Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 74 75 333 (5D, 7F) def2SVP 84 84 C1[X(C12H11BIN4O)] C1[X(C12H11BIN4O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 353.87007 0 2 AuxInfo=1/0/N:2,3,10,11,12,1,15,6,8,29,30,16;21,20,22,19,17,18,28/E:(1,2)(3,4)(8,9)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:30nC3C3C3HHNHNHC3C3C3HHBO1C3C3C3C3C3C3HHHHHIN2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s12;;s17;s18;s19;s20;s17s21;s17;s19;s20;s21;s22;s18;s10s15;s11s15;/rC:2.5527,-1.5957,.3686;1.9627,-3.6267,-.4746;3.2369,-3.7261,-.0505;1.3173,-4.4054,-.8781;3.8782,-4.6059,-.0256;1.6148,-2.2614,-.5455;.6435,-2.0278,-.3726;3.7389,-2.4296,.1578;4.4699,-2.2896,.8434;1.9421,2.129,-.2224;4.307,1.7587,.2772;3.2619,2.7149,-.0791;1.1263,2.8427,-.4362;5.3057,2.2078,.4427;2.7945,-.0243,.1848;3.4799,3.9418,-.2182;-4.0035,1.194,-.0632;-3.1384,.0983,.0338;-3.685,-1.1816,.18;-5.0677,-1.3616,.2281;-5.9243,-.2654,.1308;-5.3861,1.0129,-.015;-3.592,2.2001,-.1777;-3.023,-2.0479,.2574;-5.4774,-2.3687,.3427;-7.0072,-.4068,.1685;-6.0472,1.8801,-.0923;-1.0199,.3766,-.0395;1.6776,.8535,-.0946;4.1284,.4813,.4151; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=19_a_PhI.log chk=19_a_PhI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=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 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 16 12 12 12 12 12 12 1 1 1 1 1 127 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 0 0 0 0 0 0 0 1 1 1 1 1 5 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 15 15 17 17 17 18 18 19 19 20 20 21 21 22 28 6 8 15 3 4 6 5 8 7 9 12 13 29 12 14 30 16 29 30 18 22 23 19 28 20 24 21 25 22 26 27 29 1.4692 1.4652 1.6004 1.3466 1.0889 1.4107 1.0891 1.4059 1.0139 1.0119 1.4511 1.1049 1.3089 1.4607 1.1075 1.2972 1.2538 1.4477 1.4449 1.3994 1.3952 1.093 1.3994 2.138 1.3952 1.093 1.3946 1.0933 1.3946 1.0928 1.0933 2.7399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 12 12 14 10 10 11 1 1 29 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 10 10 15 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 29 29 30 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 13 29 29 14 30 30 11 16 16 29 30 30 22 23 23 19 28 28 20 24 24 21 25 25 22 26 26 21 27 27 15 28 28 15 99.7524 118.0268 114.832 128.6653 108.7016 121.8226 128.6162 108.4513 122.094 104.4681 113.6429 116.7858 104.8944 114.1149 119.071 115.4599 124.5864 119.9439 114.5938 124.8952 120.5071 114.2335 122.841 122.9051 120.061 117.6891 122.0577 120.566 119.6876 119.7464 118.8099 120.5472 120.6428 120.5757 119.714 119.7103 120.3283 119.5925 120.0792 119.3835 120.3074 120.309 120.3364 119.5922 120.0713 116.9875 111.7475 130.5513 117.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 18 18 28 28 29 29 4 4 -1 -2 182.6347 estimate D2E/DX2|estimate D2E/DX2 180.4312 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 8 8 15 15 6 6 15 15 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 29 29 12 12 13 13 14 14 30 30 12 14 1 1 30 30 1 29 22 22 23 23 18 18 23 23 17 17 28 28 17 17 19 19 18 18 24 24 19 19 25 25 20 20 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 8 8 8 8 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 29 29 29 29 12 12 12 12 30 30 29 29 29 29 30 30 18 18 18 18 22 22 22 22 19 19 19 19 29 29 29 29 20 20 20 20 21 21 21 21 22 22 22 22 2 7 2 7 3 9 3 9 29 30 29 30 5 8 5 8 1 7 1 7 1 9 1 9 11 16 11 16 15 28 15 28 10 16 10 16 15 15 10 28 10 28 11 11 19 28 19 28 21 27 21 27 20 24 20 24 10 15 10 15 21 25 21 25 22 26 22 26 17 27 17 27 34.5975 162.9882 159.6423 -71.967 -34.8538 -166.9146 -162.074 65.8652 41.3898 -143.5445 158.6329 -26.3015 -0.0049 169.5248 -169.684 -0.1542 -22.6056 -149.062 166.8707 40.4143 22.9656 152.1319 -166.6829 -37.5166 176.7226 -1.6724 -2.1357 179.4694 -1.2034 170.1473 179.9863 -8.663 -176.7988 1.595 2.4882 -179.118 0.585 179.8324 179.4368 10.03 4.5928 -164.814 -179.2487 -4.288 -0.0025 -179.9811 -179.9994 0.022 0.0009 -179.9976 179.9978 -0.0007 0.0018 -179.9921 179.9804 -0.0135 -0.0222 169.0739 -179.2927 -10.1966 0.0005 179.9967 179.9943 -0.0095 -0.0021 179.9941 -179.9982 -0.002 0.0014 179.9999 -179.9948 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 353 A 333 A 594 353 1438.6247488587 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 40 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00254 0.00897 0.01008 0.01059 0.01187 0.01228 0.01537 0.01620 0.01711 0.01931 0.01993 0.02086 0.02129 0.02137 0.02145 0.02151 0.02157 0.02162 0.02175 0.02202 0.02222 0.02396 0.02459 0.02887 0.04218 0.04794 0.05065 0.05870 0.06739 0.13033 0.14837 0.15966 0.15995 0.16000 0.16002 0.16005 0.16008 0.16016 0.16047 0.16083 0.16556 0.19272 0.22005 0.22036 0.23403 0.23509 0.23749 0.24080 0.24913 0.24967 0.25173 0.25737 0.28674 0.29597 0.32829 0.33177 0.34340 0.34436 0.34440 0.34474 0.34497 0.34552 0.34918 0.34946 0.36900 0.37319 0.38151 0.41994 0.42051 0.43230 0.44636 0.45369 0.45748 0.46033 0.46258 0.46484 0.46666 0.48502 0.51256 0.62634 0.65634 0.68244 0.85956 -1.14324623e-08 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.53240 2.53277 2.98697 2.57678 2.05080 2.60058 2.05068 2.59565 1.93462 1.92719 2.76567 2.08167 2.47039 2.76904 2.08284 2.46229 2.34686 2.69451 2.69868 2.63970 2.63608 2.06386 2.63969 4.01058 2.63608 2.06386 2.63440 2.06429 2.63440 2.06359 2.06429 5.52197 1.84478 2.31357 2.12484 2.28309 1.85867 2.14142 2.28212 1.85269 2.14838 1.93129 2.13073 2.22117 1.93735 2.07621 2.26963 2.01839 2.16332 2.10148 2.01589 2.15830 2.10899 2.01585 2.13206 2.13527 2.10999 1.96640 2.20680 2.09110 2.09932 2.09276 2.09472 2.09423 2.09424 2.09110 2.09932 2.09276 2.10015 2.08597 2.09706 2.08915 2.09701 2.09701 2.10015 2.08597 2.09706 2.00770 2.06120 2.21428 2.01441 3.08173 3.14177 0.00004 3.14156 -3.14145 0.00006 0.00002 -3.14157 3.14153 -0.00006 -0.00006 3.14156 -3.14154 0.00008 -0.00012 3.14156 -3.14158 0.00010 -0.00009 3.14158 -3.14156 0.00011 -0.00008 3.14151 -3.14159 0.00000 3.14156 0.00026 -0.00009 -3.14139 0.00010 -3.14155 -3.14156 -0.00002 -3.14154 -0.00024 0.00008 3.14138 -0.00007 3.14155 3.14153 -0.00001 -0.00009 3.14156 -3.14154 0.00008 -0.00275 -3.14092 3.13500 -0.00318 0.00081 3.13951 -3.13695 0.00175 0.00273 -3.13507 3.14090 0.00311 1.58917 -1.55257 -1.58902 1.55242 -0.00077 -3.13946 3.13704 -0.00165 -0.00117 -3.13976 3.13751 -0.00109 