Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 70 71 346 (5D, 7F) def2SVP 99 99 C1[X(C10H16BN4O4)] C1[X(C10H16BN4O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 250.94240000000002 0 2 AuxInfo=1/0/N:3,4,28,29,1,27,2,5,32,30;19,20,11,13,14,15,17,16,18;10/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3;3.3,4.3,5.3,6.1,7.1;/rA:35nC3NC3C3NHHHHH0C3HC3C3O1OO1OCCHHHHHHBC3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1;;s28;s27s29;s30;s27s28;s32;s29;s28;/rC:2.3861,.3303,-.0787;2.5011,-.9836,-.3086;3.7677,-1.2789,-.7605;4.4489,-.1047,-.8507;3.5673,.8652,-.4318;1.7043,-1.6558,-.1797;4.0736,-2.2906,-1.0078;5.4639,.1108,-1.1683;3.7115,1.8679,-.3649;.0778,.4807,-.6745;-1.4089,-.8684,-1.016;-1.0472,-.9057,-2.0444;-2.647,-.1085,-.8234;-1.1467,-2.0917,-.2729;-3.3068,-.0196,.1868;-2.9425,.6103,-1.9318;-.1283,-2.7733,-.4082;-2.0677,-2.4419,.6281;-4.0912,1.4275,-1.8454;-1.741,-3.5183,1.4869;-4.1996,1.9141,-2.8222;-4.9886,.8314,-1.6216;-3.9847,2.1884,-1.057;-.826,-3.2908,2.0539;-2.5914,-3.6268,2.1696;-1.5875,-4.4484,.9212;1.164,1.2721,.4057;.4088,2.3678,2.3779;.4593,3.2951,1.1836;1.5081,2.6834,.2919;1.5423,3.4452,-.3717;.5201,1.0355,1.7653;-.3912,.5968,1.8159;-.1167,4.1804,1.012;.3152,2.6194,3.4137; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=86_2COOME_TS.log chk=86_2COOME_TS.chk Mem=24000MB 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 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 0 0 2 1 2 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 3 3 4 4 5 6 10 10 11 11 11 13 13 14 14 16 18 19 19 19 20 20 20 27 27 28 28 28 29 29 30 32 2 5 27 3 6 4 7 5 8 9 17 11 27 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 30 32 29 32 35 30 34 31 33 1.3388 1.3438 1.6172 1.3769 1.0504 1.3604 1.0855 1.376 1.0851 1.0153 2.1586 2.0364 1.7242 1.0908 1.4654 1.4552 1.2098 1.3537 1.2329 1.3352 1.4124 1.4152 1.0966 1.1003 1.1009 1.1003 1.0959 1.0994 1.4571 1.5228 1.5129 1.4706 1.07 1.5065 1.07 1.0109 1.0127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 2 11 10 10 10 12 12 13 11 11 15 11 11 17 13 6 14 16 16 16 21 21 22 18 18 18 24 24 25 1 1 1 10 10 30 29 29 32 28 28 30 27 27 29 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 10 11 11 11 11 11 11 13 13 13 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 5 27 27 3 6 6 4 7 7 5 8 8 4 9 9 17 27 12 13 14 13 14 14 15 16 16 17 18 18 19 14 20 21 22 23 22 23 23 24 25 26 25 26 26 10 30 32 30 32 32 32 35 35 30 34 34 29 31 31 28 33 33 105.6641 133.4624 120.7412 110.2322 122.8056 126.9341 107.2956 122.2632 130.4118 105.5068 131.2361 123.2569 111.2596 120.0435 128.6964 164.2217 150.3459 86.4814 104.5523 109.8606 114.9498 113.137 121.4054 127.4879 110.616 121.7132 123.8859 116.1545 119.9269 115.7631 113.7957 116.7271 106.4225 111.2419 111.4117 109.9309 109.9229 107.9166 110.3312 105.917 111.3161 110.1607 108.9062 110.1876 91.2081 111.2331 119.7697 122.9827 102.8093 108.6672 102.9361 128.532 128.532 103.9822 128.0089 128.0089 100.5215 142.1142 96.0911 105.2622 119.5005 107.6697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 D82 D83 5 5 27 27 2 2 27 27 2 2 2 5 5 5 1 1 6 6 1 3 2 2 7 7 3 3 8 8 2 27 27 27 11 11 11 10 10 12 12 14 14 10 10 12 12 13 13 11 15 11 18 11 17 13 13 13 14 14 14 1 1 10 10 32 32 1 1 10 10 30 30 32 32 35 35 29 29 35 35 28 28 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 14 16 16 16 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 2 2 2 2 5 5 5 5 27 27 27 27 27 27 3 3 3 3 6 6 4 4 4 4 5 5 5 5 17 11 11 11 27 27 27 13 13 13 13 13 13 14 14 14 14 14 14 16 16 17 17 18 18 19 19 19 20 20 20 30 30 30 30 30 30 32 32 32 32 32 32 29 29 29 29 32 32 32 32 30 30 30 30 3 6 3 6 4 9 4 9 10 30 32 10 30 32 4 7 4 7 17 17 5 8 5 8 1 9 1 9 14 12 13 14 1 30 32 15 16 15 16 15 16 17 18 17 18 17 18 19 19 6 6 20 20 21 22 23 24 25 26 29 31 29 31 29 31 28 33 28 33 28 33 30 34 30 34 27 33 27 33 27 31 27 31 2.1095 -176.0844 177.7922 -0.4017 -1.692 178.5352 -178.0471 2.1802 -44.4055 -170.7299 61.112 130.7567 4.4323 -123.7257 -1.7741 -179.9926 176.3267 -1.8918 72.6759 -105.2039 0.6771 -179.513 178.6985 -1.4915 0.6276 -179.6244 -179.2015 0.5465 -65.8094 -155.8998 89.2235 -42.5491 101.3554 -142.1875 -19.5816 -94.2212 80.8806 172.8646 -12.0335 30.51 -154.3882 -58.5083 119.4042 36.2749 -145.8126 179.2466 -2.841 -177.6014 -2.1694 53.3771 -124.4608 -171.376 6.6244 -178.6184 -58.8918 61.5692 58.5984 177.7994 -62.4329 -162.4562 83.0594 91.3362 -23.1482 -28.5469 -143.0313 133.7307 -105.2136 -127.3547 -6.299 4.4116 125.4672 -40.3035 139.6965 139.6965 -40.3035 21.7932 -106.7151 -158.2068 73.2849 42.1482 -172.0488 -137.8518 7.9512 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 365 A 346 A 587 365 1423.7397621829 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 57 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02101 0.00062 0.00134 0.00226 0.00240 0.00286 0.00344 0.00417 0.00634 0.00687 0.00881 0.00939 0.01010 0.01098 0.01220 0.01302 0.01832 0.01868 0.01894 0.02037 0.02139 0.02267 0.02522 0.02865 0.03429 0.03681 0.03832 0.04256 0.04597 0.05053 0.05331 0.05544 0.05888 0.07184 0.07515 0.07918 0.08163 0.08245 0.08483 0.08491 0.08576 0.08662 0.09376 0.09629 0.09929 0.10521 0.10718 0.11383 0.13174 0.13297 0.14621 0.15395 0.16399 0.18800 0.18862 0.18964 0.19158 0.20255 0.20680 0.22135 0.23467 0.23705 0.25673 0.25924 0.26216 0.27249 0.28135 0.29872 0.33167 0.34173 0.34296 0.34338 0.34518 0.35287 0.35499 0.36462 0.36979 0.37647 0.37848 0.38399 0.38430 0.38546 0.39822 0.39912 0.41876 0.41918 0.41980 0.45854 0.46260 0.46902 0.47316 0.47906 0.48079 0.48347 0.48373 0.50557 0.59539 0.78147 0.89785 6.437246569e-12 -2.75191027e-08 Linear search 1 2 0.00026717 0.00000007 0.00000003 0.00000001 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 A62 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 D78 D79 D80 D81 D82 D83 2.53421 2.54680 3.00204 2.60007 1.99794 2.57106 2.05116 2.61018 2.05073 1.91373 3.08140 2.86203 2.78498 2.06465 2.76436 2.71951 2.28055 2.57237 2.34935 2.51415 2.66494 2.66584 2.07334 2.08025 2.08055 2.08084 2.07114 2.07854 2.81444 2.79951 2.56259 2.61185 2.05677 2.63459 2.05640 1.90945 1.90593 1.84603 2.21699 2.21606 1.92802 2.09544 2.25758 1.86944 2.13757 2.27614 1.84850 2.28906 2.14562 1.93277 2.12977 2.21892 2.84108 2.79263 1.62802 1.81312 1.74755 1.99803 1.98042 2.16800 2.24894 1.90968 2.12284 2.14179 2.04350 2.09529 2.01686 2.03553 2.04495 1.85873 1.94408 1.94380 1.91650 1.91937 1.88167 1.94270 1.85108 1.94514 1.91524 1.88774 1.92205 1.66391 2.07901 2.10083 1.98326 1.84913 1.78151 1.92140 2.22640 2.13521 1.92146 2.22736 2.13420 1.88128 2.18841 2.06489 1.89679 2.24009 2.12753 0.00604 -3.07155 3.05519 -0.02240 -0.00443 -3.08718 -3.05365 0.14679 -0.84910 -2.95842 1.10562 2.18107 0.07175 -2.14739 -0.00544 -3.13866 3.06451 -0.06871 0.09640 -2.96763 0.00250 -3.13606 3.13482 -0.00374 0.00118 3.08019 3.14005 -0.06412 0.69796 -1.56451 2.69041 0.43475 1.13187 -2.96873 -1.02701 -1.63532 1.44306 2.89886 -0.30594 0.33299 -2.87182 -1.17973 1.88440 0.53243 -2.68663 3.10335 -0.11571 -3.08305 0.00073 0.27879 -2.78312 -3.06007 0.00623 3.12682 -1.06712 1.03425 1.07812 -3.12281 -1.03097 -2.55381 1.16348 1.79041 -0.77548 -0.19221 -2.75810 2.52983 -0.81866 -1.89926 1.03543 0.18072 3.11541 -0.02264 3.13863 3.09874 -0.02318 -0.10711 -3.05778 3.05345 0.10279 0.14172 2.75493 -3.01830 -0.40510 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -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 -0.00001 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 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1.94515 1.91522 1.88775 1.92206 1.66377 2.07914 2.10072 1.98323 1.84929 1.78150 1.92138 2.22639 2.13523 1.92148 2.22739 2.13414 1.88127 2.18843 2.06489 1.89680 2.24020 2.12749 0.00603 -3.07138 3.05519 -0.02221 -0.00443 -3.08716 -3.05365 0.14681 -0.84928 -2.95853 1.10549 2.18090 0.07165 -2.14751 -0.00542 -3.13866 3.06432 -0.06892 0.09609 -2.96771 0.00249 -3.13608 3.13482 -0.00374 0.00119 3.08018 3.14007 -0.06413 0.69813 -1.56556 2.68941 0.43369 1.13295 -2.96759 -1.02580 -1.63590 1.44252 2.89850 -0.30626 0.33250 -2.87226 -1.17960 1.88452 0.53240 -2.68667 3.10344 -0.11562 -3.08307 0.00075 0.27887 -2.78303 -3.06007 0.00623 3.12702 -1.06691 1.03446 1.07841 -3.12254 -1.03068 -2.55379 1.16349 1.79056 -0.77535 -0.19223 -2.75814 2.52994 -0.81812 -1.89927 1.03585 0.18073 3.11585 -0.02265 3.13863 3.09868 -0.02323 -0.10711 -3.05819 3.05349 0.10241 0.14175 2.75497 -3.01829 -0.40506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001070 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.375594e-08 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 3 3 4 4 5 6 10 10 11 11 11 13 13 14 14 16 18 19 19 19 20 20 20 27 27 28 28 28 29 29 30 32 2 5 27 3 6 4 7 5 8 9 17 11 27 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 30 32 29 32 35 30 34 31 33 1.341 1.3477 1.5886 1.3759 1.0573 1.3605 1.0854 1.3812 1.0852 1.0127 1.6306 1.5145 1.4737 1.0926 1.4628 1.4391 1.2068 1.3612 1.2432 1.3304 1.4102 1.4107 1.0972 1.1008 1.101 1.1011 1.096 1.0999 1.4893 1.4814 1.3561 1.3821 1.0884 1.3942 1.0882 1.0104 1.