Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 72 73 355 (5D, 7F) def2SVP 99 99 C1[X(C10H15B2N4O4)] C1[X(C10H15B2N4O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 261.7534 0 2 AuxInfo=1/0/N:2,3,10,11,1,34,12,6,8,31,30;22,26,14,16,17,18,19,21,20/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3B4HC3HC3C3O1O1OOCHHHCHHHN2N2HHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s1;s12;;s14;s14;s14;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s11s12;s10s12;s10;s11;s10s11;s34;/rC:-2.3395,.5122,.1103;-4.2656,-.6036,.2377;-4.5072,.6748,.6402;-4.9311,-1.4571,.1577;-5.4206,1.1561,.974;-2.9287,-.6718,-.0832;-2.3626,-1.5065,-.3174;-3.2998,1.3349,.5498;-3.0814,2.292,.8116;.8437,1.1277,-1.7213;.4899,2.8755,.0815;-.784,.8821,-.0219;-.2689,.0376,.8232;.5251,-1.5059,1.1935;-.1263,-1.7873,2.0219;1.8207,-.9247,1.5987;.2087,-2.1413,-.0872;2.2607,-1.0184,2.7187;-.9155,-2.5324,-.3705;1.2309,-2.2527,-.9172;2.4195,-.232,.6258;3.6522,.3903,.9508;3.9353,.9774,.0703;3.5377,1.0485,1.8239;4.4198,-.3641,1.1769;.9228,-2.6326,-2.2494;1.8755,-2.6398,-2.7898;.4589,-3.6285,-2.2782;.2354,-1.8926,-2.6852;-.5289,2.2569,.5261;-.1671,.4672,-1.329;1.4113,.8481,-2.6272;.779,3.8745,.4548;1.379,2.3243,-.9939;2.4282,2.7995,-1.2502; /usr/local/CompChem/Gaussian/g16/g16 Output=15_TS_2COOMe_neutro.log chk=15_TS_2COOMe_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 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 12 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 1 1 11 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 1 1 2 1 2 1 0 0 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 1 1 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 12 13 14 14 14 16 16 17 17 20 21 22 22 22 26 26 26 34 6 8 12 3 4 6 5 8 7 19 9 31 32 34 30 33 34 13 30 31 14 15 16 17 18 21 19 20 26 22 23 24 25 27 28 29 35 1.3366 1.3388 1.6044 1.3618 1.0853 1.3765 1.0851 1.379 1.0354 1.7746 1.016 1.2695 1.105 1.4991 1.2721 1.1049 1.5003 1.301 1.5018 1.5037 1.7748 1.0908 1.4767 1.4643 1.207 1.336 1.2235 1.3215 1.4192 1.4186 1.0955 1.0994 1.0997 1.0953 1.0991 1.1 1.18 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 31 31 32 30 30 33 1 1 1 13 13 30 12 13 13 13 15 15 16 14 14 18 14 14 19 7 17 16 21 21 21 23 23 24 20 20 20 27 27 28 11 10 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 13 14 14 14 14 14 14 16 16 16 17 17 17 19 20 21 22 22 22 22 22 22 26 26 26 26 26 26 30 31 34 34 34 8 12 12 4 6 6 5 8 8 2 7 7 19 3 9 9 32 34 34 33 34 34 13 30 31 30 31 31 14 15 16 17 16 17 17 18 21 21 19 20 20 17 26 22 23 24 25 24 25 25 27 28 29 28 29 29 12 12 11 35 35 106.0007 128.3001 125.5091 130.6317 106.724 122.6442 131.0507 105.9388 123.0104 110.5191 120.3825 128.5888 156.7314 110.8171 120.6135 128.4846 122.0448 123.3446 114.6027 122.0819 123.1235 114.79 100.4087 110.2255 113.937 106.8553 102.8914 120.0045 151.3015 96.6444 96.1698 95.6381 114.6462 115.0424 126.9009 122.953 113.4211 123.5435 122.6699 114.7535 122.5755 123.8852 116.3701 116.7516 105.9935 110.7331 110.6557 110.1395 110.6448 108.6684 106.0251 111.025 109.1183 110.3798 110.6433 109.5978 116.9801 116.8471 115.4296 122.2494 122.321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 8 8 12 12 6 6 12 12 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 32 34 31 31 32 32 33 34 30 30 33 33 1 30 31 1 13 31 1 13 30 12 12 12 13 13 15 15 17 17 13 13 15 15 16 16 14 18 14 20 14 19 17 17 17 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 17 17 17 17 20 20 20 21 21 21 6 6 6 6 8 8 8 8 12 12 12 12 12 12 3 3 3 3 6 6 6 6 8 8 8 8 7 7 19 31 31 34 34 34 34 30 30 34 34 34 34 13 13 13 30 30 30 31 31 31 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 21 21 19 19 20 20 26 26 26 22 22 22 2 7 2 7 3 9 3 9 13 30 31 13 30 31 5 8 5 8 1 7 1 7 1 9 1 9 19 19 17 12 12 11 35 11 35 12 12 10 35 10 35 14 14 14 11 11 11 10 10 10 15 16 17 18 21 18 21 18 21 19 20 19 20 19 20 22 22 7 7 26 26 27 28 29 23 24 25 -0.1831 -172.6747 174.97 2.4785 0.1044 177.0311 -175.2232 1.7034 -57.1738 -169.6225 52.0782 117.1 4.6512 -133.648 -0.3651 179.7591 179.7545 -0.1213 0.1936 171.9015 -179.6986 -7.9907 0.0125 -176.6081 -179.8758 3.5036 25.4596 -145.5324 -12.7996 175.1387 -3.7808 -11.9271 168.0729 169.0802 -10.9198 -177.5644 3.2483 12.2229 -167.7771 -167.0186 12.9814 96.9971 -147.9831 -20.7278 -155.4392 96.3323 -20.0363 154.1886 -98.0906 20.3109 -132.6066 111.6161 -16.5205 116.0034 -60.8014 15.7708 -161.034 -142.1824 41.0128 -73.748 105.8755 26.2991 -154.0774 -175.8222 3.8014 178.2313 1.4482 54.9011 -124.6932 -168.8029 10.821 178.1297 -61.9655 58.9352 -174.8615 -55.4245 65.1372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 375 A 355 A 605 375 1591.9157885956 35 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 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01528 0.00084 0.00133 0.00221 0.00291 0.00326 0.00436 0.00593 0.00750 0.00956 0.00993 0.01161 0.01286 0.01366 0.01504 0.01574 0.01712 0.01919 0.02032 0.02239 0.02477 0.02737 0.02873 0.03405 0.03692 0.03788 0.04048 0.04557 0.04929 0.05280 0.05638 0.06109 0.06628 0.08178 0.08264 0.08363 0.08449 0.08641 0.09030 0.09950 0.10519 0.10798 0.11086 0.11839 0.12330 0.12601 0.13321 0.13419 0.14086 0.15019 0.15865 0.16830 0.17638 0.18054 0.18990 0.19033 0.19212 0.19310 0.20847 0.22419 0.23876 0.24686 0.24713 0.24991 0.25325 0.25887 0.26821 0.27231 0.27969 0.31028 0.32184 0.32774 0.33762 0.34514 0.34539 0.34644 0.34721 0.35532 0.35649 0.35775 0.36978 0.37153 0.38424 0.38577 0.39610 0.39732 0.40619 0.41632 0.42697 0.46043 0.47268 0.48680 0.48925 0.52900 0.60051 0.67353 0.77445 0.82413 0.91816 1.623068867e-12 0.00000000e+00 Linear search 1 2 0.00014437 0.00000003 0.00000003 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 R32 R33 R34 R35 R36 R37 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.52622 2.52890 3.03671 2.57387 2.05083 2.60219 2.05046 2.60493 1.95364 3.37542 1.92232 2.42831 2.09389 2.96227 2.43281 2.09363 2.96562 2.44426 2.83422 2.83760 3.44833 2.06074 2.78463 2.76734 2.28222 2.52714 2.31127 2.49638 2.68179 2.67684 2.07069 2.07842 2.07803 2.06992 2.07712 2.07899 2.28855 1.85012 2.25872 2.17103 2.28013 1.86251 2.14055 2.28641 1.84887 2.14790 1.92834 2.10209 2.24277 2.71583 1.93493 2.08933 2.25699 2.04755 2.11160 2.12263 2.04988 2.11455 2.11865 1.74778 1.89856 1.97987 1.86312 1.79368 2.13210 2.61359 1.67412 1.65061 1.67308 1.99765 2.00769 2.23093 2.14263 1.98880 2.15057 2.13610 2.00569 2.14140 2.15428 2.02789 2.02747 1.85178 1.93438 1.93610 1.92221 1.92501 1.89449 1.85057 1.93816 1.90026 1.92650 1.93238 1.91512 2.05397 2.05902 2.00608 2.13794 2.13913 -0.00497 -3.00760 3.05096 0.04833 0.00320 3.08409 -3.05821 0.02268 -1.04140 -2.99124 0.85754 2.00036 0.05053 -2.38388 -0.00645 3.13770 3.13629 -0.00274 0.00490 2.99330 -3.13566 -0.14726 -0.00024 -3.07368 -3.13953 0.07022 0.50953 -2.46549 -0.29347 3.08659 0.00098 -0.29343 2.83953 2.90657 -0.24365 -3.12660 0.03028 0.27642 -2.85654 -2.84929 0.30094 1.59858 -2.70736 -0.44443 -2.71805 1.69328 -0.35766 2.66971 -1.74321 0.34147 -2.20689 2.06560 -0.18241 1.96484 -1.12592 0.24343 -2.84733 -2.55459 0.63784 -1.33471 1.80815 0.39917 -2.74116 -3.08766 0.05520 3.11152 0.02102 0.99123 -2.15172 -2.93336 0.20950 3.10344 -1.08672 1.02373 3.13134 -1.06533 1.04052 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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-0.00003 -0.00003 0.00011 0.00011 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00035 -0.00034 -0.00035 2.52622 2.52890 3.03671 2.57387 2.05083 2.60219 2.05046 2.60493 1.95364 3.37541 1.92232 2.42831 2.09390 2.96226 2.43281 2.09363 2.96561 2.44425 2.83421 2.83760 3.44833 2.06074 2.78463 2.76733 2.28222 2.52714 2.31127 2.49637 2.68179 2.67683 2.07069 2.07842 2.07803 2.06992 2.07712 2.07899 2.28856 1.85012 2.25870 2.17105 2.28013 1.86250 2.14055 2.28641 1.84887 2.14790 1.92834 2.10209 2.24277 2.71581 1.93493 2.08936 2.25697 2.04754 2.11160 2.12264 2.04988 2.11455 2.11866 1.74777 1.89857 1.97987 1.86311 1.79368 2.13210 2.61358 1.67411 1.65056 1.67309 1.99765 2.00769 2.23095 2.14263 1.98881 2.15056 2.13609 2.00570 2.14140 2.15427 2.02788 2.02744 1.85179 1.93438 1.93610 1.92221 1.92500 1.89448 1.85057 1.93817 1.90026 1.92650 1.93238 1.91512 2.05397 2.05902 2.00609 2.13794 2.13912 -0.00498 -3.00760 3.05093 0.04831 0.00320 3.08410 -3.05818 0.02272 -1.04144 -2.99126 0.85749 2.00030 0.05047 -2.38396 -0.00645 3.13770 