0.00115 -3.13754 3.13974 0.00105 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00004 -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 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00027 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00007 -0.00007 -0.00001 -0.00006 0.00001 0.00001 -0.00000 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 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0.00001 0.00000 0.00001 0.00001 0.00001 2.53242 2.53276 2.98698 2.57678 2.05080 2.60058 2.05068 2.59566 1.93462 1.92718 2.76564 2.08166 2.47039 2.76902 2.08284 2.46229 2.34683 2.69450 2.69868 2.63969 2.63607 2.06385 2.63969 4.01058 2.63608 2.06385 2.63440 2.06429 2.63440 2.06359 2.06429 5.52242 1.84478 2.31353 2.12488 2.28313 1.85865 2.14140 2.28210 1.85272 2.14837 1.93130 2.13075 2.22113 1.93733 2.07627 2.26959 2.01839 2.16331 2.10149 2.01586 2.15832 2.10900 2.01585 2.13208 2.13526 2.10996 1.96643 2.20680 2.09108 2.09932 2.09278 2.09474 2.09422 2.09422 2.09108 2.09932 2.09278 2.10015 2.08598 2.09706 2.08916 2.09701 2.09701 2.10015 2.08598 2.09706 2.00771 2.06128 2.21420 2.01439 3.08161 3.14158 0.00004 3.14156 -3.14153 -0.00002 -0.00001 -3.14158 3.14157 -0.00000 0.00004 -3.14158 -3.14153 0.00003 -0.00005 3.14156 -3.14156 0.00005 -0.00006 -3.14157 -3.14158 0.00009 -0.00003 3.14154 3.14158 -0.00003 3.14157 0.00009 -0.00005 -3.14153 0.00000 -3.14153 3.14157 0.00004 3.14157 -0.00014 0.00007 3.14156 -0.00005 -3.14154 3.14158 -0.00008 0.00002 3.14154 -3.14156 0.00001 -0.00271 -3.14097 3.13505 -0.00321 0.00078 3.13948 -3.13700 0.00170 0.00272 -3.13506 3.14097 0.00320 1.58926 -1.55226 -1.58910 1.55257 -0.00078 -3.13948 3.13701 -0.00169 -0.00115 -3.13975 3.13753 -0.00107 0.00115 -3.13753 3.13975 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001254 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.887592e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 15 15 17 17 17 18 18 19 19 20 20 21 21 22 28 6 8 15 3 4 6 5 8 7 9 12 13 29 12 14 30 16 29 30 18 22 23 19 28 20 24 21 25 22 26 27 29 1.3401 1.3403 1.5806 1.3636 1.0852 1.3762 1.0852 1.3736 1.0238 1.0198 1.4635 1.1016 1.3073 1.4653 1.1022 1.303 1.2419 1.4259 1.4281 1.3969 1.395 1.0921 1.3969 2.1223 1.395 1.0921 1.3941 1.0924 1.3941 1.092 1.0924 2.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 12 12 14 10 10 11 1 1 29 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 10 10 15 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 29 29 30 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 13 29 29 14 30 30 11 16 16 29 30 30 22 23 23 19 28 28 20 24 24 21 25 25 22 26 26 21 27 27 15 28 28 15 105.698 132.5578 121.7442 130.8116 106.4941 122.6942 130.7556 106.1512 123.0933 110.6549 122.0817 127.2634 111.0018 118.958 130.0401 115.645 123.9489 120.4061 115.5022 123.6616 120.8362 115.4996 122.1583 122.3422 120.8934 112.6665 126.4401 119.8112 120.2819 119.9065 120.0185 119.9903 119.9909 119.8111 120.2821 119.9065 120.3298 119.5175 120.1524 119.6997 120.15 120.1501 120.3295 119.5174 120.1528 115.0328 118.0983 126.8689 115.4171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 18 28 29 4 -1 176.57 -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 8 8 15 15 6 6 15 15 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 29 29 12 12 13 13 14 14 30 30 12 14 1 1 30 30 1 29 22 22 23 23 18 18 23 23 17 17 28 28 17 17 19 19 18 18 24 24 19 19 25 25 20 20 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 8 8 8 8 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 29 29 29 29 12 12 12 12 30 30 29 29 29 29 30 30 18 18 18 18 22 22 22 22 19 19 19 19 29 29 29 29 20 20 20 20 21 21 21 21 22 22 22 2 7 2 7 3 9 3 9 29 30 29 30 5 8 5 8 1 7 1 7 1 9 1 9 11 16 11 16 15 28 15 28 10 16 10 16 15 15 10 28 10 28 11 11 19 28 19 28 21 27 21 27 20 24 20 24 10 15 10 15 21 25 21 25 22 26 22 26 17 27 17 0.0024 179.9979 -179.992 0.0035 0.0014 -179.9986 179.9966 -0.0034 -0.0034 -180.0019 -179.9971 0.0044 -0.0071 179.9982 -179.9994 0.0058 -0.0053 -180.0005 -179.9984 0.0064 -0.0046 179.9953 180.0001 0.0 179.9982 0.0149 -0.0053 -179.9885 0.0055 -179.9973 180.0019 -0.0009 180.0029 -0.0138 0.0044 179.9877 -0.004 -180.0024 179.9966 -0.0003 -0.0052 179.9979 -179.9972 0.0044 -0.1575 -179.9616 179.6221 -0.182 0.0462 179.8808 -179.7342 0.1004 0.1563 -179.6262 179.9605 0.1779 91.0528 -88.956 -91.0443 88.9469 -0.044 -179.878 179.7394 -0.0946 -0.0669 -179.8951 179.766 -0.0622 0.0658 -179.7677 179.894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0173607579 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 0 353.87007 AuxInfo=1/0/N:2,3,10,11,12,1,15,6,8,29,30,16;21,20,22,19,17,18,28/E:(1,2)(3,4)(8,9)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:30nC3C3C3HHNHNHC3C3C3HHBO1C3C3C3C3C3C3HHHHHIN2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s12;;s17;s18;s19;s20;s17s21;s17;s19;s20;s21;s22;s18;s10s15;s11s15;/rC:2.5527,-1.5957,.3686;1.9627,-3.6267,-.4746;3.2368,-3.7261,-.0505;1.3173,-4.4054,-.8781;3.8782,-4.6059,-.0256;1.6148,-2.2614,-.5456;.6435,-2.0278,-.3726;3.7389,-2.4296,.1577;4.4699,-2.2896,.8434;1.9421,2.129,-.2224;4.307,1.7587,.2773;3.2619,2.7149,-.0791;1.1263,2.8427,-.4362;5.3057,2.2078,.4427;2.7945,-.0243,.1848;3.4799,3.9418,-.2182;-4.0035,1.194,-.0632;-3.1384,.0983,.0338;-3.685,-1.1816,.1801;-5.0677,-1.3616,.2281;-5.9243,-.2654,.1308;-5.386,1.0129,-.015;-3.592,2.2001,-.1778;-3.023,-2.0479,.2574;-5.4774,-2.3687,.3427;-7.0073,-.4068,.1685;-6.0472,1.8801,-.0923;-1.0199,.3766,-.0395;1.6776,.8535,-.0946;4.1283,.4812,.4151; 0.000000 2.276863 0.000000 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8.722326 10.308352 2.420131 2.811216 2.419988 1.394588 0.000000 8.365153 8.702920 9.839363 8.662377 10.835006 7.746911 6.762296 9.754250 10.429852 7.415599 9.726068 8.814079 6.777596 10.768081 8.248450 9.339442 1.395188 2.427056 2.783384 2.407990 1.394622 0.000000 7.243243 8.055723 9.042648 8.259794 10.106909 6.866723 5.987723 8.676952 9.284083 5.534819 7.924417 6.873945 4.768864 8.919386 6.772538 7.283377 1.093022 2.160583 3.401864 3.876587 3.407865 2.157431 0.000000 5.595117 5.280667 6.488170 5.068015 7.365465 4.711624 3.720206 6.773402 7.519594 6.506044 8.259438 7.892847 6.450937 9.354803 6.159790 8.853808 3.402048 2.160874 1.093031 2.157036 3.407511 3.876396 4.307962 0.000000 8.067300 7.589860 8.828091 7.197651 