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 2 11 10 10 10 12 12 13 11 11 15 11 11 17 13 6 14 16 16 16 21 21 22 18 18 18 24 24 25 1 1 1 10 10 30 29 29 32 28 28 30 27 27 29 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 10 11 11 11 11 11 11 13 13 13 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 5 27 27 3 6 6 4 7 7 5 8 8 4 9 9 17 27 12 13 14 13 14 14 15 16 16 17 18 18 19 14 20 21 22 23 22 23 23 24 25 26 25 26 26 10 30 32 30 32 32 32 35 35 30 34 34 29 31 31 28 33 33 105.7695 127.0242 126.9707 110.4675 120.0597 129.3497 107.1107 122.4739 130.4132 105.9114 131.1536 122.9348 110.7397 122.027 127.1345 162.7821 160.0061 93.2787 103.884 100.1271 114.4784 113.4699 124.2172 128.8547 109.4168 121.6297 122.7156 117.0841 120.0515 115.5576 116.6272 117.1668 106.4975 111.3876 111.3713 109.8072 109.9717 107.8116 111.3083 106.0594 111.4484 109.7354 108.1597 110.1255 95.3352 119.1185 120.3684 113.6323 105.9476 102.0727 110.0879 127.5632 122.3386 110.0917 127.6182 122.2804 107.7891 125.3869 118.3093 108.6783 128.3474 121.8986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 5 5 27 27 2 2 27 27 2 2 2 5 5 5 1 1 6 6 1 3 2 2 7 7 3 3 8 8 2 27 27 27 11 11 11 10 10 12 12 14 14 10 10 12 12 13 13 11 15 11 18 11 17 13 13 13 14 14 14 1 1 10 10 32 32 1 1 10 10 30 30 32 32 35 35 29 29 35 35 28 28 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 14 16 16 16 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 2 2 2 2 5 5 5 5 27 27 27 27 27 27 3 3 3 3 6 6 4 4 4 4 5 5 5 5 17 11 11 11 27 27 27 13 13 13 13 13 13 14 14 14 14 14 14 16 16 17 17 18 18 19 19 19 20 20 20 30 30 30 30 30 30 32 32 32 32 32 32 29 29 29 29 32 32 32 32 30 30 30 3 6 3 6 4 9 4 9 10 30 32 10 30 32 4 7 4 7 17 17 5 8 5 8 1 9 1 9 14 12 13 14 1 30 32 15 16 15 16 15 16 17 18 17 18 17 18 19 19 6 6 20 20 21 22 23 24 25 26 29 31 29 31 29 31 28 33 28 33 28 33 30 34 30 34 27 33 27 33 27 31 27 0.346 -175.9871 175.0495 -1.2836 -0.2541 -176.8825 -174.9613 8.4102 -48.6496 -169.505 63.3474 124.9664 4.111 -123.0366 -0.3115 -179.8319 175.5837 -3.9367 5.5236 -170.0325 0.1435 -179.6828 179.6121 -0.2142 0.0676 176.4819 179.9118 -3.6739 39.9901 -89.6396 154.1493 24.9091 64.8513 -170.0956 -58.8435 -93.6971 82.6812 166.0923 -17.5293 19.0787 -164.5429 -67.5936 107.968 30.5057 -153.9327 177.8088 -6.6296 -176.6459 0.0421 15.9735 -159.4608 -175.3291 0.3568 179.1534 -61.1415 59.258 61.7716 -178.9236 -59.07 -146.3226 66.6625 102.583 -44.4319 -11.0127 -158.0276 144.9488 -46.9058 -108.8195 59.326 10.3542 178.4997 -1.2969 179.8302 177.5445 -1.3284 -6.1369 -175.1977 174.95 5.8892 8.1199 157.8457 -172.936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0213736139 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 0 250.94240000000002 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0.4017531 0.2696013 0.2576337 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= 365 365 365 365 365 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= 365 365 365 365 365 MxSgAt= 35 MxSgA2= 35. 1 0.7773 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. 10585 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 3.88D-14 1.00D-09 XBig12= 2.70D-01 8.29D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.47D-02 4.40D-02. 102 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 5.93D-04 6.40D-03. 102 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.35D-05 8.27D-04. 102 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 2.69D-07 7.03D-05. 102 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 2.82D-09 7.04D-06. 102 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 2.61D-11 4.22D-07. 79 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.05D-13 3.01D-08. 22 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 1.49D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.54D-16 Solved reduced A of dimension 815 with 108 vectors. 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0.7766 -0.0155 -0.0086 0.0241 -0.599 -0.33 0.929 -0.214 -0.118 0.332 -0.2 -0.11 0.31 2 N 14 -0.1153 -0.4408 0.8901 0.6226 0.6662 0.4106 0.774 -0.6015 -0.1976 -0.0025 2.0E-4 0.0023 -0.339 0.028 0.311 -0.121 0.01 0.111 -0.113 0.009 0.104 3 C 13 0.3658 0.9061 -0.2125 0.9298 -0.3656 0.0419 0.0397 0.2129 0.9763 -0.0044 -0.0016 0.006 -0.586 -0.215 0.801 -0.209 -0.077 0.286 -0.196 -0.072 0.267 4 C 13 0.877 0.2062 0.434 -0.2939 0.9448 0.1449 -0.3802 -0.2546 0.8892 -0.0171 -0.0118 0.0289 -0.659 -0.455 1.114 -0.235 -0.162 0.398 -0.22 -0.152 0.372 5 N 14 0.0361 0.149 0.9882 0.7013 0.7007 -0.1313 0.712 -0.6977 0.0792 -0.0048 0.0013 0.0035 -2.587 0.717 1.869 -0.923 0.256 0.667 -0.863 0.239 0.624 6 H 1 0.0849 -0.188 0.9785 0.73 0.6801 0.0674 -0.6781 0.7086 0.195 -0.0011 -5.0E-4 0.0016 -0.58 -0.287 0.867 -0.207 -0.102 0.309 -0.193 -0.096 0.289 7 H 1 0.0228 0.8129 -0.582 0.3579 0.5369 0.7639 0.9335 -0.2257 -0.2787 -0.0011 -7.0E-4 0.0018 -0.598 -0.382 0.98 -0.213 -0.136 0.35 -0.199 -0.128 0.327 8 H 1 0.3114 -0.2055 0.9278 0.1138 0.9774 0.1783 0.9434 -0.0501 -0.3277 -0.0033 -0.0 0.0033 -1.744 -0.014 1.758 -0.622 -0.005 0.627 -0.582 -0.005 0.586 9 H 1 -0.5705 0.7282 0.3798 -0.1069 -0.5244 0.8447 0.8143 0.4413 0.377 -0.0185 -0.0158 0.0343 -9.892 -8.411 18.303 -3.53 -3.001 6.531 -3.3 -2.806 6.105 10 H 1 -0.4358 0.8814 -0.1822 -0.3512 0.0198 0.9361 0.8287 0.4719 0.3009 -0.2384 -0.233 0.4715 -31.994 -31.272 63.266 -11.416 -11.159 22.575 -10.672 -10.431 21.103 11 C 13 -0.4489 0.867 -0.2163 0.8936 0.4372 -0.1019 -0.0062 0.2391 0.971 -0.0305 -0.0083 0.0388 -16.271 -4.445 20.716 -5.806 -1.586 7.392 -5.427 -1.483 6.91 12 H 1 0.8932 0.4241 0.1493 0.0391 -0.4041 0.9139 -0.4479 0.8105 0.3775 -0.0142 -0.0035 0.0177 -1.902 -0.473 2.375 -0.679 -0.169 0.847 -0.634 -0.158 0.792 13 C 13 0.6974 -0.2784 -0.6604 0.2748 0.9549 -0.1123 0.6619 -0.1031 0.7425 -0.0147 -0.0032 0.0178 -1.967 -0.427 2.394 -0.702 -0.152 0.854 -0.656 -0.142 0.799 14 C 13 0.2859 -0.616 0.734 -0.6107 0.4731 0.635 0.7384 0.6298 0.2409 -0.1249 -0.1211 0.246 9.038 8.759 -17.797 3.225 3.125 -6.35 3.015 2.922 -5.936 15 O 17 -0.357 0.1191 0.9265 0.6993 -0.6235 0.3497 0.6193 0.7727 0.1393 -0.025 -0.0145 0.0395 1.811 1.048 -2.859 0.646 0.374 -1.02 0.604 0.35 -0.954 16 O 17 -0.6066 -0.2385 0.7584 -0.5746 0.7908 -0.2109 0.5494 0.5637 0.6167 -0.1139 -0.1092 0.2231 8.241 7.901 -16.143 2.941 2.819 -5.76 2.749 2.636 -5.385 17 O 17 0.8275 -0.5193 -0.2134 0.3132 0.7425 -0.5921 0.466 0.4232 0.777 -0.0478 -0.0382 0.086 3.455 2.767 -6.223 1.233 0.987 -2.22 1.153 0.923 -2.076 18 O 17 -0.4697 0.0596 0.8808 0.6903 0.6467 0.3244 -0.5502 0.7605 -0.3449 -0.002 -4.0E-4 0.0024 -0.264 -0.051 0.315 -0.094 -0.018 0.113 -0.088 -0.017 0.105 19 C 13 -0.4933 0.7338 0.4672 0.8699 0.4118 0.2717 -0.007 -0.5404 0.8414 -0.0026 -0.0015 0.0041 -0.354 -0.197 0.551 -0.126 -0.07 0.196 -0.118 -0.066 0.184 20 C 13 -0.4069 0.2846 0.868 0.6894 0.7191 0.0873 -0.5993 0.634 -0.4888 -0.0012 -0.001 0.0021 -0.622 -0.51 1.132 -0.222 -0.182 0.404 -0.208 -0.17 0.378 21 H 1 0.3467 0.8102 0.4726 -0.4332 -0.3086 0.8468 0.832 -0.4983 0.244 -0.0015 -0.0012 0.0027 -0.787 -0.645 1.432 -0.281 -0.23 0.511 -0.262 -0.215 0.478 22 H 1 -0.2414 0.0249 0.9701 0.7838 0.5945 0.1797 -0.5722 0.8037 -0.163 -0.0015 -0.0011 0.0026 -0.788 -0.576 1.364 -0.281 -0.205 0.487 -0.263 -0.192 0.455 23 H 1 -0.2302 0.7807 0.5809 0.9702 0.1375 0.1997 -0.0761 -0.6096 0.7891 -0.0018 -0.0011 0.0028 -0.936 -0.566 1.502 -0.334 -0.202 0.536 -0.312 -0.189 0.501 24 H 1 0.1413 0.7658 0.6273 0.8971 -0.367 0.2461 -0.4187 -0.528 0.7389 -0.0014 -0.0012 0.0025 -0.731 -0.622 1.353 -0.261 -0.222 0.483 -0.244 -0.207 0.451 25 H 1 0.584 0.2058 0.7852 0.7613 -0.4746 -0.4419 0.2817 0.8558 -0.4339 -0.0018 -0.0013 0.003 -0.947 -0.673 1.62 -0.338 -0.24 0.578 -0.316 -0.225 0.54 26 H 1 -0.5889 0.2728 0.7608 -0.047 0.9282 -0.3692 0.8068 0.2532 0.5338 -0.0447 -0.0369 0.0815 -7.648 -6.314 13.962 -2.729 -2.253 4.982 -2.551 -2.106 4.657 27 B 11 0.9738 -0.2271 0.0095 0.1792 0.7413 -0.6468 0.1399 0.6316 0.7626 -0.1354 0.0649 0.0705 -18.175 8.708 9.467 -6.485 3.107 3.378 -6.062 2.905 3.158 28 C 13 -0.0014 -0.5739 0.819 -0.5278 0.696 0.4868 