Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 75 76 363 (5D, 7F) def2SVP 102 102 C1[X(C15H17BIN2)] C1[X(C15H17BIN2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 345.8893699999999 0 2 AuxInfo=1/0/N:20,22,6,5,7,31,33,4,8,23,27,9,19,21,16,1,15,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2/rA:36nB4HHC3C3C3C3C3C3HHHHHI2C3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s6;s7;s8;s1s9;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-.7161,-2.344,.0931;-.6001,-2.9426,1.1386;-.6327,-2.9958,-.9228;4.537,-.3268,-.015;5.7424,.3821,-.0347;5.7367,1.7776,-.054;4.5265,2.4726,-.0538;3.3144,1.7746,-.0341;3.3501,.389,-.0153;4.5347,-1.4198,.0002;6.6912,-.1611,-.0348;6.6808,2.3268,-.0693;4.5233,3.5658,-.0689;2.3636,2.3144,-.0338;1.2004,-.8468,.0205;-1.8475,-1.2504,.0649;-2.399,-.7188,-1.0551;-2.3987,-.6079,1.1251;-3.2912,.2862,-.7154;-2.0178,-1.0941,-2.4026;-3.2865,.3575,.6839;-2.0356,-.7979,2.5127;-4.0963,1.1327,-1.4774;-2.2681,-2.1449,-2.5955;-2.5544,-.4569,-3.114;-.9359,-.9533,-2.5341;-4.0751,1.2765,1.3746;-1.4571,.0652,2.873;-2.9427,-.9163,3.1215;-1.4196,-1.6985,2.5967;-4.8864,2.049,-.7897;-4.1105,1.0868,-2.5669;-4.8761,2.1214,.6128;-4.0618,1.3346,2.4636;-5.527,2.7285,-1.3547;-5.5075,2.8566,1.1148; /usr/local/CompChem/Gaussian/g16/g16 Output=e2_PhI_TS.log chk=e2_PhI_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 36 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 27 27 31 31 33 2 3 15 16 5 9 10 6 11 7 12 8 13 9 14 15 17 18 19 20 21 22 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.2103 1.2099 2.433 1.5738 1.3986 1.386 1.0931 1.3957 1.0932 1.3955 1.0924 1.3988 1.0933 1.3862 1.0934 2.4799 1.3569 1.3567 1.3861 1.4499 1.3838 1.4468 1.4012 1.3948 1.0974 1.0955 1.0989 1.394 1.0997 1.0989 1.0943 1.3917 1.0906 1.3913 1.0907 1.4044 1.0915 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 2 2 2 3 3 15 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 1 1 17 16 16 19 16 16 21 17 17 21 17 17 17 24 24 25 18 18 19 18 18 18 28 28 29 19 19 31 21 21 33 23 23 33 27 27 31 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 27 27 27 31 31 31 33 33 33 3 15 16 15 16 16 9 10 10 6 11 11 7 12 12 8 13 13 9 14 14 8 15 15 17 18 18 19 20 20 21 22 22 21 23 23 24 25 26 25 26 26 19 27 27 28 29 30 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 116.8902 104.7516 115.3428 104.6075 114.1333 97.9379 118.4447 120.5835 120.9718 120.2276 119.747 120.0253 120.1011 119.9542 119.9447 120.1929 120.0322 119.7749 118.4692 120.4795 121.0512 122.5644 119.0076 118.428 125.3958 127.3858 107.1175 110.0865 123.9791 125.7767 109.9934 125.8217 123.9467 106.2267 132.6664 121.1069 110.5648 108.9203 109.6921 109.3337 109.0394 109.2713 106.5622 131.6741 121.7637 110.0667 109.7723 108.8436 109.7072 108.9492 109.4809 117.2159 121.8545 120.9295 117.05 121.5265 121.4229 121.5528 119.162 119.2851 121.3098 119.3595 119.3305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 1 1 15 15 9 9 28 28 -1 -2 184.3513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.3298 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 D84 D85 D86 D87 D88 2 2 3 3 16 16 2 2 3 3 15 15 9 9 10 10 5 5 10 10 4 4 11 11 5 5 12 12 6 6 13 13 7 7 14 14 1 1 18 18 1 1 17 17 16 16 20 20 16 16 16 19 19 19 16 16 22 22 16 16 16 21 21 21 17 17 23 23 17 17 21 21 18 18 19 19 19 19 32 32 21 21 34 34 23 23 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 31 9 9 9 9 9 9 16 16 16 16 16 16 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 31 33 33 33 33 33 33 33 33 4 8 4 8 4 8 17 18 17 18 17 18 6 11 6 11 8 15 8 15 7 12 7 12 8 13 8 13 9 14 9 14 4 15 4 15 19 20 19 20 21 22 21 22 21 23 21 23 24 25 26 24 25 26 19 27 19 27 28 29 30 28 29 30 18 27 18 27 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 27 36 27 36 61.0307 -118.4801 -60.7176 119.7717 -179.2853 1.204 -161.2906 22.8398 -21.7769 162.3535 88.1911 -87.6786 0.0005 -179.9988 179.9979 -0.0014 -0.0078 -179.9688 179.9948 0.0338 0.0013 179.9984 -179.9994 -0.0023 0.0039 -179.9994 -179.9932 0.0035 -0.0107 179.9961 179.9926 -0.0006 0.0129 179.9741 -179.9939 -0.0327 -175.5004 0.1615 1.0665 176.7285 175.263 0.713 -1.2149 -175.7648 -0.5157 179.5586 -176.0814 3.9928 64.5506 -175.2906 -55.7368 -120.4729 -0.3141 119.2397 0.8975 -179.0144 175.5707 -4.3411 106.2512 -132.8976 -13.0868 -67.5723 53.279 173.0897 -0.2282 179.6944 179.708 -0.3694 -179.8617 0.0026 0.2216 -179.9141 -179.8296 0.4482 0.2698 -179.4524 0.0024 179.8621 -179.8633 -0.0035 -0.0438 -179.8993 179.6787 -0.1768 -0.0915 179.764 -179.9511 -0.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 383 A 363 A 636 383 1506.2645634493 36 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 5 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02483 0.00015 0.00051 0.00098 0.00470 0.00669 0.00772 0.00829 0.00969 0.01068 0.01276 0.01388 0.01714 0.01724 0.01785 0.01855 0.01939 0.02043 0.02107 0.02366 0.02512 0.02516 0.02720 0.02912 0.03003 0.03005 0.03041 0.03157 0.03281 0.03420 0.03916 0.05148 0.05888 0.05948 0.06004 0.06115 0.06602 0.06632 0.07485 0.10833 0.11037 0.11078 0.11151 0.11413 0.11996 0.12144 0.12245 0.12262 0.12703 0.13351 0.13425 0.15056 0.17014 0.17569 0.17977 0.18184 0.18425 0.18667 0.18813 0.19290 0.19450 0.19665 0.21456 0.22474 0.22549 0.23656 0.23760 0.26280 0.28510 0.29974 0.30099 0.34293 0.34575 0.34696 0.35019 0.35724 0.35969 0.36053 0.36068 0.36194 0.36254 0.36447 0.36495 0.36568 0.36759 0.36874 0.37014 0.38642 0.39155 0.41339 0.42455 0.42861 0.43547 0.44206 0.46474 0.47573 0.48494 0.49365 0.49811 0.52568 0.52637 0.54504 1.351620205e-12 0.00000000e+00 Linear search 1 2 0.00015791 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A63 A64 A65 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 D84 D85 D86 D87 D88 2.28556 2.28492 4.68464 2.97126 2.64326 2.61838 2.06544 2.63753 2.06586 2.63727 2.06424 2.64363 2.06601 2.61859 2.06593 4.73647 2.56431 2.56390 2.61907 2.73972 2.61473 2.73407 2.64802 2.63586 2.07356 2.07008 2.07688 2.63451 2.07828 2.07653 2.06780 2.62972 2.06084 2.62908 2.06108 2.65407 2.06255 2.06249 2.04954 1.81863 2.02144 1.81610 1.99998 1.69070 2.06559 2.10527 2.11233 2.09842 2.08993 2.09484 2.09656 2.09338 2.09325 2.09780 2.09494 2.09045 2.06605 2.10374 2.11339 2.14196 2.07404 2.06719 2.18843 2.22315 1.86994 1.92098 2.16368 2.19529 1.91937 2.19573 2.16343 1.85420 2.31525 2.11374 1.92932 1.90119 1.91434 1.90779 1.90329 1.90778 1.85999 2.29813 2.12507 1.92098 1.91553 1.90015 1.91527 1.90093 1.91081 2.04581 2.12681 2.11056 2.04294 2.12110 2.11914 2.12150 2.07978 2.08190 2.11730 2.08319 