Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 36 37 478 (5D, 7F) def2TZVPP 60 C1[X(C7H12BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 122.8993 0 2 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3/rA:22nBC3NC3C3NHHHHCHHCHHCCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;/rC:-.6238,.0002,.0001;.8754,.0002,0;1.7389,-1.0841,-.048;3.058,-.6775,-.0298;3.0582,.6773,.0297;1.7392,1.0842,.048;1.4124,-2.0377,-.0884;3.8883,-1.3761,-.0606;3.8887,1.3756,.0604;1.4131,2.038,.0886;-1.5689,-1.2936,-.0738;-1.2886,-2.1422,.5747;-1.5823,-1.6915,-1.108;-1.5693,1.2936,.0742;-1.5832,1.6912,1.1085;-1.289,2.1426,-.5739;-2.956,-.7168,.2743;-2.9561,.7166,-.2746;-3.7969,1.3164,.1109;-3.0709,.6799,-1.3727;-3.0713,-.6802,1.3723;-3.7965,-1.3168,-.1116; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=81_nbo.log chk=81_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 11 12 14 12 12 14 1 1 1 1 12 1 1 12 1 1 12 12 1 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) 0.10000e-02 0.10000e-05 F 540 A 478 A 714 540 493.2395511150 22 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 -0.0132138119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3/rA:22nBC3NC3C3NHHHHCHHCHHCCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;/rC:-.6238,.0002,.0001;.8754,.0002,0;1.7389,-1.0841,-.048;3.058,-.6775,-.0298;3.0582,.6773,.0297;1.7392,1.0842,.048;1.4124,-2.0377,-.0884;3.8882,-1.3762,-.0606;3.8887,1.3756,.0604;1.4131,2.038,.0886;-1.5689,-1.2936,-.0738;-1.2886,-2.1422,.5747;-1.5823,-1.6915,-1.108;-1.5693,1.2936,.0742;-1.5832,1.6912,1.1085;-1.289,2.1426,-.5739;-2.956,-.7168,.2743;-2.9561,.7166,-.2746;-3.7969,1.3164,.1109;-3.0709,.6799,-1.3727;-3.0713,-.6801,1.3723;-3.7965,-1.3168,-.1116; 0.000000 1.499176 0.000000 2.600061 1.386956 0.000000 3.743830 2.285673 1.380498 0.000000 3.743909 2.285669 2.202080 1.356133 0.000000 2.600249 1.386956 2.170434 2.202089 1.380500 0.000000 2.882220 2.109347 1.008766 2.135769 3.177079 3.141955 0.000000 4.717708 3.312933 2.169161 1.085472 2.216672 3.268579 2.562841 0.000000 4.717838 3.312930 3.268570 2.216670 1.085473 2.169162 4.219577 2.754435 0.000000 2.882566 2.109362 3.141960 3.177081 2.135758 1.008764 4.079504 4.219576 2.562821 0.000000 1.603880 2.766494 3.314457 4.667921 5.030405 4.075790 3.072773 5.457741 6.076780 4.474079 0.000000 2.315656 3.098906 3.267003 4.626482 5.209808 4.455946 2.783225 5.271689 6.280485 5.000966 1.104253 0.000000 2.237931 3.182681 3.538708 4.870608 5.332885 4.480296 3.182376 5.578783 6.379930 4.930786 1.108143 1.766588 0.000000 1.603831 2.766700 4.075809 5.030730 4.668590 3.315207 4.473771 6.077034 5.458582 3.073870 2.591418 3.483444 3.210704 0.000000 2.237919 3.183168 4.480591 5.333635 4.871837 3.539992 4.930599 6.380602 5.580282 3.184055 3.210414 3.881587 4.044151 1.108147 0.000000 2.315595 3.099033 4.456067 5.210225 4.627137 3.267599 5.000886 6.280887 5.272506 