9.626458 7.148443 6.171939 9.218397 9.960167 8.694709 10.619484 10.119107 8.448273 11.714527 8.599149 10.971343 3.876828 3.413535 2.155973 1.093274 2.160656 3.401640 4.969843 2.476782 0.000000 9.635710 9.552054 10.770669 9.294191 11.668940 8.848153 7.839263 10.934917 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AuxInfo=1/0/N:2,3,10,11,12,1,15,6,8,29,30,16;21,20,22,19,17,18,28/E:(1,2)(3,4)(8,9)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:30nC3C3C3HHNHNHC3C3C3HHBO1C3C3C3C3C3C3HHHHHIN2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s12;;s17;s18;s19;s20;s17s21;s17;s19;s20;s21;s22;s18;s10s15;s11s15;/rC:2.4872,-1.4062,-.3177;1.5495,-3.3729,-.811;2.9021,-3.5307,-.8808;.7434,-4.0799,-.9785;3.5023,-4.4023,-1.1208;1.3267,-2.06,-.4639;.4224,-1.6005,-.3249;3.4459,-2.3074,-.573;4.4224,-2.0185,-.5182;2.2104,2.2343,.6383;4.5816,1.5551,.4111;3.6204,2.6201,.7093;1.4856,3.0331,.8621;5.6435,1.8457,.4645;2.8315,.0883,.0651;3.9761,3.7732,1.003;-3.8552,.2183,-1.0103;-3.1499,.0674,.1859;-3.8055,-.3926,1.3304;-5.1642,-.7034,1.2737;-5.8707,-.5563,.081;-5.2137,-.0947,-1.0587;-3.3483,.5835,-1.9062;-3.2596,-.5064,2.2695;-5.6725,-1.0608,2.1721;-6.9347,-.7988,.0403;-5.761,.0269,-1.9962;-1.0832,.5431,.2662;1.7969,1.0322,.3332;4.2372,.3375,.1005; 0.000000 2.233990 0.000000 2.236653 1.363575 0.000000 3.259833 1.085236 2.229662 0.000000 3.263781 2.229117 1.085175 2.781296 0.000000 1.340088 1.376170 2.195160 2.164484 3.263638 0.000000 2.073944 2.155921 3.191141 2.584110 4.238997 1.023755 0.000000 1.340282 2.188153 1.373561 3.257214 2.166096 2.136380 3.114857 0.000000 2.039601 3.189567 2.174635 4.242165 2.625289 3.096478 4.026373 1.019825 0.000000 3.774041 5.829041 6.001700 6.680950 6.986261 4.520703 4.339383 4.860083 4.931197 0.000000 3.699599 5.913791 5.509530 6.958223 6.245254 4.942659 5.272463 4.144604 3.695969 2.476999 0.000000 4.306953 6.520451 6.393459 7.484400 7.257974 5.342407 5.395396 5.094644 4.864902 1.463529 1.465315 0.000000 4.701287 6.621190 6.937341 7.384686 7.955131 5.265288 4.899976 5.867091 6.004040 1.101570 3.460166 2.179646 0.000000 4.598752 6.754366 6.183039 7.823434 6.792343 5.895057 6.305485 4.811900 4.170041 3.459372 1.102193 2.180067 4.342295 0.000000 1.580638 3.793516 3.741169 4.777337 4.692756 2.675718 2.967758 2.554207 2.703693 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8.726051 10.796071 2.419359 2.793375 2.419362 1.394064 0.000000 7.846877 7.519929 8.815021 7.167683 9.722558 6.855121 5.879796 8.950973 9.841107 7.963733 10.041443 9.409388 7.638952 11.133910 8.125325 10.181558 1.394952 2.415486 2.789186 2.410929 1.394065 0.000000 6.366765 6.390721 7.552881 6.272968 8.509168 5.560925 4.635619 7.503022 8.311483 6.332358 8.318523 7.716929 6.085309 9.384360 6.505438 8.502065 1.092145 2.163931 3.411338 3.881308 3.407374 2.158207 0.000000 6.366317 6.390232 7.552378 6.272534 8.508635 5.560521 4.635284 7.502505 8.310932 6.331921 8.317992 7.716455 6.084925 9.383795 6.504970 8.501467 3.411341 2.163927 1.092146 2.158207 3.407377 3.881315 4.316479 0.000000 8.538142 8.148786 9.431066 7.759224 10.304670 7.545530 6.608670 9.603874 10.491039 8.680457 10.728082 10.101815 8.349573 11.807425 8.836144 10.854985 3.881540 3.403102 2.154230 1.092376 2.160221 3.403129 4.973669 2.477687 0.000000 9.448278 8.906910 10.250618 8.411737 11.102459 8.372272 7.409693 10.507524 11.436039 9.653486 11.760278 11.115113 9.287667 12.860171 9.806391 11.869119 3.409044 3.885380 3.409045 2.159889 1.092006 2.159890 4.308276 4.308276 2.491245 0.000000 8.538431 8.149093 9.431396 7.759486 10.305030 7.545770 6.608854 9.604222 10.491424 8.680791 10.728489 10.102190 8.349884 11.807870 8.836467 10.855479 2.154229 3.403109 3.881546 3.403131 2.160225 1.092375 2.477685 4.973675 4.308717 2.491253 0.000000 4.109544 4.840112 5.813243 5.124269 6.885313 3.621678 2.685405 5.416796 6.122766 3.721014 5.756293 5.160752 3.626814 6.854470 3.946075 6.047529 3.069063 2.122307 3.069067 4.384459 4.915681 4.384458 3.138748 3.138762 5.221797 6.007686 5.221791 0.000000 2.616468 4.558022 4.849222 5.381861 5.878486 3.227762 3.041991 3.833168 4.113987 1.307275 2.834427 2.446995 2.092874 3.933816 1.425871 3.565161 5.866350 5.042203 5.866137 7.235599 7.834554 7.235772 5.629380 5.628988 7.972136 8.926359 7.972410 2.922099 0.000000 2.505512 4.671346 4.208063 5.734480 4.949507 3.812846 4.299909 2.841711 2.442951 2.827505 1.302989 2.441622 3.926463 2.094016 1.428080 3.561800 8.169115 7.392512 8.168847 9.531279 10.147375 9.531506 7.850286 7.849781 10.220020 11.229674 10.220388 5.326881 2.547846 0.000000 C12H11BIN4O(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 0 353.87007 AuxInfo=1/0/N:2,3,10,11,12,1,15,6,8,29,30,16;21,20,22,19,17,18,28/E:(1,2)(3,4)(8,9)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:30nC3C3C3HHNHNHC3C3C3HHBO1C3C3C3C3C3C3HHHHHIN2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s12;;s17;s18;s19;s20;s17s21;s17;s19;s20;s21;s22;s18;s10s15;s11s15;/rC:2.3833,1.7032,.0001;1.2969,3.6552,-.0001;2.6333,3.9258,-.0001;.4387,4.3195,-.0001;3.1646,4.872,-.0002;1.1758,2.2844,.0001;.3096,1.7386,.0001;3.2696,2.7085,0;4.2655,2.4888,-.0001;2.3876,-2.0709,0;4.6995,-1.1816,-.0001;3.8231,-2.356,-.0001;1.7266,-2.952,0;5.7806,-1.3963,-.0002;2.8416,.1904,0;4.2667,-3.516,-.0004;-3.8141,-.1608,1.2097;-3.1236,-.2657,0;-3.8138,-.1608,-1.2099;-5.1924,.0521,-1.2057;-5.8844,.1597,-.0003;-5.1927,.0521,1.2052;-3.2797,-.2483,2.1582;-3.2792,-.2482,-2.1583;-5.7276,.1315,-2.1547;-6.9639,.3247,-.0005;-5.7281,.1315,2.154;-1.0264,-.5909,.0002;1.8828,-.865,.0001;4.2623,.0458,0; 0.4611011 0.1449470 0.1147239 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= 345 345 345 345 345 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 348 348 348 348 348 MxSgAt= 30 MxSgA2= 30. 