2.08269 3.20538 3.02943 1.08800 -2.04480 -1.04413 2.10626 -3.10936 0.04103 -2.83276 0.37908 -0.36052 2.85132 1.54039 -1.53096 0.00002 3.14157 -3.14154 0.00002 -0.00010 -3.14076 3.14145 0.00080 -0.00001 3.14151 -3.14156 -0.00004 0.00008 3.14159 -3.14144 0.00007 -0.00016 3.14152 3.14152 0.00001 0.00017 3.14083 -3.14151 -0.00085 -3.06195 -0.00245 0.02124 3.08074 3.05794 0.01704 -0.02374 -3.06464 -0.01071 3.13207 -3.06838 0.07440 1.11456 -3.07213 -0.98474 -2.12211 -0.02563 2.06177 0.01714 -3.12269 3.06029 -0.07954 1.83882 -2.33472 -0.24355 -1.18862 0.92102 3.01219 -0.00385 3.13620 3.13673 -0.00641 -3.13919 -0.00040 0.00373 -3.14066 -3.13879 0.00800 0.00478 -3.13161 0.00016 3.13901 -3.13865 0.00020 -0.00085 -3.13964 3.13555 -0.00324 -0.00161 3.13718 -3.14045 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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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2.73407 2.64802 2.63586 2.07356 2.07008 2.07688 2.63451 2.07828 2.07653 2.06780 2.62972 2.06084 2.62908 2.06108 2.65407 2.06255 2.06249 2.04954 1.81863 2.02144 1.81610 1.99998 1.69070 2.06559 2.10527 2.11233 2.09842 2.08993 2.09484 2.09656 2.09338 2.09325 2.09780 2.09494 2.09045 2.06605 2.10374 2.11339 2.14195 2.07404 2.06719 2.18843 2.22315 1.86994 1.92098 2.16368 2.19529 1.91937 2.19573 2.16343 1.85420 2.31525 2.11374 1.92931 1.90119 1.91434 1.90779 1.90329 1.90778 1.85999 2.29812 2.12507 1.92098 1.91554 1.90015 1.91527 1.90093 1.91081 2.04581 2.12681 2.11056 2.04294 2.12110 2.11914 2.12150 2.07978 2.08190 2.11730 2.08319 2.08269 3.20538 3.02943 1.08776 -2.04505 -1.04437 2.10600 -3.10960 0.04077 -2.83277 0.37907 -0.36052 2.85131 1.54038 -1.53097 0.00002 3.14158 -3.14154 0.00002 -0.00010 -3.14076 3.14145 0.00080 -0.00001 3.14151 -3.14157 -0.00004 0.00008 3.14159 -3.14144 0.00007 -0.00015 3.14152 3.14152 0.00001 0.00017 3.14083 -3.14151 -0.00085 -3.06196 -0.00246 0.02124 3.08074 3.05795 0.01704 -0.02373 -3.06465 -0.01071 3.13207 -3.06838 0.07440 1.11452 -3.07218 -0.98478 -2.12216 -0.02567 2.06173 0.01714 -3.12270 3.06030 -0.07954 1.83890 -2.33465 -0.24347 -1.18856 0.92108 3.01226 -0.00384 3.13621 3.13673 -0.00640 -3.13919 -0.00040 0.00373 -3.14067 -3.13879 0.00799 0.00478 -3.13162 0.00016 3.13901 -3.13865 0.00020 -0.00085 -3.13964 3.13555 -0.00324 -0.00161 3.13718 -3.14045 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000935 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.779498e-11 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 R38 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 27 27 31 31 33 2 3 15 16 5 9 10 6 11 7 12 8 13 9 14 15 17 18 19 20 21 22 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.2095 1.2091 2.479 1.5723 1.3988 1.3856 1.093 1.3957 1.0932 1.3956 1.0923 1.3989 1.0933 1.3857 1.0932 2.5064 1.357 1.3568 1.386 1.4498 1.3837 1.4468 1.4013 1.3948 1.0973 1.0954 1.099 1.3941 1.0998 1.0989 1.0942 1.3916 1.0906 1.3912 1.0907 1.4045 1.0915 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 2 2 2 3 3 15 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 1 1 17 16 16 19 16 16 21 17 17 21 17 17 17 24 24 25 18 18 19 18 18 18 28 28 29 19 19 31 21 21 33 23 23 33 27 27 31 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 27 27 27 31 31 31 33 33 33 3 15 16 15 16 16 9 10 10 6 11 11 7 12 12 8 13 13 9 14 14 8 15 15 17 18 18 19 20 20 21 22 22 21 23 23 24 25 26 25 26 26 19 27 27 28 29 30 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 117.4299 104.1996 115.8201 104.0551 114.5906 96.87 118.3493 120.6232 121.0274 120.2305 119.744 120.0255 120.1242 119.9417 119.9341 120.1949 120.0311 119.774 118.3761 120.5355 121.0883 122.725 118.834 118.441 125.3877 127.3769 107.1396 110.064 123.9699 125.7806 109.9717 125.8059 123.9553 106.2379 132.6539 121.1082 110.5417 108.9304 109.6834 109.3085 109.0508 109.3076 106.5694 131.6729 121.7576 110.064 109.7521 108.8705 109.7369 108.9151 109.4813 117.2162 121.8575 120.9261 117.0518 121.5299 121.4176 121.5529 119.1627 119.2842 121.3125 119.3578 119.3295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 1 15 9 28 -1 183.6549 -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 D83 D84 D85 D86 D87 2 2 3 3 16 16 2 2 3 3 15 15 9 9 10 10 5 5 10 10 4 4 11 11 5 5 12 12 6 6 13 13 7 7 14 14 1 1 18 18 1 1 17 17 16 16 20 20 16 16 16 19 19 19 16 16 22 22 16 16 16 21 21 21 17 17 23 23 17 17 21 21 18 18 19 19 19 19 32 32 21 21 34 34 23 23 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 9 9 9 9 9 9 16 16 16 16 16 16 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 31 33 33 33 33 33 33 33 4 8 4 8 4 8 17 18 17 18 17 18 6 11 6 11 8 15 8 15 7 12 7 12 8 13 8 13 9 14 9 14 4 15 4 15 19 20 19 20 21 22 21 22 21 23 21 23 24 25 26 24 25 26 19 27 19 27 28 29 30 28 29 30 18 27 18 27 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 27 36 27 62.3378 -117.1583 -59.8241 120.6797 -178.1533 2.3506 -162.3051 21.7196 -20.656 163.3687 88.2578 -87.7175 0.0012 179.999 -179.9968 0.0011 -0.0059 -179.952 179.992 0.0459 -0.0006 179.9954 -179.9984 -0.0024 0.0045 179.9998 -179.9915 0.0038 -0.0089 179.9961 179.9958 0.0008 0.0098 179.9561 -179.9952 -0.0489 -175.437 -0.1405 1.217 176.5135 175.2072 0.9765 -1.36 -175.5907 -0.6136 179.4542 -175.8051 4.2628 63.8598 -176.0203 -56.4214 -121.5882 -1.4683 118.1306 0.9821 -178.9171 175.3417 -4.5575 105.3569 -133.7697 -13.9543 -68.1029 52.7705 172.5859 -0.2203 179.6912 179.7214 -0.3671 -179.8623 -0.0229 0.2138 -179.9467 -179.8396 0.4581 0.274 -179.4283 0.0094 179.8522 -179.8316 0.0112 -0.0488 -179.8882 179.6539 -0.1856 -0.0921 179.7473 -179.9348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0256243800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.8893699999999 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6.296238 2.159966 4.317212 1.091425 2.494959 2.472964 0.000000 C15H17BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.8893699999999 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0.5527030 0.1327075 0.1236270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 374 374 374 374 374 MxSgAt= 36 MxSgA2= 36. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 374 374 374 374 374 MxSgAt= 36 MxSgA2= 36. 1 0.7847 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 10946 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 105 vectors produced by pass 0 Test12= 4.34D-14 1.00D-09 XBig12= 1.76D-01 1.21D-01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.34D-14 1.00D-09 XBig12= 2.77D-02 3.07D-02. 105 vectors produced by pass 2 Test12= 4.34D-14 1.00D-09 XBig12= 8.66D-04 4.94D-03. 