3.13629 -0.00275 0.00490 2.99329 -3.13565 -0.14726 -0.00024 -3.07369 -3.13953 0.07020 0.50987 -2.46515 -0.29390 3.08658 0.00097 -0.29341 2.83956 2.90660 -0.24362 -3.12658 0.03028 0.27640 -2.85657 -2.84933 0.30089 1.59862 -2.70732 -0.44439 -2.71806 1.69328 -0.35764 2.66972 -1.74320 0.34145 -2.20694 2.06556 -0.18247 1.96469 -1.12607 0.24332 -2.84745 -2.55475 0.63767 -1.33470 1.80816 0.39918 -2.74115 -3.08760 0.05526 3.11150 0.02099 0.99134 -2.15161 -2.93336 0.20950 3.10346 -1.08670 1.02375 3.13099 -1.06567 1.04018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000851 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.314557e-09 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 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 12 13 14 14 14 16 16 17 17 20 21 22 22 22 26 26 26 34 6 8 12 3 4 6 5 8 7 19 9 31 32 34 30 33 34 13 30 31 14 15 16 17 18 21 19 20 26 22 23 24 25 27 28 29 35 1.3368 1.3382 1.607 1.362 1.0853 1.377 1.0851 1.3785 1.0338 1.7862 1.0173 1.285 1.108 1.5676 1.2874 1.1079 1.5693 1.2934 1.4998 1.5016 1.8248 1.0905 1.4736 1.4644 1.2077 1.3373 1.2231 1.321 1.4191 1.4165 1.0958 1.0999 1.0996 1.0954 1.0992 1.1002 1.2111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 31 31 32 30 30 33 1 1 1 13 13 30 12 13 13 13 15 15 16 14 14 18 14 14 19 7 17 16 21 21 21 23 23 24 20 20 20 27 27 28 11 10 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 13 14 14 14 14 14 14 16 16 16 17 17 17 19 20 21 22 22 22 22 22 22 26 26 26 26 26 26 30 31 34 34 34 8 12 12 4 6 6 5 8 8 2 7 7 19 3 9 9 32 34 34 33 34 34 13 30 31 30 31 31 14 15 16 17 16 17 17 18 21 21 19 20 20 17 26 22 23 24 25 24 25 25 27 28 29 28 29 29 12 12 11 35 35 106.0043 129.4154 124.391 130.6416 106.7137 122.6447 131.0018 105.9323 123.0658 110.4855 120.4412 128.5011 155.6053 110.8634 119.71 129.3158 117.3158 120.9859 121.618 117.4496 121.1547 121.3898 100.1402 108.7794 113.4383 106.7492 102.7705 122.1603 149.7475 95.9199 94.5729 95.8605 114.4571 115.0323 127.8228 122.7637 113.9499 123.2184 122.3894 114.9175 122.6931 123.4312 116.1893 116.1652 106.0991 110.8321 110.9302 110.1346 110.2948 108.5463 106.0301 111.0487 108.8771 110.3802 110.7172 109.7282 117.6838 117.973 114.9401 122.4951 122.5628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 12 12 6 6 12 12 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 32 34 31 31 32 32 33 34 30 30 33 33 1 30 31 1 13 31 1 13 30 12 12 12 13 13 15 15 17 17 13 13 15 15 16 16 14 18 14 20 14 19 17 17 17 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 17 17 17 17 20 20 20 21 21 6 6 6 6 8 8 8 8 12 12 12 12 12 12 3 3 3 3 6 6 6 6 8 8 8 8 7 7 19 31 31 34 34 34 34 30 30 34 34 34 34 13 13 13 30 30 30 31 31 31 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 21 21 19 19 20 20 26 26 26 22 22 2 7 2 7 3 9 3 9 13 30 31 13 30 31 5 8 5 8 1 7 1 7 1 9 1 9 19 19 17 12 12 11 35 11 35 12 12 10 35 10 35 14 14 14 11 11 11 10 10 10 15 16 17 18 21 18 21 18 21 19 20 19 20 19 20 22 22 7 7 26 26 27 28 29 23 24 -0.2849 -172.323 174.8071 2.769 0.1832 176.7055 -175.2226 1.2997 -59.668 -171.3855 49.1332 114.6124 2.8949 -136.5864 -0.3697 179.7769 179.6962 -0.1572 0.2807 171.5033 -179.66 -8.4373 -0.0136 -176.1089 -179.8817 4.0231 29.194 -141.2623 -16.8147 176.8486 0.0561 -16.8125 162.6933 166.5343 -13.96 -179.1407 1.7348 15.8375 -163.6679 -163.2523 17.2423 91.592 -155.1203 -25.4638 -155.7331 97.0179 -20.4923 152.9629 -99.8785 19.5648 -126.4453 118.3499 -10.4514 112.577 -64.5106 13.9475 -163.14 -146.367 36.5455 -76.473 103.5994 22.871 -157.0566 -176.9096 3.1628 178.2772 1.2046 56.7934 -123.2846 -168.069 12.0037 177.814 -62.2646 58.6554 179.4125 -61.0391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0282070379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7534 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0.4502827 0.2799518 0.2363490 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= 375 375 375 375 375 MxSgAt= 35 MxSgA2= 35. 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= 375 375 375 375 375 MxSgAt= 35 MxSgA2= 35. 1 0.7639 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10557 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 4.10D-14 1.00D-09 XBig12= 3.06D-01 9.39D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.10D-14 1.00D-09 XBig12= 3.51D-02 5.66D-02. 102 vectors produced by pass 2 Test12= 4.10D-14 1.00D-09 XBig12= 8.74D-04 5.42D-03. 102 vectors produced by pass 3 Test12= 4.10D-14 1.00D-09 XBig12= 1.76D-05 7.32D-04. 102 vectors produced by pass 4 Test12= 4.10D-14 1.00D-09 XBig12= 2.33D-07 7.05D-05. 102 vectors produced by pass 5 Test12= 4.10D-14 1.00D-09 XBig12= 2.59D-09 6.80D-06. 102 vectors produced by pass 6 Test12= 4.10D-14 1.00D-09 XBig12= 2.68D-11 4.51D-07. 79 vectors produced by pass 7 Test12= 4.10D-14 1.00D-09 XBig12= 2.52D-13 4.48D-08. 22 vectors produced by pass 8 Test12= 4.10D-14 1.00D-09 XBig12= 2.21D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 815 with 108 vectors. 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-958.658311446395 -0.000000001185 -958.658311446784 -0.000000000388 -958.658311446860 -0.000000000076 -958.658311446865 -0.000000000005 -958.658311446905 -0.000000000040 -958.658311446910 -0.000000000005 -958.658311447 11 0.7632 9.496229263429e+02 -5.405739771164e+03 1.912641516800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572573424 LenY= 1572432358 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. 0.7632 (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 31 32 33 34 35 C C C H H N H N H C C B H C H C C O O O O C H H H C H H H N N H H B H 13 13 13 1 1 14 1 14 1 13 13 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 1 1 11 1 -0.01356 -0.00043 0.00066 -0.00007 -0.00003 0.00543 -0.00024 0.00615 -0.00021 0.00601 0.01051 0.05391 0.00575 0.17300 -0.01022 -0.04215 -0.03853 0.03390 0.02704 0.00869 0.00006 -0.00053 0.00007 0.00047 0.00026 -0.00083 -0.00000 0.00069 0.00098 -0.01163 -0.01578 -0.00075 -0.00080 0.00164 -0.00016 -15.24032 -0.48396 0.74424 -0.31314 -0.12823 1.75599 -1.08404 1.98802 -0.92405 6.75315 11.81364 77.32672 25.70694 194.48006 -45.70298 -47.37917 -43.31137 -20.54999 -16.39442 -5.26841 -0.03424 -0.59966 0.29648 2.10786 1.16272 -0.93426 -0.00731 3.06212 4.38351 -3.75848 -5.09958 -3.34736 -3.58021 2.35485 -0.73650 -5.43812 -0.17269 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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)|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)|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) 0 2-A -958.6583114 0.763213 0. 0.750133 9.436E-9 1.773E-6 16.0402471,-4.788496,-11.2517511,-1.950375,-7.5720368,4.2807225 C01 [X(C10H15B2N4O4)] -1.832432 0.0786832 -0.5506557 0.000000215 -0.000000140 -0.000001617 0.000000278 0.000000310 -0.000001771 -0.000001051 0.000000230 -0.000001506 -0.000000252 0.000000414 -0.000002547 -0.000000415 0.000000209 -0.000001989 -0.000000758 -0.000000506 -0.000001026 0.000001013 0.000001369 -0.000002669 0.000002357 0.000001656 -0.000001140 -0.000002296 -0.000000866 -0.000000335 0.000005834 0.000007405 0.000001959 0.000003989 -0.000000860 -0.000003748 -0.000002106 -0.000001651 0.000001339 0.000000478 0.000001488 0.000000131 -0.000001663 -0.000002290 -0.000000993 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AuxInfo=1/0/N:2,3,10,11,1,34,12,6,8,31,30;22,26,14,16,17,18,19,21,20/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3B4HC3HC3C3O1O1OOCHHHCHHHN2N2HHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s1;s12;;s14;s14;s14;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s11s12;s10s12;s10;s11;s10s11;s34;/rC:-2.3224,.5012,.1034;-4.2459,-.6145,.2675;-4.475,.6592,.6921;-4.9145,-1.4662,.1945;-5.3789,1.1368,1.0556;-2.9179,-.6798,-.0905;-2.3599,-1.5124,-.3442;-3.2699,1.3187,.5777;-3.0271,2.269,.8472;.8204,1.1222,-1.8218;.4238,2.9648,.0335;-.774,.9012,-.054;-.2417,.0933,.8044;.5273,-1.5166,1.1874;-.1515,-1.7748,2.0009;1.8086,-.934,1.6236;.2168,-2.1408,-.1005;2.1909,-.9787,2.7683;-.9032,-2.5455,-.3792;1.2371,-2.2338,-.9343;2.4757,-.3012,.6526;3.6969,.3097,1.0295;4.1034,.7636,.1188;3.5284,1.0816,1.7946;4.4003,-.4338,1.4317;.9224,-2.5866,-2.2724;1.8715,-2.5769,-2.819;.4634,-3.5843,-2.32;.2285,-1.8386,-2.6839;-.5773,2.2892,.4792;-.1698,.4508,-1.3528;1.2922,.7494,-2.7525;.5739,3.9842,.4408;1.3808,2.3724,-1.0601;2.4738,2.8396,-1.2921; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 99 