Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 64 65 312 (5D, 7F) def2SVP 84 84 C1[X(C10H12BN4O3)] C1[X(C10H12BN4O3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 234.94299999999993 0 2 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.8176,.5547,-.0472;-.0459,-.7382,1.397;-.2638,-1.6794,.8845;-.7427,-.442,2.1866;1.2878,-.3921,1.5584;1.5887,.4097,2.2356;-.0486,.2018,-1.2448;-.7156,1.8441,.6486;1.3708,2.0878,-.6066;2.406,2.7104,-.7797;2.3932,-.9849,.8027;3.5527,-.6575,.9137;1.9894,-1.9594,-.036;2.9905,-2.5147,-.8628;3.4496,-1.7412,-1.4968;3.7853,-2.9851,-.2649;2.4944,-3.266,-1.4885;-2.2902,-.024,-.0901;-4.0652,-1.2714,-.6412;-4.4497,-.4198,.3482;-4.6246,-2.0296,-1.1796;-5.4089,-.2911,.839;-2.7348,-1.0035,-.8867;-2.119,-1.419,-1.5811;-3.3368,.3323,.6653;-3.2603,1.0918,1.3356;.9986,.9124,-1.4474;1.6833,.7109,-2.2893;.3459,2.5146,.3929;.5574,3.4781,.8878; /usr/local/CompChem/Gaussian/g16/g16 Output=19_TS_COOMe_neutro.log chk=19_TS_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=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 11 12 1 1 12 1 14 14 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 2 7 8 18 3 4 5 6 11 27 29 10 27 29 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 2.0863 1.4663 1.4687 1.5829 1.0936 1.0939 1.3873 1.0918 1.4644 1.2817 1.2813 1.2203 1.4923 1.4938 1.2099 1.3477 1.4121 1.1005 1.1003 1.0963 1.3384 1.3389 1.3609 1.0851 1.3792 1.0851 1.3802 1.0169 1.0159 1.1037 1.1036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 27 5 5 12 11 13 13 13 15 15 16 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 13 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 7 8 18 8 18 18 3 4 5 4 5 5 6 11 11 27 29 27 29 29 12 13 13 14 15 16 17 16 17 17 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 102.8407 100.9804 97.8361 124.1795 112.1926 113.4816 97.7716 95.5205 106.3502 116.3827 117.4393 117.4408 121.354 124.3774 114.1652 115.1001 114.9842 122.2401 122.0832 115.5244 124.5064 112.813 122.6773 115.8694 110.8906 111.2255 106.4265 108.1943 109.9805 110.1277 126.3503 127.9189 105.7187 130.7154 106.2831 123.0013 130.7534 106.2732 122.9731 110.8924 120.2832 128.7821 110.8325 120.8255 128.2918 123.4605 121.7552 114.7603 123.5339 121.7427 114.7071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 7 8 8 8 18 18 18 2 8 18 2 7 18 2 2 7 7 8 8 1 1 3 3 4 4 2 2 6 6 1 1 1 1 10 10 29 29 10 10 27 27 5 12 11 11 11 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 18 18 18 18 18 18 5 5 5 5 5 5 11 11 11 11 27 27 29 29 27 27 27 27 29 29 29 29 13 13 14 14 14 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 25 3 4 5 3 4 5 3 4 5 27 27 27 29 29 29 23 25 23 25 23 25 6 11 6 11 6 11 12 13 12 13 9 28 9 30 7 28 7 28 8 30 8 30 14 14 15 16 17 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 26 -57.7527 -175.3831 63.8967 173.1108 55.4805 -65.2398 57.2355 -60.3948 178.885 -93.6673 19.3454 162.2093 94.8698 -19.0469 -161.4966 -90.0347 88.5139 17.3285 -164.1229 164.3358 -17.1157 85.0787 -91.0063 -166.795 17.12 -20.3062 163.6088 177.7465 -2.893 1.4105 -179.229 -4.8111 177.0649 4.2472 -177.3028 176.4286 -5.328 -7.9719 170.2715 -176.1061 5.3449 8.2869 -170.2622 175.913 -4.7131 -59.2025 61.2464 -178.7953 178.8884 -3.2738 0.0778 177.9156 -178.8715 3.4992 -0.0859 -177.7152 -0.0464 -179.8547 179.796 -0.0124 -0.0409 -177.6456 179.8166 2.2119 0.062 177.4681 -179.7649 -2.3589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 330 A 312 A 534 330 1297.8724497130 30 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 Berny optimization. saddle point Step number 3 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03669 0.00206 0.00237 0.00506 0.00604 0.00839 0.00886 0.01012 0.01089 0.01339 0.01356 0.01609 0.01724 0.02011 0.02115 0.02243 0.03073 0.03084 0.03326 0.03741 0.03850 0.04328 0.04644 0.05013 0.05682 0.06483 0.06796 0.07002 0.07303 0.08232 0.08433 0.08640 0.09633 0.10477 0.10563 0.10881 0.11051 0.11352 0.12484 0.12734 0.13051 0.13307 0.15999 0.17101 0.18917 0.19058 0.20395 0.21452 0.21942 0.22223 0.22627 0.24196 0.24675 0.25565 0.25725 0.25978 0.26897 0.31467 0.32007 0.33581 0.33988 0.34354 0.34398 0.35396 0.35855 0.36197 0.36897 0.36945 0.38463 0.38578 0.40209 0.40538 0.42979 0.45874 0.47018 0.47130 0.47534 0.48631 0.49402 0.60121 0.61185 0.72204 0.82932 0.89769 3.733562071e-12 0.00000000e+00 Linear search 1 2 0.00003660 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.97986 2.76441 2.76901 2.98969 2.06592 2.06637 2.61147 2.06310 2.77024 2.42465 2.42385 2.30874 2.81694 2.81983 2.28530 2.54598 2.66889 2.07951 2.07912 2.07171 2.52943 2.53038 2.57180 2.05059 2.60604 2.05061 2.60792 1.92174 1.91986 2.08545 2.08534 1.78720 1.75357 1.70005 2.17306 1.96228 1.98537 1.69012 1.64959 1.85686 2.03727 2.05560 2.05611 2.11919 2.17008 1.99244 2.00652 2.00458 2.13345 2.13076 2.01630 2.17257 1.96875 2.14181 2.02240 1.93518 1.94105 1.85741 1.88859 1.91962 1.92225 2.20484 2.23297 1.84523 2.28136 1.85505 2.14677 2.28205 1.85488 2.14626 1.93535 2.09912 2.24796 1.93427 2.10885 2.23916 2.15510 2.12411 2.00357 2.15632 2.12389 2.00271 -1.01089 -3.06401 1.11205 3.01931 0.96619 -1.14093 0.99614 -1.05697 3.11909 -1.62435 0.33296 2.85234 1.64612 -0.32752 -2.83979 -1.57394 1.54663 0.28889 -2.87373 2.87807 -0.28455 1.48903 -1.59078 -2.92372 0.27965 -0.33225 2.87112 3.11151 -0.04177 0.02769 -3.12559 -0.08179 3.09171 0.07146 -3.09637 3.08079 -0.09070 -0.13795 2.97374 -3.07488 0.09130 0.14373 -2.97327 3.07093 -0.08212 -1.03380 1.06845 -3.12104 3.12616 -0.05363 0.00180 3.10519 -3.12604 0.05758 -0.00205 -3.10161 -0.00068 -3.13930 3.13824 -0.00038 -0.00088 -3.10014 3.13829 0.03904 0.00153 3.09714 -3.13737 -0.04177 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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3.09714 -3.13737 -0.04177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000152 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.490518e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 