2.784104 3.483662 4.436156 3.882251 1.104257 1.766553 0.000000 2.455226 3.907464 4.720194 6.021802 6.178498 5.033836 4.578108 6.884045 7.160514 5.168326 1.542049 2.214079 2.178924 2.450437 2.894585 3.416769 0.000000 2.455206 3.907487 5.033509 6.178422 6.022133 4.720689 5.167631 7.160302 6.884558 4.579023 2.450580 3.416790 2.894938 1.542029 2.178881 2.214105 1.534848 0.000000 3.437078 4.855434 6.035984 7.140488 6.885404 5.541388 6.198994 8.145042 7.686022 5.259803 3.436667 4.297582 3.929145 2.228098 2.456884 2.727852 2.206343 1.102509 0.000000 2.886974 4.233107 5.291523 6.419471 6.287524 5.031782 5.397663 7.374170 7.139566 4.907713 2.799569 3.864332 2.812393 2.173690 3.064631 2.439825 2.162457 1.104648 1.770099 0.000000 2.887198 4.233443 5.031708 6.287653 6.420003 5.292248 4.907155 7.139531 7.374859 5.398677 2.173662 2.439597 3.064575 2.799441 2.811981 3.864217 1.104644 2.162474 2.470634 3.063374 0.000000 3.437023 4.855255 5.540647 6.884780 7.140321 6.036133 5.258628 7.685159 8.145008 6.199569 2.228103 2.727968 2.456820 3.436517 3.928817 4.297575 1.102511 2.206279 2.642667 2.470538 1.770105 0.000000 C7H12BN2(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 0 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3/rA:22nBC3NC3C3NHHHHCHHCHHCCHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;/rC:-.6238,.0002,.0001;.8754,.0002,0;1.7389,-1.0841,-.048;3.058,-.6775,-.0298;3.0582,.6773,.0297;1.7392,1.0842,.048;1.4124,-2.0377,-.0884;3.8882,-1.3762,-.0606;3.8887,1.3756,.0604;1.4131,2.038,.0886;-1.5689,-1.2936,-.0738;-1.2886,-2.1422,.5747;-1.5823,-1.6915,-1.108;-1.5693,1.2936,.0742;-1.5832,1.6912,1.1085;-1.289,2.1426,-.5739;-2.956,-.7168,.2743;-2.9561,.7166,-.2746;-3.7969,1.3164,.1109;-3.0709,.6799,-1.3727;-3.0713,-.6801,1.3723;-3.7965,-1.3168,-.1116; 3.6872748 0.7314714 0.6239642 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= 537 537 537 537 537 MxSgAt= 22 MxSgA2= 22. 1 open 1 0 1 -408.097853769562 -408.206244471855 -0.108390702294 -408.289819223168 -0.083574751313 -408.327445370617 -0.037626147449 -408.328470445483 -0.001025074866 -408.328656814855 -0.000186369372 -408.328688492777 -0.000031677922 -408.328838226002 -0.000149733225 -408.328841952029 -0.000003726026 -408.328842445359 -0.000000493330 -408.328842653273 -0.000000207914 -408.328842791998 -0.000000138725 -408.328842809947 -0.000000017949 -408.328842810562 -0.000000000616 -408.328842810642 -0.000000000080 -408.328842810654 -0.000000000012 -408.328842811 16 0.7556 4.059686597874e+02 -1.934826624381e+03 6.273027844797e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572269066 LenY= 1571976926 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. 