C1[X(C10H15B2N4O4)] 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 0 0 0 0 0 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,12,6,8,31,30;22,26,14,16,17,18,19,21,20/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3B4HC3HC3C3O1O1OOCHHHCHHHN2N2HHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s1;s12;;s14;s14;s14;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s11s12;s10s12;s10;s11;s10s11;s34;/rC:-2.3224,.5012,.1034;-4.2459,-.6145,.2675;-4.475,.6592,.6921;-4.9145,-1.4662,.1945;-5.3789,1.1368,1.0556;-2.9179,-.6798,-.0905;-2.3599,-1.5124,-.3442;-3.2699,1.3187,.5777;-3.0271,2.269,.8472;.8204,1.1222,-1.8218;.4238,2.9648,.0335;-.774,.9012,-.054;-.2417,.0933,.8044;.5273,-1.5166,1.1874;-.1515,-1.7748,2.0009;1.8086,-.934,1.6236;.2168,-2.1408,-.1005;2.1909,-.9787,2.7683;-.9032,-2.5455,-.3792;1.2371,-2.2338,-.9343;2.4757,-.3012,.6526;3.6969,.3097,1.0295;4.1034,.7636,.1188;3.5284,1.0816,1.7946;4.4003,-.4338,1.4317;.9224,-2.5866,-2.2724;1.8715,-2.5769,-2.819;.4634,-3.5843,-2.32;.2285,-1.8386,-2.6839;-.5773,2.2892,.4792;-.1698,.4508,-1.3528;1.2922,.7494,-2.7525;.5739,3.9842,.4408;1.3808,2.3724,-1.0601;2.4738,2.8396,-1.2921; 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 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 12 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 1 1 11 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 1 1 2 1 2 1 0 0 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 1 1 3 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_TS_2COOMe_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 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 12 13 14 14 14 16 16 17 17 20 21 22 22 22 26 26 26 34 6 8 12 3 4 6 5 8 7 19 9 31 32 34 30 33 34 13 30 31 14 15 16 17 18 21 19 20 26 22 23 24 25 27 28 29 35 1.3368 1.3382 1.607 1.362 1.0853 1.377 1.0851 1.3785 1.0338 1.7862 1.0173 1.285 1.108 1.5676 1.2874 1.1079 1.5693 1.2934 1.4998 1.5016 1.8248 1.0905 1.4736 1.4644 1.2077 1.3373 1.2231 1.321 1.4191 1.4165 1.0958 1.0999 1.0996 1.0954 1.0992 1.1002 1.2111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 31 31 32 30 30 33 1 1 1 13 13 30 12 13 13 13 15 15 16 14 14 18 14 14 19 7 17 16 21 21 21 23 23 24 20 20 20 27 27 28 11 10 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 13 14 14 14 14 14 14 16 16 16 17 17 17 19 20 21 22 22 22 22 22 22 26 26 26 26 26 26 30 31 34 34 34 8 12 12 4 6 6 5 8 8 2 7 7 19 3 9 9 32 34 34 33 34 34 13 30 31 30 31 31 14 15 16 17 16 17 17 18 21 21 19 20 20 17 26 22 23 24 25 24 25 25 27 28 29 28 29 29 12 12 11 35 35 106.0043 129.4154 124.391 130.6416 106.7137 122.6447 131.0018 105.9323 123.0658 110.4855 120.4412 128.5011 155.6053 110.8634 119.71 129.3158 117.3158 120.9859 121.618 117.4496 121.1547 121.3898 100.1402 108.7794 113.4383 106.7492 102.7705 122.1603 149.7475 95.9199 94.5729 95.8605 114.4571 115.0323 127.8228 122.7637 113.9499 123.2184 122.3894 114.9175 122.6931 123.4312 116.1893 116.1652 106.0991 110.8321 110.9302 110.1346 110.2948 108.5463 106.0301 111.0487 108.8771 110.3802 110.7172 109.7282 117.6838 117.973 114.9401 122.4951 122.5628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 8 8 12 12 6 6 12 12 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 32 34 31 31 32 32 33 34 30 30 33 33 1 30 31 1 13 31 1 13 30 12 12 12 13 13 15 15 17 17 13 13 15 15 16 16 14 18 14 20 14 19 17 17 17 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 17 17 17 17 20 20 20 21 21 21 6 6 6 6 8 8 8 8 12 12 12 12 12 12 3 3 3 3 6 6 6 6 8 8 8 8 7 7 19 31 31 34 34 34 34 30 30 34 34 34 34 13 13 13 30 30 30 31 31 31 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 21 21 19 19 20 20 26 26 26 22 22 22 2 7 2 7 3 9 3 9 13 30 31 13 30 31 5 8 5 8 1 7 1 7 1 9 1 9 19 19 17 12 12 11 35 11 35 12 12 10 35 10 35 14 14 14 11 11 11 10 10 10 15 16 17 18 21 18 21 18 21 19 20 19 20 19 20 22 22 7 7 26 26 27 28 29 23 24 25 -0.2849 -172.323 174.8071 2.769 0.1832 176.7055 -175.2226 1.2997 -59.668 -171.3855 49.1332 114.6124 2.8949 -136.5864 -0.3697 179.7769 179.6962 -0.1572 0.2807 171.5033 -179.66 -8.4373 -0.0136 -176.1089 -179.8817 4.0231 29.194 -141.2623 -16.8147 176.8486 0.0561 -16.8125 162.6933 166.5343 -13.96 -179.1407 1.7348 15.8375 -163.6679 -163.2523 17.2423 91.592 -155.1203 -25.4638 -155.7331 97.0179 -20.4923 152.9629 -99.8785 19.5648 -126.4453 118.3499 -10.4514 112.577 -64.5106 13.9475 -163.14 -146.367 36.5455 -76.473 103.5994 22.871 -157.0566 -176.9096 3.1628 178.2772 1.2046 56.7934 -123.2846 -168.069 12.0037 177.814 -62.2646 58.6554 179.4125 -61.0391 59.6175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01374 0.00093 0.00139 0.00215 0.00287 0.00302 0.00472 0.00606 0.00735 0.00959 0.00961 0.01155 0.01264 0.01392 0.01397 0.01551 0.01693 0.01952 0.02042 0.02242 0.02568 0.02797 0.02931 0.03402 0.03698 0.03798 0.04039 0.04403 0.04849 0.05278 0.05638 0.06052 0.06556 0.07866 0.08178 0.08272 0.08402 0.08453 0.08718 0.10000 0.10499 0.10747 0.11322 0.11409 0.12021 0.13024 0.13245 0.13344 0.13504 0.14590 0.16061 0.16652 0.17479 0.17776 0.18985 0.19021 0.19145 0.19318 0.20409 0.22168 0.22608 0.23540 0.23900 0.24052 0.25271 0.25462 0.25637 0.25978 0.26823 0.28138 0.28405 0.31984 0.32289 0.34493 0.34545 0.34598 0.34714 0.35496 0.35655 0.35844 0.36997 0.37216 0.38419 0.38568 0.39935 0.40059 0.40990 0.42100 0.43329 0.46013 0.46929 0.48763 0.49322 0.53282 0.60068 0.62075 0.71293 0.82624 0.91507 R21 A29 R18 D65 D68 1 0.83834 -0.22512 -0.18134 0.13340 0.12299 D13 D45 D48 D59 D56 Angle between quadratic step and forces= 75.70 degrees. 1 2 0.00016824 0.00000004 0.00000004 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 R32 R33 R34 R35 R36 R37 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.52622 2.52890 3.03671 2.57387 2.05083 2.60219 2.05046 2.60493 1.95364 3.37542 1.92232 2.42831 2.09389 2.96227 2.43281 2.09363 2.96562 2.44426 2.83422 2.83760 3.44833 2.06074 2.78463 2.76734 2.28222 2.52714 2.31127 2.49638 2.68179 2.67684 2.07069 2.07842 2.07803 2.06992 2.07712 2.07899 2.28855 1.85012 2.25872 2.17103 2.28013 1.86251 2.14055 2.28641 1.84887 2.14790 1.92834 2.10209 2.24277 2.71583 1.93493 2.08933 2.25699 2.04755 2.11160 2.12263 2.04988 2.11455 2.11865 1.74778 1.89856 1.97987 1.86312 1.79368 2.13210 2.61359 1.67412 1.65061 1.67308 1.99765 2.00769 2.23093 2.14263 1.98880 2.15057 2.13610 2.00569 2.14140 2.15428 2.02789 2.02747 1.85178 1.93438 1.93610 1.92221 1.92501 1.89449 1.85057 1.93816 1.90026 1.92650 1.93238 1.91512 2.05397 2.05902 2.00608 2.13794 2.13913 -0.00497 -3.00760 3.05096 0.04833 0.00320 3.08409 -3.05821 0.02268 -1.04140 -2.99124 0.85754 2.00036 0.05053 -2.38388 -0.00645 3.13770 3.13629 -0.00274 0.00490 2.99330 -3.13566 -0.14726 -0.00024 -3.07368 -3.13953 0.07022 0.50953 -2.46549 -0.29347 3.08659 0.00098 -0.29343 2.83953 2.90657 -0.24365 -3.12660 0.03028 0.27642 -2.85654 -2.84929 0.30094 1.59858 -2.70736 -0.44443 -2.71805 1.69328 -0.35766 2.66971 -1.74321 0.34147 -2.20689 2.06560 -0.18241 1.96484 -1.12592 0.24343 -2.84733 -2.55459 0.63784 -1.33471 1.80815 0.39917 -2.74116 -3.08766 0.05520 3.11152 0.02102 0.99123 -2.15172 -2.93336 0.20950 3.10344 -1.08672 1.02373 3.13134 -1.06533 1.04052 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00000 -0.00000 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-0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 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 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00006 -0.00007 -0.00003 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 0.00031 -0.00038 -0.00002 -0.00002 0.00008 0.00011 0.00009 0.00011 0.00003 0.00002 -0.00009 -0.00011 -0.00010 -0.00012 0.00007 0.00008 0.00006 0.00000 0.00001 0.00006 0.00000 -0.00001 -0.00006 -0.00009 -0.00007 -0.00009 -0.00021 -0.00020 -0.00017 -0.00016 -0.00024 -0.00023 0.00002 0.00003 0.00003 0.00003 0.00010 0.00010 -0.00005 -0.00004 0.00010 0.00010 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00032 -0.00032 -0.00032 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00008 0.00002 -0.00001 -0.00000 0.00003 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 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 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00006 -0.00007 -0.00003 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 0.00031 -0.00038 -0.00002 -0.00002 0.00008 0.00011 0.00009 0.00011 0.00003 0.00002 -0.00009 -0.00011 -0.00010 -0.00012 0.00007 0.00008 0.00006 0.00000 0.00001 0.00006 0.00000 -0.00001 -0.00006 -0.00009 -0.00007 -0.00009 -0.00021 -0.00020 -0.00017 -0.00016 -0.00024 -0.00023 0.00002 0.00003 0.00003 0.00003 0.00010 0.00010 -0.00005 -0.00004 0.00010 0.00010 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00032 -0.00032 -0.00032 2.52622 2.52890 3.03671 2.57387 2.05083 2.60219 2.05046 2.60493 1.95364 3.37541 1.92232 2.42831 2.09389 2.96224 2.43282 2.09363 2.96560 2.44427 2.83421 2.83760 3.44828 2.06074 2.78463 2.76734 2.28222 2.52714 2.31127 2.49637 2.68179 2.67683 2.07069 2.07842 2.07803 2.06992 2.07712 2.07899 2.28856 1.85012 2.25870 2.17105 2.28013 1.86250 2.14055 2.28641 1.84887 2.14790 1.92834 2.10209 2.24277 2.71581 1.93493 2.08936 2.25696 2.04754 2.11161 2.12264 2.04987 2.11455 2.11865 1.74777 1.89858 1.97988 1.86309 1.79367 2.13211 2.61358 1.67411 1.65053 1.67310 1.99765 2.00769 2.23096 2.14263 1.98881 2.15056 2.13609 2.00570 2.14140 2.15427 2.02788 2.02746 1.85179 1.93438 1.93610 1.92221 1.92500 1.89449 1.85057 1.93817 1.90026 1.92650 1.93238 1.91512 2.05397 2.05902 2.00610 2.13794 2.13912 -0.00498 -3.00759 3.05093 0.04832 0.00320 3.08410 -3.05819 0.02271 -1.04144 -2.99125 0.85748 2.00030 0.05049 -2.38396 -0.00645 3.13770 3.13629 -0.00275 0.00490 2.99328 -3.13565 -0.14728 -0.00024 -3.07368 -3.13953 0.07021 0.50981 -2.46518 -0.29386 3.08657 0.00096 -0.29335 2.83964 2.90666 -0.24354 -3.12657 0.03030 0.27633 -2.85665 -2.84939 0.30082 1.59865 -2.70728 -0.44437 -2.71805 1.69330 -0.35760 2.66971 -1.74322 0.34141 -2.20698 2.06552 -0.18250 1.96463 -1.12613 0.24326 -2.84749 -2.55483 0.63761 -1.33468 1.80818 0.39920 -2.74113 -3.08756 0.05530 3.11148 0.02099 0.99133 -2.15162 -2.93335 0.20952 3.10346 -1.08670 1.02375 3.13102 -1.06565 1.04020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000936 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.579693e-09 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 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 12 12 13 14 14 14 16 16 17 17 20 21 22 22 22 26 26 26 34 6 8 12 3 4 6 5 8 7 19 9 31 32 34 30 33 34 13 30 31 14 15 16 17 18 21 19 20 26 22 23 24 25 27 28 29 35 1.3368 1.3382 1.607 1.362 1.0853 1.377 1.0851 1.3785 1.0338 1.7862 1.0173 1.285 1.108 1.5676 1.2874 1.1079 1.5693 1.2934 1.4998 1.5016 1.8248 1.0905 1.4736 1.4644 1.2077 1.3373 1.2231 1.321 1.4191 1.4165 1.0958 1.0999 1.0996 1.0954 1.0992 1.1002 1.2111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 31 31 32 30 30 33 1 1 1 13 13 30 12 13 13 13 15 15 16 14 14 18 14 14 19 7 17 16 21 21 21 23 23 24 20 20 20 27 27 28 11 10 10 10 11 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 13 14 14 14 14 14 14 16 16 16 17 17 17 19 20 21 22 22 22 22 22 22 26 26 26 26 26 26 30 31 34 34 34 8 12 12 4 6 6 5 8 8 2 7 7 19 3 9 9 32 34 34 33 34 34 13 30 31 30 31 31 14 15 16 17 16 17 17 18 21 21 19 20 20 17 26 22 23 24 25 24 25 25 27 28 29 28 29 29 12 12 11 35 35 106.0043 129.4154 124.391 130.6416 106.7137 122.6447 131.0018 105.9323 123.0658 110.4855 120.4412 128.5011 155.6053 110.8634 119.71 129.3158 117.3158 120.9859 121.618 117.4496 121.1547 121.3898 100.1402 108.7794 113.4383 106.7492 102.7705 122.1603 149.7475 95.9199 94.5729 95.8605 114.4571 115.0323 127.8228 122.7637 113.9499 123.2184 122.3894 114.9175 122.6931 123.4312 116.1893 116.1652 106.0991 110.8321 110.9302 110.1346 110.2948 108.5463 106.0301 111.0487 108.8771 110.3802 110.7172 109.7282 117.6838 117.973 114.9401 122.4951 122.5628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 12 12 6 6 12 12 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 32 34 31 31 32 32 33 34 30 30 33 33 1 30 31 1 13 31 1 13 30 12 12 12 13 13 15 15 17 17 13 13 15 15 16 16 14 18 14 20 14 19 17 17 17 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 17 17 17 17 20 20 20 21 21 6 6 6 6 8 8 8 8 12 12 12 12 12 12 3 3 3 3 6 6 6 6 8 8 8 8 7 7 19 31 31 34 34 34 34 30 30 34 34 34 34 13 13 13 30 30 30 31 31 31 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 21 21 19 19 20 20 26 26 26 22 22 2 7 2 7 3 9 3 9 13 30 31 13 30 31 5 8 5 8 1 7 1 7 1 9 1 9 19 19 17 12 12 11 35 11 35 12 12 10 35 10 35 14 14 14 11 11 11 10 10 10 15 16 17 18 21 18 21 18 21 19 20 19 20 19 20 22 22 7 7 26 26 27 28 29 23 24 -0.2849 -172.323 174.8071 2.769 0.1832 176.7055 -175.2226 1.2997 -59.668 -171.3855 49.1332 114.6124 2.8949 -136.5864 -0.3697 179.7769 179.6962 -0.1572 0.2807 171.5033 -179.66 -8.4373 -0.0136 -176.1089 -179.8817 4.0231 29.194 -141.2623 -16.8147 176.8486 0.0561 -16.8125 162.6933 166.5343 -13.96 -179.1407 1.7348 15.8375 -163.6679 -163.2523 17.2423 91.592 -155.1203 -25.4638 -155.7331 97.0179 -20.4923 152.9629 -99.8785 19.5648 -126.4453 118.3499 -10.4514 112.577 -64.5106 13.9475 -163.14 -146.367 36.5455 -76.473 103.5994 22.871 -157.0566 -176.9096 3.1628 178.2772 1.2046 56.7934 -123.2846 -168.069 12.0037 177.814 -62.2646 58.6554 179.4125 -61.0391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 375 A 355 A 355 605 375 73 72 1584.8447860331 35 35 35 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 -0.0277694593 0.000000 2.229738 0.000000 2.237190 1.362032 0.000000 3.255485 1.085250 2.226748 0.000000 3.263892 2.229730 1.085054 2.780777 0.000000 1.336818 1.377020 2.197746 2.164764 3.266559 0.000000 2.063078 2.176564 3.203623 2.611190 4.253450 1.033822 0.000000 1.338236 2.187710 1.378470 3.256894 2.170174 2.136454 3.113313 0.000000 2.043292 3.183787 2.170689 4.235646 2.618534 3.096314 4.020410 1.017250 0.000000 3.737554 5.748844 5.880036 6.607184 6.834571 4.496619 4.386209 4.746204 4.820991 0.000000 3.690007 5.888393 5.454140 6.939615 6.169165 4.946325 5.285586 4.080368 3.613171 2.644756 0.000000 1.606960 3.801992 3.783149 4.776036 4.742571 2.664088 2.902575 2.608171 2.785555 2.390848 2.387652 0.000000 2.233204 4.101631 4.272424 4.963828 5.248182 2.925863 2.895601 3.274581 3.534703 3.013912 3.046786 1.293446 0.000000 3.656138 4.944061 5.477429 5.531880 6.476222 3.768602 3.268305 4.777971 5.203886 4.013041 4.628770 3.013377 1.824775 0.000000 3.673340 4.595150 5.131268 5.103399 6.057814 3.636712 3.231948 4.617284 5.094366 4.893886 5.163879 3.430921 2.220238 1.090497 0.000000 4.629878 6.212749 6.548972 6.893882 7.501416 5.034091 4.645767 5.653239 5.851995 4.132218 4.432477 3.584994 2.435151 1.473565 2.165905 0.000000 3.670006 4.730812 5.520907 5.183826 6.587150 3.458375 2.663382 4.958243 5.555805 3.738252 5.111563 3.199637 2.453571 1.464411 2.164509 2.638644 0.000000 5.446213 6.915122 7.171235 7.572874 8.044279 5.861841 5.539146 6.316343 6.439346 5.230788 5.114000 4.504440 3.305039 2.357140 2.590223 1.207699 3.671131 0.000000 3.395490 3.914164 4.916833 4.193378 5.970735 2.760940 1.786198 4.631241 5.403202 4.301629 5.682886 3.464463 2.966796 2.357807 2.612276 3.736583 1.223071 4.683500 0.000000 4.607312 5.842132 6.606264 6.301285 7.687177 4.515623 3.715839 5.934569 6.452342 3.496301 5.350126 3.827285 3.259648 2.349401 3.279350 2.925522 1.321025 4.024186 2.233030 0.000000 4.895633 6.739958 7.016816 7.495516 7.995344 5.457690 5.083704 5.970014 6.076542 3.299795 3.906420 3.536338 2.750057 2.357894 3.300252 1.337305 3.009011 2.239751 4.185570 2.790589 0.000000 6.093162 8.032676 8.186319 8.832219 9.113517 6.781533 6.472433 7.053967 7.006038 4.130918 4.330706 4.638230 3.950960 3.661535 4.483183 2.337853 4.403751 2.636611 5.594457 4.046756 1.416520 0.000000 6.431165 8.463607 8.598121 9.289816 9.535799 7.171164 6.867965 7.408348 7.323965 3.830458 4.288564 4.882399 4.449611 4.373769 5.299989 3.226851 4.856896 3.703190 6.022001 4.278881 2.016942 1.095761 0.000000 6.117897 8.102407 8.089965 8.962955 8.938105 6.943390 6.780525 6.910377 6.729157 4.518073 4.035598 4.686187 4.021271 4.015737 4.662968 2.655147 4.994185 2.642385 6.125416 4.867090 2.079500 1.099852 1.800020 0.000000 6.916148 8.726126 8.972831 9.453164 9.911675 7.478853 7.072327 7.914016 7.925432 5.081552 5.414582 5.546437 4.713717 4.028934 4.779214 2.646500 4.771094 2.639125 5.988847 4.340934 2.080539 1.099644 1.801606 1.785573 0.000000 5.070275 6.087016 6.960957 6.435072 8.040247 4.810816 3.955414 6.399152 6.993395 3.737519 6.031958 4.468141 4.243061 3.642902 4.480256 4.323745 2.326766 5.440835 2.630296 1.419142 4.023879 5.195081 5.201970 6.065256 5.518236 0.000000 5.966930 7.127478 7.942178 7.507681 9.020696 5.829403 5.016270 7.290190 7.805162 3.972747 6.398709 5.171234 4.972386 4.356848 