 0 -4.133361 -1.393875 -0.67136 0 -4.022654 -1.223208 -1.75251 0 -4.62153 -2.368954 -0.53804 0 -4.807686 -0.632189 -0.252535 0 -1.942791 -2.556875 -0.576908 0 -1.762844 -2.352029 -1.642905 0 -0.970444 -2.668067 -0.0808 0 -2.487793 -3.508159 -0.491348