2 7 8 18 3 4 5 6 11 27 29 10 27 29 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 2.1061 1.4629 1.4653 1.5821 1.0932 1.0935 1.3819 1.0917 1.4659 1.2831 1.2826 1.2217 1.4907 1.4922 1.2093 1.3473 1.4123 1.1004 1.1002 1.0963 1.3385 1.339 1.3609 1.0851 1.3791 1.0851 1.3801 1.0169 1.0159 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 27 5 5 12 11 13 13 13 15 15 16 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 13 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 7 8 18 8 18 18 3 4 5 4 5 5 6 11 11 27 29 27 29 29 12 13 13 14 15 16 17 16 17 17 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 102.3989 100.472 97.4055 124.5069 112.4305 113.7536 96.8366 94.5143 106.3904 116.7268 117.7771 117.8067 121.4207 124.3366 114.1583 114.9653 114.8538 122.2376 122.0836 115.5252 124.4789 112.8011 122.7164 115.8749 110.8775 111.2142 106.422 108.2084 109.9863 110.1367 126.3281 127.9399 105.7237 130.7124 106.2866 123.0008 130.7516 106.2768 122.9714 110.8871 120.2709 128.7986 110.8257 120.8284 128.2942 123.4783 121.7026 114.7964 123.5482 121.6898 114.7466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 7 8 8 8 18 18 18 2 8 18 2 7 18 2 2 7 7 8 8 1 1 3 3 4 4 2 2 6 6 1 1 1 1 10 10 29 29 10 10 27 27 5 12 11 11 11 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 18 18 18 18 18 18 5 5 5 5 5 5 11 11 11 11 27 27 29 29 27 27 27 27 29 29 29 29 13 13 14 14 14 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 3 4 5 3 4 5 3 4 5 27 27 27 29 29 29 23 25 23 25 23 25 6 11 6 11 6 11 12 13 12 13 9 28 9 30 7 28 7 28 8 30 8 30 14 14 15 16 17 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 -57.92 -175.5547 63.7158 172.9935 55.3588 -65.3708 57.0747 -60.56 178.7105 -93.0684 19.0772 163.4271 94.3158 -18.7657 -162.7079 -90.18 88.6152 16.5521 -164.6527 164.9012 -16.3035 85.3154 -91.1451 -167.5169 16.0226 -19.0364 164.5031 178.2765 -2.3935 1.5867 -179.0834 -4.6861 177.1418 4.0945 -177.4091 176.5162 -5.1967 -7.9042 170.3828 -176.1779 5.2309 8.2351 -170.3561 175.9512 -4.7052 -59.2326 61.2177 -178.8223 179.116 -3.073 0.1031 177.9141 -179.109 3.2989 -0.1174 -177.7094 -0.0391 -179.8688 179.8078 -0.0219 -0.0507 -177.6248 179.8109 2.2368 0.0879 177.4532 -179.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0225573343 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 0 234.94299999999993 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7.817498 8.293265 7.746196 2.054122 3.184483 2.162037 4.234461 2.602887 3.099424 4.014384 1.015946 0.000000 2.317466 3.446020 3.693376 4.235589 3.281173 3.756211 1.283071 2.861934 1.490660 2.378581 3.250566 3.813886 3.341132 4.002158 3.611743 4.930839 4.432358 3.681613 5.578099 5.893934 6.357268 6.913983 4.237346 3.898263 4.861072 5.093849 0.000000 3.358584 4.314049 4.407786 5.203388 4.009361 4.523497 2.086229 3.957042 2.195403 2.607026 3.583420 3.942546 3.491923 3.749246 3.115100 4.697725 4.125075 4.603148 6.305804 6.776760 6.972901 7.822272 4.946335 4.418573 5.841316 6.145580 1.103573 0.000000 2.317792 3.421242 4.252700 3.605465 3.263549 3.056017 2.859624 1.282644 1.492191 2.378217 4.072711 4.542778 4.779923 5.816908 5.596630 6.518329 6.442894 3.694329 5.909339 5.628369 6.920919 6.424865 4.851379 5.045944 4.294606 3.995449 2.523031 3.495527 0.000000 3.359377 4.280427 5.207123 4.306415 3.984690 3.495927 3.954418 2.085669 2.196129 2.604927 4.821175 5.105420 5.690658 6.696600 6.424999 7.312441 7.402428 4.621421 6.808014 6.375690 7.846393 7.066071 5.840963 6.104646 5.016846 4.530612 3.494790 4.359172 1.103515 0.000000 C10H12BN4O3(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 0 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.8242,.5699,-.0628;-.0431,-.7272,1.401;-.2701,-1.6618,.8813;-.7457,-.4133,2.1779;1.2863,-.3835,1.5572;1.5913,.419,2.2316;-.0516,.2051,-1.2502;-.7173,1.8541,.6348;1.3797,2.0798,-.6057;2.4219,2.6948,-.7734;2.3901,-.9859,.8036;3.5509,-.6664,.9167;1.9809,-1.9588,-.0338;2.9795,-2.5233,-.8576;3.4451,-1.7544,-1.4924;3.7697,-2.9979,-.2569;2.479,-3.2723,-1.4823;-2.2926,-.0182,-.0938;-4.0637,-1.2765,-.632;-4.4487,-.4208,.3538;-4.6214,-2.0402,-1.1641;-5.4069,-.2936,.847;-2.7353,-1.0043,-.8832;-2.1197,-1.4208,-1.5774;-3.3381,.3377,.6632;-3.2629,1.1015,1.3289;1.0042,.9073,-1.4462;1.6934,.6974,-2.2822;.3528,2.5157,.3852;.5688,3.4774,.8816; 0.6683661 0.3025020 0.2497029 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= 329 329 329 329 329 MxSgAt= 30 MxSgA2= 30. 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 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= 329 329 329 329 329 MxSgAt= 30 MxSgA2= 30. 1 0.7963 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9039 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 3.43D-14 1.08D-09 XBig12= 2.75D-01 1.40D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.43D-14 1.08D-09 XBig12= 9.68D-02 6.83D-02. 87 vectors produced by pass 2 Test12= 3.43D-14 1.08D-09 XBig12= 5.58D-03 1.76D-02. 87 vectors produced by pass 3 Test12= 3.43D-14 1.08D-09 XBig12= 1.51D-04 2.18D-03. 87 vectors produced by pass 4 Test12= 3.43D-14 1.08D-09 XBig12= 2.03D-06 1.68D-04. 87 vectors produced by pass 5 Test12= 3.43D-14 1.08D-09 XBig12= 2.04D-08 1.22D-05. 87 vectors produced by pass 6 Test12= 3.43D-14 1.08D-09 XBig12= 1.73D-10 1.17D-06. 74 vectors produced by pass 7 Test12= 3.43D-14 1.08D-09 XBig12= 1.57D-12 1.09D-07. 23 vectors produced by pass 8 Test12= 3.43D-14 1.08D-09 XBig12= 1.42D-14 1.27D-08. 