5.288387 4.737028 3.212309 5.820144 3.694960 2.017985 4.194754 5.145399 4.977011 6.116774 5.390387 1.095353 0.000000 5.506811 6.139459 7.174107 6.303276 8.235055 4.983941 4.020928 6.809773 7.515066 4.746227 6.959273 5.175521 4.876852 4.071980 4.724650 4.938134 2.659130 5.971926 2.591034 2.083895 4.864620 6.069384 6.172606 6.935009 6.284909 1.099166 1.801813 0.000000 4.444238 5.498208 6.305517 5.905508 7.367533 4.238925 3.504392 5.731086 6.319870 3.140077 5.522296 3.927911 4.015193 3.896123 4.700602 4.676460 2.601093 5.858052 2.663102 2.057806 4.306487 5.516718 5.444362 6.282804 6.026242 1.100154 1.806302 1.798581 0.000000 2.526557 4.683499 4.230101 5.744191 4.971512 3.823362 4.278759 2.863823 2.477329 2.934282 1.287389 1.499804 2.245109 4.025684 4.360412 4.170305 4.537772 4.856161 4.921131 5.074225 4.007629 4.742434 4.936236 4.477212 5.753139 5.796037 6.368193 6.589120 5.262468 0.000000 2.599365 4.513886 4.770667 5.346175 5.779773 3.228579 3.109350 3.753694 4.038542 1.285004 2.931617 1.501594 2.187792 3.287731 4.025015 3.832815 2.904168 4.959798 3.234766 3.059710 3.403778 4.543862 4.530277 4.896965 5.424177 3.356308 3.934977 4.197459 2.678102 2.627115 0.000000 4.613356 6.453797 6.718126 7.219216 7.691253 5.182051 4.924776 5.676840 5.824365 1.108041 3.663882 3.402085 3.928713 4.608960 5.572284 4.717054 4.067313 5.854340 4.616127 3.494049 3.754869 4.503282 4.018359 5.078068 5.344905 3.390658 3.377040 4.433359 2.798919 4.038533 2.045916 0.000000 4.542431 6.664014 6.050597 7.738911 6.627402 5.850484 6.279800 4.679585 4.009262 3.656605 1.107900 3.400915 3.992054 5.551442 6.010509 5.206938 6.159191 5.715101 6.744710 6.402645 4.693164 4.858173 4.788827 4.357357 5.928021 7.117455 7.440265 8.057021 6.617241 2.049334 4.031674 4.601791 0.000000 4.309189 6.507285 6.347867 7.479350 7.190093 5.360535 5.440344 5.041998 4.803978 1.567565 1.569338 2.796416 3.362037 4.572113 5.377448 4.279902 4.758659 5.151979 5.465009 4.610161 3.358573 3.739730 3.374947 3.798324 4.816742 5.125619 5.275430 6.157197 4.658039 2.492117 2.486475 2.346528 2.345520 0.000000 5.515341 7.714787 7.548252 8.679704 8.371179 6.549841 6.572895 6.228882 5.929738 2.442060 2.444444 3.979741 4.394458 5.377100 6.247272 4.814956 5.596271 5.580900 6.421585 5.234171 3.694063 3.645042 2.992623 3.705422 4.673924 5.728156 5.659722 6.809122 5.372516 3.570662 3.563481 2.810301 2.814671 1.211051 0.000000 C10H15B2N4O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,12,6,8,31,30;22,26,14,16,17,18,19,21,20/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3B4HC3HC3C3O1O1OOCHHHCHHHN2N2HHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s1;s12;;s14;s14;s14;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s11s12;s10s12;s10;s11;s10s11;s34;/rC:2.2667,.3266,-.0669;3.9903,-1.0134,-.5199;4.3955,.2661,-.7522;4.5234,-1.9532,-.622;5.348,.6609,-1.09;2.6817,-.9439,-.0972;2.0128,-1.7172,.0558;3.31,1.065,-.4632;3.2054,2.0718,-.565;-.673,1.0709,2.1179;-.0673,3.1163,.5545;.8041,.9151,.2444;.1241,.3448,-.6965;-.8947,-1.0519,-1.2805;-.2931,-1.2683,-2.1639;-2.087,-.2264,-1.5418;-.6367,-1.9174,-.1278;-2.5127,-.0266,-2.6542;.4178,-2.5202,.0159;-1.6285,-1.9976,.741;-2.6143,.3281,-.445;-3.7409,1.1627,-.6469;-4.0402,1.5148,.3466;-3.4843,2.0173,-1.29;-4.5635,.6052,-1.1178;-1.3232,-2.6073,1.9856;-2.2394,-2.5503,2.5832;-1.0204,-3.655,1.8482;-.509,-2.0454,2.467;.8023,2.3854,-.0513;.1856,.3496,1.4904;-1.1622,.6224,3.0052;-.0748,4.1995,.3222;-1.0634,2.497,1.5972;-2.0632,3.0728,1.9652; 0.4502827 0.2799518 0.2363490 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= 375 375 375 375 375 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -958.658311446919 -958.658311447 1 0.7632 9.496229260424e+02 -5.405739771731e+03 1.912641517668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572573424 LenY= 1572432358 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. 0.7632 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10557 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.10D-14 1.00D-09 XBig12= 1.80D+02 4.15D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.10D-14 1.00D-09 XBig12= 2.50D+01 7.89D-01. 105 vectors produced by pass 2 Test12= 4.10D-14 1.00D-09 XBig12= 8.77D-01 2.14D-01. 105 vectors produced by pass 3 Test12= 4.10D-14 1.00D-09 XBig12= 2.15D-02 2.18D-02. 105 vectors produced by pass 4 Test12= 4.10D-14 1.00D-09 XBig12= 3.60D-04 1.96D-03. 105 vectors produced by pass 5 Test12= 4.10D-14 1.00D-09 XBig12= 4.35D-06 1.90D-04. 105 vectors produced by pass 6 Test12= 4.10D-14 1.00D-09 XBig12= 4.25D-08 1.40D-05. 82 vectors produced by pass 7 Test12= 4.10D-14 1.00D-09 XBig12= 3.79D-10 1.38D-06. 20 vectors produced by pass 8 Test12= 4.10D-14 1.00D-09 XBig12= 2.97D-12 1.25D-07. 3 vectors produced by pass 9 Test12= 4.10D-14 1.00D-09 XBig12= 2.70D-14 1.22D-08. 2 vectors produced by pass 10 Test12= 4.10D-14 1.00D-09 XBig12= 2.94D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 842 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.48 Bohr**3. 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AuxInfo=1/0/N:2,3,10,11,1,34,12,6,8,31,30;22,26,14,16,17,18,19,21,20/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3B4HC3HC3C3O1O1OOCHHHCHHHN2N2HHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s1;s12;;s14;s14;s14;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s11s12;s10s12;s10;s11;s10s11;s34;/rC:-2.3224,.5012,.1034;-4.2459,-.6145,.2675;-4.475,.6592,.6921;-4.9145,-1.4662,.1945;-5.3789,1.1368,1.0556;-2.9179,-.6798,-.0905;-2.3599,-1.5124,-.3442;-3.2699,1.3187,.5777;-3.0271,2.269,.8472;.8204,1.1222,-1.8218;.4238,2.9648,.0335;-.774,.9012,-.054;-.2417,.0933,.8044;.5273,-1.5166,1.1874;-.1515,-1.7748,2.0009;1.8086,-.934,1.6236;.2168,-2.1408,-.1005;2.1909,-.9787,2.7683;-.9032,-2.5455,-.3792;1.2371,-2.2338,-.9343;2.4757,-.3012,.6526;3.6969,.3097,1.0295;4.1034,.7636,.1188;3.5284,1.0816,1.7946;4.4003,-.4338,1.4317;.9224,-2.5866,-2.2724;1.8715,-2.5769,-2.819;.4634,-3.5843,-2.32;.2285,-1.8386,-2.6839;-.5773,2.2892,.4792;-.1698,.4508,-1.3528;1.2922,.7494,-2.7525;.5739,3.9842,.4408;1.3808,2.3724,-1.0601;2.4738,2.8396,-1.2921; Gaussian 16 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H15B2N4O4)] 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 0 0 0 0 0 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,12,6,8,31,30;22,26,14,16,17,18,19,21,20/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3B4HC3HC3C3O1O1OOCHHHCHHHN2N2HHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s1;s12;;s14;s14;s14;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s11s12;s10s12;s10;s11;s10s11;s34;/rC:-2.3224,.5012,.1034;-4.2459,-.6145,.2675;-4.475,.6592,.6921;-4.9145,-1.4662,.1945;-5.3789,1.1368,1.0556;-2.9179,-.6798,-.0905;-2.3599,-1.5124,-.3442;-3.2699,1.3187,.5777;-3.0271,2.269,.8472;.8204,1.1222,-1.8218;.4238,2.9648,.0335;-.774,.9012,-.054;-.2417,.0933,.8044;.5273,-1.5166,1.1874;-.1515,-1.7748,2.0009;1.8086,-.934,1.6236;.2168,-2.1408,-.1005;2.1909,-.9787,2.7683;-.9032,-2.5455,-.3792;1.2371,-2.2338,-.9343;2.4757,-.3012,.6526;3.6969,.3097,1.0295;4.1034,.7636,.1188;3.5284,1.0816,1.7946;4.4003,-.4338,1.4317;.9224,-2.5866,-2.2724;1.8715,-2.5769,-2.819;.4634,-3.5843,-2.32;.2285,-1.8386,-2.6839;-.5773,2.2892,.4792;-.1698,.4508,-1.3528;1.2922,.7494,-2.7525;.5739,3.9842,.4408;1.3808,2.3724,-1.0601;2.4738,2.8396,-1.2921; chk=15_TS_2COOMe_neutro.chk Mem=12000MB NProc=12 #p 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 31 32 33 34 35 12 12 12 1 1 14 1 14 1 12 12 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 1 1 11 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 11.0093053 1.0078250 0 0 0 1 1 2 1 2 1 0 0 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 1 1 3 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 2.7500000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "15_TS_2COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 830 A 830 1275 945 73 72 1584.8447860331 35 35 35 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 -0.0277694593 0.000000 2.229738 0.000000 2.237190 1.362032 0.000000 3.255485 1.085250 2.226748 0.000000 3.263892 2.229730 1.085054 2.780777 0.000000 1.336818 1.377020 2.197746 2.164764 3.266559 0.000000 2.063078 2.176564 3.203623 2.611190 4.253450 1.033822 0.000000 1.338236 2.187710 1.378470 3.256894 2.170174 2.136454 3.113313 0.000000 2.043292 3.183787 2.170689 4.235646 2.618534 3.096314 