105 vectors produced by pass 3 Test12= 4.34D-14 1.00D-09 XBig12= 1.94D-05 9.64D-04. 105 vectors produced by pass 4 Test12= 4.34D-14 1.00D-09 XBig12= 4.10D-07 1.26D-04. 105 vectors produced by pass 5 Test12= 4.34D-14 1.00D-09 XBig12= 3.59D-09 7.79D-06. 104 vectors produced by pass 6 Test12= 4.34D-14 1.00D-09 XBig12= 3.06D-11 5.45D-07. 73 vectors produced by pass 7 Test12= 4.34D-14 1.00D-09 XBig12= 2.52D-13 5.85D-08. 16 vectors produced by pass 8 Test12= 4.34D-14 1.00D-09 XBig12= 1.93D-15 3.83D-09. 5 vectors produced by pass 9 Test12= 4.34D-14 1.00D-09 XBig12= 6.05D-16 1.80D-09. 3 vectors produced by pass 10 Test12= 4.34D-14 1.00D-09 XBig12= 4.37D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 831 with 111 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 320.278 -16.023 256.824 1.013 0.660 207.724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B H H C C C C C C H H H H H I C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.05976 -0.00397 -0.00386 -0.00595 0.03523 -0.00854 0.03722 -0.00178 0.49072 0.00564 0.00137 0.00068 0.00143 0.00585 0.00048 -0.00825 0.01717 0.01833 -0.00279 -0.00215 -0.00295 -0.00223 0.00106 0.00059 0.00002 0.00060 0.00107 0.00067 0.00045 0.00011 0.00064 -0.00014 0.00067 -0.00014 -0.00013 -0.00013 85.71823 -17.72343 -17.25236 -6.69016 39.59965 -9.60325 41.84205 -2.00666 551.66685 25.21762 6.11300 3.04451 6.40742 26.14535 0.43443 -9.27127 5.54668 5.92278 -3.13656 -2.41711 -3.31932 -2.50672 1.19388 2.64323 0.07820 2.69944 1.20785 3.01057 2.00823 0.47031 0.71951 -0.64797 0.75280 -0.64654 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7878 0.7880 0.7881 open 1 1 1 -1013.18580262939 -1013.18580390560 -0.000001276213 -1013.18580401490 -0.000000109300 -1013.18580401903 -0.000000004125 -1013.18580401947 -0.000000000445 -1013.18580401956 -0.000000000087 -1013.18580401958 -0.000000000024 -1013.18580401959 -0.000000000003 -1013.18580401960 -0.000000000015 -1013.18580402 9 0.7881 8.208384646531e+02 -5.295619454585e+03 1.956709730103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145425086 LenY= 3145277956 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. 0.7881 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B H H C C C C C C H H H H H I C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.05504 -0.00399 -0.00389 -0.00501 0.03599 -0.00865 0.03743 -0.00196 0.48713 0.00579 0.00139 0.00069 0.00144 0.00593 0.00046 -0.00998 0.01752 0.01872 -0.00285 -0.00217 -0.00304 -0.00227 0.00106 0.00059 0.00002 0.00063 0.00109 0.00069 0.00045 0.00011 0.00066 -0.00015 0.00068 -0.00015 -0.00013 -0.00013 78.94575 -17.83935 -17.38574 -5.63749 40.45981 -9.72761 42.08302 -2.20735 547.62495 25.86894 6.21538 3.08599 6.43698 26.50897 0.41217 -11.21518 5.66200 6.04810 -3.20613 -2.44235 -3.41388 -2.54963 1.19621 2.65032 0.08286 2.80035 1.22134 3.09081 1.99772 0.50793 0.74492 -0.65577 0.76523 -0.65779 -0.59659 -0.59921 28.16981 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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)|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)|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) 0 2-A -1013.185804 0.788064 0. 0.750622 7.371E-9 6.164E-7 5.0157749,-7.8518538,2.8360788,-2.8630486,0.1467874,0.7836453 C01 [X(C15H17B1I1N2)] -2.5917741 1.00491 -0.0271313 -0.000000247 0.000000090 0.000001239 -0.000000088 0.000000588 0.000001541 -0.000000120 -0.000000304 0.000001384 0.000000031 -0.000000089 0.000000373 -0.000000049 -0.000000216 -0.000000022 0.000000035 -0.000000228 -0.000000629 0.000000096 -0.000000113 -0.000000967 0.000000089 -0.000000181 -0.000000712 0.000000146 -0.000000101 0.000000012 -0.000000049 -0.000000177 0.000000809 -0.000000011 -0.000000249 0.000000252 0.000000078 -0.000000250 -0.000000880 0.000000111 -0.000000160 -0.000001461 0.000000070 -0.000000085 -0.000000892 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 102 C1[X(C15H17BIN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.8893699999999 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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 36 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e2_PhI_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 R38 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 27 27 31 31 33 2 3 15 16 5 9 10 6 11 7 12 8 13 9 14 15 17 18 19 20 21 22 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.2095 1.2091 2.479 1.5723 1.3988 1.3856 1.093 1.3957 1.0932 1.3956 1.0923 1.3989 1.0933 1.3857 1.0932 2.5064 1.357 1.3568 1.386 1.4498 1.3837 1.4468 1.4013 1.3948 1.0973 1.0954 1.099 1.3941 1.0998 1.0989 1.0942 1.3916 1.0906 1.3912 1.0907 1.4045 1.0915 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 2 2 2 3 3 15 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 1 1 17 16 16 19 16 16 21 17 17 21 17 17 17 24 24 25 18 18 19 18 18 18 28 28 29 19 19 31 21 21 33 23 23 33 27 27 31 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 27 27 27 31 31 31 33 33 33 3 15 16 15 16 16 9 10 10 6 11 11 7 12 12 8 13 13 9 14 14 8 15 15 17 18 18 19 20 20 21 22 22 21 23 23 24 25 26 25 26 26 19 27 27 28 29 30 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 117.4299 104.1996 115.8201 104.0551 114.5906 96.87 118.3493 120.6232 121.0274 120.2305 119.744 120.0255 120.1242 119.9417 119.9341 120.1949 120.0311 119.774 118.3761 120.5355 121.0883 122.725 118.834 118.441 125.3877 127.3769 107.1396 110.064 123.9699 125.7806 109.9717 125.8059 123.9553 106.2379 132.6539 121.1082 110.5417 108.9304 109.6834 109.3085 109.0508 109.3076 106.5694 131.6729 121.7576 110.064 109.7521 108.8705 109.7369 108.9151 109.4813 117.2162 121.8575 120.9261 117.0518 121.5299 121.4176 121.5529 119.1627 119.2842 121.3125 119.3578 119.3295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 1 1 15 15 9 9 28 28 -1 -2 183.6549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5736 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 D84 D85 D86 D87 D88 2 2 3 3 16 16 2 2 3 3 15 15 9 9 10 10 5 5 10 10 4 4 11 11 5 5 12 12 6 6 13 13 7 7 14 14 1 1 18 18 1 1 17 17 16 16 20 20 16 16 16 19 19 19 16 16 22 22 16 16 16 21 21 21 17 17 23 23 17 17 21 21 18 18 19 19 19 19 32 32 21 21 34 34 23 23 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 31 9 9 9 9 9 9 16 16 16 16 16 16 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 31 33 33 33 33 33 33 33 33 4 8 4 8 4 8 17 18 17 18 17 18 6 11 6 11 8 15 8 15 7 12 7 12 8 13 8 13 9 14 9 14 4 15 4 15 19 20 19 20 21 22 21 22 21 23 21 23 24 25 26 24 25 26 19 27 19 27 28 29 30 28 29 30 18 27 18 27 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 27 36 27 36 62.3378 -117.1583 -59.8241 120.6797 -178.1533 2.3506 -162.3051 21.7196 -20.656 163.3687 88.2578 -87.7175 0.0012 179.999 -179.9968 0.0011 -0.0059 -179.952 179.992 0.0459 -0.0006 179.9954 -179.9984 -0.0024 0.0045 179.9998 -179.9915 0.0038 -0.0089 179.9961 179.9958 0.0008 0.0098 179.9561 -179.9952 -0.0489 -175.437 -0.1405 1.217 176.5135 175.2072 0.9765 -1.36 -175.5907 -0.6136 179.4542 -175.8051 4.2628 63.8598 -176.0203 -56.4214 -121.5882 -1.4683 118.1306 0.9821 -178.9171 175.3417 -4.5575 105.3569 -133.7697 -13.9543 -68.1029 52.7705 172.5859 -0.2203 179.6912 179.7214 -0.3671 -179.8623 -0.0229 0.2138 -179.9467 -179.8396 0.4581 0.274 -179.4283 0.0094 179.8522 -179.8316 0.0112 -0.0488 -179.8882 179.6539 -0.1856 -0.0921 179.7473 -179.9348 -0.