1 vectors produced by pass 9 Test12= 3.43D-14 1.08D-09 XBig12= 5.12D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 707 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 223.664 31.652 174.645 -10.887 3.965 151.307 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 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.06505 -0.06242 0.00525 0.00659 0.08208 -0.00683 -0.02795 -0.02757 -0.02511 0.06948 -0.03196 0.04105 -0.00157 -0.00109 0.00054 0.00045 0.00001 -0.02384 -0.00079 -0.00033 -0.00013 -0.00015 0.01125 -0.00058 0.01085 -0.00056 0.02159 -0.00194 0.02064 -0.00186 93.30879 -70.16890 23.44744 29.45083 92.27796 -30.53981 -9.03018 -8.90802 -28.22941 -42.11946 -35.93240 -24.88392 0.95269 -1.22719 2.40434 2.00847 0.05232 -26.80399 -0.88936 -0.37033 -0.56208 -0.69138 3.63349 -2.60422 3.50491 -2.50854 24.27217 -8.67615 23.19926 -8.29960 33.29490 -25.03801 8.36663 10.50879 32.92707 -10.89736 -3.22219 -3.17860 -10.07295 -15.02927 -12.82157 -8.87920 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1 1 1 6 6 6 1 1 7 1 7 1 6 1 6 1 0.001208189 -0.002007376 0.002225161 -0.001190177 0.002006200 -0.002229879 -0.000000725 0.000003545 -0.000004618 -0.000003147 0.000003520 -0.000003003 -0.000008243 -0.000005600 0.000005960 -0.000001174 0.000000872 -0.000001262 -0.000009131 0.000006028 0.000008682 0.000001443 -0.000007191 -0.000001002 0.000011209 0.000004754 0.000004402 -0.000005089 -0.000002730 -0.000000135 0.000003721 0.000004606 -0.000008777 -0.000000744 -0.000001380 0.000005794 -0.000004184 0.000003234 -0.000002472 0.000001421 -0.000000728 0.000005331 -0.000000071 0.000000253 -0.000000244 0.000000344 0.000002057 0.000001174 0.000000945 -0.000000073 0.000001389 -0.000015336 -0.000008302 0.000005948 -0.000003641 -0.000005509 0.000018263 -0.000009807 0.000009312 -0.000027881 0.000004579 -0.000004290 -0.000000389 0.000002310 -0.000000524 0.000002090 0.000012079 0.000002649 -0.000016341 -0.000005093 -0.000001979 -0.000004546 0.000014669 0.000001627 0.000010587 -0.000006486 -0.000001122 0.000001448 0.000007751 -0.000006563 0.000005371 -0.000001744 0.000003166 -0.000001976 -0.000001501 0.000001271 0.000001194 -0.000002367 0.000000272 -0.000000266 0.002229879 0.000481409 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7976 open 1 1 1 -856.892427248161 -856.892429017422 -0.000001769261 -856.892429125207 -0.000000107785 -856.892429136589 -0.000000011382 -856.892429143028 -0.000000006440 -856.892429144962 -0.000000001934 -856.892429146819 -0.000000001857 -856.892429147473 -0.000000000654 -856.892429147705 -0.000000000232 -856.892429147765 -0.000000000060 -856.892429147797 -0.000000000031 -856.892429147791 0.000000000006 -856.892429148 12 0.7977 8.487938853003e+02 -4.593958981827e+03 1.590143442286e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572638018 LenY= 1572528677 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7977 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.06348 -0.05934 0.00509 0.00633 0.07630 -0.00635 -0.02894 -0.02861 -0.02700 0.07563 -0.02982 0.03822 -0.00143 -0.00102 0.00050 0.00041 0.00001 -0.02426 -0.00082 -0.00034 -0.00013 -0.00016 0.01163 -0.00060 0.01121 -0.00058 0.02300 -0.00209 0.02202 -0.00200 91.05511 -66.70788 22.76280 28.28506 85.77687 -28.38262 -9.35225 -9.24417 -30.35182 -45.84795 -33.52671 -23.17111 0.86484 -1.14169 2.23347 1.84464 0.05026 -27.27665 -0.91927 -0.37665 -0.58198 -0.71738 3.75835 -2.70281 3.62285 -2.60415 25.85394 -9.33839 24.75733 -8.93913 32.49073 -23.80303 8.12233 10.09281 30.60732 -10.12762 -3.33712 -3.29855 -10.83028 -16.35969 -11.96316 -8.26803 0.30859 -0.40738 0.79696 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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)|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)|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) 0 2-A -856.8924291 0.797664 0. 0.75123 3.598E-9 8.996E-7 6.8904311,-5.3920776,-1.4983535,-2.6813302,-3.7220165,6.7492302 C01 [X(C10H12B1N4O3)] -4.4802503 -1.8938338 -0.1753034 0.000000015 -0.000001091 -0.000000400 0.000000065 0.000001798 -0.000001049 0.000000255 0.000000009 -0.000000442 -0.000000579 -0.000000267 0.000000431 -0.000001083 -0.000000483 0.000000937 -0.000001204 0.000000481 0.000000522 -0.000000290 -0.000000648 0.000000604 -0.000001574 -0.000001038 0.000000597 -0.000001551 -0.000000429 0.000000757 0.000001229 0.000000860 0.000001412 -0.000000367 -0.000000302 0.000001339 -0.000000200 0.000000803 0.000001297 0.000000095 0.000000592 0.000000593 0.000000661 0.000000443 0.000001193 0.000000842 0.000000455 0.000001487 0.000000447 0.000000440 0.000001480 0.000001031 0.000000442 0.000000874 -0.000000954 0.000000046 -0.000001355 0.000000433 -0.000000440 -0.000001761 -0.000000161 -0.000000555 -0.000001739 0.000000701 -0.000000464 -0.000002016 -0.000000339 -0.000000707 -0.000002269 0.000000238 -0.000000299 -0.000000994 0.000000957 -0.000000104 -0.000000963 -0.000000271 -0.000000575 -0.000001380 -0.000000724 -0.000000459 -0.000001340 0.000000962 0.000001098 0.000000659 0.000000895 0.000000397 0.000000767 0.000001351 -0.000000131 0.000000330 -0.000000879 0.000000130 0.000000428 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.8249,.5687,-.0608;-.0418,-.732,1.3988;-.2673,-1.6653,.8759;-.745,-.4219,2.1767;1.287,-.3868,1.5563;1.5906,.414,2.2334;-.0516,.2091,-1.2493;-.7202,1.8506,.6412;1.3765,2.0839,-.5984;2.4178,2.7012,-.7639;2.3918,-.9848,.8008;3.5521,-.6638,.9151;1.9843,-1.9556,-.0399;2.9839,-2.5157,-.8655;3.4483,-1.7439,-1.4976;3.7748,-2.991,-.2663;2.4847,-3.2635,-1.4928;-2.2923,-.0217,-.0939;-4.0613,-1.2811,-.6364;-4.4479,-.4293,.3522;-4.6178,-2.0439,-1.1712;-5.4063,-.3053,.8457;-2.7333,-1.0059,-.8866;-2.117,-1.4191,-1.5821;-3.3385,.3299,.6642;-3.2646,1.0916,1.3325;1.0031,.9136,-1.4428;1.6927,.7077,-2.2794;.3488,2.5149,.3939;.5632,3.4752,.8935; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 84 C1[X(C10H12BN4O3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.8249,.5687,-.0608;-.0418,-.732,1.3988;-.2673,-1.6653,.8759;-.745,-.4219,2.1767;1.287,-.3868,1.5563;1.5906,.414,2.2334;-.0516,.2091,-1.2493;-.7202,1.8506,.6412;1.3765,2.0839,-.5984;2.4178,2.7012,-.7639;2.3918,-.9848,.8008;3.5521,-.6638,.9151;1.9843,-1.9556,-.0399;2.9839,-2.5157,-.8655;3.4483,-1.7439,-1.4976;3.7748,-2.991,-.2663;2.4847,-3.2635,-1.4928;-2.2923,-.0217,-.0939;-4.0613,-1.2811,-.6364;-4.4479,-.4293,.3522;-4.6178,-2.0439,-1.1712;-5.4063,-.3053,.8457;-2.7333,-1.0059,-.8866;-2.117,-1.4191,-1.5821;-3.3385,.3299,.6642;-3.2646,1.0916,1.3325;1.0031,.9136,-1.4428;1.6927,.7077,-2.2794;.3488,2.5149,.3939;.5632,3.4752,.8935; coments Redundant internal coordinates found in file. (old form). 