0.7556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B C N C C N H H H H C H H C H H C C H H H H 11 13 14 13 13 14 1 1 1 1 13 1 1 13 1 1 13 13 1 1 1 1 0.00422 -0.01968 0.02480 -0.00557 -0.00557 0.02480 -0.00349 -0.00056 -0.00056 -0.00349 -0.01293 0.00432 0.00893 -0.01293 0.00894 0.00431 0.00087 0.00088 -0.00013 -0.00007 -0.00007 -0.00013 6.05539 -22.12969 8.01411 -6.25908 -6.25757 8.01367 -15.57794 -2.49924 -2.50035 -15.57781 -14.53033 19.28818 39.92759 -14.53119 39.94205 19.26807 0.97692 0.98597 -0.56667 -0.31425 -0.31395 -0.56856 2.16071 -7.89642 2.85963 -2.23339 -2.23286 2.85948 -5.55860 -0.89179 -0.89219 -5.55855 -5.18478 6.88250 14.24716 -5.18509 14.25232 6.87533 0.34859 0.35182 -0.20220 -0.11213 -0.11203 -0.20288 2.01986 -7.38167 2.67322 -2.08780 -2.08730 2.67307 -5.19624 -0.83366 -0.83403 -5.19620 -4.84680 6.43384 13.31841 -4.84708 13.32323 6.42714 0.32586 0.32888 -0.18902 -0.10482 -0.10472 -0.18965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.109250 -0.137422 -0.249062 -0.005068 -0.005077 -0.249058 -0.018307 0.003649 0.003652 -0.018315 -0.002114 -0.000207 0.000668 -0.002115 0.000672 -0.000207 0.006829 0.006834 0.002950 0.004010 0.004009 0.002949 -0.127424 -0.146365 -0.247971 -0.015790 -0.015800 -0.247963 0.024617 -0.000794 -0.000797 0.024624 -0.004728 0.004759 0.001643 -0.004728 0.001636 0.004759 -0.002942 -0.002944 -0.001290 -0.002353 -0.002351 -0.001289 0.236675 0.283787 0.497034 0.020858 0.020877 0.497021 -0.006310 -0.002855 -0.002855 -0.006309 0.006841 -0.004552 -0.002311 0.006844 -0.002308 -0.004552 -0.003887 -0.003891 -0.001660 -0.001657 -0.001658 -0.001660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.000001 0.000003 -0.004228 -0.001128 0.001125 0.004225 0.010886 -0.004651 0.004651 -0.010872 0.000641 0.004881 0.005931 -0.000642 -0.005931 -0.004882 0.000779 -0.000771 -0.001467 -0.001518 0.001519 0.001467 0.000023 0.000004 0.001981 0.000378 -0.000369 -0.001900 0.000303 -0.000188 0.000188 -0.000301 -0.001137 -0.001326 0.002522 0.001133 -0.002524 0.001325 -0.000310 0.000310 -0.000041 0.002646 -0.002644 0.000041 -0.013835 -0.018362 -0.029388 -0.001584 -0.001588 -0.029453 0.001005 0.000098 0.000098 0.001009 0.000318 -0.001670 0.003608 0.000318 0.003607 -0.001666 0.000142 0.000142 0.000109 -0.000398 -0.000399 0.000109 0.0 0.9993 0.0379 1.0 0.0 -1.0E-4 1.0E-4 -0.0379 0.9993 -0.1279 -0.1093 0.2372 -21.907 -18.705 40.612 -7.817 -6.675 14.491 -7.307 -6.239 13.547 1 B 11 -3.0E-4 0.9991 0.0426 1.0 3.0E-4 0.0 0.0 -0.0426 0.9991 -0.1471 -0.1374 0.2846 -19.746 -18.441 38.186 -7.046 -6.58 13.626 -6.586 -6.151 12.738 2 C 13 0.7045 0.7092 0.0259 0.7097 -0.7039 -0.0298 0.0029 -0.0394 0.9992 -0.2532 -0.245 0.4982 -9.767 -9.447 19.214 -3.485 -3.371 6.856 -3.258 -3.151 6.409 3 N 14 0.1014 0.994 0.0417 0.9947 -0.1006 -0.0207 0.0164 -0.0436 0.9989 -0.016 -0.005 0.0209 -2.143 -0.666 2.809 -0.765 -0.238 1.002 -0.715 -0.222 0.937 4 C 13 -0.1012 0.994 0.0418 0.9947 0.1004 0.0204 -0.0161 -0.0436 0.9989 -0.016 -0.005 0.021 -2.145 -0.667 2.812 -0.765 -0.238 1.003 -0.715 -0.222 0.938 5 C 13 -0.7045 0.7093 0.0261 0.7097 0.7038 