1 0.8010 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 C C C H H N H N H C C C H H B O C C C C C C H H H H H I N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 17 13 13 13 13 13 13 1 1 1 1 1 127 14 14 -0.04491 0.00199 -0.00042 -0.00047 -0.00037 0.07729 0.00067 0.06567 0.00032 0.04002 0.03390 -0.04165 -0.00354 -0.00306 0.05018 0.12644 -0.00004 0.00100 -0.00005 0.00006 -0.00003 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.04000 -0.03728 -50.48939 2.23868 -0.46711 -2.08645 -1.65774 24.97151 2.99788 21.21866 1.42688 44.98817 38.11200 -46.82073 -15.81129 -13.69962 71.97732 -76.64886 -0.04540 1.12810 -0.06127 0.06310 -0.03436 0.07076 0.03556 0.03000 0.00432 0.01012 0.00435 0.00120 -12.92277 -12.04643 -18.01587 0.79882 -0.16668 -0.74450 -0.59152 8.91046 1.06972 7.57135 0.50915 16.05290 13.59931 -16.70680 -5.64186 -4.88837 25.68330 -27.35022 -0.01620 0.40254 -0.02186 0.02251 -0.01226 0.02525 0.01269 0.01071 0.00154 0.00361 0.00155 0.00043 -4.61117 -4.29847 -16.84145 0.74674 -0.15581 -0.69597 -0.55296 8.32960 0.99999 7.07778 0.47596 15.00644 12.71280 -15.61771 -5.27408 -4.56970 24.00905 -25.56731 -0.01514 0.37630 -0.02044 0.02105 -0.01146 0.02360 0.01186 0.01001 0.00144 0.00338 0.00145 0.00040 -4.31057 -4.01826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.000839 -0.014025 -0.007004 -0.000406 -0.000374 -0.086438 0.012761 -0.071705 0.005414 -0.112112 -0.086806 0.011082 0.007980 0.013086 -0.083836 -0.617630 0.000717 0.001696 0.000659 0.000355 0.000411 0.000386 0.000720 0.000672 0.000285 0.000228 0.000323 0.001434 0.066688 0.062442 -0.007811 -0.005272 -0.003261 0.001821 0.002677 -0.075605 -0.006332 -0.091113 -0.007674 -0.128073 -0.110950 0.050513 -0.004958 -0.009871 -0.049395 -0.640182 -0.000139 -0.000903 -0.000074 -0.000206 -0.000057 -0.000237 -0.000295 -0.000220 -0.000103 -0.000096 -0.000143 -0.000000 0.072430 0.071626 0.008649 0.019297 0.010265 -0.001416 -0.002303 0.162043 -0.006430 0.162818 0.002259 0.240185 0.197757 -0.061595 -0.003022 -0.003215 0.133230 1.257812 -0.000578 -0.000793 -0.000584 -0.000149 -0.000353 -0.000149 -0.000425 -0.000452 -0.000183 -0.000132 -0.000180 -0.001434 -0.139118 -0.134067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.003579 -0.008523 -0.007631 -0.003478 0.002440 -0.032863 0.004200 -0.032380 -0.002743 0.009511 0.008490 -0.010272 0.013985 -0.006023 0.011046 0.059509 0.000052 -0.000310 -0.000222 -0.000135 -0.000056 -0.000009 0.000095 -0.000305 -0.000143 -0.000041 0.000037 -0.000236 -0.010122 -0.009826 0.000083 0.010463 0.012405 -0.001261 0.000047 0.082958 0.002881 0.114271 -0.010301 0.058961 0.067976 -0.013394 -0.003352 -0.003235 0.034691 0.369575 0.000013 0.000077 0.000052 0.000033 0.000023 0.000005 -0.000016 0.000109 0.000032 0.000011 0.000000 -0.000026 -0.027565 -0.037389 0.009071 -0.024029 -0.019583 0.000679 -0.001189 -0.099606 -0.000982 -0.085700 0.000380 0.039326 0.034144 -0.016409 -0.002055 0.002087 0.078255 0.311806 -0.000029 0.000041 -0.000051 0.000012 -0.000025 0.000017 0.000001 -0.000010 -0.000007 -0.000001 0.000001 0.000016 -0.049478 -0.051807 -0.2649 0.888 -0.3759 0.9575 0.196 -0.2117 0.1143 0.416 0.9021 -0.0127 -1.0E-4 0.0128 -1.707 -0.017 1.723 -0.609 -0.006 0.615 -0.569 -0.006 0.575 1 C 13 0.4464 0.8144 0.3708 0.8587 -0.2734 -0.4334 0.2516 -0.5119 0.8214 -0.0209 -0.0166 0.0375 -2.802 -2.227 5.029 -1.0 -0.795 1.794 -0.935 -0.743 1.677 2 C 13 -0.1816 0.7624 0.6211 0.9126 0.3659 -0.1823 0.3662 -0.5338 0.7622 -0.0174 -0.0125 0.0299 -2.335 -1.683 4.017 -0.833 -0.6 1.434 -0.779 -0.561 1.34 3 C 13 0.7862 0.4957 0.3689 -0.1833 -0.3831 0.9054 -0.5901 0.7794 0.2103 -0.0032 -0.0014 0.0046 -1.702 -0.772 2.474 -0.607 -0.276 0.883 -0.568 -0.258 0.825 4 H 1 -0.3682 0.3505 0.8611 0.8054 -0.3425 0.4838 0.4645 0.8717 -0.1562 -0.0028 -0.0014 0.0042 -1.498 -0.738 2.236 -0.534 -0.263 0.798 -0.5 -0.246 0.746 5 H 1 0.6966 0.7158 0.0489 0.6622 -0.6151 -0.4279 0.2762 -0.3304 0.9025 -0.1144 -0.1095 0.2239 -4.412 -4.224 8.636 -1.574 -1.507 3.081 -1.472 -1.409 2.88 6 N 14 -0.2306 0.7246 0.6494 0.0339 -0.6611 0.7496 0.9725 0.1949 0.1279 -0.0085 -0.0054 0.014 -4.561 -2.899 7.46 -1.627 -1.035 2.662 -1.521 -0.967 2.488 7 H 1 0.6842 -0.5734 -0.4505 0.6336 0.7733 -0.022 0.3611 -0.2704 0.8925 -0.1198 -0.1152 0.235 -4.621 -4.443 9.064 -1.649 -1.585 3.234 -1.541 -1.482 3.023 8 N 14 0.4181 0.8349 0.358 0.4985 -0.5403 0.6779 0.7594 -0.1049 -0.6421 -0.0089 -0.0056 0.0145 -4.74 -2.998 7.739 -1.691 -1.07 2.761 -1.581 -1.0 2.581 9 H 1 -0.2705 0.9609 -0.0585 0.9492 0.2561 -0.1829 0.1608 0.105 0.9814 -0.1331 -0.1209 0.2541 -17.867 -16.224 34.091 -6.375 -5.789 12.165 -5.96 -5.412 11.372 10 C 13 -0.0801 0.9926 -0.091 0.9722 0.0577 -0.2269 0.22 0.1067 0.9697 -0.1148 -0.1022 0.2169 -15.401 -13.71 29.111 -5.495 -4.892 10.387 -5.137 -4.573 9.71 11 C 13 0.1871 0.1522 0.9705 0.9628 0.1676 -0.2119 -0.1949 0.974 -0.1152 -0.0668 0.0122 0.0545 -8.957 1.643 7.314 -3.196 0.586 2.61 -2.988 0.548 2.44 12 C 13 -0.5393 0.8421 -0.0072 0.1534 0.1066 0.9824 0.828 0.5288 -0.1867 -0.0139 -0.0038 0.0177 -7.415 -2.011 9.426 -2.646 -0.717 3.363 -2.473 -0.671 3.144 13 H 1 0.2149 0.9638 -0.1578 0.2251 0.1084 0.9683 0.9504 -0.2436 -0.1936 -0.0116 -0.0037 0.0153 -6.166 -1.992 8.158 -2.2 -0.711 2.911 -2.057 -0.664 2.721 14 H 1 0.9787 0.0905 -0.1844 -0.1472 0.9352 -0.3221 0.1433 0.3424 0.9286 -0.0893 -0.0781 0.1674 -15.298 -13.37 28.668 -5.459 -4.771 10.229 -5.103 -4.46 9.563 15 B 11 -0.1439 0.9811 -0.1297 0.9723 0.1157 -0.2032 0.1844 0.1554 0.9705 -0.6901 -0.6878 1.3779 49.938 49.769 -99.707 17.819 17.759 -35.578 16.658 16.601 -33.259 16 O 17 -0.0127 0.0672 0.9977 -0.0595 0.9959 -0.0678 0.9981 0.0603 0.0087 -6.0E-4 -1.0E-4 7.0E-4 -0.078 -0.019 0.097 -0.028 -0.007 0.035 -0.026 -0.006 0.032 17 C 13 0.1194 0.9469 -0.2984 0.0078 0.2997 0.954 0.9928 -0.1162 0.0284 -0.001 -8.0E-4 0.0017 -0.128 -0.105 0.233 -0.046 -0.037 0.083 -0.043 -0.035 0.078 18 C 13 -0.0263 0.0862 0.9959 0.2731 0.959 -0.0758 0.9616 -0.27 0.0487 -6.0E-4 -1.0E-4 7.0E-4 -0.079 -0.018 0.097 -0.028 -0.006 0.035 -0.026 -0.006 0.032 19 C 13 0.227 0.953 -0.2009 -0.0076 0.208 0.9781 0.9739 -0.2205 0.0544 -2.0E-4 -1.0E-4 4.0E-4 -0.032 -0.02 0.052 -0.012 -0.007 0.019 -0.011 -0.007 0.017 20 C 13 -0.0245 0.0799 0.9965 0.1214 0.9897 -0.0764 0.9923 -0.1191 0.034 -4.0E-4 -1.0E-4 4.0E-4 -0.048 -0.008 0.056 -0.017 -0.003 0.02 -0.016 -0.003 0.019 21 C 13 0.0157 0.9827 -0.1848 -0.0057 0.1849 0.9827 0.9999 -0.0143 0.0085 -2.0E-4 -1.0E-4 4.0E-4 -0.032 -0.02 0.052 -0.012 -0.007 0.019 -0.011 -0.007 0.017 22 C 13 0.0152 -0.0165 0.9997 -0.0923 0.9956 0.0178 0.9956 0.0926 -0.0136 -4.0E-4 -3.0E-4 7.0E-4 -0.227 -0.162 0.389 -0.081 -0.058 0.139 -0.076 -0.054 0.13 23 H 1 -0.1264 -0.1194 0.9848 0.2778 0.9488 0.1507 0.9523 -0.2926 0.0867 -5.0E-4 -3.0E-4 8.0E-4 -0.248 -0.166 0.414 -0.088 -0.059 0.148 -0.083 -0.055 0.138 24 H 1 -0.088 -0.0667 0.9939 0.3054 0.9479 0.0906 0.9482 -0.3115 0.063 -2.0E-4 -1.0E-4 3.0E-4 -0.099 -0.08 0.178 -0.035 -0.028 0.064 -0.033 -0.027 0.06 25 H 1 -0.0308 0.004 0.9995 0.1226 0.9925 -2.0E-4 0.992 -0.1226 0.0311 -1.0E-4 -1.0E-4 2.0E-4 -0.071 -0.054 0.125 -0.025 -0.019 0.044 -0.024 -0.018 0.042 26 H 1 0.0015 -0.0235 0.9997 -0.0778 0.9967 0.0235 0.997 0.0778 3.0E-4 -2.0E-4 -1.0E-4 3.0E-4 -0.096 -0.078 0.174 -0.034 -0.028 0.062 -0.032 -0.026 0.058 27 H 1 0.0083 -0.0097 0.9999 0.1581 0.9874 0.0082 0.9874 -0.1581 -0.0097 -0.0014 -0.0 0.0015 -0.154 -0.004 0.158 -0.055 -0.001 0.056 -0.051 -0.001 0.053 28 I 127 0.1308 0.2173 0.9673 0.9555 0.2327 -0.1815 -0.2646 0.948 -0.1771 -0.154 0.0695 0.0845 -5.938 2.679 3.259 -2.119 0.956 1.163 -1.981 0.894 1.087 29 N 14 -2.66520290e-02 3.84997777e+00 -2.26386581e-01 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 6 6 6 1 1 7 1 7 1 6 6 6 1 1 5 8 6 6 6 6 6 6 1 1 1 1 1 53 7 7 0.044180592 -0.008206874 -0.132355517 -0.006992589 0.009932489 -0.024504598 0.021410712 0.006195340 -0.015577668 -0.000361627 0.000906188 0.001963894 -0.000730097 0.001037644 0.001619845 0.031440591 -0.014530141 0.098015922 -0.010756518 0.009398239 -0.009816838 -0.082616943 -0.002792852 0.059435408 0.012607005 0.005921132 -0.003423345 -0.014828952 -0.008999997 -0.003144131 0.012503016 -0.004409779 0.001357273 0.006783367 0.023123047 -0.001665935 0.000628578 -0.001745533 0.000083099 -0.001957593 -0.001905071 -0.000580244 -0.005164934 0.016169101 0.024117772 -0.004756967 -0.026245314 0.002948202 0.003725546 0.001539272 -0.000225334 -0.003103182 -0.001786370 -0.000039485 0.002837686 0.000010549 -0.000097629 -0.000290715 0.000130444 -0.000026674 0.000893197 0.000100064 -0.000037333 -0.000155869 -0.000609781 0.000102951 -0.000597016 0.000069714 -0.000007673 -0.000640294 -0.000324480 0.000127913 0.000344480 0.000408810 -0.000032353 0.000538588 0.000055850 -0.000012795 0.000633215 -0.000321113 0.000026823 -0.010308152 -0.001824215 0.000330359 0.008261106 0.003455600 -0.000049324 -0.003526232 -0.004751963 0.001467416 0.132355517 0.022522373 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7875 0.7785 0.7807 0.7819 0.7783 0.7779 0.7797 0.7799 0.7797 0.7796 0.7799 0.7798 0.7798 0.7797 0.7797 0.7796 0.7796 0.7796 0.7796 0.7796 0.7797 0.7797 0.7797 0.7797 0.7718 0.7795 0.7792 0.7789 0.7793 0.7796 0.7797 0.7796 0.7796 0.7795 0.7795 0.7795 0.7795 0.7795 open 1 1 1 -1079.95199512948 -1079.95199632328 -0.000001193802 -1079.95199639078 -0.000000067493 -1079.95199640679 -0.000000016012 -1079.95199640893 -0.000000002139 -1079.95199640907 -0.000000000139 -1079.95199640911 -0.000000000046 -1079.95199640912 -0.000000000010 -1079.95199641 8 0.7795 8.878716842911e+02 -5.333476090394e+03 1.923155839896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572606218 LenY= 1572481168 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. 0.7795 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C H H N H N H C C C H H B O C C C C C C H H H H H I N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 17 13 13 13 13 13 13 1 1 1 1 1 127 14 14 -0.02289 0.00019 -0.00104 -0.00023 -0.00014 0.01240 -0.00065 0.01424 -0.00073 0.04046 0.03679 -0.04104 -0.00384 -0.00353 0.03344 0.14182 -0.00002 0.00043 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03308 -0.03181 -25.72864 0.20835 -1.16482 -1.01909 -0.63627 4.00645 -2.90626 4.60185 -3.24672 45.48741 41.35938 -46.13306 -17.14301 -15.79689 47.97050 -85.97256 -0.02665 0.48023 -0.02665 0.02378 -0.00881 0.02378 0.01268 0.01268 0.00297 0.00253 0.00297 0.00067 -10.68750 -10.27897 -9.18062 0.07434 -0.41564 -0.36364 -0.22704 1.42960 -1.03703 1.64205 -1.15851 16.23104 14.75805 -16.46142 -6.11705 -5.63672 17.11707 -30.67715 -0.00951 0.17136 -0.00951 0.00848 -0.00314 0.00848 0.00452 0.00452 0.00106 0.00090 0.00106 0.00024 -3.81357 -3.66779 -8.58215 0.06950 -0.38854 -0.33993 -0.21224 1.33641 -0.96942 1.53501 -1.08299 15.17297 13.79600 -15.38833 -5.71829 -5.26928 16.00124 -28.67736 -0.00889 0.16019 -0.00889 0.00793 -0.00294 0.00793 0.00423 0.00423 0.00099 0.00084 0.00099 0.00022 -3.56497 -3.42869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 0.011179 -0.007792 -0.005032 0.000534 -0.000698 -0.044624 0.003515 -0.051298 0.004111 -0.131831 -0.119917 0.001963 0.003058 0.018343 -0.083277 -0.767545 0.000567 0.001201 0.000567 0.000358 0.000326 0.000358 0.000549 0.000549 0.000271 0.000221 0.000270 0.001788 0.046138 0.043232 0.014010 -0.006305 -0.002701 0.000358 0.001678 -0.043054 -0.001056 -0.046523 -0.001088 -0.139892 -0.129178 0.035833 0.001351 -0.013986 -0.074707 -0.772109 -0.000311 -0.000475 -0.000311 -0.000148 -0.000180 -0.000148 -0.000283 -0.000283 -0.000135 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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)|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)|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) 0 2-A -1079.9519964 0.779494 0. 0.750538 6.776E-9 8.263E-6 0.4079668,-0.4647105,0.0567438,-21.6296192,-5.6581023,0.3745453 C01 [X(C12H11B1I1N4O1)] -0.9377471 -4.0316461 -1.0324194 0.000010953 -0.000006313 0.000002744 -0.000002190 -0.000004603 -0.000017193 -0.000005047 0.000004551 0.000014389 -0.000002679 0.000001892 0.000001670 -0.000000483 0.000000687 -0.000000075 0.000002886 -0.000003145 0.000006664 -0.000006133 -0.000000941 0.000000329 0.000001814 0.000013363 -0.000003224 -0.000002040 -0.000007001 -0.000002982 0.000019146 0.000010822 -0.000013965 -0.000010495 0.000005414 -0.000012130 0.000001890 0.000014110 0.000039695 0.000000528 -0.000001083 0.000001382 -0.000000983 0.000001887 0.000001297 -0.000002060 0.000003527 -0.000010227 -0.000008804 -0.000033977 -0.000022152 0.000001982 0.000001708 -0.000001085 -0.000009943 0.000004129 -0.000007391 0.000003343 -0.000003599 0.000005192 -0.000000595 -0.000000424 -0.000000884 0.000001568 0.000001001 0.000000033 0.000002070 -0.000001158 0.000000771 0.000001081 -0.000001426 0.000000665 0.000000243 0.000002489 -0.000000750 -0.000000102 -0.000000289 -0.000000399 0.000000066 0.000000672 0.000000214 -0.000001146 0.000001195 0.000000670 0.000000531 -0.000007578 0.000004332 0.000001796 0.000000629 0.000004715 0.000002804 0.000003463 0.000007696 353.87007 