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 11 12 1 1 12 1 14 14 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 1 0 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "19_TS_COOMe_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 2 7 8 18 3 4 5 6 11 27 29 10 27 29 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 2.1061 1.4629 1.4653 1.5821 1.0932 1.0935 1.3819 1.0917 1.4659 1.2831 1.2826 1.2217 1.4907 1.4922 1.2093 1.3473 1.4123 1.1004 1.1002 1.0963 1.3385 1.339 1.3609 1.0851 1.3791 1.0851 1.3801 1.0169 1.0159 1.1036 1.1035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 27 5 5 12 11 13 13 13 15 15 16 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 13 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 7 8 18 8 18 18 3 4 5 4 5 5 6 11 11 27 29 27 29 29 12 13 13 14 15 16 17 16 17 17 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 102.3989 100.472 97.4055 124.5069 112.4305 113.7536 96.8366 94.5143 106.3904 116.7268 117.7771 117.8067 121.4207 124.3366 114.1583 114.9653 114.8538 122.2376 122.0836 115.5252 124.4789 112.8011 122.7164 115.8749 110.8775 111.2142 106.422 108.2084 109.9863 110.1367 126.3281 127.9399 105.7237 130.7124 106.2866 123.0008 130.7516 106.2768 122.9714 110.8871 120.2709 128.7986 110.8257 120.8284 128.2942 123.4783 121.7026 114.7964 123.5482 121.6898 114.7466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 7 8 8 8 18 18 18 2 8 18 2 7 18 2 2 7 7 8 8 1 1 3 3 4 4 2 2 6 6 1 1 1 1 10 10 29 29 10 10 27 27 5 12 11 11 11 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 18 18 18 18 18 18 5 5 5 5 5 5 11 11 11 11 27 27 29 29 27 27 27 27 29 29 29 29 13 13 14 14 14 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 25 3 4 5 3 4 5 3 4 5 27 27 27 29 29 29 23 25 23 25 23 25 6 11 6 11 6 11 12 13 12 13 9 28 9 30 7 28 7 28 8 30 8 30 14 14 15 16 17 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 26 -57.92 -175.5547 63.7158 172.9935 55.3588 -65.3708 57.0747 -60.56 178.7105 -93.0684 19.0772 163.4271 94.3158 -18.7657 -162.7079 -90.18 88.6152 16.5521 -164.6527 164.9012 -16.3035 85.3154 -91.1451 -167.5169 16.0226 -19.0364 164.5031 178.2765 -2.3935 1.5867 -179.0834 -4.6861 177.1418 4.0945 -177.4091 176.5162 -5.1967 -7.9042 170.3828 -176.1779 5.2309 8.2351 -170.3561 175.9512 -4.7052 -59.2326 61.2177 -178.8223 179.116 -3.073 0.1031 177.9141 -179.109 3.2989 -0.1174 -177.7094 -0.0391 -179.8688 179.8078 -0.0219 -0.0507 -177.6248 179.8109 2.2368 0.0879 177.4532 -179.7583 -2.393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03605 0.00209 0.00238 0.00513 0.00605 0.00848 0.00895 0.01014 0.01091 0.01340 0.01394 0.01661 0.01728 0.02015 0.02117 0.02325 0.03024 0.03082 0.03307 0.03716 0.03815 0.04299 0.04644 0.05013 0.05681 0.06451 0.06735 0.07000 0.07274 0.08234 0.08431 0.08639 0.09629 0.10477 0.10565 0.10876 0.11038 0.11345 0.12446 0.12718 0.12995 0.13307 0.16064 0.17162 0.18923 0.19062 0.20625 0.21479 0.21933 0.22341 0.22675 0.24198 0.24713 0.25569 0.25738 0.26087 0.26909 0.31856 0.32310 0.33607 0.34020 0.34368 0.34409 0.35403 0.35966 0.36289 0.36904 0.36946 0.38463 0.38578 0.40199 0.40584 0.42959 0.45856 0.47006 0.47524 0.48323 0.48661 0.49405 0.60080 0.60534 0.71724 0.82020 0.90101 R1 D26 D27 D15 D12 1 0.78564 0.17985 0.17421 -0.17252 0.16936 D25 D24 A7 A8 R7 Angle between quadratic step and forces= 64.88 degrees. 1 2 0.00004301 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.97986 2.76441 2.76901 2.98969 2.06592 2.06637 2.61147 2.06310 2.77024 2.42465 2.42385 2.30874 2.81694 2.81983 2.28530 2.54598 2.66889 2.07951 2.07912 2.07171 2.52943 2.53038 2.57180 2.05059 2.60604 2.05061 2.60792 1.92174 1.91986 2.08545 2.08534 1.78720 1.75357 1.70005 2.17306 1.96228 1.98537 1.69012 1.64959 1.85686 2.03727 2.05560 2.05611 2.11919 2.17008 1.99244 2.00652 2.00458 2.13345 2.13076 2.01630 2.17257 1.96875 2.14181 2.02240 1.93518 1.94105 1.85741 1.88859 1.91962 1.92225 2.20484 2.23297 1.84523 2.28136 1.85505 2.14677 2.28205 1.85488 2.14626 1.93535 2.09912 2.24796 1.93427 2.10885 2.23916 2.15510 2.12411 2.00357 2.15632 2.12389 2.00271 -1.01089 -3.06401 1.11205 3.01931 0.96619 -1.14093 0.99614 -1.05697 3.11909 -1.62435 0.33296 2.85234 1.64612 -0.32752 -2.83979 -1.57394 1.54663 0.28889 -2.87373 2.87807 -0.28455 1.48903 -1.59078 -2.92372 0.27965 -0.33225 2.87112 3.11151 -0.04177 0.02769 -3.12559 -0.08179 3.09171 0.07146 -3.09637 3.08079 -0.09070 -0.13795 2.97374 -3.07488 0.09130 0.14373 -2.97327 3.07093 -0.08212 -1.03380 1.06845 -3.12104 3.12616 -0.05363 0.00180 3.10519 -3.12604 0.05758 -0.00205 -3.10161 -0.00068 -3.13930 3.13824 -0.00038 -0.00088 -3.10014 3.13829 0.03904 0.00153 3.09714 -3.13737 -0.04177 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.97986 2.76441 2.76901 2.98969 2.06592 2.06637 2.61146 2.06310 2.77024 2.42466 2.42385 2.30874 2.81694 2.81983 2.28530 2.54598 2.66889 2.07951 2.07912 2.07171 2.52943 2.53038 2.57180 2.05059 2.60604 2.05061 2.60792 1.92174 1.91986 2.08545 2.08534 1.78719 1.75355 1.70007 2.17306 1.96228 1.98537 1.69011 1.64958 1.85687 2.03727 2.05560 2.05611 2.11919 2.17008 1.99244 2.00652 2.00457 2.13345 2.13076 2.01630 2.17257 1.96875 2.14181 2.02240 1.93518 1.94105 1.85741 1.88859 1.91963 1.92225 2.20484 2.23297 1.84523 2.28136 1.85505 2.14677 2.28205 1.85488 2.14626 1.93535 2.09912 2.24796 1.93427 2.10885 2.23916 2.15510 2.12411 2.00358 2.15632 2.12389 2.00271 -1.01088 -3.06399 1.11207 3.01933 0.96621 -1.14091 0.99617 -1.05695 3.11911 -1.62432 0.33297 2.85235 1.64608 -0.32754 -2.83981 -1.57394 1.54663 0.28889 -2.87372 2.87807 -0.28454 1.48902 -1.59080 -2.92373 0.27963 -0.33226 2.87110 3.11153 -0.04176 0.02770 -3.12558 -0.08178 3.09171 0.07147 -3.09637 3.08077 -0.09071 -0.13797 2.97373 -3.07487 0.09131 0.14374 -2.97326 3.07095 -0.08210 -1.03377 1.06849 -3.12100 3.12617 -0.05363 0.00180 