0.0298 -0.0028 -0.0395 0.9992 -0.2532 -0.2449 0.4982 -9.767 -9.447 19.214 -3.485 -3.371 6.856 -3.258 -3.151 6.409 6 N 14 0.9726 -0.2325 -0.0042 -0.0032 -0.0313 0.9995 0.2325 0.9721 0.0312 -0.0209 -0.0063 0.0273 -11.157 -3.384 14.541 -3.981 -1.207 5.188 -3.721 -1.129 4.85 7 H 1 0.5336 0.8455 0.0202 0.0081 -0.0291 0.9995 0.8457 -0.5332 -0.0224 -0.0037 -0.0029 0.0066 -1.989 -1.526 3.514 -0.71 -0.544 1.254 -0.663 -0.509 1.172 8 H 1 -0.5334 0.8456 0.0205 -0.008 -0.0293 0.9995 0.8458 0.533 0.0224 -0.0037 -0.0029 0.0066 -1.989 -1.526 3.515 -0.71 -0.544 1.254 -0.664 -0.509 1.172 9 H 1 0.9727 0.2321 0.004 0.0034 -0.0314 0.9995 -0.2322 0.9722 0.0313 -0.0209 -0.0063 0.0273 -11.157 -3.384 14.541 -3.981 -1.207 5.189 -3.722 -1.129 4.85 10 H 1 -0.2429 0.9688 -0.0497 0.9623 0.2471 0.1138 -0.1226 0.0202 0.9923 -0.0049 -0.0021 0.007 -0.658 -0.28 0.938 -0.235 -0.1 0.335 -0.22 -0.093 0.313 11 C 13 0.208 0.0633 0.9761 0.8292 -0.5407 -0.1417 0.5188 0.8388 -0.165 -0.0049 -0.0032 0.0081 -2.637 -1.688 4.325 -0.941 -0.602 1.543 -0.88 -0.563 1.443 12 H 1 -0.5482 0.7156 -0.4329 -0.5626 0.0675 0.824 0.6189 0.6952 0.3655 -0.0051 -0.0037 0.0088 -2.712 -1.994 4.706 -0.968 -0.712 1.679 -0.905 -0.665 1.57 13 H 1 0.2429 0.9688 -0.0497 0.9623 -0.2471 -0.1133 0.1221 0.0203 0.9923 -0.0049 -0.0021 0.007 -0.658 -0.28 0.938 -0.235 -0.1 0.335 -0.22 -0.093 0.313 14 C 13 0.5483 0.716 -0.4321 0.5621 0.067 0.8243 -0.6192 0.6949 0.3657 -0.0051 -0.0037 0.0088 -2.712 -1.993 4.705 -0.968 -0.711 1.679 -0.905 -0.665 1.57 15 H 1 -0.2085 0.0627 0.976 0.8291 0.5407 0.1423 -0.5189 0.8388 -0.1647 -0.0049 -0.0032 0.0081 -2.637 -1.688 4.325 -0.941 -0.602 1.543 -0.88 -0.563 1.443 16 H 1 0.041 -0.1748 0.9837 -0.0724 0.9815 0.1774 0.9965 0.0785 -0.0276 -0.0039 -0.003 0.0069 -0.527 -0.399 0.926 -0.188 -0.142 0.33 -0.176 -0.133 0.309 17 C 13 -0.0408 -0.1737 0.984 0.0716 0.9817 0.1763 0.9966 -0.0776 0.0276 -0.0039 -0.003 0.0069 -0.527 -0.399 0.926 -0.188 -0.142 0.331 -0.176 -0.133 0.309 18 C 13 0.2448 0.8086 -0.535 0.1709 0.5072 0.8447 0.9544 -0.2982 -0.014 -0.0018 -0.0016 0.0034 -0.964 -0.855 1.819 -0.344 -0.305 0.649 -0.321 -0.285 0.607 19 H 1 0.3919 0.6623 -0.6385 -0.1089 0.7226 0.6826 0.9135 -0.198 0.3553 -0.0029 -0.0025 0.0054 -1.53 -1.334 2.864 -0.546 -0.476 1.022 -0.51 -0.445 0.955 20 H 1 -0.3921 0.6612 -0.6396 0.1081 0.7236 0.6818 0.9136 0.1982 -0.3551 -0.0029 -0.0025 0.0054 -1.529 -1.334 2.863 -0.546 -0.476 1.022 -0.51 -0.445 0.955 21 H 1 PT2859.900S 2024-09-25T10:44:05.000 -14.48056 -14.48055 -10.32719 -10.32642 -10.32426 -10.25478 -10.25457 -10.23509 -10.23509 -6.78277 -1.12584 -1.00183 -0.88023 -0.86215 -0.77171 -0.75166 -0.71493 -0.70930 -0.65677 -0.62823 -0.57379 -0.54537 -0.54241 -0.53348 -0.52633 -0.52126 -0.51771 -0.46980 -0.42746 -0.41152 -0.39621 -0.39152 -0.37654 -0.37476 -0.34554 -0.34259 -0.18837 0.09338 0.09537 0.11891 0.12562 0.13272 0.14905 0.14933 0.15643 