0.8494 0.4316 0.3038 -0.0821 -0.078 0.1601 -11.018 -10.467 21.484 -3.931 -3.735 7.666 -3.675 -3.491 7.166 29 C 13 -0.5146 0.4039 0.7563 0.1062 0.9053 -0.4113 0.8508 0.1314 0.5088 -0.1283 -0.1181 0.2464 -4.947 -4.555 9.503 -1.765 -1.625 3.391 -1.65 -1.519 3.17 30 N 14 -0.4172 0.6784 0.6047 0.8581 0.0749 0.508 0.2994 0.7309 -0.6134 -0.0104 -0.0043 0.0147 -5.56 -2.291 7.851 -1.984 -0.818 2.802 -1.855 -0.764 2.619 31 H 1 0.844 0.0887 -0.5289 0.2275 0.8339 0.5029 0.4857 -0.5447 0.6836 -0.101 -0.0813 0.1823 -3.894 -3.136 7.03 -1.389 -1.119 2.509 -1.299 -1.046 2.345 32 N 14 -0.3463 0.9304 0.1197 0.4852 0.0685 0.8717 0.8029 0.36 -0.4752 -0.0108 -0.003 0.0139 -5.789 -1.627 7.416 -2.066 -0.58 2.646 -1.931 -0.543 2.474 33 H 1 -0.2957 -0.0535 0.9538 0.9244 0.2357 0.2998 -0.2408 0.9704 -0.0203 -0.0127 -1.0E-4 0.0128 -6.791 -0.058 6.849 -2.423 -0.021 2.444 -2.265 -0.019 2.285 34 H 1 3.01779520e+00 1.94248577e-01 -7.30269204e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 7 6 6 7 1 1 1 1 1 6 1 6 6 8 8 8 8 6 6 1 1 1 1 1 1 5 6 6 7 1 7 1 1 1 -0.004242715 0.006278621 -0.002642661 -0.013616388 -0.008002877 0.008294727 0.000432871 -0.004715567 -0.004054807 -0.000926633 -0.001670125 -0.000057162 -0.002423730 -0.000034827 0.003066987 0.009664042 0.009227578 -0.005610824 -0.000064242 -0.000036458 0.000430740 -0.000158396 -0.000294179 -0.000171559 0.002290352 -0.001125758 0.001933194 0.003780460 0.008415833 0.017918983 -0.002161969 -0.001377736 -0.004243937 0.002915352 0.001525309 0.000765780 0.008136258 0.008254397 0.005432983 0.015834007 -0.001776396 0.005197558 -0.001275083 -0.000491596 -0.001283462 -0.002651585 -0.000651431 -0.002278831 0.001884161 0.008660820 -0.000072482 -0.001167273 0.001442105 0.001307771 0.001298455 -0.000553800 0.000076696 -0.001270898 0.002490890 -0.002759646 0.000036402 0.000062306 -0.000165702 -0.000219182 0.000023272 0.000026397 0.000286113 -0.000112062 0.000219393 0.000279322 -0.001395166 0.000343897 0.000008374 -0.000057859 0.000244056 0.000641144 -0.000294862 0.000243629 -0.018447108 -0.050720589 -0.012812252 -0.019990445 0.032631222 -0.137273041 0.059366505 -0.088907797 0.102098040 -0.080250869 0.057051679 0.023027535 0.012770846 -0.019816229 -0.026986491 0.037489363 0.033620858 0.018612331 0.001127647 -0.008385614 -0.001333889 0.008524057 0.023820701 -0.001706939 -0.017899213 -0.003084662 0.014212989 0.137273041 0.024406585 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7658 0.7599 0.7594 0.7588 0.7586 0.7585 0.7577 0.7579 0.7570 0.7581 0.7572 0.7584 0.7583 0.7582 0.7581 0.7577 0.7577 0.7571 0.7566 0.7569 0.7567 0.7576 0.7569 0.7566 0.7565 0.7565 0.7571 0.7571 0.7574 0.7571 0.7576 0.7571 0.7572 0.7571 0.7571 0.7574 0.7573 0.7572 0.7572 0.7572 0.7574 0.7572 0.7572 0.7573 0.7572 0.7572 0.7571 0.7571 0.7574 0.7572 0.7572 0.7572 0.7572 0.7572 0.7572 open 1 1 1 -934.482725337919 -934.482725965504 -0.000000627586 -934.482726005613 -0.000000040109 -934.482726007076 -0.000000001462 -934.482726008013 -0.000000000937 -934.482726008096 -0.000000000083 -934.482726008147 -0.000000000051 -934.482726008162 -0.000000000015 -934.482726008165 -0.000000000004 -934.482726008150 0.000000000015 -934.482726008 10 0.7572 9.256481987247e+02 -5.154660371182e+03 1.807782671990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145452416 LenY= 3145318750 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. 0.7572 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 N C C N H H H H H C H C C O O O O C C H H H H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 14 1 14 1 1 1 0.08341 0.00230 -0.00045 0.00199 0.00897 -0.00015 -0.00002 0.00016 -0.00014 0.05114 0.09985 -0.00031 -0.01036 -0.00098 0.01305 -0.00132 0.01625 0.01047 -0.00047 -0.00114 -0.00000 0.00023 0.00018 0.00060 -0.00002 0.00059 0.02253 -0.00548 0.00126 0.04799 0.00047 0.05294 -0.00229 -0.00053 -0.00022 93.76887 0.74235 -0.50686 2.23183 2.89815 -0.68113 -0.10620 0.71773 -0.60473 228.60467 112.25052 -1.36575 -11.64228 -1.09861 -7.91154 0.80241 -9.85202 -6.34839 -0.53097 -1.28398 -0.02059 1.01050 0.81040 2.68085 -0.09825 2.65503 32.31016 -6.15740 1.41161 15.50418 2.07970 17.10381 -10.25059 -2.37126 -0.97148 33.45906 0.26489 -0.18086 0.79637 1.03413 -0.24304 -0.03790 0.25610 -0.21578 81.57183 40.05378 -0.48733 -4.15425 -0.39201 -2.82303 0.28632 -3.51544 -2.26526 -0.18946 -0.45815 -0.00735 0.36057 0.28917 0.95659 -0.03506 0.94738 11.52907 -2.19711 0.50370 5.53228 0.74209 6.10306 -3.65767 -0.84612 -0.34665 31.27793 0.24762 -0.16907 0.74446 0.96672 -0.22720 -0.03543 0.23941 -0.20172 76.25431 37.44274 -0.45557 -3.88345 -0.36646 -2.63900 0.26766 -3.28628 -2.11759 -0.17711 -0.42829 -0.00687 0.33707 0.27032 0.89423 -0.03277 0.88562 10.77751 -2.05389 0.47086 5.17164 0.69371 5.70522 -3.41923 -0.79097 -0.32405 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 -0.055782 0.004498 0.000294 -0.001747 -0.030729 0.001936 -0.000033 0.001329 0.000778 0.028470 0.023276 -0.006297 0.004148 -0.018837 -0.014422 -0.000034 -0.057438 -0.035672 0.000095 -0.000996 -0.000223 0.000593 0.000237 -0.001250 -0.000129 -0.000911 0.048563 0.005644 0.041817 0.317614 -0.009201 0.325003 -0.006891 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5.6867 -4.2978 6.3398 -8.3781 -3.3929 82.6834 14.5886 -2.8313 -19.7961 20.0044 -55.8509 -0.4609 -15.2445 10.0956 14.4027 -3080.4378 -1638.5959 -1572.3698 97.4063 -113.0938 46.6615 -38.0738 -68.5263 3.2370 -708.9167 -764.8048 -523.9573 -47.6006 -6.4817 -27.0980 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -934.482726 0.757212 0. 0.750039 3.579E-9 4.952E-6 -1.0152086,1.6825963,-0.6673877,1.5972182,-6.8411928,-5.5180108 C01 [X(C10H16B1N4O4)] 2.6033666 0.5303643 -0.6503097 0.000004471 0.000005321 -0.000002689 0.000007578 0.000002659 0.000006663 -0.000001506 0.000000182 -0.000001639 -0.000000001 -0.000000346 0.000001092 -0.000001859 -0.000002444 -0.000000015 -0.000010131 -0.000006688 0.000000704 0.000000632 -0.000001366 0.000002468 0.000000573 -0.000001248 0.000001037 0.000000465 -0.000000522 -0.000000293 0.000009544 -0.000002817 -0.000024572 -0.000004566 -0.000005413 0.000012270 0.000001760 0.000000973 0.000001399 -0.000002535 0.000000057 0.000005390 -0.000008660 0.000011814 -0.000005891 0.000000744 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AuxInfo=1/0/N:3,4,28,29,1,27,2,5,32,30;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;;s28;s27s29;s30;s27s28;s32;s29;s28;/rC:2.0918,.3417,-.2215;2.2377,-.9439,-.5741;3.3445,-1.1001,-1.3764;3.902,.131,-1.5335;3.1085,1.001,-.8113;1.5152,-1.6584,-.2821;3.6432,-2.064,-1.7762;4.7767,.4533,-2.0891;3.2608,1.9919,-.6685;-.1732,.3562,-.2031;-1.0502,-.7119,-.8227;-.4006,-.8289,-1.6933;-2.3091,-.0182,-1.0946;-.898,-1.7605,.151;-3.2979,.0535,-.4064;-2.2095,.6549,-2.2735;.1767,-2.3588,.3317;-1.9431,-2.0172,.9333;-3.3314,1.4329,-2.6266;-1.7637,-2.9737,1.9546;-3.0877,1.9161,-3.581;-4.2314,.8097,-2.7432;-3.5469,2.1961,-1.863;-.9897,-2.6549,2.6699;-2.7294,-3.0555,2.4663;-1.4693,-3.9505,1.5435;.8923,.977,.6039;.191,1.6513,2.7181;.256,2.7682,1.9519;.7827,2.4593,.6986;.5827,3.0816,-.0719;.6404,.5577,2.0022;.602,-.3775,2.3778;-.028,3.7814,2.2292;-.1383,1.5745,3.7526; Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 99 C1[X(C10H16BN4O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 250.94240000000002 AuxInfo=1/0/N:3,4,28,29,1,27,2,5,32,30;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;;s28;s27s29;s30;s27s28;s32;s29;s28;/rC:2.0918,.3417,-.2215;2.2377,-.9439,-.5741;3.3445,-1.1001,-1.3764;3.902,.131,-1.5335;3.1085,1.001,-.8113;1.5152,-1.6584,-.2821;3.6432,-2.064,-1.7762;4.7767,.4533,-2.089;3.2608,1.9919,-.6685;-.1732,.3562,-.2031;-1.0502,-.7119,-.8227;-.4006,-.8289,-1.6933;-2.3091,-.0182,-1.0946;-.898,-1.7605,.151;-3.2979,.0535,-.4064;-2.2095,.6549,-2.2735;.1767,-2.3588,.3317;-1.9431,-2.0172,.9333;-3.3314,1.4329,-2.6266;-1.7637,-2.9737,1.9546;-3.0877,1.9161,-3.581;-4.2314,.8097,-2.7432;-3.5469,2.1961,-1.863;-.9897,-2.6549,2.6699;-2.7294,-3.0555,2.4663;-1.4693,-3.9505,1.5435;.8923,.977,.6039;.191,1.6513,2.7181;.256,2.7682,1.9519;.7827,2.4593,.6986;.5827,3.0816,-.0719;.6404,.5577,2.0022;.602,-.3775,2.3778;-.028,3.7814,2.2292;-.1383,1.5745,3.7526; 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 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 0 0 2 1 2 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "86_2COOME_TS.