3.10518 -3.12605 0.05757 -0.00205 -3.10161 -0.00068 -3.13930 3.13824 -0.00038 -0.00089 -3.10013 3.13829 0.03904 0.00154 3.09714 -3.13737 -0.04177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000193 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.489880e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 2 5 5 7 8 9 9 9 11 11 13 14 14 14 18 18 19 19 19 20 20 23 25 27 29 2 7 8 18 3 4 5 6 11 27 29 10 27 29 12 13 14 15 16 17 23 25 20 21 23 22 25 24 26 28 30 2.1061 1.4629 1.4653 1.5821 1.0932 1.0935 1.3819 1.0917 1.4659 1.2831 1.2826 1.2217 1.4907 1.4922 1.2093 1.3473 1.4123 1.1004 1.1002 1.0963 1.3385 1.339 1.3609 1.0851 1.3791 1.0851 1.3801 1.0169 1.0159 1.1036 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 7 7 8 1 1 1 3 3 4 2 2 6 1 1 10 10 27 5 5 12 11 13 13 13 15 15 16 1 1 23 20 20 21 19 19 22 18 18 19 18 18 20 7 7 9 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 8 9 9 9 11 11 11 13 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 29 29 29 7 8 18 8 18 18 3 4 5 4 5 5 6 11 11 27 29 27 29 29 12 13 13 14 15 16 17 16 17 17 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 9 28 28 9 30 30 102.3989 100.472 97.4055 124.5069 112.4305 113.7536 96.8366 94.5143 106.3904 116.7268 117.7771 117.8067 121.4207 124.3366 114.1583 114.9653 114.8538 122.2376 122.0836 115.5252 124.4789 112.8011 122.7164 115.8749 110.8775 111.2142 106.422 108.2084 109.9863 110.1367 126.3281 127.9399 105.7237 130.7124 106.2866 123.0008 130.7516 106.2768 122.9714 110.8871 120.2709 128.7986 110.8257 120.8284 128.2942 123.4783 121.7026 114.7964 123.5482 121.6898 114.7466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 7 8 8 8 18 18 18 2 8 18 2 7 18 2 2 7 7 8 8 1 1 3 3 4 4 2 2 6 6 1 1 1 1 10 10 29 29 10 10 27 27 5 12 11 11 11 1 1 25 25 1 1 23 23 21 21 23 23 20 20 21 21 19 19 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 7 7 8 8 9 9 9 9 9 9 9 9 11 11 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 7 7 7 8 8 8 18 18 18 18 18 18 5 5 5 5 5 5 11 11 11 11 27 27 29 29 27 27 27 27 29 29 29 29 13 13 14 14 14 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 3 4 5 3 4 5 3 4 5 27 27 27 29 29 29 23 25 23 25 23 25 6 11 6 11 6 11 12 13 12 13 9 28 9 30 7 28 7 28 8 30 8 30 14 14 15 16 17 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 -57.92 -175.5547 63.7158 172.9935 55.3588 -65.3708 57.0747 -60.56 178.7105 -93.0684 19.0772 163.4271 94.3158 -18.7657 -162.7079 -90.18 88.6152 16.5521 -164.6527 164.9012 -16.3035 85.3154 -91.1451 -167.5169 16.0226 -19.0364 164.5031 178.2765 -2.3935 1.5867 -179.0834 -4.6861 177.1418 4.0945 -177.4091 176.5162 -5.1967 -7.9042 170.3828 -176.1779 5.2309 8.2351 -170.3561 175.9512 -4.7052 -59.2326 61.2177 -178.8223 179.116 -3.073 0.1031 177.9141 -179.109 3.2989 -0.1174 -177.7094 -0.0391 -179.8688 179.8078 -0.0219 -0.0507 -177.6248 179.8109 2.2368 0.0879 177.4532 -179.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 330 A 312 A 312 534 330 65 64 1298.1518168624 30 30 30 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 Grimme-D2 -0.0225917696 0.000000 2.106053 0.000000 2.485714 1.093238 0.000000 2.448196 1.093478 1.861752 0.000000 2.826253 1.381928 2.124391 2.124912 0.000000 3.334914 2.162097 3.101228 2.481367 1.091743 0.000000 1.462862 2.810418 2.841865 3.551937 3.165137 3.855899 0.000000 1.465298 2.775671 3.552703 2.742758 3.141990 3.152580 2.591468 0.000000 2.726061 3.732329 4.351094 4.298974 3.279464 3.294440 2.445082 2.446887 0.000000 3.944260 4.744922 5.381867 5.329562 4.024613 3.859952 3.541796 3.541847 1.221731 0.000000 3.674593 2.518748 2.745763 3.471261 1.465949 2.156594 3.405631 4.213022 3.522131 4.004433 0.000000 4.650777 3.627000 3.948682 4.485044 2.370374 2.597505 4.293430 4.964890 3.817578 3.927998 1.209328 0.000000 3.776710 2.769830 2.447915 3.835912 2.344131 3.307183 3.208273 4.718572 4.122939 4.732607 1.347277 2.244737 0.000000 4.966677 4.178945 3.784934 5.248191 3.643705 4.486332 4.097067 5.920732 4.879693 5.248505 2.338923 2.631122 1.412314 0.000000 5.066856 4.646996 4.409694 5.729956 3.979889 4.693420 4.015616 5.905228 4.444463 4.621632 2.641060 2.645537 2.076847 1.100432 0.000000 5.819912 4.737382 4.404648 5.744379 4.036508 4.755377 5.084147 6.668624 5.622924 5.872883 2.660166 2.619422 2.080786 1.100223 1.782717 0.000000 5.262072 4.599234 3.967153 5.654245 4.359643 5.311056 4.307033 6.401485 5.533752 6.009399 3.234389 3.700742 2.017909 1.096300 1.799309 1.800790 0.000000 1.582074 2.792370 2.782526 2.776591 3.958219 4.547848 2.531614 2.552964 4.260147 5.481645 4.865042 5.965541 4.693776 5.886728 6.155574 6.756971 5.940161 0.000000 3.771904 4.538726 4.102400 4.432758 5.849098 6.561494 4.321322 4.754251 6.394910 7.606148 6.617845 7.794403 6.112257 7.156244 7.572991 8.029083 6.893006 2.238224 0.000000 3.780524 4.538757 4.390817 4.127928 5.860048 6.380698 4.722216 4.379197 6.414341 7.627788 6.876821 8.023197 6.622322 7.814512 8.215794 8.634670 7.713395 2.238636 1.360940 0.000000 4.737543 5.409736 4.822965 5.370005 6.712012 7.495073 5.092318 5.800259 7.300594 8.495931 7.358277 8.544263 6.698835 7.622437 8.078245 8.494216 7.213595 3.264573 1.085123 2.226242 0.000000 4.751258 5.409732 5.315987 4.848920 6.731352 7.169325 5.772878 5.162296 7.334882 8.534988 7.827733 8.965827 7.624128 8.843574 9.271691 9.630277 8.745656 3.264962 2.226599 1.085137 2.777081 0.000000 2.608371 3.541556 3.102070 3.698402 4.744900 5.517892 2.966390 3.814049 5.149904 6.347610 5.395806 6.547548 4.886147 5.913262 6.255449 6.832401 5.717672 1.338517 1.379056 2.192403 2.170107 3.261350 0.000000 2.816973 3.696557 3.086121 4.123712 4.743670 5.627141 2.650989 4.193482 5.044215 6.181520 5.118233 6.240679 4.414397 5.266483 5.575466 6.238314 4.958408 2.048932 2.166433 3.186464 2.610125 4.237170 1.016940 0.000000 2.626956 3.540568 3.668556 3.094972 4.764946 5.173543 3.805274 3.027984 5.186767 6.387304 5.880791 6.966456 5.835346 7.100052 7.418603 7.905360 7.174625 1.339020 2.193063 1.380054 3.261947 