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03015 0.00010 0.00041 0.00085 0.00504 0.00683 0.00770 0.00893 0.00993 0.01142 0.01277 0.01380 0.01712 0.01723 0.01785 0.01857 0.01938 0.02045 0.02107 0.02360 0.02509 0.02516 0.02720 0.02763 0.03002 0.03009 0.03041 0.03154 0.03277 0.03394 0.03876 0.05036 0.05885 0.05946 0.06000 0.06101 0.06203 0.06335 0.07264 0.10822 0.11035 0.11056 0.11157 0.11396 0.11996 0.12144 0.12245 0.12248 0.12465 0.13352 0.13424 0.15055 0.16924 0.17542 0.17972 0.18185 0.18487 0.18674 0.18777 0.19291 0.19450 0.19683 0.21479 0.22582 0.22601 0.23760 0.23882 0.26309 0.28510 0.29990 0.30131 0.34277 0.34555 0.34701 0.35037 0.35728 0.35981 0.36069 0.36077 0.36196 0.36258 0.36447 0.36498 0.36571 0.36762 0.36877 0.37021 0.38639 0.39186 0.41360 0.42470 0.42870 0.43549 0.44257 0.46474 0.47589 0.48486 0.49403 0.49814 0.52568 0.52650 0.54493 R16 R3 D7 D10 D8 1 -0.83258 0.47557 -0.10646 0.10615 -0.10104 D9 R4 A6 A2 A4 Angle between quadratic step and forces= 82.37 degrees. 1 2 0.00021200 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A63 A64 A65 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 D84 D85 D86 D87 D88 2.28556 2.28492 4.68464 2.97126 2.64326 2.61838 2.06544 2.63753 2.06586 2.63727 2.06424 2.64363 2.06601 2.61859 2.06593 4.73647 2.56431 2.56390 2.61907 2.73972 2.61473 2.73407 2.64802 2.63586 2.07356 2.07008 2.07688 2.63451 2.07828 2.07653 2.06780 2.62972 2.06084 2.62908 2.06108 2.65407 2.06255 2.06249 2.04954 1.81863 2.02144 1.81610 1.99998 1.69070 2.06559 2.10527 2.11233 2.09842 2.08993 2.09484 2.09656 2.09338 2.09325 2.09780 2.09494 2.09045 2.06605 2.10374 2.11339 2.14196 2.07404 2.06719 2.18843 2.22315 1.86994 1.92098 2.16368 2.19529 1.91937 2.19573 2.16343 1.85420 2.31525 2.11374 1.92932 1.90119 1.91434 1.90779 1.90329 1.90778 1.85999 2.29813 2.12507 1.92098 1.91553 1.90015 1.91527 1.90093 1.91081 2.04581 2.12681 2.11056 2.04294 2.12110 2.11914 2.12150 2.07978 2.08190 2.11730 2.08319 2.08269 3.20538 3.02943 1.08800 -2.04480 -1.04413 2.10626 -3.10936 0.04103 -2.83276 0.37908 -0.36052 2.85132 1.54039 -1.53096 0.00002 3.14157 -3.14154 0.00002 -0.00010 -3.14076 3.14145 0.00080 -0.00001 3.14151 -3.14156 -0.00004 0.00008 3.14159 -3.14144 0.00007 -0.00016 3.14152 3.14152 0.00001 0.00017 3.14083 -3.14151 -0.00085 -3.06195 -0.00245 0.02124 3.08074 3.05794 0.01704 -0.02374 -3.06464 -0.01071 3.13207 -3.06838 0.07440 1.11456 -3.07213 -0.98474 -2.12211 -0.02563 2.06177 0.01714 -3.12269 3.06029 -0.07954 1.83882 -2.33472 -0.24355 -1.18862 0.92102 3.01219 -0.00385 3.13620 3.13673 -0.00641 -3.13919 -0.00040 0.00373 -3.14066 -3.13879 0.00800 0.00478 -3.13161 0.00016 3.13901 -3.13865 0.00020 -0.00085 -3.13964 3.13555 -0.00324 -0.00161 3.13718 -3.14045 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00032 -0.00034 -0.00032 -0.00034 -0.00032 -0.00034 -0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00032 -0.00034 -0.00032 -0.00034 -0.00032 -0.00034 -0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.28556 2.28492 4.68464 2.97126 2.64326 2.61838 2.06544 2.63753 2.06586 2.63727 2.06424 2.64363 2.06601 2.61859 2.06593 4.73646 2.56431 2.56390 2.61907 2.73972 2.61473 2.73407 2.64802 2.63586 2.07356 2.07008 2.07688 2.63451 2.07828 2.07653 2.06780 2.62972 2.06084 2.62908 2.06108 2.65407 2.06255 2.06249 2.04954 1.81862 2.02144 1.81610 1.99998 1.69070 2.06559 2.10527 2.11233 2.09842 2.08993 2.09484 2.09656 2.09338 2.09325 2.09780 2.09494 2.09045 2.06605 2.10374 2.11339 2.14195 2.07404 2.06719 2.18843 2.22315 1.86994 1.92098 2.16368 2.19529 1.91937 2.19573 2.16343 1.85420 2.31525 2.11374 1.92932 1.90119 1.91434 1.90779 1.90329 1.90778 1.85999 2.29812 2.12507 1.92098 1.91554 1.90015 1.91527 1.90093 1.91081 2.04581 2.12681 2.11056 2.04294 2.12110 2.11914 2.12150 2.07978 2.08190 2.11730 2.08319 2.08269 3.20538 3.02943 1.08768 -2.04514 -1.04445 2.10592 -3.10968 0.04069 -2.83277 0.37907 -0.36052 2.85132 1.54038 -1.53097 0.00002 3.14158 -3.14154 0.00002 -0.00010 -3.14076 3.14145 0.00080 -0.00001 3.14151 -3.14157 -0.00004 0.00008 3.14159 -3.14144 0.00007 -0.00015 3.14152 3.14152 0.00001 0.00017 3.14083 -3.14151 -0.00085 -3.06196 -0.00245 0.02124 3.08074 3.05795 0.01704 -0.02373 -3.06464 -0.01071 3.13207 -3.06838 0.07440 1.11454 -3.07216 -0.98476 -2.12214 -0.02565 2.06175 0.01714 -3.12270 3.06030 -0.07954 1.83890 -2.33465 -0.24347 -1.18856 0.92108 3.01226 -0.00384 3.13621 3.13673 -0.00641 -3.13919 -0.00040 0.00373 -3.14067 -3.13879 0.00799 0.00478 -3.13162 0.00016 3.13901 -3.13865 0.00020 -0.00085 -3.13964 3.13555 -0.00324 -0.00161 3.13718 -3.14045 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.001259 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.520906e-11 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 R38 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 27 27 31 31 33 2 3 15 16 5 9 10 6 11 7 12 8 13 9 14 15 17 18 19 20 21 22 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.2095 1.2091 2.479 1.5723 1.3988 1.3856 1.093 1.3957 1.0932 1.3956 1.0923 1.3989 1.0933 1.3857 1.0932 2.5064 1.357 1.3568 1.386 1.4498 1.3837 1.4468 1.4013 1.3948 1.0973 1.0954 1.099 1.3941 1.0998 1.0989 1.0942 1.3916 1.0906 1.3912 1.0907 1.4045 1.0915 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 2 2 2 3 3 15 5 5 9 4 4 6 5 5 7 6 6 8 7 7 9 4 4 8 1 1 17 16 16 19 16 16 21 17 17 21 17 17 17 24 24 25 18 18 19 18 18 18 28 28 29 19 19 31 21 21 33 23 23 33 27 27 31 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 27 27 27 31 31 31 33 33 33 3 15 16 15 16 16 9 10 10 6 11 11 7 12 12 8 13 13 9 14 14 8 15 15 17 18 18 19 20 20 21 22 22 21 23 23 24 25 26 25 26 26 19 27 27 28 29 30 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 117.4299 104.1996 115.8201 104.0551 