AuxInfo=1/0/N:2,3,10,11,12,1,15,6,8,29,30,16;21,20,22,19,17,18,28/E:(1,2)(3,4)(8,9)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:30nC3C3C3HHNHNHC3C3C3HHBO1C3C3C3C3C3C3HHHHHIN2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s12;;s17;s18;s19;s20;s17s21;s17;s19;s20;s21;s22;s18;s10s15;s11s15;/rC:2.4872,-1.4062,-.3177;1.5495,-3.3729,-.811;2.9021,-3.5307,-.8808;.7434,-4.0799,-.9785;3.5023,-4.4023,-1.1208;1.3267,-2.06,-.4639;.4224,-1.6005,-.3249;3.4459,-2.3074,-.573;4.4224,-2.0185,-.5182;2.2104,2.2343,.6383;4.5816,1.5551,.4111;3.6204,2.6201,.7093;1.4856,3.0331,.8621;5.6435,1.8457,.4645;2.8315,.0883,.0651;3.9761,3.7732,1.003;-3.8552,.2183,-1.0103;-3.1499,.0674,.1859;-3.8055,-.3926,1.3304;-5.1642,-.7034,1.2737;-5.8707,-.5563,.081;-5.2137,-.0947,-1.0587;-3.3483,.5835,-1.9062;-3.2596,-.5064,2.2695;-5.6725,-1.0608,2.1721;-6.9347,-.7988,.0403;-5.761,.0269,-1.9962;-1.0832,.5431,.2662;1.7969,1.0322,.3332;4.2372,.3375,.1005; Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.02 84 C1[X(C12H11BIN4O)] 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 0 353.87007 AuxInfo=1/0/N:2,3,10,11,12,1,15,6,8,29,30,16;21,20,22,19,17,18,28/E:(1,2)(3,4)(8,9)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:30nC3C3C3HHNHNHC3C3C3HHBO1C3C3C3C3C3C3HHHHHIN2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s12;;s17;s18;s19;s20;s17s21;s17;s19;s20;s21;s22;s18;s10s15;s11s15;/rC:2.4872,-1.4062,-.3177;1.5495,-3.3729,-.811;2.9021,-3.5307,-.8808;.7434,-4.0799,-.9785;3.5023,-4.4023,-1.1208;1.3267,-2.06,-.4639;.4224,-1.6005,-.3249;3.4459,-2.3074,-.573;4.4224,-2.0185,-.5182;2.2104,2.2343,.6383;4.5816,1.5551,.4111;3.6204,2.6201,.7093;1.4856,3.0331,.8621;5.6435,1.8457,.4645;2.8315,.0883,.0651;3.9761,3.7732,1.003;-3.8552,.2183,-1.0103;-3.1499,.0674,.1859;-3.8055,-.3926,1.3304;-5.1642,-.7034,1.2737;-5.8707,-.5563,.081;-5.2137,-.0947,-1.0587;-3.3483,.5835,-1.9062;-3.2596,-.5064,2.2695;-5.6725,-1.0608,2.1721;-6.9347,-.7988,.0403;-5.761,.0269,-1.9962;-1.0832,.5431,.2662;1.7969,1.0322,.3332;4.2372,.3375,.1005; 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 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 16 12 12 12 12 12 12 1 1 1 1 1 127 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 0 0 0 0 0 0 0 1 1 1 1 1 5 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "19_a_PhI.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 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 15 15 17 17 17 18 18 19 19 20 20 21 21 22 28 6 8 15 3 4 6 5 8 7 9 12 13 29 12 14 30 16 29 30 18 22 23 19 28 20 24 21 25 22 26 27 29 1.3401 1.3403 1.5806 1.3636 1.0852 1.3762 1.0852 1.3736 1.0238 1.0198 1.4635 1.1016 1.3073 1.4653 1.1022 1.303 1.2419 1.4259 1.4281 1.3969 1.395 1.0921 1.3969 2.1223 1.395 1.0921 1.3941 1.0924 1.3941 1.092 1.0924 2.9221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 12 12 14 10 10 11 1 1 29 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 10 10 15 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 29 29 30 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 13 29 29 14 30 30 11 16 16 29 30 30 22 23 23 19 28 28 20 24 24 21 25 25 22 26 26 21 27 27 15 28 28 15 105.698 132.5578 121.7442 130.8116 106.4941 122.6942 130.7556 106.1512 123.0933 110.6549 122.0817 127.2634 111.0018 118.958 130.0401 115.645 123.9489 120.4061 115.5022 123.6616 120.8362 115.4996 122.1583 122.3422 120.8934 112.6665 126.4401 119.8112 120.2819 119.9065 120.0185 119.9903 119.9909 119.8111 120.2821 119.9065 120.3298 119.5175 120.1524 119.6997 120.15 120.1501 120.3295 119.5174 120.1528 115.0328 118.0983 126.8689 115.4171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 18 18 28 28 29 29 4 4 -1 -2 176.57 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0103 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 8 8 15 15 6 6 15 15 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 29 29 12 12 13 13 14 14 30 30 12 14 1 1 30 30 1 29 22 22 23 23 18 18 23 23 17 17 28 28 17 17 19 19 18 18 24 24 19 19 25 25 20 20 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 8 8 8 8 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 29 29 29 29 12 12 12 12 30 30 29 29 29 29 30 30 18 18 18 18 22 22 22 22 19 19 19 19 29 29 29 29 20 20 20 20 21 21 21 21 22 22 22 22 2 7 2 7 3 9 3 9 29 30 29 30 5 8 5 8 1 7 1 7 1 9 1 9 11 16 11 16 15 28 15 28 10 16 10 16 15 15 10 28 10 28 11 11 19 28 19 28 21 27 21 27 20 24 20 24 10 15 10 15 21 25 21 25 22 26 22 26 17 27 17 27 0.0024 179.9979 -179.992 0.0035 0.0014 -179.9986 179.9966 -0.0034 -0.0034 179.9981 -179.9971 0.0044 -0.0071 179.9982 -179.9994 0.0058 -0.0053 179.9995 -179.9984 0.0064 -0.0046 179.9953 -179.9999 0.0 179.9982 0.0149 -0.0053 -179.9885 0.0055 -179.9973 -179.9981 -0.0009 -179.9971 -0.0138 0.0044 179.9877 -0.004 179.9976 179.9966 -0.0003 -0.0052 179.9979 -179.9972 0.0044 -0.1575 -179.9616 179.6221 -0.182 0.0462 179.8808 -179.7342 0.1004 0.1563 -179.6262 179.9605 0.1779 91.0528 -88.956 -91.0443 88.9469 -0.044 -179.878 179.7394 -0.0946 -0.0669 -179.8951 179.766 -0.0622 0.0658 -179.7677 179.894 0.0604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00026 0.00249 0.00778 0.00941 0.01023 0.01206 0.01253 0.01277 0.01416 0.01641 0.01664 0.01790 0.01852 0.01984 0.02128 0.02222 0.02436 0.02449 0.02580 0.02745 0.02764 0.02978 0.03026 0.03111 0.03378 0.03924 0.04962 0.05085 0.05717 0.05754 0.09003 0.10286 0.10518 0.10592 0.11002 0.11475 0.11735 0.11747 0.12213 0.12521 0.12866 0.14195 0.14338 0.14952 0.16354 0.17063 0.19308 0.19341 0.21077 0.21346 0.21612 0.23278 0.23474 0.24334 0.25900 0.28625 0.28980 0.32774 0.34023 0.34628 0.36255 0.36375 0.36439 0.36444 0.36628 0.36833 0.37869 0.38457 0.38599 0.42248 0.42734 0.43183 0.43216 0.44945 0.46525 0.46992 0.49121 0.49140 0.49791 0.52787 0.53765 0.59763 0.65889 0.72078 Angle between quadratic step and forces= 60.33 degrees. 