2.170729 2.134485 3.097921 0.000000 2.857763 3.703585 4.097930 3.058060 4.790919 4.984383 4.215211 2.743744 5.123802 6.267012 6.048909 7.051512 6.222492 7.542398 7.817498 8.293265 7.746196 2.054122 3.184483 2.162037 4.234461 2.602887 3.099424 4.014384 1.015946 0.000000 2.317466 3.446020 3.693376 4.235589 3.281173 3.756211 1.283071 2.861934 1.490660 2.378581 3.250566 3.813886 3.341132 4.002158 3.611743 4.930839 4.432358 3.681613 5.578099 5.893934 6.357268 6.913983 4.237346 3.898263 4.861072 5.093849 0.000000 3.358584 4.314049 4.407786 5.203388 4.009361 4.523497 2.086229 3.957042 2.195403 2.607026 3.583420 3.942546 3.491923 3.749246 3.115100 4.697725 4.125075 4.603148 6.305804 6.776760 6.972901 7.822272 4.946335 4.418573 5.841316 6.145580 1.103573 0.000000 2.317792 3.421242 4.252700 3.605465 3.263549 3.056017 2.859624 1.282644 1.492191 2.378217 4.072711 4.542778 4.779923 5.816908 5.596630 6.518329 6.442894 3.694329 5.909339 5.628369 6.920919 6.424865 4.851379 5.045944 4.294606 3.995449 2.523031 3.495527 0.000000 3.359377 4.280427 5.207123 4.306415 3.984690 3.495927 3.954418 2.085669 2.196129 2.604927 4.821175 5.105420 5.690658 6.696600 6.424999 7.312441 7.402428 4.621421 6.808014 6.375690 7.846393 7.066071 5.840963 6.104646 5.016846 4.530612 3.494790 4.359172 1.103515 0.000000 C10H12BN4O3(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 0 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.8242,.5699,-.0628;-.0431,-.7272,1.401;-.2701,-1.6618,.8813;-.7457,-.4133,2.1779;1.2863,-.3835,1.5572;1.5913,.419,2.2316;-.0516,.2051,-1.2502;-.7173,1.8541,.6348;1.3797,2.0798,-.6057;2.4219,2.6948,-.7734;2.3901,-.9859,.8036;3.5509,-.6664,.9167;1.9809,-1.9588,-.0338;2.9795,-2.5233,-.8576;3.4451,-1.7544,-1.4924;3.7697,-2.9979,-.2569;2.479,-3.2723,-1.4823;-2.2926,-.0182,-.0938;-4.0637,-1.2765,-.632;-4.4487,-.4208,.3538;-4.6214,-2.0402,-1.1641;-5.4069,-.2936,.847;-2.7353,-1.0043,-.8832;-2.1197,-1.4208,-1.5774;-3.3381,.3377,.6632;-3.2629,1.1015,1.3289;1.0042,.9073,-1.4462;1.6934,.6974,-2.2822;.3528,2.5157,.3852;.5688,3.4774,.8816; 0.6683661 0.3025020 0.2497029 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 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= 329 329 329 329 329 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -856.892429147785 -856.892429148 1 0.7977 8.487938852859e+02 -4.593958980133e+03 1.590143440606e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572638018 LenY= 1572528677 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7977 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9039 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.43D-14 1.08D-09 XBig12= 2.33D+02 7.12D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.43D-14 1.08D-09 XBig12= 4.87D+01 1.62D+00. 90 vectors produced by pass 2 Test12= 3.43D-14 1.08D-09 XBig12= 2.65D+00 3.23D-01. 90 vectors produced by pass 3 Test12= 3.43D-14 1.08D-09 XBig12= 6.56D-02 4.00D-02. 90 vectors produced by pass 4 Test12= 3.43D-14 1.08D-09 XBig12= 8.52D-04 3.49D-03. 90 vectors produced by pass 5 Test12= 3.43D-14 1.08D-09 XBig12= 1.11D-05 4.96D-04. 90 vectors produced by pass 6 Test12= 3.43D-14 1.08D-09 XBig12= 1.09D-07 2.85D-05. 75 vectors produced by pass 7 Test12= 3.43D-14 1.08D-09 XBig12= 9.00D-10 2.58D-06. 23 vectors produced by pass 8 Test12= 3.43D-14 1.08D-09 XBig12= 8.07D-12 2.80D-07. 3 vectors produced by pass 9 Test12= 3.43D-14 1.08D-09 XBig12= 6.94D-14 2.15D-08. 1 vectors produced by pass 10 Test12= 3.43D-14 1.08D-09 XBig12= 7.92D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 732 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.162 18.606 163.768 -6.144 -2.755 128.091 225.236 32.019 174.505 -11.050 4.660 151.015 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 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.06348 -0.05934 0.00509 0.00633 0.07630 -0.00635 -0.02895 -0.02861 -0.02700 0.07563 -0.02982 0.03822 -0.00143 -0.00102 0.00050 0.00041 0.00001 -0.02426 -0.00082 -0.00034 -0.00013 -0.00016 0.01163 -0.00060 0.01121 -0.00058 0.02300 -0.00209 0.02202 -0.00200 91.05515 -66.70792 22.76280 28.28505 85.77699 -28.38267 -9.35230 -9.24421 -30.35201 -45.84804 -33.52675 -23.17114 0.86484 -1.14170 2.23348 1.84464 0.05026 -27.27661 -0.91925 -0.37666 -0.58199 -0.71738 3.75833 -2.70280 3.62283 -2.60414 25.85408 -9.33842 24.75743 -8.93914 32.49074 -23.80304 8.12233 10.09281 30.60736 -10.12764 -3.33713 -3.29856 -10.83035 -16.35972 -11.96318 -8.26804 0.30860 -0.40739 0.79696 0.65821 0.01794 -9.73297 -0.32801 -0.13440 -0.20767 -0.25598 1.34107 -0.96443 1.29272 -0.92922 9.22538 -3.33218 8.83407 -3.18971 30.37273 -22.25137 7.59285 9.43488 28.61212 -9.46744 -3.11959 -3.08354 -10.12434 -15.29326 -11.18332 -7.72906 0.28848 -0.38083 0.74501 0.61531 0.01677 -9.09850 -0.30663 -0.12564 -0.19413 -0.23929 1.25364 -0.90156 1.20845 -0.86865 8.62399 -3.11496 8.25819 -2.98178 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 -0.028879 0.060556 0.007065 0.004533 -0.227959 -0.029079 0.028932 0.031533 0.022641 -0.172972 0.016834 -0.203700 -0.024682 -0.001576 -0.000794 -0.000572 -0.000977 -0.002357 -0.002402 -0.003105 0.000268 0.001587 -0.031677 -0.000068 -0.030938 -0.001209 -0.012033 -0.002331 -0.022963 -0.007016 0.005472 -0.019791 -0.005620 0.000793 0.074581 0.018922 -0.018388 -0.011072 -0.004463 0.018760 -0.007421 0.067696 0.014968 0.001405 0.000056 0.001499 0.001018 0.004592 0.001364 0.001876 0.000187 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ES64L-G16RevC.02 84 C1[X(C10H12BN4O3)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 234.94299999999993 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wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 11 12 1 1 12 1 14 14 12 16 12 16 16 12 1 1 1 12 12 12 1 1 14 1 14 1 12 1 12 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 3 0 1 1 0 1 2 2 0 0 0 0 0 0 1 1 1 0 0 0 1 1 2 1 2 1 0 1 0 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "19_TS_COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 