114.5906 96.87 118.3493 120.6232 121.0274 120.2305 119.744 120.0255 120.1242 119.9417 119.9341 120.1949 120.0311 119.774 118.3761 120.5355 121.0883 122.725 118.834 118.441 125.3877 127.3769 107.1396 110.064 123.9699 125.7806 109.9717 125.8059 123.9553 106.2379 132.6539 121.1082 110.5417 108.9304 109.6834 109.3085 109.0508 109.3076 106.5694 131.6729 121.7576 110.064 109.7521 108.8705 109.7369 108.9151 109.4813 117.2162 121.8575 120.9261 117.0518 121.5299 121.4176 121.5529 119.1627 119.2842 121.3125 119.3578 119.3295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 1 15 9 28 -1 183.6549 -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 D83 D84 D85 D86 D87 2 2 3 3 16 16 2 2 3 3 15 15 9 9 10 10 5 5 10 10 4 4 11 11 5 5 12 12 6 6 13 13 7 7 14 14 1 1 18 18 1 1 17 17 16 16 20 20 16 16 16 19 19 19 16 16 22 22 16 16 16 21 21 21 17 17 23 23 17 17 21 21 18 18 19 19 19 19 32 32 21 21 34 34 23 23 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 9 9 9 9 9 9 16 16 16 16 16 16 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 31 33 33 33 33 33 33 33 4 8 4 8 4 8 17 18 17 18 17 18 6 11 6 11 8 15 8 15 7 12 7 12 8 13 8 13 9 14 9 14 4 15 4 15 19 20 19 20 21 22 21 22 21 23 21 23 24 25 26 24 25 26 19 27 19 27 28 29 30 28 29 30 18 27 18 27 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 27 36 27 62.3378 -117.1583 -59.8241 120.6797 -178.1533 2.3506 -162.3051 21.7196 -20.656 163.3687 88.2578 -87.7175 0.0012 179.999 -179.9968 0.0011 -0.0059 -179.952 179.992 0.0459 -0.0006 179.9954 -179.9984 -0.0024 0.0045 179.9998 -179.9915 0.0038 -0.0089 179.9961 179.9958 0.0008 0.0098 179.9561 -179.9952 -0.0489 -175.437 -0.1405 1.217 176.5135 175.2072 0.9765 -1.36 -175.5907 -0.6136 179.4542 -175.8051 4.2628 63.8598 -176.0203 -56.4214 -121.5882 -1.4683 118.1306 0.9821 -178.9171 175.3417 -4.5575 105.3569 -133.7697 -13.9543 -68.1029 52.7705 172.5859 -0.2203 179.6912 179.7214 -0.3671 -179.8623 -0.0229 0.2138 -179.9467 -179.8396 0.4581 0.274 -179.4283 0.0094 179.8522 -179.8316 0.0112 -0.0488 -179.8882 179.6539 -0.1856 -0.0921 179.7473 -179.9348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 383 A 363 A 363 636 383 76 75 1504.9111069034 36 36 36 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 -0.0256510940 0.000000 1.209469 0.000000 1.209128 2.066919 0.000000 5.710771 5.963863 5.962811 0.000000 7.093215 7.340741 7.344191 1.398752 0.000000 7.733200 8.063995 8.077059 2.422890 1.395721 0.000000 7.187185 7.610940 7.631202 2.800374 2.418853 1.395585 0.000000 5.827324 6.294851 6.314471 2.432270 2.799656 2.422511 1.398949 0.000000 4.976539 5.365389 5.373538 1.385587 2.391014 2.759442 2.391611 1.385696 0.000000 5.418658 5.569877 5.557504 1.092982 2.169940 3.416643 3.893340 3.420454 2.162330 0.000000 7.808250 7.982767 7.981151 2.160760 1.093207 2.161048 3.409437 3.892862 3.384951 2.497889 0.000000 8.824922 9.142278 9.156485 3.411943 2.159442 1.092348 2.159238 3.411665 3.851790 4.318608 2.487958 0.000000 7.959894 8.421701 8.447448 3.893659 3.409570 2.161050 1.093285 2.161323 3.385717 4.986625 4.311766 2.487828 0.000000 5.635787 6.184014 6.210140 3.421099 3.892889 3.416022 2.169407 1.093244 2.163285 4.319758 4.986096 4.317894 2.497311 0.000000 2.479003 3.013175 3.010536 3.398792 4.728676 5.265863 4.724714 3.392719 2.506430 3.399509 5.555203 6.358210 5.549152 3.389862 0.000000 1.572325 2.364648 2.348712 6.487431 7.796959 8.191250 7.398839 5.999895 5.480524 6.427548 8.645314 9.272279 7.997271 5.523891 3.090330 0.000000 2.604754 3.609280 2.888517 7.036732 8.286523 8.569228 7.686719 6.314827 5.955960 7.066806 9.174703 9.626320 8.191191 5.730103 3.763398 1.356972 0.000000 2.627359 2.951126 3.612161 7.054230 8.297231 8.560554 7.660156 6.287669 5.954649 7.102175 9.195394 9.615850 8.150620 5.682399 3.775982 1.356758 2.183416 0.000000 3.766806 4.598850 4.233012 7.867292 9.035165 9.136879 8.100272 6.766157 6.657802 8.036774 9.995004 10.158325 8.446455 5.998753 4.680050 2.247811 1.385950 2.232466 0.000000 3.078627 4.242404 2.780854 7.030794 8.256998 8.604512 7.822836 6.512127 6.073936 7.000378 9.083407 9.641060 8.370341 6.045019 4.041747 2.478268 1.449798 3.581552 2.524369 0.000000 3.773649 4.284037 4.572994 7.872875 9.037006 9.127260 8.079799 6.745516 6.652550 8.052377 10.002748 10.147603 8.417109 5.965299 4.682147 2.244479 2.229471 1.383653 1.401272 3.639051 0.000000 3.158671 2.925281 4.316380 7.086564 8.293746 8.589641 7.762163 6.452279 6.081278 7.104013 9.146356 9.620668 8.272887 5.935326 4.088304 2.496171 3.587253 1.446806 3.629363 4.923893 2.498804 0.000000 5.095248 5.978108 5.421724 8.838386 9.921224 9.890536 8.769888 7.514870 7.583137 9.095322 10.912347 10.862428 8.984305 6.655699 5.831569 3.621175 2.546792 3.561662 1.394838 3.183321 2.434911 4.888225 0.000000 3.098155 4.163758 2.481718 7.527637 8.806247 9.291099 8.618543 7.305606 6.706785 7.345189 9.553060 10.339187 9.242802 6.936575 4.541449 2.833234 2.102938 4.026326 3.244563 1.097278 4.252300 5.285093 3.925611 0.000000 4.149972 5.303052 3.866050 7.741880 8.887687 9.112701 8.250620 6.996689 6.728010 7.805077 9.746120 10.109579 8.690405 6.436261 4.911700 3.352276 2.081432 4.245512 2.617152 1.095437 3.953253 5.661546 2.753514 1.788545 0.000000 2.990510 4.199091 2.627668 6.067143 7.264454 7.637143 6.925167 5.653784 5.165771 6.053044 8.072367 8.663681 7.521985 5.295768 3.337075 2.774208 2.093603 3.956527 3.217265 1.099039 4.190658 5.168055 3.921423 1.788621 1.789972 0.000000 5.100549 5.475646 5.953239 8.839112 9.914997 9.863007 8.722422 7.468262 7.564741 9.114057 10.916943 10.832510 8.919547 6.586098 5.827190 3.613962 3.562858 2.534394 2.442038 4.910954 1.394124 3.123983 2.855711 5.549040 5.046750 5.480053 0.000000 3.741954 3.562607 4.935363 6.657431 7.760069 7.930320 7.048952 5.807517 5.598695 6.811639 8.650264 8.921042 7.486939 5.253010 3.980258 3.119802 4.111376 2.096309 4.036126 5.423776 2.871260 1.099776 5.200447 5.943626 6.107350 5.516575 3.258801 0.000000 4.025794 3.691610 5.114875 8.162155 9.354523 9.627122 8.775745 7.487566 7.162028 8.167899 10.200619 10.642960 9.238312 6.926686 5.181818 3.267547 4.218720 2.091721 4.035226 5.607488 2.768361 1.098854 5.163431 5.892123 6.266060 6.005074 3.016638 1.798112 0.000000 2.681787 2.087078 3.838018 6.717713 7.977690 8.440450 7.770353 6.468330 5.879723 6.583782 8.742153 9.484974 8.402618 6.125241 3.800073 2.608209 3.907191 2.077177 4.291374 5.072880 3.371840 1.094233 5.637581 5.274997 5.955397 5.215094 4.170005 1.785236 1.790761 0.000000 6.119273 6.861431 6.604793 9.695440 10.715175 10.561600 9.352082 8.154227 