1 2 0.00039053 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.53240 2.53277 2.98697 2.57678 2.05080 2.60058 2.05068 2.59565 1.93462 1.92719 2.76567 2.08167 2.47039 2.76904 2.08284 2.46229 2.34686 2.69451 2.69868 2.63970 2.63608 2.06386 2.63969 4.01058 2.63608 2.06386 2.63440 2.06429 2.63440 2.06359 2.06429 5.52197 1.84478 2.31357 2.12484 2.28309 1.85867 2.14142 2.28212 1.85269 2.14838 1.93129 2.13073 2.22117 1.93735 2.07621 2.26963 2.01839 2.16332 2.10148 2.01589 2.15830 2.10899 2.01585 2.13206 2.13527 2.10999 1.96640 2.20680 2.09110 2.09932 2.09276 2.09472 2.09423 2.09424 2.09110 2.09932 2.09276 2.10015 2.08597 2.09706 2.08915 2.09701 2.09701 2.10015 2.08597 2.09706 2.00770 2.06120 2.21428 2.01441 3.08173 3.14177 0.00004 3.14156 -3.14145 0.00006 0.00002 -3.14157 3.14153 -0.00006 -0.00006 3.14156 -3.14154 0.00008 -0.00012 3.14156 -3.14158 0.00010 -0.00009 3.14158 -3.14156 0.00011 -0.00008 3.14151 -3.14159 0.00000 3.14156 0.00026 -0.00009 -3.14139 0.00010 -3.14155 -3.14156 -0.00002 -3.14154 -0.00024 0.00008 3.14138 -0.00007 3.14155 3.14153 -0.00001 -0.00009 3.14156 -3.14154 0.00008 -0.00275 -3.14092 3.13500 -0.00318 0.00081 3.13951 -3.13695 0.00175 0.00273 -3.13507 3.14090 0.00311 1.58917 -1.55257 -1.58902 1.55242 -0.00077 -3.13946 3.13704 -0.00165 -0.00117 -3.13976 3.13751 -0.00109 0.00115 -3.13754 3.13974 0.00105 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00004 -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 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00005 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00034 -0.00001 -0.00007 0.00008 0.00005 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00011 -0.00010 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 -0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00010 -0.00010 -0.00001 -0.00011 -0.00018 -0.00004 0.00004 -0.00014 -0.00006 -0.00002 -0.00003 0.00006 0.00006 0.00006 0.00003 -0.00005 -0.00007 0.00012 0.00003 -0.00001 -0.00010 0.00009 0.00001 -0.00003 -0.00011 0.00008 0.00008 -0.00000 -0.00000 0.00003 -0.00026 0.00009 -0.00020 -0.00009 -0.00003 -0.00003 0.00003 -0.00005 0.00024 -0.00008 0.00021 0.00007 0.00004 0.00006 -0.00001 0.00009 0.00002 -0.00005 -0.00008 0.00002 -0.00005 0.00005 -0.00003 -0.00002 -0.00004 -0.00004 -0.00006 -0.00000 0.00002 0.00007 0.00010 0.00001 0.00018 -0.00015 0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00005 -0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00034 -0.00001 -0.00007 0.00008 0.00005 -0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00011 -0.00010 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 -0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00010 -0.00010 -0.00001 -0.00011 -0.00018 -0.00004 0.00004 -0.00014 -0.00006 -0.00002 -0.00003 0.00006 0.00006 0.00006 0.00003 -0.00005 -0.00007 0.00012 0.00003 -0.00001 -0.00010 0.00009 0.00001 -0.00003 -0.00011 0.00008 0.00008 -0.00000 -0.00000 0.00003 -0.00026 0.00009 -0.00020 -0.00009 -0.00003 -0.00003 0.00003 -0.00005 0.00024 -0.00008 0.00021 0.00007 0.00004 0.00006 -0.00001 0.00009 0.00002 -0.00005 -0.00008 0.00002 -0.00005 0.00005 -0.00003 -0.00002 -0.00004 -0.00004 -0.00006 -0.00000 0.00002 0.00007 0.00010 0.00001 0.00018 -0.00015 0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 2.53241 2.53276 2.98698 2.57677 2.05080 2.60058 2.05068 2.59566 1.93463 1.92717 2.76562 2.08166 2.47040 2.76902 2.08285 2.46228 2.34681 2.69451 2.69868 2.63969 2.63608 2.06385 2.63969 4.01059 2.63608 2.06385 2.63440 2.06429 2.63440 2.06359 2.06429 5.52230 1.84477 2.31350 2.12492 2.28314 1.85865 2.14139 2.28212 1.85271 2.14836 1.93131 2.13075 2.22112 1.93734 2.07632 2.26953 2.01839 2.16332 2.10147 2.01586 2.15832 2.10901 2.01585 2.13208 2.13525 2.10996 1.96644 2.20679 2.09108 2.09932 2.09279 2.09475 2.09421 2.09422 2.09108 2.09932 2.09279 2.10015 2.08598 2.09705 2.08917 2.09701 2.09701 2.10015 2.08598 2.09705 2.00770 2.06131 2.21418 2.01439 3.08161 3.14159 -0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14158 3.14159 0.00001 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00002 -0.00000 3.14157 -3.14159 0.00000 -0.00272 -3.14098 3.13504 -0.00321 0.00078 3.13948 -3.13700 0.00169 0.00272 -3.13504 3.14098 0.00321 1.58918 -1.55240 -1.58917 1.55244 -0.00078 -3.13948 3.13700 -0.00169 -0.00115 -3.13974 3.13752 -0.00107 0.00115 -3.13752 3.13974 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001480 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.352047e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 6 8 10 10 10 11 11 11 12 15 15 17 17 17 18 18 19 19 20 20 21 21 22 28 6 8 15 3 4 6 5 8 7 9 12 13 29 12 14 30 16 29 30 18 22 23 19 28 20 24 21 25 22 26 27 29 1.3401 1.3403 1.5806 1.3636 1.0852 1.3762 1.0852 1.3736 1.0238 1.0198 1.4635 1.1016 1.3073 1.4653 1.1022 1.303 1.2419 1.4259 1.4281 1.3969 1.395 1.0921 1.3969 2.1223 1.395 1.0921 1.3941 1.0924 1.3941 1.092 1.0924 2.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 3 3 4 2 2 5 1 1 2 1 1 3 12 12 13 12 12 14 10 10 11 1 1 29 18 18 22 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 10 10 15 11 1 1 1 2 2 2 3 3 3 6 6 6 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 29 29 29 30 8 15 15 4 6 6 5 8 8 2 7 7 3 9 9 13 29 29 14 30 30 11 16 16 29 30 30 22 23 23 19 28 28 20 24 24 21 25 25 22 26 26 21 27 27 15 28 28 15 105.698 132.5578 121.7442 130.8116 106.4941 122.6942 130.7556 106.1512 123.0933 110.6549 122.0817 127.2634 111.0018 118.958 130.0401 115.645 123.9489 120.4061 115.5022 123.6616 120.8362 115.4996 122.1583 122.3422 120.8934 112.6665 126.4401 119.8112 120.2819 119.9065 120.0185 119.9903 119.9909 119.8111 120.2821 119.9065 120.3298 119.5175 120.1524 119.6997 120.15 120.1501 120.3295 119.5174 120.1528 115.0328 118.0983 126.8689 115.4171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 18 28 29 4 -1 176.57 -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 8 8 15 15 6 6 15 15 6 6 8 8 4 4 6 6 3 3 4 4 2 2 5 5 13 13 29 29 12 12 13 13 14 14 30 30 12 14 1 1 30 30 1 29 22 22 23 23 18 18 23 23 17 17 28 28 17 17 19 19 18 18 24 24 19 19 25 25 20 20 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 8 8 8 8 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 12 12 12 12 29 29 29 29 12 12 12 12 30 30 29 29 29 29 30 30 18 18 18 18 22 22 22 22 19 19 19 19 29 29 29 29 20 20 20 20 21 21 21 21 22 22 22 2 7 2 7 3 9 3 9 29 30 29 30 5 8 5 8 1 7 1 7 1 9 1 9 11 16 11 16 15 28 15 28 10 16 10 16 15 15 10 28 10 28 11 11 19 28 19 28 21 27 21 27 20 24 20 24 10 15 10 15 21 25 21 25 22 26 22 26 17 27 17 0.0024 -180.0021 -179.992 0.0035 0.0014 -179.9986 179.9966 -0.0034 -0.0034 -180.0019 -179.9971 0.0044 -0.0071 179.9982 180.0006 0.0058 -0.0053 179.9995 -179.9984 0.0064 -0.0046 179.9953 -179.9999 0.0 -180.0018 0.0149 -0.0053 -179.9885 0.0055 -179.9973 180.0019 -0.0009 180.0029 -0.0138 0.0044 179.9877 -0.004 -180.0024 179.9966 -0.0003 -0.0052 179.9979 -179.9972 0.0044 -0.1575 -179.9616 179.6221 -0.182 0.0462 179.8808 -179.7342 0.1004 0.1563 -179.6262 179.9605 