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 3 3 4 4 5 6 10 10 11 11 11 13 13 14 14 16 18 19 19 19 20 20 20 27 27 28 28 28 29 29 30 32 2 5 27 3 6 4 7 5 8 9 17 11 27 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 30 32 29 32 35 30 34 31 33 1.341 1.3477 1.5886 1.3759 1.0573 1.3605 1.0854 1.3812 1.0852 1.0127 1.6306 1.5145 1.4737 1.0926 1.4628 1.4391 1.2068 1.3612 1.2432 1.3304 1.4102 1.4107 1.0972 1.1008 1.101 1.1011 1.096 1.0999 1.4893 1.4814 1.3561 1.3821 1.0884 1.3942 1.0882 1.0104 1.0086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 2 11 10 10 10 12 12 13 11 11 15 11 11 17 13 6 14 16 16 16 21 21 22 18 18 18 24 24 25 1 1 1 10 10 30 29 29 32 28 28 30 27 27 29 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 10 11 11 11 11 11 11 13 13 13 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 5 27 27 3 6 6 4 7 7 5 8 8 4 9 9 17 27 12 13 14 13 14 14 15 16 16 17 18 18 19 14 20 21 22 23 22 23 23 24 25 26 25 26 26 10 30 32 30 32 32 32 35 35 30 34 34 29 31 31 28 33 33 105.7695 127.0242 126.9707 110.4675 120.0597 129.3497 107.1107 122.4739 130.4132 105.9114 131.1536 122.9348 110.7397 122.027 127.1345 162.7821 160.0061 93.2787 103.884 100.1271 114.4784 113.4699 124.2172 128.8547 109.4168 121.6297 122.7156 117.0841 120.0515 115.5576 116.6272 117.1668 106.4975 111.3876 111.3713 109.8072 109.9717 107.8116 111.3083 106.0594 111.4484 109.7354 108.1597 110.1255 95.3352 119.1185 120.3684 113.6323 105.9476 102.0727 110.0879 127.5632 122.3386 110.0917 127.6182 122.2804 107.7891 125.3869 118.3093 108.6783 128.3474 121.8986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 D82 D83 5 5 27 27 2 2 27 27 2 2 2 5 5 5 1 1 6 6 1 3 2 2 7 7 3 3 8 8 2 27 27 27 11 11 11 10 10 12 12 14 14 10 10 12 12 13 13 11 15 11 18 11 17 13 13 13 14 14 14 1 1 10 10 32 32 1 1 10 10 30 30 32 32 35 35 29 29 35 35 28 28 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 14 16 16 16 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 2 2 2 2 5 5 5 5 27 27 27 27 27 27 3 3 3 3 6 6 4 4 4 4 5 5 5 5 17 11 11 11 27 27 27 13 13 13 13 13 13 14 14 14 14 14 14 16 16 17 17 18 18 19 19 19 20 20 20 30 30 30 30 30 30 32 32 32 32 32 32 29 29 29 29 32 32 32 32 30 30 30 30 3 6 3 6 4 9 4 9 10 30 32 10 30 32 4 7 4 7 17 17 5 8 5 8 1 9 1 9 14 12 13 14 1 30 32 15 16 15 16 15 16 17 18 17 18 17 18 19 19 6 6 20 20 21 22 23 24 25 26 29 31 29 31 29 31 28 33 28 33 28 33 30 34 30 34 27 33 27 33 27 31 27 31 0.346 -175.9871 175.0495 -1.2836 -0.2541 -176.8825 -174.9613 8.4102 -48.6496 -169.505 63.3474 124.9664 4.111 -123.0366 -0.3115 -179.8319 175.5837 -3.9367 5.5236 -170.0325 0.1435 -179.6828 179.6121 -0.2142 0.0676 176.4819 179.9118 -3.6739 39.9901 -89.6396 154.1493 24.9091 64.8513 -170.0956 -58.8435 -93.6971 82.6812 166.0923 -17.5293 19.0787 -164.5429 -67.5936 107.968 30.5057 -153.9327 177.8088 -6.6296 -176.6459 0.0421 15.9735 -159.4608 -175.3291 0.3568 179.1534 -61.1415 59.258 61.7716 -178.9236 -59.07 -146.3226 66.6625 102.583 -44.4319 -11.0127 -158.0276 144.9488 -46.9058 -108.8195 59.326 10.3542 178.4997 -1.2969 179.8302 177.5445 -1.3284 -6.1369 -175.1977 174.95 5.8892 8.1199 157.8457 -172.936 -23.2103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01512 0.00078 0.00124 0.00206 0.00249 0.00271 0.00307 0.00350 0.00419 0.00589 0.00787 0.00852 0.00912 0.01028 0.01265 0.01275 0.01607 0.01661 0.01824 0.01957 0.01979 0.02110 0.02372 0.02850 0.03350 0.03587 0.03804 0.04016 0.04358 0.04592 0.04766 0.05345 0.05516 0.07319 0.07644 0.08192 0.08262 0.08268 0.08334 0.08493 0.08518 0.09205 0.09662 0.10465 0.10690 0.10711 0.10920 0.11223 0.12968 0.13274 0.13436 0.16238 0.17341 0.18875 0.18900 0.18920 0.19062 0.20393 0.21079 0.21392 0.23506 0.24863 0.25518 0.26370 0.27411 0.27939 0.28166 0.28895 0.34027 0.34134 0.34186 0.34355 0.34474 0.35154 0.35524 0.35960 0.36270 0.37512 0.37641 0.38209 0.38327 0.38500 0.38515 0.39784 0.40421 0.40942 0.42466 0.43972 0.45789 0.47139 0.48023 0.48329 0.48496 0.49325 0.51446 0.52901 0.58663 0.73568 0.90906 R12 R13 D14 D67 D44 1 -0.70474 0.45902 -0.14505 0.12478 0.11960 R11 D60 D11 D45 D39 Angle between quadratic step and forces= 77.13 degrees. 1 2 0.00037456 0.00000022 0.00000017 0.00000004 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 A62 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 D78 D79 D80 D81 D82 D83 2.53421 2.54680 3.00204 2.60007 1.99794 2.57106 2.05116 2.61018 2.05073 1.91373 3.08140 2.86203 2.78498 2.06465 2.76436 2.71951 2.28055 2.57237 2.34935 2.51415 2.66494 2.66584 2.07334 2.08025 2.08055 2.08084 2.07114 2.07854 2.81444 2.79951 2.56259 2.61185 2.05677 2.63459 2.05640 1.90945 1.90593 1.84603 2.21699 2.21606 1.92802 2.09544 2.25758 1.86944 2.13757 2.27614 1.84850 2.28906 2.14562 1.93277 2.12977 2.21892 2.84108 2.79263 1.62802 1.81312 1.74755 1.99803 1.98042 2.16800 2.24894 1.90968 2.12284 2.14179 2.04350 2.09529 2.01686 2.03553 2.04495 1.85873 1.94408 1.94380 1.91650 1.91937 1.88167 1.94270 1.85108 1.94514 1.91524 1.88774 1.92205 1.66391 2.07901 2.10083 1.98326 1.84913 1.78151 1.92140 2.22640 2.13521 1.92146 2.22736 2.13420 1.88128 2.18841 2.06489 1.89679 2.24009 2.12753 0.00604 -3.07155 3.05519 -0.02240 -0.00443 -3.08718 -3.05365 0.14679 -0.84910 -2.95842 1.10562 2.18107 0.07175 -2.14739 -0.00544 -3.13866 3.06451 -0.06871 0.09640 -2.96763 0.00250 -3.13606 3.13482 -0.00374 0.00118 3.08019 3.14005 -0.06412 0.69796 -1.56451 2.69041 0.43475 1.13187 -2.96873 -1.02701 -1.63532 1.44306 2.89886 -0.30594 0.33299 -2.87182 -1.17973 1.88440 0.53243 -2.68663 3.10335 -0.11571 -3.08305 0.00073 0.27879 -2.78312 -3.06007 0.00623 3.12682 -1.06712 1.03425 1.07812 -3.12281 -1.03097 -2.55381 1.16348 1.79041 -0.77548 -0.19221 -2.75810 2.52983 -0.81866 -1.89926 1.03543 0.18072 3.11541 -0.02264 3.13863 3.09874 -0.02318 -0.10711 -3.05778 3.05345 0.10279 0.14172 2.75493 -3.01830 -0.40510 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -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 -0.00001 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 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00015 0.00030 -0.00021 -0.00000 -0.00002 -0.00005 -0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00014 0.00013 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00013 -0.00016 -0.00019 -0.00012 0.00007 0.00005 0.00004 0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00011 0.00014 -0.00015 -0.00002 0.00015 -0.00000 -0.00002 -0.00000 0.00002 0.00003 0.00002 -0.00005 -0.00002 -0.00002 -0.00003 0.00001 0.00010 -0.00001 -0.00002 0.00011 0.00003 0.00017 0.00001 -0.00000 -0.00002 -0.00004 -0.00024 -0.00020 -0.00018 -0.00018 -0.00014 -0.00012 0.00002 -0.00002 -0.00013 -0.00017 -0.00050 -0.00033 -0.00002 -0.00003 0.00004 0.00002 0.00000 0.00002 0.00001 0.00003 0.00015 -0.00185 -0.00182 -0.00184 0.00182 0.00191 0.00198 -0.00046 -0.00043 -0.00019 -0.00017 -0.00044 -0.00042 0.00004 0.00007 -0.00013 -0.00010 0.00012 0.00015 -0.00005 -0.00003 0.00040 0.00037 -0.00004 -0.00001 0.00035 0.00036 0.00036 0.00003 0.00002 0.00003 0.00006 0.00021 0.00013 0.00028 -0.00004 0.00011 0.00009 0.00062 -0.00002 0.00052 0.00002 0.00056 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 -0.00050 0.00002 -0.00049 0.00006 -0.00008 0.00006 -0.00008 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00015 0.00030 -0.00021 -0.00000 -0.00002 -0.00005 -0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00014 0.00013 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00013 -0.00016 -0.00019 -0.00012 0.00007 0.00005 0.00004 0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00011 0.00014 -0.00015 -0.00002 0.00015 -0.00000 -0.00002 -0.00000 0.00002 0.00003 0.00002 -0.00005 -0.00002 -0.00002 -0.00003 0.00001 0.00010 -0.00001 -0.00002 0.00011 0.00003 0.00017 0.00001 -0.00000 -0.00002 -0.00004 -0.00024 -0.00020 -0.00018 -0.00018 -0.00014 -0.00012 0.00002 -0.00002 -0.00013 -0.00017 -0.00050 -0.00033 -0.00002 -0.00003 0.00004 0.00002 0.00000 0.00002 0.00001 0.00003 0.00015 -0.00185 -0.00182 -0.00184 0.00182 0.00191 0.00198 -0.00046 -0.00043 -0.00019 -0.00017 -0.00044 -0.00042 0.00004 0.00007 -0.00013 -0.00010 0.00012 0.00015 -0.00005 -0.00003 0.00040 0.00037 -0.00004 -0.00001 0.00035 0.00036 0.00036 0.00003 0.00002 0.00003 0.00006 0.00021 0.00013 0.00028 -0.00004 0.00011 0.00009 0.00062 -0.00002 0.00052 0.00002 0.00056 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 -0.00050 0.00002 -0.00049 0.00006 -0.00008 0.00006 -0.00008 2.53421 2.54679 3.00205 2.60008 1.99800 2.57106 2.05116 2.61019 2.05073 1.91372 3.08125 2.86234 2.78477 2.06465 2.76434 2.71946 2.28055 2.57239 2.34938 2.51415 2.66493 2.66582 2.07334 2.08025 2.08055 2.08084 2.07114 2.07854 2.81445 2.79954 2.56259 2.61185 2.05677 2.63460 2.05640 1.90945 1.90592 1.84604 2.21685 2.21619 1.92801 2.09546 2.25756 1.86944 2.13757 2.27614 1.84850 2.28907 