0.16424 0.18082 0.18626 0.20741 0.21050 0.21101 0.21492 0.23826 0.23989 0.24544 0.26281 0.26592 0.27745 0.28353 0.29802 0.29811 0.31291 0.31304 0.32982 0.33418 0.34065 0.34871 0.35199 0.36218 0.38306 0.38559 0.39506 0.41337 0.42403 0.43223 0.43767 0.45662 0.46794 0.46799 0.47432 0.47444 0.49677 0.50037 0.50672 0.51316 0.51506 0.51742 0.51935 0.52858 0.53079 0.53617 0.53991 0.54185 0.54402 0.55371 0.57322 0.57671 0.58428 0.58851 0.60454 0.62103 0.64169 0.64912 0.65019 0.66755 0.68616 0.70741 0.71904 0.72305 0.74695 0.75657 0.76523 0.78473 0.78556 0.79586 0.79625 0.81818 0.84773 0.85977 0.86424 0.89523 0.89972 0.90007 0.93496 0.93534 0.95056 0.95487 0.95799 0.97814 1.00230 1.01079 1.02063 1.04479 1.04582 1.05200 1.06692 1.07961 1.08812 1.10517 1.10951 1.12090 1.12345 1.13807 1.14275 1.16630 1.17822 1.18188 1.21346 1.21352 1.22760 1.22905 1.24794 1.25112 1.25325 1.27113 1.28127 1.28967 1.29999 1.30871 1.31732 1.32589 1.34620 1.36510 1.36607 1.37797 1.38056 1.38869 1.39228 1.40084 1.41782 1.42888 1.44289 1.44356 1.46579 1.46732 1.49996 1.51039 1.52580 1.54430 1.55405 1.56227 1.56591 1.57768 1.58767 1.60048 1.60977 1.61696 1.63014 1.63154 1.64933 1.67769 1.70297 1.70823 1.73389 1.76231 1.77291 1.77359 1.79113 1.79301 1.81304 1.82110 1.82462 1.85848 1.86712 1.86994 1.88254 1.88637 1.94087 1.95073 1.96926 1.97566 2.00859 2.01605 2.02239 2.06842 2.08122 2.09488 2.12670 2.18610 2.21744 2.22745 2.24332 2.25092 2.27610 2.29037 2.30988 2.32510 2.33366 2.35702 2.38164 2.38474 2.42058 2.43077 2.44577 2.47286 2.48087 2.54406 2.54474 2.55839 2.57992 2.62002 2.62441 2.64054 2.64682 2.67788 2.68152 2.71514 2.73221 2.74950 2.75387 2.77448 2.79917 2.79976 2.81046 2.82418 2.83388 2.85171 2.87457 2.88768 2.90478 2.90716 2.95068 2.95836 2.98739 3.00456 3.01982 3.02482 3.03004 3.04780 3.05518 3.06061 3.07272 3.07804 3.09272 3.10454 3.12836 3.14350 3.16861 3.17359 3.17421 3.19066 3.19760 3.20632 3.21136 3.22031 3.23195 3.24005 3.24394 3.25137 3.26040 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0.26458 0.26495 0.27993 0.28580 0.29813 0.29875 0.31333 0.31346 0.33350 0.33479 0.34565 0.35069 0.35339 0.36241 0.38316 0.39158 0.39626 0.42267 0.42686 0.43292 0.43985 0.45809 0.46901 0.47023 0.47544 0.47557 0.49733 0.50143 0.50804 0.51436 0.51595 0.52039 0.52085 0.53049 0.53255 0.53691 0.54175 0.54361 0.54557 0.55567 0.57663 0.57738 0.58833 0.58964 0.60825 0.62355 0.64267 0.65189 0.65198 0.66893 0.68894 0.71074 0.71959 0.72483 0.75012 0.75771 0.76716 0.78536 0.78649 0.79805 0.79870 0.82123 0.85407 0.86187 0.86414 0.89526 0.90019 0.90207 0.93540 0.93641 0.95386 0.95576 0.95817 0.97970 1.00246 1.01382 1.02298 1.04554 1.04695 1.05400 1.06842 1.08296 1.08868 1.10641 1.11020 1.12113 1.12540 1.14021 1.14419 1.16991 1.17889 1.18255 1.21421 1.21769 1.22862 1.22990 1.24864 1.25287 1.25684 1.27324 1.28532 1.29091 1.30188 1.31025 1.31969 1.32655 1.34752 1.36625 