8.379148 10.033969 11.745143 11.494371 9.443920 7.199696 6.764920 4.565924 3.730457 4.112672 2.378563 4.550410 2.755518 5.209410 1.391590 5.273530 4.137536 5.248640 2.437025 5.399733 5.274985 6.125918 0.000000 5.509111 6.508334 5.613213 9.085166 10.144222 10.120809 9.033380 7.817561 7.874757 9.329721 11.112566 11.074305 9.247341 7.000281 6.199099 4.184319 2.911004 4.408505 2.177297 3.026912 3.432185 5.801697 1.090552 3.731277 2.258532 3.762974 3.946223 6.137979 6.142153 6.455225 2.164651 0.000000 6.123099 6.653663 6.827810 9.696546 10.712955 10.549338 9.330544 8.133626 8.371710 10.043259 11.747890 11.480783 9.413809 7.168557 6.764243 4.564889 4.121098 3.721326 2.764800 5.253467 2.375579 4.494554 2.440191 5.949237 5.092100 5.896616 1.391249 4.592574 4.382229 5.519630 1.404472 3.430281 0.000000 5.507214 5.664011 6.484311 9.075009 10.122403 10.063055 8.942377 7.728438 7.832508 9.350113 11.109192 11.012502 9.127479 6.874018 6.180464 4.163937 4.400469 2.886326 3.435110 5.809941 2.173355 2.942456 3.946376 6.401047 6.049774 6.317584 1.090679 2.938020 2.588699 4.023574 3.431361 5.036883 2.169588 0.000000 7.137454 7.920719 7.548332 10.536789 11.501579 11.271527 10.026466 8.893066 9.208673 10.919605 12.542851 12.164753 10.035642 7.907615 7.714446 5.601878 4.664245 5.202585 3.372260 5.293476 3.846813 6.291423 2.146638 6.003833 4.698450 5.989889 3.415415 6.448789 6.320309 7.216522 1.091456 2.483979 2.159501 4.320716 0.000000 7.142883 7.601916 7.889720 10.537455 11.496706 11.249951 9.989701 8.858498 9.195608 10.933614 12.546168 12.140752 9.984260 7.856331 7.712565 5.600110 5.210885 4.654711 3.856012 6.336737 3.371075 5.231115 3.418006 7.028341 6.130734 6.970530 2.148407 5.232546 4.976499 6.296238 2.159966 4.317212 1.091425 2.494959 2.472964 0.000000 C15H17BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.8893699999999 AuxInfo=1/0/N:20,22,6,5,7,31,33,4,8,23,27,9,19,21,16,1,15,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2/rA:36nB4HHC3C3C3C3C3C3HHHHHI2C3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s6;s7;s8;s1s9;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-.7717,-2.3923,.0973;-.6526,-2.9844,1.1452;-.6831,-3.0386,-.9208;4.5419,-.3043,-.0387;5.7381,.4204,-.0601;5.7143,1.8159,-.0575;4.4957,2.4957,-.0336;3.2925,1.7823,-.012;3.3476,.3977,-.0153;4.553,-1.3973,-.0406;6.6936,-.1104,-.0788;6.6513,2.3772,-.0742;4.4789,3.5888,-.0316;2.3347,2.3091,.0068;1.1933,-.8827,.0251;-1.8724,-1.27,.0662;-2.4082,-.7257,-1.0554;-2.4088,-.6129,1.1251;-3.2723,.3041,-.7182;-2.0308,-1.1089,-2.4018;-3.2684,.3764,.6812;-2.0501,-.8088,2.5129;-4.0518,1.1723,-1.4825;-2.2929,-2.1574,-2.5914;-2.5605,-.4683,-3.1153;-.9472,-.9806,-2.5332;-4.0322,1.318,1.3695;-1.4383,.0338,2.867;-2.9599,-.8894,3.1239;-1.4682,-1.7313,2.6012;-4.8172,2.1109,-.7971;-4.0648,1.1263,-2.572;-4.8077,2.1842,.6054;-4.0192,1.377,2.4585;-5.4372,2.8078,-1.3639;-5.419,2.9375,1.1056; 0.5527030 0.1327075 0.1236270 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 374 374 374 374 374 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1013.18580401961 -1013.18580402 1 0.7881 8.208384647490e+02 -5.295619458382e+03 1.956709733803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145425086 LenY= 3145277956 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. 0.7881 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 10946 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.34D-14 1.00D-09 XBig12= 3.85D+02 1.06D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.34D-14 1.00D-09 XBig12= 3.14D+01 1.15D+00. 108 vectors produced by pass 2 Test12= 4.34D-14 1.00D-09 XBig12= 1.50D+00 2.26D-01. 108 vectors produced by pass 3 Test12= 4.34D-14 1.00D-09 XBig12= 3.14D-02 2.73D-02. 108 vectors produced by pass 4 Test12= 4.34D-14 1.00D-09 XBig12= 4.72D-04 2.24D-03. 108 vectors produced by pass 5 Test12= 4.34D-14 1.00D-09 XBig12= 4.51D-06 1.66D-04. 107 vectors produced by pass 6 Test12= 4.34D-14 1.00D-09 XBig12= 3.82D-08 1.39D-05. 74 vectors produced by pass 7 Test12= 4.34D-14 1.00D-09 XBig12= 3.13D-10 1.29D-06. 16 vectors produced by pass 8 Test12= 4.34D-14 1.00D-09 XBig12= 2.43D-12 1.28D-07. 3 vectors produced by pass 9 Test12= 4.34D-14 1.00D-09 XBig12= 2.08D-14 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 848 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.011 -4.235 220.642 -0.029 0.822 168.688 320.123 -15.024 260.074 0.464 1.316 207.700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B H H C C C C C C H H H H H I C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.05504 -0.00399 -0.00389 -0.00501 0.03599 -0.00865 0.03743 -0.00196 0.48713 0.00579 0.00139 0.00069 0.00144 0.00593 0.00046 -0.00998 0.01752 0.01872 -0.00285 -0.00217 -0.00304 -0.00227 0.00106 0.00059 0.00002 0.00063 0.00109 0.00069 0.00045 0.00011 0.00066 -0.00015 0.00068 -0.00015 -0.00013 -0.00013 78.94566 -17.83931 -17.38572 -5.63757 40.45988 -9.72767 42.08308 -2.20742 547.62531 25.86897 6.21537 3.08601 6.43697 26.50899 0.41217 -11.21512 5.66198 6.04807 -3.20611 -2.44234 -3.41387 -2.54962 1.19619 2.65031 0.08285 2.80034 1.22133 3.09080 1.99771 0.50793 0.74492 -0.65577 0.76523 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-0.003 0.9998 0.9935 -0.112 -0.0186 0.1121 0.9937 9.0E-4 -0.0761 -0.0042 0.0803 -10.215 -0.565 10.78 -3.645 -0.202 3.847 -3.407 -0.189 3.596 8 C 13 -0.5155 0.8568 0.011 0.0189 -0.0015 0.9998 0.8567 0.5156 -0.0155 -0.3895 -0.2697 0.6592 -52.269 -36.189 88.458 -18.651 -12.913 31.564 -17.435 -12.071 29.506 9 C 13 0.0268 0.0074 0.9996 0.6857 0.7275 -0.0238 0.7274 -0.6861 -0.0144 -0.008 -0.0068 0.0148 -4.294 -3.625 7.919 -1.532 -1.293 2.826 -1.432 -1.209 2.641 10 H 1 0.3028 0.9531 -0.003 0.0185 -0.0028 0.9998 0.9529 -0.3028 -0.0184 -0.0035 -0.0034 0.0068 -1.844 -1.803 3.647 -0.658 -0.643 1.301 -0.615 -0.601 1.216 11 H 1 0.0172 -0.0024 0.9998 0.8493 0.5278 -0.0134 -0.5277 0.8494 0.0112 -0.0019 5.0E-4 0.0014 -0.999 0.258 0.741 -0.356 0.092 0.264 -0.333 0.086 0.247 12 H 1 0.9827 -0.1847 -0.0108 0.011 0.0 0.9999 0.1847 0.9828 -0.0021 -0.0035 -0.0034 0.0069 -1.851 -1.838 3.688 -0.66 -0.656 1.316 -0.617 -0.613 1.23 13 H 1 0.0305 0.0015 0.9995 0.9601 0.278 -0.0298 -0.2779 0.9606 0.007 -0.0081 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Gaussian 16 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C15H17BIN2)] 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 0 345.8893699999999 