828 A 726 A 726 1122 828 65 64 1298.1518168624 30 30 30 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 Grimme-D2 -0.0225917696 0.000000 2.106053 0.000000 2.485714 1.093238 0.000000 2.448196 1.093478 1.861752 0.000000 2.826253 1.381928 2.124391 2.124912 0.000000 3.334914 2.162097 3.101228 2.481367 1.091743 0.000000 1.462862 2.810418 2.841865 3.551937 3.165137 3.855899 0.000000 1.465298 2.775671 3.552703 2.742758 3.141990 3.152580 2.591468 0.000000 2.726061 3.732329 4.351094 4.298974 3.279464 3.294440 2.445082 2.446887 0.000000 3.944260 4.744922 5.381867 5.329562 4.024613 3.859952 3.541796 3.541847 1.221731 0.000000 3.674593 2.518748 2.745763 3.471261 1.465949 2.156594 3.405631 4.213022 3.522131 4.004433 0.000000 4.650777 3.627000 3.948682 4.485044 2.370374 2.597505 4.293430 4.964890 3.817578 3.927998 1.209328 0.000000 3.776710 2.769830 2.447915 3.835912 2.344131 3.307183 3.208273 4.718572 4.122939 4.732607 1.347277 2.244737 0.000000 4.966677 4.178945 3.784934 5.248191 3.643705 4.486332 4.097067 5.920732 4.879693 5.248505 2.338923 2.631122 1.412314 0.000000 5.066856 4.646996 4.409694 5.729956 3.979889 4.693420 4.015616 5.905228 4.444463 4.621632 2.641060 2.645537 2.076847 1.100432 0.000000 5.819912 4.737382 4.404648 5.744379 4.036508 4.755377 5.084147 6.668624 5.622924 5.872883 2.660166 2.619422 2.080786 1.100223 1.782717 0.000000 5.262072 4.599234 3.967153 5.654245 4.359643 5.311056 4.307033 6.401485 5.533752 6.009399 3.234389 3.700742 2.017909 1.096300 1.799309 1.800790 0.000000 1.582074 2.792370 2.782526 2.776591 3.958219 4.547848 2.531614 2.552964 4.260147 5.481645 4.865042 5.965541 4.693776 5.886728 6.155574 6.756971 5.940161 0.000000 3.771904 4.538726 4.102400 4.432758 5.849098 6.561494 4.321322 4.754251 6.394910 7.606148 6.617845 7.794403 6.112257 7.156244 7.572991 8.029083 6.893006 2.238224 0.000000 3.780524 4.538757 4.390817 4.127928 5.860048 6.380698 4.722216 4.379197 6.414341 7.627788 6.876821 8.023197 6.622322 7.814512 8.215794 8.634670 7.713395 2.238636 1.360940 0.000000 4.737543 5.409736 4.822965 5.370005 6.712012 7.495073 5.092318 5.800259 7.300594 8.495931 7.358277 8.544263 6.698835 7.622437 8.078245 8.494216 7.213595 3.264573 1.085123 2.226242 0.000000 4.751258 5.409732 5.315987 4.848920 6.731352 7.169325 5.772878 5.162296 7.334882 8.534988 7.827733 8.965827 7.624128 8.843574 9.271691 9.630277 8.745656 3.264962 2.226599 1.085137 2.777081 0.000000 2.608371 3.541556 3.102070 3.698402 4.744900 5.517892 2.966390 3.814049 5.149904 6.347610 5.395806 6.547548 4.886147 5.913262 6.255449 6.832401 5.717672 1.338517 1.379056 2.192403 2.170107 3.261350 0.000000 2.816973 3.696557 3.086121 4.123712 4.743670 5.627141 2.650989 4.193482 5.044215 6.181520 5.118233 6.240679 4.414397 5.266483 5.575466 6.238314 4.958408 2.048932 2.166433 3.186464 2.610125 4.237170 1.016940 0.000000 2.626956 3.540568 3.668556 3.094972 4.764946 5.173543 3.805274 3.027984 5.186767 6.387304 5.880791 6.966456 5.835346 7.100052 7.418603 7.905360 7.174625 1.339020 2.193063 1.380054 3.261947 2.170729 2.134485 3.097921 0.000000 2.857763 3.703585 4.097930 3.058060 4.790919 4.984383 4.215211 2.743744 5.123802 6.267012 6.048909 7.051512 6.222492 7.542398 7.817498 8.293265 7.746196 2.054122 3.184483 2.162037 4.234461 2.602887 3.099424 4.014384 1.015946 0.000000 2.317466 3.446020 3.693376 4.235589 3.281173 3.756211 1.283071 2.861934 1.490660 2.378581 3.250566 3.813886 3.341132 4.002158 3.611743 4.930839 4.432358 3.681613 5.578099 5.893934 6.357268 6.913983 4.237346 3.898263 4.861072 5.093849 0.000000 3.358584 4.314049 4.407786 5.203388 4.009361 4.523497 2.086229 3.957042 2.195403 2.607026 3.583420 3.942546 3.491923 3.749246 3.115100 4.697725 4.125075 4.603148 6.305804 6.776760 6.972901 7.822272 4.946335 4.418573 5.841316 6.145580 1.103573 0.000000 2.317792 3.421242 4.252700 3.605465 3.263549 3.056017 2.859624 1.282644 1.492191 2.378217 4.072711 4.542778 4.779923 5.816908 5.596630 6.518329 6.442894 3.694329 5.909339 5.628369 6.920919 6.424865 4.851379 5.045944 4.294606 3.995449 2.523031 3.495527 0.000000 3.359377 4.280427 5.207123 4.306415 3.984690 3.495927 3.954418 2.085669 2.196129 2.604927 4.821175 5.105420 5.690658 6.696600 6.424999 7.312441 7.402428 4.621421 6.808014 6.375690 7.846393 7.066071 5.840963 6.104646 5.016846 4.530612 3.494790 4.359172 1.103515 0.000000 C10H12BN4O3(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 0 234.94299999999993 AuxInfo=1/0/N:19,20,27,29,9,18,1,23,25,7,8,10;2,14,5,11,12,13/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,3.3,4.3,5.1/rA:30nBC3HHC3HN2N2C3O1C3O1OCHHHC3C3C3HHNHNHC3HC3H/rB:;s2;s2;s2;s5;s1;s1;;s9;s5;s11;s11;s13;s14;s14;s14;s1;;s19;s19;s20;s18s19;s23;s18s20;s25;s7s9;s27;s8s9;s29;/rC:-.8242,.5699,-.0628;-.0431,-.7272,1.401;-.2701,-1.6618,.8813;-.7457,-.4133,2.1779;1.2863,-.3835,1.5572;1.5913,.419,2.2316;-.0516,.2051,-1.2502;-.7173,1.8541,.6348;1.3797,2.0798,-.6057;2.4219,2.6948,-.7734;2.3901,-.9859,.8036;3.5509,-.6664,.9167;1.9809,-1.9588,-.0338;2.9795,-2.5233,-.8576;3.4451,-1.7544,-1.4924;3.7697,-2.9979,-.2569;2.479,-3.2723,-1.4823;-2.2926,-.0182,-.0938;-4.0637,-1.2765,-.632;-4.4487,-.4208,.3538;-4.6214,-2.0402,-1.1641;-5.4069,-.2936,.847;-2.7353,-1.0043,-.8832;-2.1197,-1.4208,-1.5774;-3.3381,.3377,.6632;-3.2629,1.1015,1.3289;1.0042,.9073,-1.4462;1.6934,.6974,-2.2822;.3528,2.5157,.3852;.5688,3.4774,.8816; 0.6683661 0.3025020 0.2497029 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 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= 821 821 821 821 821 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -857.396821845320 -857.505173569016 -0.108351723696 -857.840287886212 -0.335114317196 -857.841135883764 -0.000847997552 -857.841188404524 -0.000052520760 -857.841213714800 -0.000025310277 -857.841215429660 -0.000001714860 -857.841216234271 -0.000000804611 -857.841216520689 -0.000000286418 -857.841216658175 -0.000000137486 -857.841216720605 -0.000000062430 -857.841216734856 -0.000000014251 -857.841216737874 -0.000000003018 -857.841216738704 -0.000000000830 -857.841216739078 -0.000000000374 -857.841216739127 -0.000000000049 -857.841216739 16 0.7957 8.537157462698e+02 -4.600412843320e+03 1.590726655218e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571475146 LenY= 1570788734 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7957 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 B C H H C H N N C O C O O C H H H C C C H H N H N H C H C H 11 13 1 1 13 1 14 14 13 17 13 17 17 13 1 1 1 13 13 13 1 1 14 1 14 1 13 1 13 1 0.03494 -0.03586 0.00534 0.00668 0.02432 -0.00619 -0.01481 -0.01474 -0.01660 0.02371 -0.02094 0.01195 -0.00287 -0.00078 0.00054 0.00046 0.00001 -0.01799 -0.00116 -0.00094 -0.00014 -0.00018 0.00514 -0.00059 0.00496 -0.00057 0.00716 -0.00203 0.00690 -0.00195 50.11957 -40.31599 23.86686 29.84598 27.33631 -27.66916 -4.78521 -4.76333 -18.65815 -14.37253 -23.54306 -7.24538 1.74103 -0.87217 2.42006 2.07091 0.02454 -20.22014 -1.30655 -1.05313 -0.64717 -0.79310 1.66089 -2.64708 1.60255 -2.54251 8.04802 -9.08777 7.75167 -8.73206 17.88391 -14.38575 8.51629 10.64979 9.75428 -9.87304 -1.70748 -1.69967 -6.65769 -5.12848 -8.40075 -2.58533 0.62124 -0.31121 0.86354 0.73895 0.00875 -7.21505 -0.46621 -0.37578 -0.23093 -0.28300 0.59265 -0.94454 0.57183 -0.90723 2.87173 -3.24274 2.76599 -3.11582 16.71809 -13.44797 7.96113 9.95555 9.11841 -9.22944 -1.59617 -1.58888 -6.22369 -4.79416 -7.85312 -2.41680 0.58074 -0.29093 0.80725 0.69078 0.00818 -6.74471 -0.43582 -0.35129 -0.21587 -0.26455 0.55401 -0.88297 0.53455 -0.84809 2.68453 -3.03135 2.58568 -2.91270 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 -0.031095 0.061580 0.007016 0.004339 -0.233573 -0.029362 0.031007 0.031095 0.021007 -0.179241 0.014345 -0.206574 -0.028868 -0.001546 -0.000726 -0.000488 -0.001004 -0.002137 -0.002597 -0.003409 0.000187 0.001541 -0.033248 -0.000041 -0.032569 -0.001099 -0.011486 -0.002414 -0.022888 -0.007098 0.006407 -0.019825 -0.005506 0.001120 0.075847 0.018837 -0.016935 -0.015810 -0.004583 0.017024 -0.006424 0.067160 0.016916 0.001350 0.000004 0.001460 0.001031 0.004823 0.001429 0.002073 0.000208 -0.000930 0.020472 -0.000500 0.011867 0.000144 0.005761 -0.004992 -0.018710 0.007825 0.024687 -0.041755 -0.001511 -0.005459 0.157726 0.010525 -0.014072 -0.015285 -0.016424 0.162217 -0.007921 0.139414 0.011952 0.000197 0.000722 -0.000972 -0.000026 -0.002686 0.001168 0.001336 -0.000395 -0.000611 0.012776 0.000541 0.020702 0.000954 0.005725 0.007406 0.041598 -0.000727 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 -0.055238 0.047222 0.001911 0.003352 -0.074724 0.006422 0.038758 0.033728 0.022570 -0.330364 -0.001675 -0.050393 -0.013416 -0.001080 -0.001242 -0.001568 -0.000562 0.009504 -0.000962 -0.001975 0.001107 -0.000190 -0.021692 -0.001272 -0.018320 -0.000519 -0.074757 -0.005150 -0.051697 -0.001492 0.064044 -0.044172 -0.000639 0.003289 0.080788 0.011587 -0.023166 -0.031645 -0.014868 0.379717 -0.005967 0.056261 0.009172 -0.000189 -0.001204 -0.000545 -0.000299 -0.011349 0.002069 0.002233 0.000790 -0.000939 0.023063 -0.001295 0.019760 -0.000274 0.068065 -0.005513 0.074974 0.002663 -0.092412 0.089127 -0.003484 -0.001907 -0.356811 0.011337 0.051649 0.047261 0.018124 -0.507573 0.012654 -0.317077 -0.038403 0.001348 0.001720 0.001410 0.001460 0.003369 -0.005865 -0.007898 0.000601 -0.000186 -0.060150 0.002367 -0.059144 0.002786 -0.075557 0.001534 -0.069740 0.005468 -0.2386 0.6425 0.7282 0.8725 0.4711 -0.1298 0.4264 -0.6044 0.6729 -0.0778 -0.0704 0.1483 -13.325 -12.061 25.386 -4.755 -4.304 9.058 -4.445 -4.023 8.468 1 B 11 0.303 -0.6383 0.7077 -0.2184 0.6763 0.7035 0.9276 0.3677 -0.0655 -0.1411 0.0576 0.0834 -18.929 7.734 11.194 -6.754 2.76 3.994 -6.314 2.58 3.734 2 C 13 -0.0923 0.87 0.4843 0.2091 -0.4586 0.8637 0.9735 0.181 -0.1396 -0.0076 2.0E-4 0.0075 -4.081 0.098 3.982 -1.456 0.035 1.421 -1.361 0.033 1.328 3 H 1 -0.3397 0.3293 0.881 -0.3557 0.8221 -0.4445 0.8707 0.4644 0.1621 -0.0074 7.0E-4 0.0067 -3.969 0.374 3.596 -1.416 0.133 1.283 -1.324 0.125 1.199 4 H 1 0.9622 0.2688 0.0445 -0.2276 0.7031 0.6737 0.1498 -0.6584 0.7376 -0.2507 -0.2419 0.4926 -33.643 -32.46 66.104 -12.005 -11.583 23.587 -11.222 -10.828 22.05 5 C 13 0.968 -0.0674 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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)|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) GINC-NODO01 BPR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-857.8412167 S2=0.795671 S2-1=0. S2A=0.751124 RMSD=6.867e-09 Dipole=-4.5713598,-1.9037409,-0.1533046 Quadrupole=6.4161055,-5.2722878,-1.1438177,-2.5824618,-3.7787559,6.942633 PG=C01 [X(C10H12B1N4O3)] 0 -0.8249017586 0.568672512 -0.0607605641 0 -0.041823925 -0.732022625 1.3988416682 0 -0.2672512669 -1.6652507115 0.8759298163 0 -0.7450363755 -0.4218938527 2.1766630229 0 1.2869878045 -0.3867651933 1.5562640652 0 1.590606449 0.414011032 2.233372913 0 -0.0516035546 0.2090598214 -1.2493122728 0 -0.7201905342 1.8506325917 0.6411740223 0 1.3765453112 2.0839252667 -0.5983935482 0 2.4177916142 2.7012066714 -0.7639139314 0 2.3917971032 -0.9847891772 0.800770918 0 3.5521276038 -0.6638029887 0.9151221567 0 1.9842612684 -1.9555511351 -0.0398780564 0 2.9839120626 -2.5156891714 -0.8654541167 0 3.4483067564 -1.7439213226 -1.4976420043 0 3.7748424412 -2.9910297992 -0.2663117083 0 2.4847146506 -3.2634534388 -1.4927694431 0 -2.2923041239 -0.0217455397 -0.0938655041 0 -4.061305739 -1.2810707162 -0.6364343452 0 -4.4478591488 -0.4293491794 0.3521531458 0 -4.617763733 -2.0438886972 -1.1711820321 0 -5.4062620107 -0.3053356975 0.8457178256 0 -2.7333345154 -1.0059486479 -0.8866235531 0 -2.1170495596 -1.4191110024 -1.5820784719 0 -3.3385212058 0.329941443 0.6642377933 0 -3.264625983 1.0916219874 1.3324651085 0 1.0030983353 0.9136410632 -1.4428101753 0 1.692693144 0.7077070052 -2.27942494 0 0.3488320434 2.5148897743 0.3939318493 0 0.5632178463 3.4751907274 0.893538362