4.020410 1.017250 0.000000 3.737554 5.748844 5.880036 6.607184 6.834571 4.496619 4.386209 4.746204 4.820991 0.000000 3.690007 5.888393 5.454140 6.939615 6.169165 4.946325 5.285586 4.080368 3.613171 2.644756 0.000000 1.606960 3.801992 3.783149 4.776036 4.742571 2.664088 2.902575 2.608171 2.785555 2.390848 2.387652 0.000000 2.233204 4.101631 4.272424 4.963828 5.248182 2.925863 2.895601 3.274581 3.534703 3.013912 3.046786 1.293446 0.000000 3.656138 4.944061 5.477429 5.531880 6.476222 3.768602 3.268305 4.777971 5.203886 4.013041 4.628770 3.013377 1.824775 0.000000 3.673340 4.595150 5.131268 5.103399 6.057814 3.636712 3.231948 4.617284 5.094366 4.893886 5.163879 3.430921 2.220238 1.090497 0.000000 4.629878 6.212749 6.548972 6.893882 7.501416 5.034091 4.645767 5.653239 5.851995 4.132218 4.432477 3.584994 2.435151 1.473565 2.165905 0.000000 3.670006 4.730812 5.520907 5.183826 6.587150 3.458375 2.663382 4.958243 5.555805 3.738252 5.111563 3.199637 2.453571 1.464411 2.164509 2.638644 0.000000 5.446213 6.915122 7.171235 7.572874 8.044279 5.861841 5.539146 6.316343 6.439346 5.230788 5.114000 4.504440 3.305039 2.357140 2.590223 1.207699 3.671131 0.000000 3.395490 3.914164 4.916833 4.193378 5.970735 2.760940 1.786198 4.631241 5.403202 4.301629 5.682886 3.464463 2.966796 2.357807 2.612276 3.736583 1.223071 4.683500 0.000000 4.607312 5.842132 6.606264 6.301285 7.687177 4.515623 3.715839 5.934569 6.452342 3.496301 5.350126 3.827285 3.259648 2.349401 3.279350 2.925522 1.321025 4.024186 2.233030 0.000000 4.895633 6.739958 7.016816 7.495516 7.995344 5.457690 5.083704 5.970014 6.076542 3.299795 3.906420 3.536338 2.750057 2.357894 3.300252 1.337305 3.009011 2.239751 4.185570 2.790589 0.000000 6.093162 8.032676 8.186319 8.832219 9.113517 6.781533 6.472433 7.053967 7.006038 4.130918 4.330706 4.638230 3.950960 3.661535 4.483183 2.337853 4.403751 2.636611 5.594457 4.046756 1.416520 0.000000 6.431165 8.463607 8.598121 9.289816 9.535799 7.171164 6.867965 7.408348 7.323965 3.830458 4.288564 4.882399 4.449611 4.373769 5.299989 3.226851 4.856896 3.703190 6.022001 4.278881 2.016942 1.095761 0.000000 6.117897 8.102407 8.089965 8.962955 8.938105 6.943390 6.780525 6.910377 6.729157 4.518073 4.035598 4.686187 4.021271 4.015737 4.662968 2.655147 4.994185 2.642385 6.125416 4.867090 2.079500 1.099852 1.800020 0.000000 6.916148 8.726126 8.972831 9.453164 9.911675 7.478853 7.072327 7.914016 7.925432 5.081552 5.414582 5.546437 4.713717 4.028934 4.779214 2.646500 4.771094 2.639125 5.988847 4.340934 2.080539 1.099644 1.801606 1.785573 0.000000 5.070275 6.087016 6.960957 6.435072 8.040247 4.810816 3.955414 6.399152 6.993395 3.737519 6.031958 4.468141 4.243061 3.642902 4.480256 4.323745 2.326766 5.440835 2.630296 1.419142 4.023879 5.195081 5.201970 6.065256 5.518236 0.000000 5.966930 7.127478 7.942178 7.507681 9.020696 5.829403 5.016270 7.290190 7.805162 3.972747 6.398709 5.171234 4.972386 4.356848 5.288387 4.737028 3.212309 5.820144 3.694960 2.017985 4.194754 5.145399 4.977011 6.116774 5.390387 1.095353 0.000000 5.506811 6.139459 7.174107 6.303276 8.235055 4.983941 4.020928 6.809773 7.515066 4.746227 6.959273 5.175521 4.876852 4.071980 4.724650 4.938134 2.659130 5.971926 2.591034 2.083895 4.864620 6.069384 6.172606 6.935009 6.284909 1.099166 1.801813 0.000000 4.444238 5.498208 6.305517 5.905508 7.367533 4.238925 3.504392 5.731086 6.319870 3.140077 5.522296 3.927911 4.015193 3.896123 4.700602 4.676460 2.601093 5.858052 2.663102 2.057806 4.306487 5.516718 5.444362 6.282804 6.026242 1.100154 1.806302 1.798581 0.000000 2.526557 4.683499 4.230101 5.744191 4.971512 3.823362 4.278759 2.863823 2.477329 2.934282 1.287389 1.499804 2.245109 4.025684 4.360412 4.170305 4.537772 4.856161 4.921131 5.074225 4.007629 4.742434 4.936236 4.477212 5.753139 5.796037 6.368193 6.589120 5.262468 0.000000 2.599365 4.513886 4.770667 5.346175 5.779773 3.228579 3.109350 3.753694 4.038542 1.285004 2.931617 1.501594 2.187792 3.287731 4.025015 3.832815 2.904168 4.959798 3.234766 3.059710 3.403778 4.543862 4.530277 4.896965 5.424177 3.356308 3.934977 4.197459 2.678102 2.627115 0.000000 4.613356 6.453797 6.718126 7.219216 7.691253 5.182051 4.924776 5.676840 5.824365 1.108041 3.663882 3.402085 3.928713 4.608960 5.572284 4.717054 4.067313 5.854340 4.616127 3.494049 3.754869 4.503282 4.018359 5.078068 5.344905 3.390658 3.377040 4.433359 2.798919 4.038533 2.045916 0.000000 4.542431 6.664014 6.050597 7.738911 6.627402 5.850484 6.279800 4.679585 4.009262 3.656605 1.107900 3.400915 3.992054 5.551442 6.010509 5.206938 6.159191 5.715101 6.744710 6.402645 4.693164 4.858173 4.788827 4.357357 5.928021 7.117455 7.440265 8.057021 6.617241 2.049334 4.031674 4.601791 0.000000 4.309189 6.507285 6.347867 7.479350 7.190093 5.360535 5.440344 5.041998 4.803978 1.567565 1.569338 2.796416 3.362037 4.572113 5.377448 4.279902 4.758659 5.151979 5.465009 4.610161 3.358573 3.739730 3.374947 3.798324 4.816742 5.125619 5.275430 6.157197 4.658039 2.492117 2.486475 2.346528 2.345520 0.000000 5.515341 7.714787 7.548252 8.679704 8.371179 6.549841 6.572895 6.228882 5.929738 2.442060 2.444444 3.979741 4.394458 5.377100 6.247272 4.814956 5.596271 5.580900 6.421585 5.234171 3.694063 3.645042 2.992623 3.705422 4.673924 5.728156 5.659722 6.809122 5.372516 3.570662 3.563481 2.810301 2.814671 1.211051 0.000000 C10H15B2N4O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.7534 AuxInfo=1/0/N:2,3,10,11,1,34,12,6,8,31,30;22,26,14,16,17,18,19,21,20/E:(1,2)(3,4)(8,9)(10,11);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.4,10.2,11.2;3.3,4.3,5.3,6.1,7.1/rA:35nC3C3C3HHNHNHC3C3B4HC3HC3C3O1O1OOCHHHCHHHN2N2HHBH/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s1;s12;;s14;s14;s14;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s11s12;s10s12;s10;s11;s10s11;s34;/rC:2.2667,.3266,-.0669;3.9903,-1.0134,-.5199;4.3955,.2661,-.7522;4.5234,-1.9532,-.622;5.348,.6609,-1.09;2.6817,-.9439,-.0972;2.0128,-1.7172,.0558;3.31,1.065,-.4632;3.2054,2.0718,-.565;-.673,1.0709,2.1179;-.0673,3.1163,.5545;.8041,.9151,.2444;.1241,.3448,-.6965;-.8947,-1.0519,-1.2805;-.2931,-1.2683,-2.1639;-2.087,-.2264,-1.5418;-.6367,-1.9174,-.1278;-2.5127,-.0266,-2.6542;.4178,-2.5202,.0159;-1.6285,-1.9976,.741;-2.6143,.3281,-.445;-3.7409,1.1627,-.6469;-4.0402,1.5148,.3466;-3.4843,2.0173,-1.29;-4.5635,.6052,-1.1178;-1.3232,-2.6073,1.9856;-2.2394,-2.5503,2.5832;-1.0204,-3.655,1.8482;-.509,-2.0454,2.467;.8023,2.3854,-.0513;.1856,.3496,1.4904;-1.1622,.6224,3.0052;-.0748,4.1995,.3222;-1.0634,2.497,1.5972;-2.0632,3.0728,1.9652; 0.4502827 0.2799518 0.2363490 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= 939 939 939 939 939 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -959.221498490774 -959.343396919917 -0.121898429144 -959.719957760267 -0.376560840350 -959.720879836370 -0.000922076103 -959.720937041717 -0.000057205347 -959.720962952292 -0.000025910575 -959.720964231243 -0.000001278951 -959.720964642306 -0.000000411063 -959.720964719745 -0.000000077439 -959.720964754760 -0.000000035015 -959.720964773071 -0.000000018312 -959.720964780178 -0.000000007106 -959.720964782971 -0.000000002794 -959.720964784039 -0.000000001068 -959.720964784773 -0.000000000734 -959.720964785218 -0.000000000446 -959.720964785358 -0.000000000139 -959.720964785426 -0.000000000068 -959.720964785 18 0.7631 9.551098805830e+02 -5.412990925000e+03 1.913343063057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571057744 LenY= 1570163774 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. 