AuxInfo=1/0/N:20,22,6,5,7,31,33,4,8,23,27,9,19,21,16,1,15,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2/rA:36nB4HHC3C3C3C3C3C3HHHHHI2C3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s6;s7;s8;s1s9;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-.7666,-2.4056,.1016;-.6461,-2.9964,1.1501;-.6763,-3.0527,-.9159;4.542,-.305,-.0361;5.7365,.4226,-.0581;5.7094,1.818,-.0569;4.4891,2.4949,-.0338;3.2876,1.7787,-.0116;3.346,.3942,-.0135;4.5558,-1.3979,-.0368;6.6932,-.106,-.0762;6.645,2.3815,-.0741;4.4697,3.588,-.033;2.3286,2.3032,.0066;1.1948,-.8914,.028;-1.8699,-1.2859,.0692;-2.407,-.7441,-1.053;-2.408,-.629,1.1273;-3.2736,.284,-.7169;-2.0285,-1.1278,-2.3989;-3.2699,.3578,.6824;-2.0489,-.8226,2.5154;-4.0551,1.1495,-1.4822;-2.2881,-2.1771,-2.5875;-2.5597,-.4892,-3.1132;-.9452,-.997,-2.5304;-4.0361,1.2982,1.3696;-1.4393,.0218,2.8688;-2.9586,-.9048,3.1264;-1.4649,-1.7436,2.6048;-4.8228,2.087,-.7978;-4.0679,1.1023,-2.5716;-4.8136,2.1618,.6046;-4.0233,1.3583,2.4586;-5.4444,2.7818,-1.3654;-5.4267,2.9141,1.1039; chk=e2_PhI_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 36 11 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 0 0 1 1 1 1 1 5 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e2_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 962 A 846 A 846 1316 962 76 75 1504.9111069034 36 36 36 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 -0.0256510940 0.000000 1.209469 0.000000 1.209128 2.066919 0.000000 5.710771 5.963863 5.962811 0.000000 7.093215 7.340741 7.344191 1.398752 0.000000 7.733200 8.063995 8.077059 2.422890 1.395721 0.000000 7.187185 7.610940 7.631202 2.800374 2.418853 1.395585 0.000000 5.827324 6.294851 6.314471 2.432270 2.799656 2.422511 1.398949 0.000000 4.976539 5.365389 5.373538 1.385587 2.391014 2.759442 2.391611 1.385696 0.000000 5.418658 5.569877 5.557504 1.092982 2.169940 3.416643 3.893340 3.420454 2.162330 0.000000 7.808250 7.982767 7.981151 2.160760 1.093207 2.161048 3.409437 3.892862 3.384951 2.497889 0.000000 8.824922 9.142278 9.156485 3.411943 2.159442 1.092348 2.159238 3.411665 3.851790 4.318608 2.487958 0.000000 7.959894 8.421701 8.447448 3.893659 3.409570 2.161050 1.093285 2.161323 3.385717 4.986625 4.311766 2.487828 0.000000 5.635787 6.184014 6.210140 3.421099 3.892889 3.416022 2.169407 1.093244 2.163285 4.319758 4.986096 4.317894 2.497311 0.000000 2.479003 3.013175 3.010536 3.398792 4.728676 5.265863 4.724714 3.392719 2.506430 3.399509 5.555203 6.358210 5.549152 3.389862 0.000000 1.572325 2.364648 2.348712 6.487431 7.796959 8.191250 7.398839 5.999895 5.480524 6.427548 8.645314 9.272279 7.997271 5.523891 3.090330 0.000000 2.604754 3.609280 2.888517 7.036732 8.286523 8.569228 7.686719 6.314827 5.955960 7.066806 9.174703 9.626320 8.191191 5.730103 3.763398 1.356972 0.000000 2.627359 2.951126 3.612161 7.054230 8.297231 8.560554 7.660156 6.287669 5.954649 7.102175 9.195394 9.615850 8.150620 5.682399 3.775982 1.356758 2.183416 0.000000 3.766806 4.598850 4.233012 7.867292 9.035165 9.136879 8.100272 6.766157 6.657802 8.036774 9.995004 10.158325 8.446455 5.998753 4.680050 2.247811 1.385950 2.232466 0.000000 3.078627 4.242404 2.780854 7.030794 8.256998 8.604512 7.822836 6.512127 6.073936 7.000378 9.083407 9.641060 8.370341 6.045019 4.041747 2.478268 1.449798 3.581552 2.524369 0.000000 3.773649 4.284037 4.572994 7.872875 9.037006 9.127260 8.079799 6.745516 6.652550 8.052377 10.002748 10.147603 8.417109 5.965299 4.682147 2.244479 2.229471 1.383653 1.401272 3.639051 0.000000 3.158671 2.925281 4.316380 7.086564 8.293746 8.589641 7.762163 6.452279 6.081278 7.104013 9.146356 9.620668 8.272887 5.935326 4.088304 2.496171 3.587253 1.446806 3.629363 4.923893 2.498804 0.000000 5.095248 5.978108 5.421724 8.838386 9.921224 9.890536 8.769888 7.514870 7.583137 9.095322 10.912347 10.862428 8.984305 6.655699 5.831569 3.621175 2.546792 3.561662 1.394838 3.183321 2.434911 4.888225 0.000000 3.098155 4.163758 2.481718 7.527637 8.806247 9.291099 8.618543 7.305606 6.706785 7.345189 9.553060 10.339187 9.242802 6.936575 4.541449 2.833234 2.102938 4.026326 3.244563 1.097278 4.252300 5.285093 3.925611 0.000000 4.149972 5.303052 3.866050 7.741880 8.887687 9.112701 8.250620 6.996689 6.728010 7.805077 9.746120 10.109579 8.690405 6.436261 4.911700 3.352276 2.081432 4.245512 2.617152 1.095437 3.953253 5.661546 2.753514 1.788545 0.000000 2.990510 4.199091 2.627668 6.067143 7.264454 7.637143 6.925167 5.653784 5.165771 6.053044 8.072367 8.663681 7.521985 5.295768 3.337075 2.774208 2.093603 3.956527 3.217265 1.099039 4.190658 5.168055 3.921423 1.788621 1.789972 0.000000 5.100549 5.475646 5.953239 8.839112 9.914997 9.863007 8.722422 7.468262 7.564741 9.114057 10.916943 10.832510 8.919547 6.586098 5.827190 3.613962 3.562858 2.534394 2.442038 4.910954 1.394124 3.123983 2.855711 5.549040 5.046750 5.480053 0.000000 3.741954 3.562607 4.935363 6.657431 7.760069 7.930320 7.048952 5.807517 5.598695 6.811639 8.650264 8.921042 7.486939 5.253010 3.980258 3.119802 4.111376 2.096309 4.036126 5.423776 2.871260 1.099776 5.200447 5.943626 6.107350 5.516575 3.258801 0.000000 4.025794 3.691610 5.114875 8.162155 9.354523 9.627122 8.775745 7.487566 7.162028 8.167899 10.200619 10.642960 9.238312 6.926686 5.181818 3.267547 4.218720 2.091721 4.035226 5.607488 2.768361 1.098854 5.163431 5.892123 6.266060 6.005074 3.016638 1.798112 0.000000 2.681787 2.087078 3.838018 6.717713 7.977690 8.440450 7.770353 6.468330 5.879723 6.583782 8.742153 9.484974 8.402618 6.125241 3.800073 2.608209 3.907191 2.077177 4.291374 5.072880 3.371840 1.094233 5.637581 5.274997 5.955397 5.215094 4.170005 1.785236 1.790761 0.000000 6.119273 6.861431 6.604793 9.695440 10.715175 10.561600 9.352082 8.154227 8.379148 10.033969 11.745143 11.494371 9.443920 7.199696 6.764920 4.565924 3.730457 4.112672 2.378563 4.550410 2.755518 5.209410 1.391590 5.273530 4.137536 5.248640 2.437025 5.399733 5.274985 6.125918 0.000000 5.509111 6.508334 5.613213 9.085166 10.144222 10.120809 9.033380 7.817561 7.874757 9.329721 11.112566 11.074305 9.247341 7.000281 6.199099 4.184319 2.911004 4.408505 2.177297 3.026912 3.432185 5.801697 1.090552 3.731277 2.258532 3.762974 3.946223 6.137979 6.142153 6.455225 2.164651 0.000000 6.123099 6.653663 6.827810 9.696546 10.712955 10.549338 9.330544 8.133626 8.371710 10.043259 11.747890 11.480783 9.413809 7.168557 6.764243 4.564889 4.121098 3.721326 2.764800 5.253467 2.375579 4.494554 2.440191 5.949237 5.092100 5.896616 1.391249 4.592574 4.382229 5.519630 1.404472 3.430281 0.000000 5.507214 5.664011 6.484311 9.075009 10.122403 10.063055 8.942377 7.728438 7.832508 9.350113 11.109192 11.012502 9.127479 6.874018 6.180464 4.163937 4.400469 2.886326 3.435110 