1.36752 1.37939 1.38245 1.39078 1.39409 1.40189 1.41838 1.42963 1.44456 1.44894 1.46685 1.47187 1.50137 1.51260 1.52753 1.54548 1.55498 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3.46004 3.46980 3.50974 3.52708 3.54563 3.56206 3.56533 3.58406 3.60157 3.61552 3.61792 3.62499 3.62739 3.63705 3.64405 3.66900 3.69622 3.69678 3.70016 3.71129 3.72794 3.72886 3.75461 3.75817 3.78075 3.78388 3.80117 3.80414 3.82263 3.83491 3.84735 3.86043 3.86940 3.87405 3.88593 3.88662 3.89635 3.90736 3.93905 3.93957 3.96275 3.97827 3.97866 3.99296 4.00017 4.01356 4.01658 4.04425 4.04713 4.06140 4.08037 4.11110 4.12559 4.14411 4.14671 4.16293 4.16313 4.19005 4.20182 4.20340 4.22186 4.24236 4.26606 4.28041 4.28259 4.29757 4.30878 4.32631 4.33429 4.34854 4.36149 4.36919 4.38242 4.40740 4.40901 4.42996 4.43078 4.44582 4.45796 4.47681 4.48012 4.49537 4.52670 4.54887 4.55800 4.56393 4.59322 4.62258 4.63929 4.66249 4.69491 4.70436 4.73433 4.74891 4.76748 4.78064 4.79922 4.82502 4.83503 4.84237 4.85192 4.85612 4.87156 4.88621 4.89427 4.91078 4.92789 4.94898 4.98669 5.01897 5.02337 5.02919 5.04661 5.06085 5.07592 5.08266 5.08965 5.10044 5.11542 5.13536 5.18010 5.22289 5.23467 5.26420 5.28903 5.31386 5.33214 5.34346 5.41727 5.41985 5.43002 5.43882 5.44024 5.45129 5.47780 5.49397 5.51709 5.56053 5.56277 5.57181 5.62488 5.62547 5.63512 5.65547 5.66032 5.70024 5.72885 5.76267 5.78558 5.80338 5.80614 5.81790 5.83468 5.88961 5.90341 5.92281 6.00281 6.26677 6.38730 6.48995 6.81774 6.92588 6.99235 15.64939 22.94600 23.23498 23.38332 23.49898 23.52806 23.65605 23.65987 33.06205 33.06251 2-A. 3.7957 0.0001 0.0001 3.7957 -56.8476 -53.5401 -64.4815 0.0008 -0.0001 0.6665 1.4422 4.7496 -6.1918 0.0008 -0.0001 0.6665 56.3910 0.0034 0.0004 27.8332 0.0049 -0.0009 -4.0774 -0.0009 0.0009 0.2413 -1878.6385 -402.8134 -110.1696 0.0037 -0.0095 0.0078 1.3583 -0.0005 1.1663 -366.8130 -370.7906 -94.1689 7.7655 0.0023 0.0027 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-BERON08 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-408.3288428 S2=0.755567 S2-1=0. S2A=0.750025 RMSD=4.415e-09 Dipole=1.4933588,0.0000453,0.000056 Quadrupole=1.072213,3.531216,-4.603429,0.0006317,-0.0000804,0.4955029 PG=C01 [X(C7H12B1N2)] 0 -0.623817 0.000214 0.000101 0 0.875359 0.000208 0.000036 0 1.738874 -1.084081 -0.047989 0 3.058031 -0.677548 -0.029821 0 3.058242 0.677279 0.02969 0 1.739213 1.084231 0.047957 0 1.412416 -2.037707 -0.088375 0 3.888245 -1.376151 -0.060625 0 3.888678 1.375624 0.06039 0 1.413083 2.037958 0.088563 0 -1.568855 -1.293567 -0.073825 0 -1.288641 -2.142232 0.574729 0 -1.582262 -1.691503 -1.107966 0 -1.569271 1.293621 0.074188 0 -1.583205 1.691183 1.10847 0 -1.289032 2.142641 -0.573897 0 -2.95596 -0.716778 0.274269 0 -2.95607 0.716573 -0.274606 0 -3.79695 1.316444 0.110882 0 -3.0709 0.679878 -1.372656 0 -3.071303 -0.680149 1.372264 0 -3.796516 -1.316838 -0.111638