0.7631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C H H N H N H C C B H C H C C O O O O C H H H C H H H N N H H B H 13 13 13 1 1 14 1 14 1 13 13 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 1 1 11 1 -0.00912 -0.00063 0.00022 -0.00008 -0.00002 0.00266 -0.00025 0.00359 -0.00020 0.00121 0.00256 0.03441 0.00716 0.08065 -0.01011 -0.03016 -0.02930 0.01183 0.00830 0.00319 -0.00202 -0.00041 0.00006 0.00052 0.00032 -0.00064 -0.00001 0.00075 0.00110 -0.00264 -0.00768 -0.00074 -0.00072 -0.00101 -0.00018 -10.25305 -0.71044 0.24287 -0.35885 -0.10587 0.85842 -1.10389 1.15894 -0.91625 1.35763 2.88342 49.35979 32.00733 90.66229 -45.18371 -33.90144 -32.93568 -7.17254 -5.03160 -1.93338 1.22220 -0.46441 0.27913 2.32635 1.42782 -0.71723 -0.04175 3.33286 4.91493 -0.85379 -2.48248 -3.31916 -3.20303 -1.44754 -0.80943 -3.65854 -0.25350 0.08666 -0.12804 -0.03778 0.30630 -0.39390 0.41354 -0.32694 0.48444 1.02888 17.61280 11.42101 32.35056 -16.12267 -12.09688 -11.75227 -2.55934 -1.79540 -0.68988 0.43611 -0.16571 0.09960 0.83010 0.50948 -0.25593 -0.01490 1.18925 1.75377 -0.30465 -0.88581 -1.18436 -1.14292 -0.51652 -0.28882 -3.42005 -0.23698 0.08101 -0.11970 -0.03531 0.28634 -0.36822 0.38658 -0.30563 0.45286 0.96181 16.46466 10.67650 30.24169 -15.07166 -11.30830 -10.98616 -2.39250 -1.67836 -0.64490 0.40768 -0.15491 0.09311 0.77599 0.47627 -0.23924 -0.01392 1.11172 1.63945 -0.28480 -0.82807 -1.10715 -1.06842 -0.48285 -0.27000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.003148 0.001158 -0.001215 0.001236 0.001281 -0.000791 0.006424 -0.013247 0.000231 0.018811 0.017653 -0.002401 -0.003732 0.011767 -0.002919 -0.002134 -0.008773 -0.148530 -0.104982 -0.047603 0.026312 0.002581 0.001360 0.000242 0.002557 -0.002686 -0.001011 -0.001667 -0.001681 -0.024182 -0.002208 -0.002159 -0.003533 -0.003873 0.001944 0.005934 -0.002966 -0.003085 -0.000267 -0.000678 -0.015847 -0.001953 -0.017159 0.001266 -0.020698 -0.034652 -0.028781 0.009977 0.247912 -0.021141 -0.004779 0.011161 0.331090 0.219708 0.053888 0.005502 -0.000988 -0.000463 0.001095 -0.001236 -0.001706 -0.001021 0.000768 -0.001535 0.040090 0.015685 -0.001781 0.006449 -0.000108 -0.000705 -0.009081 0.001808 0.004300 -0.000969 -0.000603 0.016638 -0.004471 0.030406 -0.001497 0.001888 0.016999 0.031182 -0.006245 -0.259679 0.024060 0.006913 -0.002387 -0.182560 -0.114725 -0.006286 -0.031813 -0.001593 -0.000897 -0.001337 -0.001321 0.004392 0.002033 0.000899 0.003215 -0.015909 -0.013477 0.003940 -0.002915 0.003981 -0.001239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.000131 0.000153 0.000411 -0.000770 0.000665 0.003276 0.001141 0.001275 0.001493 0.015148 0.009936 0.041622 0.040258 0.526393 0.008367 -0.026416 0.000006 0.166689 0.137286 0.052473 0.033586 -0.001339 -0.001373 -0.002478 -0.001654 0.000931 0.000705 0.000006 0.000142 -0.039952 -0.018587 0.001851 0.002488 0.009144 -0.001623 -0.009756 0.002993 0.000245 0.000110 -0.000312 0.019563 0.001461 0.004631 0.000091 0.032063 0.059948 0.071761 0.031609 0.248412 -0.037671 0.006658 0.001969 -0.006119 0.053014 0.030685 0.006178 -0.001660 -0.000807 0.000335 -0.000475 0.000220 -0.001490 -0.000458 0.000168 -0.060465 -0.036840 -0.000893 0.002108 0.010116 -0.000805 0.002720 0.000611 0.001803 0.000089 0.000002 0.006651 -0.001902 0.003622 -0.000691 0.010353 0.008436 0.055006 0.034720 0.311588 0.026044 -0.002844 -0.010485 -0.043477 0.140758 0.073784 0.012212 0.000991 0.000987 0.000363 0.000431 -0.000499 -0.001326 -0.002968 -0.001288 -0.032507 -0.011438 -0.001354 -0.001115 0.013444 0.001720 0.4752 -0.1118 0.8728 0.4229 0.8988 -0.1151 0.7716 -0.4238 -0.4744 -0.0147 0.0055 0.0092 -1.978 0.741 1.237 -0.706 0.264 0.441 -0.66 0.247 0.413 1 C 13 0.0912 0.9796 -0.1788 0.7427 -0.1865 -0.6431 0.6634 0.0742 0.7446 -0.0031 -0.0015 0.0045 -0.411 -0.197 0.609 -0.147 -0.07 0.217 -0.137 -0.066 0.203 2 C 13 -0.1467 0.9651 -0.2169 0.9876 0.1306 -0.0871 0.0557 0.227 0.9723 -0.0036 -0.0012 0.0047 -0.477 -0.159 0.635 -0.17 -0.057 0.227 -0.159 -0.053 0.212 3 C 13 -0.1342 -0.254 0.9579 0.3637 0.8865 0.286 0.9218 -0.3868 0.0266 -0.001 -6.0E-4 0.0016 -0.538 -0.296 0.834 -0.192 -0.106 0.297 -0.179 -0.099 0.278 4 H 1 -0.3162 0.8925 -0.3216 0.0318 0.3488 0.9367 0.9481 0.286 -0.1387 -9.0E-4 -6.0E-4 0.0015 -0.488 -0.327 0.815 -0.174 -0.117 0.291 -0.163 -0.109 0.272 5 H 1 0.1065 0.9622 -0.2506 0.838 -0.2225 -0.4983 0.5352 0.1569 0.83 -0.0172 -0.0133 0.0305 -0.664 -0.513 1.177 -0.237 -0.183 0.42 -0.221 -0.171 0.393 6 N 14 -0.1485 0.4765 0.8665 -0.0387 0.8728 -0.4866 0.9882 0.1058 0.1111 -0.0058 -9.0E-4 0.0067 -3.077 -0.503 3.58 -1.098 -0.18 1.278 -1.026 -0.168 1.194 7 H 1 -0.2276 0.9724 -0.0513 0.968 0.2202 -0.1202 0.1056 0.0771 0.9914 -0.0176 -0.0135 0.0312 -0.681 -0.522 1.203 -0.243 -0.186 0.429 -0.227 -0.174 0.401 8 N 14 -0.2941 0.3448 0.8914 0.7754 -0.4592 0.4335 0.5588 0.8187 -0.1323 -0.0018 -6.0E-4 0.0024 -0.957 -0.322 1.279 -0.342 -0.115 0.456 -0.319 -0.107 0.427 9 H 1 -0.3822 0.9188 0.0987 -0.5139 -0.3001 0.8036 0.768 0.2564 0.5869 -0.0259 -0.0225 0.0484 -3.474 -3.017 6.491 -1.24 -1.077 2.316 -1.159 -1.006 2.165 10 C 13 0.7086 -0.1508 -0.6893 0.0271 0.982 -0.187 0.7051 0.1138 0.6999 -0.0428 -0.036 0.0788 -5.741 -4.829 10.569 -2.048 -1.723 3.771 -1.915 -1.611 3.526 11 C 13 0.1905 0.7728 -0.6054 0.8057 -0.4754 -0.3534 0.5609 0.4204 0.7132 -0.0616 -0.0584 0.12 -10.549 -10.005 20.554 -3.764 -3.57 7.334 -3.519 -3.337 6.856 12 B 11 0.8279 -0.4672 -0.3103 -0.0384 -0.5992 0.7997 0.5596 0.6501 0.514 -0.0383 -0.0338 0.0721 -20.435 -18.023 38.458 -7.292 -6.431 13.723 -6.816 -6.012 12.828 13 H 1 0.6922 -0.675 0.2555 -0.4214 -0.0906 0.9023 0.5859 0.7323 0.3472 -0.4098 -0.407 0.8168 -54.997 -54.612 109.61 -19.624 -19.487 39.111 -18.345 -18.217 36.562 14 C 13 -0.5472 0.657 -0.5187 0.6632 0.7183 0.2102 -0.5106 0.229 0.8287 -0.0487 -0.0058 0.0545 -25.969 -3.092 29.061 -9.266 -1.103 10.37 -8.662 -1.032 9.694 15 H 1 0.694 0.7166 -0.0698 -0.2028 0.2876 0.936 0.6908 -0.6354 0.345 -0.0301 0.0046 0.0255 -4.037 0.617 3.42 -1.44 0.22 1.22 -1.347 0.206 1.141 16 C 13 0.7745 -0.2787 -0.5679 0.6315 0.3926 0.6686 -0.0366 0.8764 -0.4801 -0.0102 -0.0067 0.0169 -1.371 -0.897 2.268 -0.489 -0.32 0.809 -0.457 -0.299 0.757 17 C 13 0.8773 -0.3037 -0.3717 0.3768 -0.0439 0.9253 0.2973 0.9518 -0.0759 -0.2036 -0.183 0.3866 14.735 13.241 -27.976 5.258 4.725 -9.983 4.915 4.417 -9.332 18 O 17 -0.2181 -0.2647 0.9393 0.9199 -0.3772 0.1073 0.326 0.8875 0.3258 -0.1667 -0.1551 0.3218 12.062 11.223 -23.285 4.304 4.005 -8.309 4.023 3.744 -7.767 19 O 17 0.9142 -0.4043 0.028 -0.2324 -0.4665 0.8535 0.332 0.7867 0.5204 -0.0699 -0.055 0.1248 5.056 3.977 -9.033 1.804 1.419 -3.223 1.686 1.327 -3.013 20 O 17 0.0999 -0.3558 0.9292 -0.6059 0.719 0.3404 0.7893 0.597 0.1437 -0.0358 -0.017 0.0528 2.592 1.231 -3.824 0.925 0.439 -1.364 0.865 0.411 -1.275 21 O 17 0.1719 -0.4463 0.8782 0.4348 0.8343 0.3389 0.884 -0.3236 -0.3375 -0.0024 -0.0013 0.0037 -0.325 -0.172 0.497 -0.116 -0.061 0.177 -0.108 -0.057 0.166 22 C 13 -0.1223 -0.6924 0.7111 0.5739 0.5353 0.6198 0.8098 -0.4838 -0.3319 -0.0017 -8.0E-4 0.0025 -0.917 -0.423 1.34 -0.327 -0.151 0.478 -0.306 -0.141 0.447 23 H 1 0.6493 0.555 -0.5199 0.4056 0.3255 0.8541 -0.6433 0.7655 0.0138 -0.0021 -0.001 0.0032 -1.144 -0.555 1.699 -0.408 -0.198 0.606 -0.382 -0.185 0.567 24 H 1 0.2814 0.8786 -0.3858 0.2501 0.321 0.9134 0.9264 -0.3535 -0.1294 -0.002 -0.0013 0.0033 -1.043 -0.693 1.736 -0.372 -0.247 0.62 -0.348 -0.231 0.579 25 H 1 0.8502 -0.5232 -0.0585 0.526 0.8487 0.0553 0.0207 -0.0778 0.9968 -0.0033 -0.0012 0.0044 -0.439 -0.156 0.595 -0.157 -0.056 0.212 -0.147 -0.052 0.199 26 C 13 0.8009 -0.5887 0.1097 0.4742 0.7353 0.4842 -0.3657 -0.3358 0.8681 -0.0017 -0.0014 0.0032 -0.925 -0.768 1.693 -0.33 -0.274 0.604 -0.308 -0.256 0.565 27 H 1 0.4585 0.6176 0.639 0.8866 -0.3668 -0.2816 -0.0605 -0.6957 0.7158 -0.0023 -0.0015 0.0038 -1.226 -0.813 2.04 -0.438 -0.29 0.728 -0.409 -0.271 0.68 28 H 1 -0.5268 0.8208 0.2209 0.8496 0.516 0.109 0.0246 -0.2451 0.9692 -0.002 -0.0016 0.0035 -1.052 -0.839 1.892 -0.376 -0.299 0.675 -0.351 -0.28 0.631 29 H 1 0.6917 0.3455 0.6342 -0.6235 -0.1575 0.7658 -0.3644 0.9251 -0.1065 -0.0996 0.04 0.0596 -3.84 1.543 2.297 -1.37 0.55 0.82 -1.281 0.515 0.766 30 N 14 0.6403 0.2973 0.7082 0.2032 0.8236 -0.5295 0.7407 -0.483 -0.4669 -0.0516 0.0185 0.0331 -1.99 0.712 1.278 -0.71 0.254 0.456 -0.664 0.237 0.426 31 N 14 0.7317 -0.6808 -0.0346 0.6518 0.684 0.3276 -0.1994 -0.2622 0.9442 -0.0038 -7.0E-4 0.0045 -2.048 -0.355 2.403 -0.731 -0.127 0.858 -0.683 -0.118 0.802 32 H 1 0.7617 -0.2087 -0.6134 0.6109 -0.0844 0.7872 0.216 0.9743 -0.0632 -0.0059 -0.0012 0.0071 -3.155 -0.619 3.774 -1.126 -0.221 1.347 -1.052 -0.206 1.259 33 H 1 -0.2953 0.812 -0.5035 0.8383 -0.0326 -0.5442 0.4583 0.5828 0.6711 -0.0118 -0.0108 0.0226 -2.015 -1.849 3.863 -0.719 -0.66 1.379 -0.672 -0.617 1.289 34 B 11 PT10464.900S Mon Oct 7 14:10:25 2024 -19.29854 -19.29161 -19.23929 -19.22965 -14.52119 -14.51072 -14.40284 -14.40004 -10.42413 -10.41250 -10.36687 -10.35483 -10.35339 -10.33233 -10.33178 -10.32865 -10.29152 -10.28880 -6.83806 -6.81584 -1.22196 -1.20991 -1.17293 -1.12468 -1.11744 -1.03365 -0.98621 -0.94770 -0.89695 -0.89442 -0.82720 -0.79612 -0.77106 -0.74606 -0.72629 -0.68417 -0.67335 -0.65851 -0.65607 -0.62933 -0.61353 -0.61232 -0.59134 -0.58610 -0.57684 -0.56987 -0.56380 -0.56212 -0.54915 -0.54785 -0.54212 -0.50943 -0.50444 -0.49969 -0.49827 -0.47243 -0.46860 -0.46255 -0.45498 -0.45003 -0.43392 -0.43044 -0.42753 -0.39697 -0.39130 -0.38717 -0.38127 -0.37502 -0.35873 -0.35222 -0.33186 -0.28087 -0.27479 -0.01269 0.05857 0.06657 0.07069 0.07645 0.10513 0.11925 0.12893 0.13121 0.13748 0.14029 0.14661 0.15283 0.15434 0.15643 0.16270 0.16660 0.17418 0.18392 0.18942 0.19365 0.20022 0.20265 0.20993 0.21548 0.21800 0.22439 0.23312 0.23885 0.24648 0.25317 0.25632 0.26223 0.27491 0.27945 0.28753 0.29090 0.29595 0.30022 0.30574 0.31313 0.31900 0.32246 0.33185 0.33444 0.34149 0.34187 0.34888 0.35560 0.36387 0.37139 0.38224 0.38666 0.39186 0.39708 0.40122 0.40223 0.40727 0.41351 0.41688 0.41847 0.42601 0.43106 0.43853 0.44109 0.44534 0.45062 0.45732 0.45963 0.46126 0.46486 0.47482 0.47567 0.48033 0.48253 0.48977 0.49526 0.49854 0.50522 0.50765 0.51357 0.51506 0.51845 0.52606 0.53098 0.53192 0.53889 0.54506 0.54747 0.54890 0.55521 0.55857 0.56865 0.57597 0.57930 0.58676 0.59272 0.59409 0.60011 0.60606 0.61466 0.61626 0.62506 0.63209 0.64055 0.64569 0.65671 0.66580 0.67152 0.67577 0.68191 0.68974 0.69506 0.69908 0.70507 0.70751 0.71789 0.72010 0.72465 0.73206 0.73449 0.74514 0.75531 0.75912 0.76111 0.76905 0.77173 0.77461 0.78219 0.79794 0.80148 0.80857 0.81346 0.81796 0.83303 0.84279 0.84786 0.85126 0.86677 0.87007 0.87346 0.87969 0.88652 0.89930 0.90647 0.91914 0.92044 0.92727 0.93292 0.93481 0.93998 0.94596 0.96448 0.96610 0.97336 0.97851 0.98389 0.99335 1.00518 1.01069 1.01774 1.02666 1.02873 1.03672 1.04444 1.04954 1.05637 1.06520 1.07228 1.07926 1.09105 1.09545 1.09649 1.10005 1.10474 1.11080 1.11688 1.12087 1.12865 1.13763 1.14097 1.14302 1.15656 1.16060 1.16867 1.17679 1.18362 1.19265 1.19725 1.21048 1.21388 1.21810 1.22238 1.23095 1.23448 1.24766 1.25033 1.25717 1.26901 1.27473 1.27987 1.29198 1.29780 1.30458 1.31276 1.32065 1.33139 1.34671 1.34738 1.35438 1.36157 1.37004 1.37475 1.37734 1.38520 1.38812 1.40298 1.40812 1.41597 1.42628 1.43600 1.43959 1.45212 1.45905 1.46321 1.46488 1.47244 1.48339 1.48809 1.49372 1.50229 1.50701 1.52088 1.52517 1.53494 1.54043 1.54145 1.55015 1.56461 1.56778 1.57382 1.57731 1.58772 1.60011 1.60219 1.60893 1.61634 1.61993 1.63604 1.63745 1.65217 1.66244 1.66931 1.67761 1.68463 1.69484 1.70201 1.70694 1.71671 1.72225 1.72239 1.74311 1.74457 1.74664 1.75218 1.76289 1.77463 1.78184 1.79334 1.80696 1.81283 1.81628 1.82894 1.83347 1.85002 1.85209 1.87567 1.88635 1.89071 1.89823 1.91292 1.91360 1.92745 1.93571 1.94954 1.95784 1.96694 1.97120 1.97440 1.98809 2.00248 2.00300 2.02851 2.02968 2.03706 2.04722 2.05574 2.07036 2.07627 2.08417 2.08995 2.10623 2.11592 2.13463 2.13903 2.14948 2.17177 2.18320 2.18819 2.20123 2.20487 2.22337 2.23331 2.24406 2.25745 2.27281 2.27884 2.28929 2.30022 2.30155 2.31026 2.32996 2.33486 2.34441 2.35092 2.35822 2.36419 2.36562 2.38204 2.39337 2.40332 2.42227 2.44491 2.45194 2.45999 2.46891 2.47974 2.48137 2.48992 2.50143 2.50577 2.51132 2.52812 2.53465 2.55554 2.56492 2.56687 2.58194 2.58658 2.61209 2.61468 2.62515 2.63913 2.65160 2.65513 2.66466 2.67203 2.67623 2.68150 2.69853 2.70574 2.72453 2.73261 2.74219 2.75659 2.76470 2.77594 2.78929 2.79920 2.80693 2.81229 2.81980 2.84659 2.85902 2.86277 2.87492 2.88566 2.89300 2.89875 2.90271 2.90716 2.92052 2.92879 2.95106 2.96003 2.96707 2.97667 2.98096 2.98474 2.99658 3.00341 3.01087 3.02478 3.03278 3.03882 3.04294 3.04862 3.05450 3.06157 3.06509 3.06888 3.07854 3.08672 3.08973 3.10011 3.10643 3.11617 3.12045 3.12435 3.13141 3.13509 3.15139 3.16276 3.16812 3.16943 3.17875 3.18940 3.19518 3.20181 3.20524 3.20799 3.21335 3.21827 3.22087 3.23512 3.23986 3.26084 3.26682 3.27767 3.28899 3.29445 3.29878 3.30793 3.31517 3.32280 3.33337 3.33879 3.34382 3.34976 3.35998 3.36671 3.37552 3.37930 3.37998 3.39767 3.40424 3.41273 3.41767 3.42165 3.42427 3.43173 3.43788 3.44798 3.45529 3.46112 3.46540 3.47390 3.47906 3.48416 3.48893 3.50118 3.51576 3.51975 3.52595 3.53594 3.54558 3.55042 3.55626 3.56182 3.56286 3.56757 3.57883 3.58409 3.58838 3.59856 3.61309 3.61533 3.62503 3.62681 3.63562 3.63995 3.64685 3.65524 3.66197 3.67324 3.68417 3.68936 3.70209 3.70333 3.71028 3.71845 3.74969 3.75254 3.75650 3.75946 3.77355 3.77978 3.78724 3.79065 3.79954 3.80935 3.81702 3.82580 3.83657 3.84840 3.85743 3.86142 3.87177 3.87664 3.89349 3.89467 3.90219 3.91532 3.91874 3.93412 3.93944 3.94333 3.95330 3.96202 3.96724 3.97422 3.97508 3.98227 3.99350 4.00014 4.01890 4.02541 4.03114 4.03704 4.05110 4.05557 4.07300 4.08429 4.09331 4.10485 4.11085 4.12370 4.12949 4.13567 4.13687 4.14714 4.16524 4.17145 4.17658 4.18541 4.19352 4.20089 4.21458 4.22535 4.23866 4.25035 4.25824 4.26422 4.28559 4.29530 4.30459 4.30961 4.31383 4.31882 4.32947 4.33629 4.34008 4.35460 4.37657 4.38851 4.39354 4.40022 4.40460 4.41193 4.43134 4.44212 4.45384 4.46863 4.48293 4.49883 4.50863 4.52486 4.54416 4.54996 4.56117 4.58237 4.59609 4.60375 4.61750 4.62659 4.62943 4.63760 4.65207 4.66242 4.66730 4.68401 4.69096 4.73584 4.74153 4.75442 4.76489 4.79211 4.79420 4.81067 4.81550 4.82625 4.83054 4.84907 4.86175 4.87856 4.89389 4.89626 4.90705 4.91019 4.93298 4.93633 4.95599 4.96269 4.97177 4.98690 4.99322 4.99654 5.03028 5.03547 5.05238 5.05427 5.06334 5.07191 5.07783 5.08282 5.09843 5.09878 5.12440 5.15177 5.16272 5.17447 5.18335 5.18379 5.19008 5.19263 5.21693 5.21900 5.22505 5.24203 5.27172 5.27483 5.28851 5.29068 5.30958 5.31053 5.32166 5.33284 5.34054 5.34383 5.34748 5.36277 5.37636 5.38445 5.40283 5.42015 5.42301 5.44030 5.45635 5.45822 5.47319 5.47362 5.49584 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5.93470 5.93925 5.96146 6.04385 6.06543 6.08138 6.17247 6.18941 6.23637 6.25047 6.28690 6.29733 6.30848 6.33033 6.36551 6.39324 6.44857 6.48156 6.49660 6.54180 6.57130 6.61689 6.67256 6.70569 6.77166 6.83284 6.84710 6.86574 6.89203 6.91711 6.94447 6.99539 7.02360 7.04342 7.06914 7.10902 7.16219 7.19210 7.22867 7.29364 7.35988 7.50880 7.53404 7.58369 7.60493 15.67061 16.12757 22.99237 23.15470 23.29365 23.40869 23.47032 23.54098 23.62790 23.64037 23.70427 23.74796 32.60079 32.66760 33.01896 33.04650 44.06125 44.16536 44.36206 44.47128 2-A. 4.5452 -0.6261 1.2773 4.7626 -87.9572 -113.7157 -124.1446 0.0390 -13.1812 -2.1485 20.6486 -5.1099 -15.5388 0.0390 -13.1812 -2.1485 88.3129 -33.5917 25.0688 3.4512 3.5127 -16.0660 13.0518 -21.2911 2.2362 6.9920 -2995.0853 -2026.6388 -1238.6778 4.8532 -147.1212 39.6304 -64.4335 -78.9962 -50.2210 -845.8146 -874.0282 -508.6814 -49.0268 -4.5196 30.6401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-10-07T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-959.7209648 S2=0.763116 S2-1=0. S2A=0.750131 RMSD=6.684e-09 Dipole=-1.7714556,0.1113426,-0.600408 Quadrupole=15.9840857,-4.4953551,-11.4887306,-1.6859336,-8.1684948,4.1189403 PG=C01 [X(C10H15B2N4O4)] 0 -2.3223931709 0.5012077959 0.1034086852 0 -4.2459360922 -0.6144937367 0.267497249 0 -4.4749524965 0.6592464067 0.6920778054 0 -4.9145208031 -1.4662171943 0.1944929978 0 -5.3789315964 1.1367780067 1.0555726046 0 -2.9178747289 -0.6798428462 -0.0905063747 0 -2.3599240809 -1.5123731161 -0.3442248391 0 -3.2698576253 1.3186718344 0.5776864782 0 -3.0270618172 2.2690396268 0.8472209295 0 0.8204111186 1.1222147084 -1.8218043248 0 0.4238473515 2.964829577 0.0335230385 0 -0.774001731 0.901245368 -0.0539881758 0 -0.2416698038 0.0932908773 0.8044030541 0 0.5272957086 -1.5166277768 1.1873629981 0 -0.1514871588 -1.7748139377 2.0008595964 0 1.8085838044 -0.9340310719 1.6235683241 0 0.2167581409 -2.1407785525 -0.1004653322 0 2.1908505641 -0.9787330844 2.7683002409 0 -0.9032364893 -2.5454933476 -0.3792474712 0 1.2371313145 -2.2337967816 -0.9343077502 0 2.4757132367 -0.301165116 0.6525874749 0 3.6969359963 0.3096506447 1.0294813472 0 4.103398557 0.7635990753 0.1187609162 0 3.5284006068 1.0816063513 1.7945655716 0 4.4002870827 -0.4337934953 1.4317320543 0 0.9223801923 -2.5866454997 -2.2723632844 0 1.871530856 -2.5769011116 -2.8190041711 0 0.4634264051 -3.5842706458 -2.3200280147 0 0.2285407056 -1.8386178867 -2.6839208963 0 -0.5773085826 2.289215774 0.4791732058 0 -0.1697932582 0.4508400395 -1.3527767302 0 1.2921937539 0.7494100814 -2.7524994517 0 0.573945381 3.9841813076 0.440752362 0 1.3808458767 2.3724063549 -1.0600991122 0 2.4738085725 2.8395808111 -1.2921010353