2.14561 1.93277 2.12980 2.21890 2.84122 2.79248 1.62783 1.81300 1.74762 1.99807 1.98046 2.16804 2.24896 1.90967 2.12283 2.14181 2.04350 2.09528 2.01686 2.03549 2.04496 1.85873 1.94409 1.94379 1.91651 1.91936 1.88166 1.94271 1.85109 1.94515 1.91523 1.88774 1.92205 1.66380 2.07915 2.10067 1.98323 1.84929 1.78150 1.92138 2.22640 2.13523 1.92149 2.22738 2.13415 1.88125 2.18839 2.06485 1.89681 2.24019 2.12752 0.00602 -3.07144 3.05522 -0.02223 -0.00442 -3.08719 -3.05368 0.14675 -0.84934 -2.95862 1.10544 2.18089 0.07161 -2.14752 -0.00541 -3.13868 3.06439 -0.06888 0.09591 -2.96796 0.00249 -3.13609 3.13486 -0.00372 0.00118 3.08021 3.14007 -0.06409 0.69811 -1.56636 2.68859 0.43290 1.13369 -2.96682 -1.02503 -1.63578 1.44262 2.89866 -0.30612 0.33254 -2.87224 -1.17969 1.88446 0.53229 -2.68674 3.10347 -0.11556 -3.08310 0.00071 0.27919 -2.78275 -3.06011 0.00621 3.12717 -1.06676 1.03461 1.07815 -3.12278 -1.03094 -2.55375 1.16369 1.79054 -0.77520 -0.19225 -2.75799 2.52992 -0.81804 -1.89927 1.03596 0.18073 3.11596 -0.02268 3.13858 3.09868 -0.02324 -0.10709 -3.05827 3.05348 0.10230 0.14178 2.75485 -3.01825 -0.40517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001404 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.780130e-08 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 3 3 4 4 5 6 10 10 11 11 11 13 13 14 14 16 18 19 19 19 20 20 20 27 27 28 28 28 29 29 30 32 2 5 27 3 6 4 7 5 8 9 17 11 27 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 30 32 29 32 35 30 34 31 33 1.341 1.3477 1.5886 1.3759 1.0573 1.3605 1.0854 1.3812 1.0852 1.0127 1.6306 1.5145 1.4737 1.0926 1.4628 1.4391 1.2068 1.3612 1.2432 1.3304 1.4102 1.4107 1.0972 1.1008 1.101 1.1011 1.096 1.0999 1.4893 1.4814 1.3561 1.3821 1.0884 1.3942 1.0882 1.0104 1.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 2 11 10 10 10 12 12 13 11 11 15 11 11 17 13 6 14 16 16 16 21 21 22 18 18 18 24 24 25 1 1 1 10 10 30 29 29 32 28 28 30 27 27 29 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 10 11 11 11 11 11 11 13 13 13 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 5 27 27 3 6 6 4 7 7 5 8 8 4 9 9 17 27 12 13 14 13 14 14 15 16 16 17 18 18 19 14 20 21 22 23 22 23 23 24 25 26 25 26 26 10 30 32 30 32 32 32 35 35 30 34 34 29 31 31 28 33 33 105.7695 127.0242 126.9707 110.4675 120.0597 129.3497 107.1107 122.4739 130.4132 105.9114 131.1536 122.9348 110.7397 122.027 127.1345 162.7821 160.0061 93.2787 103.884 100.1271 114.4784 113.4699 124.2172 128.8547 109.4168 121.6297 122.7156 117.0841 120.0515 115.5576 116.6272 117.1668 106.4975 111.3876 111.3713 109.8072 109.9717 107.8116 111.3083 106.0594 111.4484 109.7354 108.1597 110.1255 95.3352 119.1185 120.3684 113.6323 105.9476 102.0727 110.0879 127.5632 122.3386 110.0917 127.6182 122.2804 107.7891 125.3869 118.3093 108.6783 128.3474 121.8986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 5 5 27 27 2 2 27 27 2 2 2 5 5 5 1 1 6 6 1 3 2 2 7 7 3 3 8 8 2 27 27 27 11 11 11 10 10 12 12 14 14 10 10 12 12 13 13 11 15 11 18 11 17 13 13 13 14 14 14 1 1 10 10 32 32 1 1 10 10 30 30 32 32 35 35 29 29 35 35 28 28 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 14 16 16 16 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 2 2 2 2 5 5 5 5 27 27 27 27 27 27 3 3 3 3 6 6 4 4 4 4 5 5 5 5 17 11 11 11 27 27 27 13 13 13 13 13 13 14 14 14 14 14 14 16 16 17 17 18 18 19 19 19 20 20 20 30 30 30 30 30 30 32 32 32 32 32 32 29 29 29 29 32 32 32 32 30 30 30 3 6 3 6 4 9 4 9 10 30 32 10 30 32 4 7 4 7 17 17 5 8 5 8 1 9 1 9 14 12 13 14 1 30 32 15 16 15 16 15 16 17 18 17 18 17 18 19 19 6 6 20 20 21 22 23 24 25 26 29 31 29 31 29 31 28 33 28 33 28 33 30 34 30 34 27 33 27 33 27 31 27 0.346 -175.9871 175.0495 -1.2836 -0.2541 -176.8825 -174.9613 8.4102 -48.6496 -169.505 63.3474 124.9664 4.111 -123.0366 -0.3115 -179.8319 175.5837 -3.9367 5.5236 -170.0325 0.1435 -179.6828 179.6121 -0.2142 0.0676 176.4819 179.9118 -3.6739 39.9901 -89.6396 154.1493 24.9091 64.8513 -170.0956 -58.8435 -93.6971 82.6812 166.0923 -17.5293 19.0787 -164.5429 -67.5936 107.968 30.5057 -153.9327 177.8088 -6.6296 -176.6459 0.0421 15.9735 -159.4608 -175.3291 0.3568 179.1534 -61.1415 59.258 61.7716 -178.9236 -59.07 -146.3226 66.6625 102.583 -44.4319 -11.0127 -158.0276 144.9488 -46.9058 -108.8195 59.326 10.3542 178.4997 -1.2969 179.8302 177.5445 -1.3284 -6.1369 -175.1977 174.95 5.8892 8.1199 157.8457 -172.936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 365 A 346 A 346 587 365 71 70 1486.7714955638 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 -0.0247211046 0.000000 1.341044 0.000000 2.232018 1.375900 0.000000 2.245571 2.201304 1.360548 0.000000 1.347711 2.144079 2.188455 1.381248 0.000000 2.082450 1.057263 2.203543 3.234939 3.145003 0.000000 3.257496 2.162165 1.085428 2.223515 3.257405 2.631545 0.000000 3.272491 3.270137 2.229801 1.085200 2.171496 4.285071 2.778391 0.000000 2.071104 3.110383 3.173097 2.149948 1.012700 4.064615 4.221797 2.585265 0.000000 2.265170 2.764142 3.983967 4.292793 3.399356 2.629794 4.785087 5.297953 3.832011 0.000000 3.368093 3.305480 4.446509 5.073512 4.497710 2.787433 4.976545 6.075774 5.091060 1.514523 0.000000 3.122336 2.868221 3.768343 4.411317 4.054682 2.519971 4.229102 5.348433 4.734213 1.917487 1.092566 0.000000 4.501144 4.669206 5.763158 6.228428 5.519979 4.239818 6.330914 7.170850 5.936819 2.344550 1.462835 2.158252 0.000000 3.673826 3.320437 4.557223 5.427298 4.960263 2.453896 4.942545 6.490108 5.661051 2.265230 1.439103 2.125352 2.564862 0.000000 5.400637 5.627293 6.811341 7.288050 6.488812 5.110073 7.385121 8.257827 6.844162 3.145920 2.410664 3.290768 1.206817 3.059644 0.000000 4.775989 5.022092 5.893382 6.178369 5.526191 4.815656 6.472563 6.991555 5.855490 2.919219 2.305822 2.410414 1.361241 3.665088 2.243303 0.000000 3.356511 2.658971 3.812751 4.853448 4.603262 1.630607 4.067759 5.909996 5.425884 2.789228 2.355964 2.602896 3.700301 1.243224 4.293912 4.643693 0.000000 4.814397 4.572028 5.842509 6.698150 6.137763 3.683195 6.208886 7.771367 6.761569 3.171277 2.363159 3.269634 2.870894 1.330433 2.813961 4.182668 2.229856 0.000000 6.032201 6.393533 7.248993 7.430526 6.704870 6.208312 7.848418 8.184829 6.899557 4.123938 3.613596 3.817872 2.344797 4.882121 2.614004 1.410227 5.952832 5.148161 0.000000 5.531013 5.150331 6.379670 7.342102 6.869290 4.181415 6.631817 8.418600 7.535456 4.274767 3.652132 4.445852 4.281290 2.339657 4.134273 5.589471 2.603283 1.410700 6.546986 0.000000 6.371212 6.751306 7.438460 7.498943 6.848457 6.696728 8.025163 8.137228 6.985044 4.726214 4.320356 4.279947 3.245005 5.678053 3.686637 2.017738 6.651348 6.095859 1.097164 7.503682 0.000000 6.823585 7.044807 7.931616 8.250844 7.592318 6.721037 8.438212 9.038900 7.863471 4.808971 4.015388 4.296734 2.664311 5.108274 2.627458 2.081536 6.239110 5.171481 1.100820 6.517095 1.798361 0.000000 6.158610 6.706882 7.654641 7.736871 6.843169 6.556033 8.357869 8.507138 6.914643 4.185912 3.971383 4.367858 2.650627 5.169919 2.602731 2.081461 6.279290 5.305027 1.100979 6.669354 1.800303 1.779162 0.000000 5.180246 4.885404 6.129865 7.025545 6.502273 3.997723 6.448268 8.096901 7.127669 4.241179 3.997139 4.766463 4.781640 2.674489 4.703982 6.072886 2.629658 2.081228 7.088508 1.101132 8.023034 7.198176 7.114670 0.000000 6.481500 6.194839 7.448737 8.374301 7.828172 5.246247 7.719638 9.455483 8.437189 5.029933 4.373800 5.261591 4.699128 3.223642 4.271086 6.041847 3.672580 2.011643 6.815166 1.095999 7.836805 6.658461 6.854991 1.796872 0.000000 5.849757 5.221690 6.310617 7.414707 7.142758 4.182580 6.380990 8.461795 7.910670 4.824785 4.032811 4.622155 4.809162 2.657355 4.814454 6.027281 2.590642 2.081984 7.059694 1.099917 7.955962 6.976074 7.328183 1.782488 1.800169 0.000000 1.588611 2.624448 3.774827 3.787140 2.629680 2.849300 4.741297 4.755542 2.873780 1.473747 2.942907 3.195284 3.758201 3.302141 4.408107 4.243064 3.422511 4.136810 5.337005 4.948414 5.851053 6.122299 5.222784 4.582673 5.731222 5.544402 0.000000 3.737514 4.665046 5.854871 5.844528 4.625124 4.659285 6.776374 6.750756 4.583477 3.216147 4.434240 5.095289 4.855351 4.406380 4.948586 5.627706 4.666431 4.604125 6.404819 5.078825 7.106259 7.077540 5.937589 4.465366 5.544950 5.959551 2.327322 0.000000 3.739216 4.907939 5.964928 5.691742 4.346909 5.115836 6.980114 6.490392 4.061712 3.262883 4.638523 5.163144 4.860587 5.008453 5.055900 5.329030 5.377516 5.364173 5.967916 6.086814 6.520708 6.783534 5.416872 5.610499 6.564593 6.948751 2.330354 1.356066 0.000000 2.654141 3.913882 4.851558 4.486974 3.133068 4.295795 5.896351 5.267572 2.868462 2.479876 3.966114 4.234767 