5.809941 2.173355 2.942456 3.946376 6.401047 6.049774 6.317584 1.090679 2.938020 2.588699 4.023574 3.431361 5.036883 2.169588 0.000000 7.137454 7.920719 7.548332 10.536789 11.501579 11.271527 10.026466 8.893066 9.208673 10.919605 12.542851 12.164753 10.035642 7.907615 7.714446 5.601878 4.664245 5.202585 3.372260 5.293476 3.846813 6.291423 2.146638 6.003833 4.698450 5.989889 3.415415 6.448789 6.320309 7.216522 1.091456 2.483979 2.159501 4.320716 0.000000 7.142883 7.601916 7.889720 10.537455 11.496706 11.249951 9.989701 8.858498 9.195608 10.933614 12.546168 12.140752 9.984260 7.856331 7.712565 5.600110 5.210885 4.654711 3.856012 6.336737 3.371075 5.231115 3.418006 7.028341 6.130734 6.970530 2.148407 5.232546 4.976499 6.296238 2.159966 4.317212 1.091425 2.494959 2.472964 0.000000 C15H17BIN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.8893699999999 AuxInfo=1/0/N:20,22,6,5,7,31,33,4,8,23,27,9,19,21,16,1,15,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2/rA:36nB4HHC3C3C3C3C3C3HHHHHI2C3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s5;s6;s7;s4s8;s4;s5;s6;s7;s8;s1s9;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-.7717,-2.3923,.0973;-.6526,-2.9844,1.1452;-.6831,-3.0386,-.9208;4.5419,-.3043,-.0387;5.7381,.4204,-.0601;5.7143,1.8159,-.0575;4.4957,2.4957,-.0336;3.2925,1.7823,-.012;3.3476,.3977,-.0153;4.553,-1.3973,-.0406;6.6936,-.1104,-.0788;6.6513,2.3772,-.0742;4.4789,3.5888,-.0316;2.3347,2.3091,.0068;1.1933,-.8827,.0251;-1.8724,-1.27,.0662;-2.4082,-.7257,-1.0554;-2.4088,-.6129,1.1251;-3.2723,.3041,-.7182;-2.0308,-1.1089,-2.4018;-3.2684,.3764,.6812;-2.0501,-.8088,2.5129;-4.0518,1.1723,-1.4825;-2.2929,-2.1574,-2.5914;-2.5605,-.4683,-3.1153;-.9472,-.9806,-2.5332;-4.0322,1.318,1.3695;-1.4383,.0338,2.867;-2.9599,-.8894,3.1239;-1.4682,-1.7313,2.6012;-4.8172,2.1109,-.7971;-4.0648,1.1263,-2.572;-4.8077,2.1842,.6054;-4.0192,1.377,2.4585;-5.4372,2.8078,-1.3639;-5.419,2.9375,1.1056; 0.5527030 0.1327075 0.1236270 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 924 924 924 924 924 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1013.59274056525 -1013.77020108858 -0.177460523330 -1013.95369426392 -0.183493175333 -1013.95391515660 -0.000220892682 -1013.95397348864 -0.000058332045 -1013.95398472517 -0.000011236526 -1013.95398528187 -0.000000556705 -1013.95398540351 -0.000000121634 -1013.95398544365 -0.000000040147 -1013.95398546207 -0.000000018419 -1013.95398547431 -0.000000012240 -1013.95398548035 -0.000000006035 -1013.95398548306 -0.000000002716 -1013.95398548349 -0.000000000425 -1013.95398548355 -0.000000000060 -1013.95398548359 -0.000000000042 -1013.95398548 16 0.7886 8.255982182389e+02 -5.302003424618e+03 1.957565765086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143856524 LenY= 3142930118 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. 0.7886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B H H C C C C C C H H H H H I C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 13 13 13 13 13 1 1 1 1 1 127 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.02618 -0.00425 -0.00414 0.00102 0.02680 -0.00377 0.02807 0.00352 0.33787 0.00569 0.00177 0.00068 0.00182 0.00585 0.00155 -0.00700 0.00845 0.00910 -0.00190 -0.00144 -0.00195 -0.00148 0.00016 0.00059 0.00002 0.00060 0.00017 0.00072 0.00046 0.00011 -0.00013 -0.00014 -0.00010 -0.00014 -0.00014 -0.00014 37.54474 -19.01084 -18.49776 1.14981 30.12752 -4.24075 31.56032 3.95865 379.82908 25.42921 7.91341 3.04568 8.15443 26.13569 1.39496 -7.87119 2.73144 2.94030 -2.13146 -1.62299 -2.19499 -1.66698 0.18129 2.65830 0.08664 2.69801 0.19377 3.23752 2.04234 0.49162 -0.14179 -0.63711 -0.11099 -0.63149 -0.61897 -0.63004 13.39690 -6.78354 -6.60046 0.41028 10.75025 -1.51321 11.26151 1.41255 135.53246 9.07377 2.82370 1.08678 2.90970 9.32586 0.49776 -2.80864 0.97465 1.04917 -0.76056 -0.57912 -0.78323 -0.59482 0.06469 0.94855 0.03092 0.96272 0.06914 1.15523 0.72876 0.17542 -0.05059 -0.22734 -0.03960 -0.22533 -0.22086 -0.22481 12.52358 -6.34133 -6.17019 0.38354 10.04946 -1.41456 10.52739 1.32046 126.69734 8.48227 2.63963 1.01593 2.72002 8.71793 0.46531 -2.62555 0.91111 0.98078 -0.71098 -0.54137 -0.73217 -0.55604 0.06047 0.88671 0.02890 0.89996 0.06464 1.07992 0.68125 0.16399 -0.04730 -0.21252 -0.03702 -0.21064 -0.20647 -0.21016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.088740 -0.002045 -0.002031 0.071168 0.014818 0.023980 0.008887 -0.005467 0.405789 0.004289 0.005555 0.000913 -0.002908 -0.005094 -0.029917 -0.037978 0.034814 0.037521 -0.001732 -0.000411 -0.002184 -0.000175 0.005430 -0.000619 -0.000422 -0.000719 0.005445 -0.000272 -0.000394 -0.000949 0.004548 -0.000059 0.004801 -0.000065 0.000254 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2025-06-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1013.9539855 S2=0.78864 S2-1=0. S2A=0.750622 RMSD=4.420e-09 Dipole=-2.5267275,0.9481936,-0.0259646 Quadrupole=4.8968574,-7.4813939,2.5845365,-2.9155948,0.1305246,0.7594073 PG=C01 [X(C15H17B1I1N2)] 0 -0.7665627823 -2.4056154833 0.101561652 0 -0.6461392048 -2.9963537311 1.1500561364 0 -0.6763231407 -3.0526624051 -0.9158756869 0 4.5420453175 -0.3049867649 -0.0360920846 0 5.7364721673 0.4225897829 -0.0580756111 0 5.7093873107 1.8180474651 -0.0569376723 0 4.4891361044 2.4948868792 -0.0338478723 0 3.2876192133 1.7787008877 -0.0116435533 0 3.3460425858 0.3942387028 -0.0134577501 0 4.5557659116 -1.3978820077 -0.0367900777 0 6.693245915 -0.1059535268 -0.0761523548 0 6.6450215717 2.3815357978 -0.0740856467 0 4.4696954126 3.5879988544 -0.0329863963 0 2.328590984 2.3032157781 0.0065650693 0 1.1948294589 -0.8913561246 0.0279849807 0 -1.8699324807 -1.2859138311 0.0691836828 0 -2.4069567991 -0.7440639706 -1.0530363262 0 -2.4080332593 -0.6290013661 1.1273454322 0 -3.2735747429 0.2839647951 -0.7168982246 0 -2.0284993823 -1.1277524777 -2.3989441656 0 -3.2699108773 0.3577650896 0.6824241403 0 -2.0489425211 -0.8226163633 2.5154426231 0 -4.0550658302 1.1495409064 -1.4821573784 0 -2.2880875036 -2.1770684394 -2.5875443449 0 -2.5596774543 -0.4892091845 -3.1131535067 0 -0.9452093423 -0.9969950106 -2.5303628162 0 -4.0360510044 1.2981761483 1.3696196977 0 -1.4392939757 0.0217764604 2.8687655078 0 -2.9586105919 -0.9047893178 3.1263703509 0 -1.4649304505 -1.7436463545 2.6047718036 0 -4.8227592654 2.0870283447 -0.797842508 0 -4.0678796393 1.1023394119 -2.5716121216 0 -4.8135756996 2.1617657807 0.6046091949 0 -4.0233404219 1.3583382767 2.4585634924 0 -5.4443705334 2.7817980754 -1.3654424376 0 -5.4267040496 2.9140779221 1.1039177717