4.348865 4.575068 4.864177 4.587116 4.869867 5.246336 5.388543 6.130178 5.795635 6.301387 5.037429 5.760403 6.772974 6.846233 1.489338 2.254223 1.394163 0.000000 3.131658 4.381366 5.178459 4.675499 3.355001 4.835507 6.224875 5.344844 2.952210 2.831371 4.197721 4.346020 4.360905 5.068406 4.933620 4.304854 5.470480 5.778265 4.956330 6.802903 5.209953 5.955866 4.587491 6.549639 7.421438 7.501443 2.232053 3.159691 2.073835 1.010439 0.000000 2.664196 3.382869 4.634178 4.829202 3.768842 3.300730 5.492389 5.818808 4.006955 2.359308 3.528521 4.082116 4.315294 3.341847 4.643999 5.139373 3.392878 3.801007 6.161823 4.272381 6.849557 6.805667 5.929389 3.663872 4.962563 4.998550 1.481439 1.382134 2.244256 2.309919 3.267362 0.000000 3.081056 3.422021 4.705053 5.142639 4.284099 3.090287 5.417424 6.170197 4.686467 2.792978 3.617326 4.217032 4.545476 3.020146 4.811203 5.532191 2.879707 3.354551 6.617724 3.537812 7.374419 7.141158 6.466941 2.793790 4.275308 4.213381 2.250757 2.097792 3.193266 3.301517 4.238806 1.008576 0.000000 4.725629 5.943173 6.942919 6.552009 5.178257 6.187138 7.980631 7.267063 4.734492 4.203547 5.527117 6.064670 5.539709 5.982400 5.615723 5.899838 6.429998 6.242703 6.325154 6.979966 6.826417 7.157091 5.625070 6.522677 7.355119 7.894965 3.369523 2.196494 1.088200 2.179072 2.481539 3.300109 4.209040 0.000000 4.720885 5.541563 6.752093 6.808150 5.630355 5.428210 7.622756 7.716231 5.592330 4.139299 5.195478 5.958509 5.544791 4.967024 5.440103 6.438138 5.222345 4.909871 7.135215 5.153791 7.911887 7.715820 6.598463 4.448068 5.459491 6.097359 3.366595 1.088397 2.196155 3.310351 4.173549 2.168935 2.499755 2.683901 0.000000 C10H16BN4O4(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 0 250.94240000000002 AuxInfo=1/0/N:3,4,28,29,1,27,2,5,32,30;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;;s28;s27s29;s30;s27s28;s32;s29;s28;/rC:2.157,.131,-.2396;2.086,-.907,-1.0858;3.1234,-.8636,-1.9886;3.8606,.2425,-1.6983;3.2414,.8371,-.6163;1.2721,-1.5796,-1.0318;3.2519,-1.611,-2.7651;4.7533,.648,-2.1634;3.5524,1.6558,-.1078;-.0754,.4266,.0051;-1.1319,-.1751,-.898;-.5422,-.0098,-1.8028;-2.2759,.7241,-.7474;-1.1091,-1.5392,-.4401;-3.2144,.6356,.0061;-2.1168,1.7999,-1.5662;-.1354,-2.2915,-.618;-2.151,-1.9558,.2745;-3.1155,2.7908,-1.4698;-2.0852,-3.2594,.8097;-2.8354,3.5849,-2.1732;-4.1058,2.3898,-1.7351;-3.1795,3.198,-.4489;-1.2441,-3.3612,1.513;-3.0317,-3.418,1.3391;-1.9633,-4.0134,.0182;1.1041,.5234,.8833;.598,.3628,3.1493;.8082,1.6765,2.8867;1.2319,1.8396,1.5685;1.1029,2.7416,1.1318;.8429,-.3925,2.018;.6727,-1.3863,1.9936;.6972,2.5165,3.5696;.3003,-.0853,4.0954; 0.4017531 0.2696013 0.2576337 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= 365 365 365 365 365 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -934.482726008172 -934.482726008 1 0.7572 9.256481979818e+02 -5.154660370912e+03 1.807782672463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145452416 LenY= 3145318750 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. 0.7572 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. 10578 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 3.88D-14 1.00D-09 XBig12= 1.83D+02 7.58D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.57D+01 1.24D+00. 105 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 7.79D-01 1.13D-01. 105 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.56D-02 1.81D-02. 105 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 2.62D-04 2.38D-03. 105 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 3.07D-06 2.01D-04. 105 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 2.83D-08 1.70D-05. 77 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.29D-10 1.31D-06. 12 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 1.86D-12 9.38D-08. 3 vectors produced by pass 9 Test12= 3.88D-14 1.00D-09 XBig12= 1.69D-14 1.04D-08. 1 vectors produced by pass 10 Test12= 3.88D-14 1.00D-09 XBig12= 1.76D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 9.01D-15 Solved reduced A of dimension 828 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.140 15.736 171.910 -1.910 16.494 186.454 191.095 16.656 189.574 -9.210 12.802 183.461 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 N C C N H H H H H C H C C O O O O C C H H H H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 14 1 14 1 1 1 0.08341 0.00230 -0.00045 0.00199 0.00897 -0.00015 -0.00002 0.00016 -0.00014 0.05114 0.09985 -0.00031 -0.01036 -0.00098 0.01305 -0.00132 0.01625 0.01047 -0.00047 -0.00114 -0.00000 0.00023 0.00018 0.00060 -0.00002 0.00059 0.02253 -0.00548 0.00126 0.04798 0.00047 0.05294 -0.00229 -0.00053 -0.00022 93.76883 0.74235 -0.50684 2.23182 2.89815 -0.68113 -0.10621 0.71773 -0.60473 228.60464 112.25070 -1.36579 -11.64232 -1.09868 -7.91154 0.80242 -9.85203 -6.34838 -0.53097 -1.28398 -0.02059 1.01050 0.81040 2.68085 -0.09825 2.65503 32.31019 -6.15737 1.41163 15.50416 2.07969 17.10378 -10.25057 -2.37127 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -934.482726 0.757212 0. 0.750039 1.372E-9 4.955E-6 0.2759522 0.2952609 -934.1874651 -934.1865209 -934.2571718 -1.0152047,1.682595,-0.6673902,1.597221,-6.8411935,-5.5180125 C01 [X(C10H16B1N4O4)] 2.6033666 0.5303646 -0.6503101 0.8553708 -0.023251 -0.3045804 -0.2432106 0.3294649 0.1334398 -0.6788869 0.0393899 0.4269678 -0.5160281 -0.2636644 0.139609 0.3230831 -0.4831495 -0.1269091 0.2460756 0.1317654 -0.2402653 0.0487376 0.121762 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0.0445292 0.0151635 0.0652307 -0.0041137 0.0554152 -0.0297514 -0.0494158 197.3270979|14.666723|190.976837|-9.5844829|15.628045|171.1992974 0.000004497 0.000005353 -0.000002702 0.000007573 0.000002662 0.000006669 -0.000001489 0.000000186 -0.000001651 -0.000000006 -0.000000326 0.000001100 -0.000001869 -0.000002462 -0.000000006 -0.000010144 -0.000006701 0.000000708 0.000000635 -0.000001379 0.000002464 0.000000569 -0.000001252 0.000001040 0.000000461 -0.000000538 -0.000000294 0.000009547 -0.000002815 -0.000024571 -0.000004557 -0.000005419 0.000012259 0.000001760 0.000000973 0.000001399 -0.000002554 0.000000054 0.000005404 -0.000008705 0.000011830 -0.000005890 0.000000750 -0.000000674 -0.000003076 0.000001001 0.000002667 -0.000001264 0.000007190 -0.000008332 0.000002373 0.000001278 -0.000000751 0.000001287 0.000001644 -0.000001755 -0.000001040 -0.000001594 0.000002076 -0.000002032 0.000000811 -0.000001067 -0.000001454 0.000000330 -0.000000502 -0.000000404 0.000000826 0.000000080 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AuxInfo=1/0/N:3,4,28,29,1,27,2,5,32,30;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;;s28;s27s29;s30;s27s28;s32;s29;s28;/rC:2.0918,.3417,-.2215;2.2377,-.9439,-.5741;3.3445,-1.1001,-1.3764;3.902,.131,-1.5335;3.1085,1.001,-.8113;1.5152,-1.6584,-.2821;3.6432,-2.064,-1.7762;4.7767,.4533,-2.0891;3.2608,1.9919,-.6685;-.1732,.3562,-.2031;-1.0502,-.7119,-.8227;-.4006,-.8289,-1.6933;-2.3091,-.0182,-1.0946;-.898,-1.7605,.151;-3.2979,.0535,-.4064;-2.2095,.6549,-2.2735;.1767,-2.3588,.3317;-1.9431,-2.0172,.9333;-3.3314,1.4329,-2.6266;-1.7637,-2.9737,1.9546;-3.0877,1.9161,-3.581;-4.2314,.8097,-2.7432;-3.5469,2.1961,-1.863;-.9897,-2.6549,2.6699;-2.7294,-3.0555,2.4663;-1.4693,-3.9505,1.5435;.8923,.977,.6039;.191,1.6513,2.7181;.256,2.7682,1.9519;.7827,2.4593,.6986;.5827,3.0816,-.0719;.6404,.5577,2.0022;.602,-.3775,2.3778;-.028,3.7814,2.2292;-.1383,1.5745,3.7526; Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H16BN4O4)] 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 0 250.94240000000002 AuxInfo=1/0/N:3,4,28,29,1,27,2,5,32,30;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;;s28;s27s29;s30;s27s28;s32;s29;s28;/rC:2.0918,.3417,-.2215;2.2377,-.9439,-.5741;3.3445,-1.1001,-1.3764;3.902,.131,-1.5335;3.1085,1.001,-.8113;1.5152,-1.6584,-.2821;3.6432,-2.064,-1.7762;4.7767,.4533,-2.089;3.2608,1.9919,-.6685;-.1732,.3562,-.2031;-1.0502,-.7119,-.8227;-.4006,-.8289,-1.6933;-2.3091,-.0182,-1.0946;-.898,-1.7605,.151;-3.2979,.0535,-.4064;-2.2095,.6549,-2.2735;.1767,-2.3588,.3317;-1.9431,-2.0172,.9333;-3.3314,1.4329,-2.6266;-1.7637,-2.9737,1.9546;-3.0877,1.9161,-3.581;-4.2314,.8097,-2.7432;-3.5469,2.1961,-1.863;-.9897,-2.6549,2.6699;-2.7294,-3.0555,2.4663;-1.4693,-3.9505,1.5435;.8923,.977,.6039;.191,1.6513,2.7181;.256,2.7682,1.9519;.7827,2.4593,.6986;.5827,3.0816,-.0719;.6404,.5577,2.0022;.602,-.3775,2.3778;-.028,3.7814,2.2292;-.1383,1.5745,3.7526; chk=86_2COOME_TS.chk Mem=24000MB 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 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11 12 12 14 1 14 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 0 0 2 1 2 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 4.5500000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "86_2COOME_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 924 A 813 A 813 1241 924 71 70 1486.7714955638 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 -0.0247211046 0.000000 1.341044 0.000000 2.232018 1.375900 0.000000 2.245571 2.201304 1.360548 0.000000 1.347711 2.144079 2.188455 1.381248 0.000000 2.082450 1.057263 2.203543 3.234939 3.145003 0.000000 3.257496 2.162165 1.085428 2.223515 3.257405 2.631545 0.000000 3.272491 3.270137 2.229801 1.085200 2.171496 4.285071 2.778391 0.000000 2.071104 3.110383 3.173097 2.149948 1.012700 4.064615 4.221797 2.585265 0.000000 2.265170 2.764142 3.983967 4.292793 3.399356 2.629794 4.785087 5.297953 3.832011 0.000000 3.368093 3.305480 4.446509 5.073512 4.497710 2.787433 4.976545 6.075774 5.091060 1.514523 0.000000 3.122336 2.868221 3.768343 4.411317 4.054682 2.519971 4.229102 5.348433 4.734213 1.917487 1.092566 0.000000 4.501144 4.669206 5.763158 6.228428 5.519979 4.239818 6.330914 7.170850 5.936819 2.344550 1.462835 2.158252 0.000000 3.673826 3.320437 4.557223 5.427298 4.960263 2.453896 4.942545 6.490108 5.661051 2.265230 1.439103 2.125352 2.564862 0.000000 5.400637 5.627293 6.811341 7.288050 6.488812 5.110073 7.385121 8.257827 6.844162 3.145920 2.410664 3.290768 1.206817 3.059644 0.000000 4.775989 5.022092 5.893382 6.178369 5.526191 4.815656 6.472563 6.991555 5.855490 2.919219 2.305822 2.410414 1.361241 3.665088 2.243303 0.000000 3.356511 2.658971 3.812751 4.853448 4.603262 1.630607 4.067759 5.909996 5.425884 2.789228 2.355964 2.602896 3.700301 1.243224 4.293912 4.643693 0.000000 4.814397 4.572028 5.842509 6.698150 6.137763 3.683195 6.208886 7.771367 6.761569 3.171277 2.363159 3.269634 2.870894 1.330433 2.813961 4.182668 2.229856 0.000000 6.032201 6.393533 7.248993 7.430526 6.704870 6.208312 7.848418 8.184829 6.899557 4.123938 3.613596 3.817872 2.344797 4.882121 2.614004 1.410227 5.952832 5.148161 0.000000 5.531013 5.150331 6.379670 7.342102 6.869290 4.181415 6.631817 8.418600 7.535456 4.274767 3.652132 4.445852 4.281290 2.339657 4.134273 5.589471 2.603283 1.410700 6.546986 0.000000 6.371212 6.751306 7.438460 7.498943 6.848457 6.696728 8.025163 8.137228 6.985044 4.726214 4.320356 4.279947 3.245005 5.678053 3.686637 2.017738 6.651348 6.095859 1.097164 7.503682 0.000000 6.823585 7.044807 7.931616 8.250844 7.592318 6.721037 8.438212 9.038900 7.863471 4.808971 4.015388 4.296734 2.664311 5.108274 2.627458 2.081536 6.239110 5.171481 1.100820 6.517095 1.798361 0.000000 6.158610 6.706882 7.654641 7.736871 6.843169 6.556033 8.357869 8.507138 6.914643 4.185912 3.971383 4.367858 2.650627 5.169919 2.602731 2.081461 6.279290 5.305027 1.100979 6.669354 1.800303 1.779162 0.000000 5.180246 4.885404 6.129865 7.025545 6.502273 3.997723 6.448268 8.096901 7.127669 4.241179 3.997139 4.766463 4.781640 2.674489 4.703982 6.072886 2.629658 2.081228 7.088508 1.101132 8.023034 7.198176 7.114670 0.000000 6.481500 6.194839 7.448737 8.374301 7.828172 5.246247 7.719638 9.455483 8.437189 5.029933 4.373800 5.261591 4.699128 3.223642 4.271086 6.041847 3.672580 2.011643 6.815166 1.095999 7.836805 6.658461 6.854991 1.796872 0.000000 5.849757 5.221690 6.310617 7.414707 7.142758 4.182580 6.380990 8.461795 7.910670 4.824785 4.032811 4.622155 4.809162 2.657355 4.814454 6.027281 2.590642 2.081984 7.059694 1.099917 7.955962 6.976074 7.328183 1.782488 1.800169 0.000000 1.588611 2.624448 3.774827 3.787140 2.629680 2.849300 4.741297 4.755542 2.873780 1.473747 2.942907 3.195284 3.758201 3.302141 4.408107 4.243064 3.422511 4.136810 5.337005 4.948414 5.851053 6.122299 5.222784 4.582673 5.731222 5.544402 0.000000 3.737514 4.665046 5.854871 5.844528 4.625124 4.659285 6.776374 6.750756 4.583477 3.216147 4.434240 5.095289 4.855351 4.406380 4.948586 5.627706 4.666431 4.604125 6.404819 5.078825 7.106259 7.077540 5.937589 4.465366 5.544950 5.959551 2.327322 0.000000 3.739216 4.907939 5.964928 5.691742 4.346909 5.115836 6.980114 6.490392 4.061712 3.262883 4.638523 5.163144 4.860587 5.008453 5.055900 5.329030 5.377516 5.364173 5.967916 6.086814 6.520708 6.783534 5.416872 5.610499 6.564593 6.948751 2.330354 1.356066 0.000000 2.654141 3.913882 4.851558 4.486974 3.133068 4.295795 5.896351 5.267572 2.868462 2.479876 3.966114 4.234767 4.348865 4.575068 4.864177 4.587116 4.869867 5.246336 5.388543 6.130178 5.795635 6.301387 5.037429 5.760403 6.772974 6.846233 1.489338 2.254223 1.394163 0.000000 3.131658 4.381366 5.178459 4.675499 3.355001 4.835507 6.224875 5.344844 2.952210 2.831371 4.197721 4.346020 4.360905 5.068406 4.933620 4.304854 5.470480 5.778265 4.956330 6.802903 5.209953 5.955866 4.587491 6.549639 7.421438 7.501443 2.232053 3.159691 2.073835 1.010439 0.000000 2.664196 3.382869 4.634178 4.829202 3.768842 3.300730 5.492389 5.818808 4.006955 2.359308 3.528521 4.082116 4.315294 3.341847 4.643999 5.139373 3.392878 3.801007 6.161823 4.272381 6.849557 6.805667 5.929389 3.663872 4.962563 4.998550 1.481439 1.382134 2.244256 2.309919 3.267362 0.000000 3.081056 3.422021 4.705053 5.142639 4.284099 3.090287 5.417424 6.170197 4.686467 2.792978 3.617326 4.217032 4.545476 3.020146 4.811203 5.532191 2.879707 3.354551 6.617724 3.537812 7.374419 7.141158 6.466941 2.793790 4.275308 4.213381 2.250757 2.097792 3.193266 3.301517 4.238806 1.008576 0.000000 4.725629 5.943173 6.942919 6.552009 5.178257 6.187138 7.980631 7.267063 4.734492 4.203547 5.527117 6.064670 5.539709 5.982400 5.615723 5.899838 6.429998 6.242703 6.325154 6.979966 6.826417 7.157091 5.625070 6.522677 7.355119 7.894965 3.369523 2.196494 1.088200 2.179072 2.481539 3.300109 4.209040 0.000000 4.720885 5.541563 6.752093 6.808150 5.630355 5.428210 7.622756 7.716231 5.592330 4.139299 5.195478 5.958509 5.544791 4.967024 5.440103 6.438138 5.222345 4.909871 7.135215 5.153791 7.911887 7.715820 6.598463 4.448068 5.459491 6.097359 3.366595 1.088397 2.196155 3.310351 4.173549 2.168935 2.499755 2.683901 0.000000 C10H16BN4O4(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 0 250.94240000000002 AuxInfo=1/0/N:3,4,28,29,1,27,2,5,32,30;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(7,8)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.4;3.3,4.3,5.3,6.1,7.1/rA:35nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4C3C3NHNHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;;s28;s27s29;s30;s27s28;s32;s29;s28;/rC:2.157,.131,-.2396;2.086,-.907,-1.0858;3.1234,-.8636,-1.9886;3.8606,.2425,-1.6983;3.2414,.8371,-.6163;1.2721,-1.5796,-1.0318;3.2519,-1.611,-2.7651;4.7533,.648,-2.1634;3.5524,1.6558,-.1078;-.0754,.4266,.0051;-1.1319,-.1751,-.898;-.5422,-.0098,-1.8028;-2.2759,.7241,-.7474;-1.1091,-1.5392,-.4401;-3.2144,.6356,.0061;-2.1168,1.7999,-1.5662;-.1354,-2.2915,-.618;-2.151,-1.9558,.2745;-3.1155,2.7908,-1.4698;-2.0852,-3.2594,.8097;-2.8354,3.5849,-2.1732;-4.1058,2.3898,-1.7351;-3.1795,3.198,-.4489;-1.2441,-3.3612,1.513;-3.0317,-3.418,1.3391;-1.9633,-4.0134,.0182;1.1041,.5234,.8833;.598,.3628,3.1493;.8082,1.6765,2.8867;1.2319,1.8396,1.5685;1.1029,2.7416,1.1318;.8429,-.3925,2.018;.6727,-1.3863,1.9936;.6972,2.5165,3.5696;.3003,-.0853,4.0954; 0.4017531 0.2696013 0.2576337 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= 919 919 919 919 919 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -935.035680827143 -935.154403641816 -0.118722814673 -935.521529701900 -0.367126060084 -935.522716330515 -0.001186628615 -935.522781199126 -0.000064868612 -935.522795679473 -0.000014480346 -935.522796730000 -0.000001050528 -935.522797108381 -0.000000378380 -935.522797245428 -0.000000137047 -935.522797305062 -0.000000059634 -935.522797328274 -0.000000023213 -935.522797332356 -0.000000004081 -935.522797333274 -0.000000000918 -935.522797333383 -0.000000000110 -935.522797333488 -0.000000000105 -935.522797333509 -0.000000000021 -935.522797334 16 0.7574 9.310154296567e+02 -5.161593823465e+03 1.808308822016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144000642 LenY= 3143145942 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. 0.7574 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 N C C N H H H H H C H C C O O O O C C H H H H H H B C C N H N H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 14 1 14 1 1 1 0.06803 -0.00094 -0.00020 0.00121 0.00480 -0.00015 -0.00003 0.00021 -0.00019 0.05482 0.07196 -0.00028 -0.00923 -0.00694 0.00450 -0.00152 0.00580 0.00496 -0.00036 -0.00076 -0.00001 0.00024 0.00020 0.00063 -0.00002 0.00060 0.00787 -0.00484 -0.00260 0.01880 0.00047 0.02321 -0.00238 -0.00052 -0.00020 76.48024 -0.30331 -0.22559 1.36234 1.55220 -0.66044 -0.11187 0.94829 -0.85196 245.03025 80.89388 -1.24747 -10.37521 -7.80165 -2.72598 0.91963 -3.51773 -3.00394 -0.41008 -0.85028 -0.03713 1.05369 0.91477 2.82203 -0.10925 2.68855 11.28887 -5.43596 -2.91811 6.07382 2.08316 7.49991 -10.64838 -2.31136 -0.91319 27.29005 -0.10823 -0.08050 0.48612 0.55387 -0.23566 -0.03992 0.33837 -0.30400 87.43289 28.86495 -0.44513 -3.70213 -2.78382 -0.97270 0.32815 -1.25521 -1.07188 -0.14633 -0.30340 -0.01325 0.37598 0.32641 1.00697 -0.03898 0.95934 4.02815 -1.93969 -1.04125 2.16729 0.74332 2.67615 -3.79961 -0.82475 -0.32585 25.51106 -0.10117 -0.07525 0.45443 0.51776 -0.22030 -0.03731 0.31631 -0.28418 81.73329 26.98329 -0.41611 -3.46080 -2.60235 -0.90929 0.30676 -1.17339 -1.00201 -0.13679 -0.28362 -0.01238 0.35147 0.30513 0.94133 -0.03644 0.89680 3.76556 -1.81324 -0.97338 2.02601 0.69487 2.50170 -3.55192 -0.77099 -0.30461 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 -0.056190 0.004598 0.000247 -0.001856 -0.032459 0.001616 -0.000077 0.001323 0.000653 0.030715 0.025566 -0.006490 0.002614 -0.019500 -0.016544 -0.000879 -0.056693 -0.039337 0.000037 -0.001063 -0.000246 0.000597 0.000207 -0.001246 -0.000145 -0.000919 0.050825 0.006060 0.044327 0.328697 -0.008128 0.338963 -0.005567 -0.002548 -0.002465 -0.042569 -0.013006 -0.002569 -0.004274 0.026145 0.000448 -0.000433 -0.001416 0.000713 -0.023560 -0.053609 -0.012775 -0.004880 -0.019646 -0.027140 -0.002870 -0.036672 -0.039251 0.000580 0.002373 0.000633 0.000027 0.000973 0.001836 0.000745 0.002514 -0.059767 -0.007147 -0.029540 -0.181078 0.021178 -0.192197 0.022893 0.001909 -0.001571 0.098759 0.008408 0.002323 0.006130 0.006315 -0.002065 0.000510 0.000093 -0.001366 -0.007154 0.028043 0.019265 0.002267 0.039146 0.043684 0.003749 0.093365 0.078588 -0.000616 -0.001309 -0.000387 -0.000624 -0.001180 -0.000590 -0.000600 -0.001596 0.008941 0.001088 -0.014787 -0.147619 -0.013050 -0.146767 -0.017326 0.000640 0.004036 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 0.015996 -0.020841 -0.000683 -0.000862 -0.007410 0.000110 -0.000558 0.000556 0.003286 0.014035 0.084420 0.004034 0.003896 0.022756 0.050714 0.007016 0.039257 0.024024 -0.001264 0.001569 -0.000900 -0.001266 -0.001534 0.001152 0.001689 0.001338 0.004194 -0.003880 -0.007009 0.082611 0.005602 -0.079277 0.000944 -0.001828 0.000912 -0.019674 0.025425 -0.000377 0.001291 0.003443 -0.001696 -0.001195 -0.001333 -0.001102 0.036885 0.133256 -0.005238 0.012253 0.049002 0.081432 0.017165 0.075143 0.059060 0.000982 -0.000630 0.000674 0.000841 0.000344 -0.000158 -0.000710 -0.000072 0.089999 0.006717 0.026116 0.164996 0.002506 0.174654 0.005345 0.000281 -0.001094 -0.012689 -0.018812 0.000792 -0.003128 -0.048468 0.002535 0.001045 -0.000235 0.000954 0.008216 0.083126 0.000479 0.010746 0.039218 0.075711 0.011331 0.093213 0.048098 -0.000845 -0.001722 -0.000876 -0.000713 -0.000228 -0.001777 -0.001175 -0.000329 0.003324 0.000428 -0.000199 0.027460 -0.012547 -0.029615 -0.003572 0.005866 -0.002197 0.8525 -0.519 0.0613 0.5056 0.8488 0.1545 -0.1322 -0.1007 0.9861 -0.0673 -0.0353 0.1027 -9.037 -4.744 13.781 -3.225 -1.693 4.917 -3.014 -1.582 4.597 1 C 13 0.4777 0.8704 0.1194 -0.617 0.2356 0.7509 0.6254 -0.4323 0.6496 -0.027 -0.0184 0.0454 -1.042 -0.709 1.751 -0.372 -0.253 0.625 -0.348 -0.237 0.584 2 N 14 0.1995 0.9706 -0.1348 0.9572 -0.1636 0.2389 -0.2098 0.1766 0.9617 -0.0028 3.0E-4 0.0026 -0.378 0.036 0.342 -0.135 0.013 0.122 -0.126 0.012 0.114 3 C 13 0.1509 0.9573 0.2467 0.9755 -0.1037 -0.1942 0.1603 -0.27 0.9494 -0.0052 -0.002 0.0072 -0.7 -0.271 0.971 -0.25 -0.097 0.347 -0.233 -0.09 0.324 4 C 13 0.6918 0.4973 0.5235 0.7176 -0.3933 -0.5747 -0.0799 0.7733 -0.629 -0.0352 -0.0312 0.0663 -1.357 -1.202 2.558 -0.484 -0.429 0.913 -0.453 -0.401 0.853 5 N 14 0.2605 -0.4794 0.838 0.6795 0.7077 0.1937 0.6859 -0.519 -0.5101 -0.004 0.0012 0.0028 -2.157 0.666 1.491 -0.77 0.237 0.532 -0.719 0.222 0.497 6 H 1 0.4035 -0.6251 0.6681 0.7439 0.6493 0.1582 -0.5327 0.4332 0.727 -0.0012 -8.0E-4 0.002 -0.635 -0.436 1.071 -0.227 -0.156 0.382 -0.212 -0.146 0.357 7 H 1 -0.2026 0.979 -0.0244 0.5127 0.1272 0.8491 0.8344 0.1595 -0.5277 -0.0015 -7.0E-4 0.0023 -0.814 -0.398 1.212 -0.29 -0.142 0.433 -0.271 -0.133 0.404 8 H 1 0.5975 -0.5819 0.5517 -0.3788 0.4016 0.8338 0.7068 0.7072 -0.0195 -0.0036 -4.0E-4 0.004 -1.902 -0.217 2.119 -0.679 -0.077 0.756 -0.635 -0.072 0.707 9 H 1 -0.5354 0.102 0.8384 -0.1148 0.9747 -0.1919 0.8367 0.1989 0.5102 -0.0297 -0.0268 0.0565 -15.853 -14.315 30.168 -5.657 -5.108 10.765 -5.288 -4.775 10.063 10 H 1 0.7123 -0.627 -0.3153 -0.2781 -0.6646 0.6936 0.6444 0.4064 0.6478 -0.1077 -0.105 0.2128 -14.455 -14.095 28.55 -5.158 -5.029 10.187 -4.822 -4.702 9.523 11 C 13 -0.4697 0.8788 -0.0841 0.8614 0.4771 0.1743 -0.1933 -0.0094 0.9811 -0.015 -0.0053 0.0203 -7.991 -2.836 10.827 -2.851 -1.012 3.863 -2.665 -0.946 3.611 12 H 1 -0.3485 -0.6435 0.6814 0.7187 -0.6502 -0.2465 0.6017 0.4038 0.6891 -0.0141 -0.0051 0.0193 -1.899 -0.686 2.585 -0.677 -0.245 0.922 -0.633 -0.229 0.862 13 C 13 0.878 -0.0468 -0.4764 -0.15 0.9182 -0.3667 0.4546 0.3934 0.7991 -0.0473 -0.039 0.0863 -6.348 -5.237 11.584 -2.265 -1.869 4.134 -2.117 -1.747 3.864 14 C 13 0.2235 0.7465 -0.6268 0.8343 -0.479 -0.273 0.504 0.4619 0.7298 -0.0755 -0.0723 0.1478 5.465 5.232 -10.697 1.95 1.867 -3.817 1.823 1.745 -3.568 15 O 17 -0.6674 -0.2429 0.704 -0.4703 0.8704 -0.1455 0.5774 0.4282 0.6951 -0.0164 -0.0086 0.025 1.189 0.619 -1.808 0.424 0.221 -0.645 0.397 0.206 -0.603 16 O 17 0.9381 -0.1751 -0.2988 0.016 0.8837 -0.4678 0.3459 0.434 0.8318 -0.088 -0.0853 0.1733 6.364 6.172 -12.536 2.271 2.202 -4.473 2.123 2.059 -4.182 17 O 17 0.8932 -0.3807 -0.2392 0.2566 0.8685 -0.4241 0.3692 0.3174 0.8734 -0.0654 -0.0556 0.121 4.732 4.026 -8.758 1.688 1.437 -3.125 1.578 1.343 -2.921 18 O 17 -0.6235 -0.0681 0.7789 0.5073 0.7228 0.4693 -0.595 0.6877 -0.4161 -0.0013 -9.0E-4 0.0022 -0.178 -0.115 0.293 -0.064 -0.041 0.105 -0.059 -0.038 0.098 19 C 13 0.0284 0.3582 0.9332 0.941 -0.3245 0.096 0.3372 0.8754 -0.3463 -0.002 -0.0017 0.0037 -0.267 -0.224 0.491 -0.095 -0.08 0.175 -0.089 -0.075 0.164 20 C 13 -0.5933 0.1015 0.7985 0.6406 0.6602 0.392 -0.4874 0.7442 -0.4568 -0.001 -8.0E-4 0.0018 -0.533 -0.406 0.939 -0.19 -0.145 0.335 -0.178 -0.135 0.313 21 H 1 -0.1098 0.4449 0.8888 0.6853 0.6816 -0.2565 0.7199 -0.581 0.3797 -0.0011 -0.001 0.0021 -0.579 -0.522 1.1 -0.206 -0.186 0.393 -0.193 -0.174 0.367 22 H 1 -0.3843 -0.1696 0.9075 0.6884 0.6023 0.4041 -0.6151 0.78 -0.1147 -0.0013 -9.0E-4 0.0022 -0.684 -0.498 1.183 -0.244 -0.178 0.422 -0.228 -0.166 0.395 23 H 1 0.686 -0.4728 -0.553 0.684 0.1601 0.7117 0.248 0.8665 -0.4333 -0.0019 -0.0011 0.0031 -1.02 -0.609 1.63 -0.364 -0.217 0.581 -0.34 -0.203 0.544 24 H 1 -0.6412 0.6729 0.3689 0.5348 0.0471 0.8437 0.5503 0.7383 -0.39 -0.0015 -0.0011 0.0026 -0.805 -0.595 1.4 -0.287 -0.212 0.5 -0.269 -0.199 0.467 25 H 1 -0.124 0.1184 0.9852 0.938 -0.3097 0.1553 0.3236 0.9434 -0.0727 -0.0016 -0.0014 0.003 -0.868 -0.732 1.6 -0.31 -0.261 0.571 -0.289 -0.244 0.534 26 H 1 -0.6219 0.0017 0.7831 -0.0219 0.9996 -0.0196 0.7828 0.0294 0.6216 -0.0625 -0.0599 0.1224 -10.704 -10.26 20.964 -3.82 -3.661 7.481 -3.571 -3.422 6.993 27 B 11 0.3583 0.8904 -0.2807 -0.4359 0.4255 0.7931 0.8256 -0.1618 0.5406 -0.0088 -0.0024 0.0112 -1.187 -0.319 1.505 -0.423 -0.114 0.537 -0.396 -0.106 0.502 28 C 13 0.1902 0.9359 -0.2966 -0.305 0.3435 0.8882 0.9332 -0.0784 0.3508 -0.0309 -0.0238 0.0547 -4.147 -3.198 7.345 -1.48 -1.141 2.621 -1.383 -1.067 2.45 29 C 13 -0.2475 -0.2737 0.9294 -0.2201 0.9501 0.2212 0.9436 0.1498 0.2953 -0.1996 -0.1938 0.3935 -7.699 -7.475 15.175 -2.747 -2.667 5.415 -2.568 -2.493 5.062 30 N 14 -0.3738 0.3249 0.8688 0.9178 -0.0057 0.397 0.1339 0.9457 -0.2961 -0.0188 -0.0071 0.0259 -10.041 -3.777 13.818 -3.583 -1.348 4.931 -3.349 -1.26 4.609 31 H 1 -0.1015 0.7472 0.6568 -0.3193 -0.6497 0.6899 0.9422 -0.1397 0.3045 -0.2075 -0.1997 0.4072 -8.001 -7.702 15.704 -2.855 -2.748 5.603 -2.669 -2.569 5.238 32 N 14 -0.3572 0.0859 0.9301 0.9339 0.0149 0.3573 0.0168 0.9962 -0.0855 -0.0197 -0.0035 0.0232 -10.516 -1.871 12.387 -3.752 -0.668 4.42 -3.508 -0.624 4.132 33 H 1 -0.4649 -0.623 0.629 0.8772 -0.2278 0.4227 -0.12 0.7483 0.6524 -0.0054 -0.0019 0.0073 -2.87 -1.034 3.904 -1.024 -0.369 1.393 -0.957 -0.345 1.302 34 H 1 PT14670.200S 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) GINC-BERON08 GRUFOR 2024-09-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-935.5227973 S2=0.757401 S2-1=0. 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