0.1779 91.0528 -88.956 -91.0443 88.9469 -0.044 -179.878 179.7394 -0.0946 -0.0669 -179.8951 179.766 -0.0622 0.0658 -179.7677 179.894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 353 A 333 A 333 594 353 75 74 1442.5138871043 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173173067 0.000000 2.233990 0.000000 2.236653 1.363575 0.000000 3.259833 1.085236 2.229662 0.000000 3.263781 2.229117 1.085175 2.781296 0.000000 1.340088 1.376170 2.195160 2.164484 3.263638 0.000000 2.073944 2.155921 3.191141 2.584110 4.238997 1.023755 0.000000 1.340282 2.188153 1.373561 3.257214 2.166096 2.136380 3.114857 0.000000 2.039601 3.189567 2.174635 4.242165 2.625289 3.096478 4.026373 1.019825 0.000000 3.774041 5.829041 6.001700 6.680950 6.986261 4.520703 4.339383 4.860083 4.931197 0.000000 3.699599 5.913791 5.509530 6.958223 6.245254 4.942659 5.272463 4.144604 3.695969 2.476999 0.000000 4.306953 6.520451 6.393459 7.484400 7.257974 5.342407 5.395396 5.094644 4.864902 1.463529 1.465315 0.000000 4.701287 6.621190 6.937341 7.384686 7.955131 5.265288 4.899976 5.867091 6.004040 1.101570 3.460166 2.179646 0.000000 4.598752 6.754366 6.183039 7.823434 6.792343 5.895057 6.305485 4.811900 4.170041 3.459372 1.102193 2.180067 4.342295 0.000000 1.580638 3.793516 3.741169 4.777337 4.692756 2.675718 2.967758 2.554207 2.703693 2.306411 2.309653 2.729036 3.334408 3.339998 0.000000 5.548571 7.761798 7.618910 8.720543 8.460127 6.572491 6.577901 6.303833 6.004747 2.370458 2.374140 1.241903 2.601951 2.604815 3.970936 0.000000 6.583690 6.492111 7.728721 6.294671 8.688782 5.686912 4.698513 7.737935 8.588581 6.601011 8.659519 8.038005 6.320866 9.749279 6.773816 8.832903 0.000000 5.848290 5.908850 7.121195 5.806407 8.120223 4.998791 3.975502 7.051234 7.885845 5.799371 7.876583 7.254426 5.544429 8.975724 5.982620 8.073457 1.396870 0.000000 6.583460 6.491865 7.728467 6.294457 8.688513 5.686709 4.698345 7.737671 8.588296 6.600767 8.659231 8.037743 6.320645 9.748972 6.773569 8.832569 2.419670 1.396863 0.000000 7.846692 7.519730 8.814812 7.167511 9.722332 6.854962 5.879671 8.950754 9.840867 7.963528 10.041196 9.409160 7.638762 11.133642 8.125123 10.181263 2.789180 2.415478 1.394952 0.000000 8.410537 7.986844 9.313202 7.568743 10.202473 7.372976 6.392128 9.502278 10.413726 8.567523 10.668596 10.028219 8.222527 11.768345 8.726051 10.796071 2.419359 2.793375 2.419362 1.394064 0.000000 7.846877 7.519929 8.815021 7.167683 9.722558 6.855121 5.879796 8.950973 9.841107 7.963733 10.041443 9.409388 7.638952 11.133910 8.125325 10.181558 1.394952 2.415486 2.789186 2.410929 1.394065 0.000000 6.366765 6.390721 7.552881 6.272968 8.509168 5.560925 4.635619 7.503022 8.311483 6.332358 8.318523 7.716929 6.085309 9.384360 6.505438 8.502065 1.092145 2.163931 3.411338 3.881308 3.407374 2.158207 0.000000 6.366317 6.390232 7.552378 6.272534 8.508635 5.560521 4.635284 7.502505 8.310932 6.331921 8.317992 7.716455 6.084925 9.383795 6.504970 8.501467 3.411341 2.163927 1.092146 2.158207 3.407377 3.881315 4.316479 0.000000 8.538142 8.148786 9.431066 7.759224 10.304670 7.545530 6.608670 9.603874 10.491039 8.680457 10.728082 10.101815 8.349573 11.807425 8.836144 10.854985 3.881540 3.403102 2.154230 1.092376 2.160221 3.403129 4.973669 2.477687 0.000000 9.448278 8.906910 10.250618 8.411737 11.102459 8.372272 7.409693 10.507524 11.436039 9.653486 11.760278 11.115113 9.287667 12.860171 9.806391 11.869119 3.409044 3.885380 3.409045 2.159889 1.092006 2.159890 4.308276 4.308276 2.491245 0.000000 8.538431 8.149093 9.431396 7.759486 10.305030 7.545770 6.608854 9.604222 10.491424 8.680791 10.728489 10.102190 8.349884 11.807870 8.836467 10.855479 2.154229 3.403109 3.881546 3.403131 2.160225 1.092375 2.477685 4.973675 4.308717 2.491253 0.000000 4.109544 4.840112 5.813243 5.124269 6.885313 3.621678 2.685405 5.416796 6.122766 3.721014 5.756293 5.160752 3.626814 6.854470 3.946075 6.047529 3.069063 2.122307 3.069067 4.384459 4.915681 4.384458 3.138748 3.138762 5.221797 6.007686 5.221791 0.000000 2.616468 4.558022 4.849222 5.381861 5.878486 3.227762 3.041991 3.833168 4.113987 1.307275 2.834427 2.446995 2.092874 3.933816 1.425871 3.565161 5.866350 5.042203 5.866137 7.235599 7.834554 7.235772 5.629380 5.628988 7.972136 8.926359 7.972410 2.922099 0.000000 2.505512 4.671346 4.208063 5.734480 4.949507 3.812846 4.299909 2.841711 2.442951 2.827505 1.302989 2.441622 3.926463 2.094016 1.428080 3.561800 8.169115 7.392512 8.168847 9.531279 10.147375 9.531506 7.850286 7.849781 10.220020 11.229674 10.220388 5.326881 2.547846 0.000000 C12H11BIN4O(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 0 353.87007 AuxInfo=1/0/N:2,3,10,11,12,1,15,6,8,29,30,16;21,20,22,19,17,18,28/E:(1,2)(3,4)(8,9)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:30nC3C3C3HHNHNHC3C3C3HHBO1C3C3C3C3C3C3HHHHHIN2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s12;;s17;s18;s19;s20;s17s21;s17;s19;s20;s21;s22;s18;s10s15;s11s15;/rC:2.3833,1.7032,.0001;1.2969,3.6552,-.0001;2.6333,3.9258,-.0001;.4387,4.3195,-.0001;3.1646,4.872,-.0002;1.1758,2.2844,.0001;.3096,1.7386,.0001;3.2696,2.7085,0;4.2655,2.4888,-.0001;2.3876,-2.0709,0;4.6995,-1.1816,-.0001;3.8231,-2.356,-.0001;1.7266,-2.952,0;5.7806,-1.3963,-.0002;2.8416,.1904,0;4.2667,-3.516,-.0004;-3.8141,-.1608,1.2097;-3.1236,-.2657,0;-3.8138,-.1608,-1.2099;-5.1924,.0521,-1.2057;-5.8844,.1597,-.0003;-5.1927,.0521,1.2052;-3.2797,-.2483,2.1582;-3.2792,-.2482,-2.1583;-5.7276,.1315,-2.1547;-6.9639,.3247,-.0005;-5.7281,.1315,2.154;-1.0264,-.5909,.0002;1.8828,-.865,.0001;4.2623,.0458,0; 0.4611011 0.1449470 0.1147239 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= 348 348 348 348 348 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -1079.95199640913 -1079.95199641 1 0.7795 8.878716833369e+02 -5.333476094106e+03 1.923155844562e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572606218 LenY= 1572481168 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. 0.7795 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9102 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.14D-14 1.08D-09 XBig12= 2.73D+02 8.25D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.14D-14 1.08D-09 XBig12= 2.98D+01 1.02D+00. 90 vectors produced by pass 2 Test12= 4.14D-14 1.08D-09 XBig12= 1.58D+00 3.03D-01. 90 vectors produced by pass 3 Test12= 4.14D-14 1.08D-09 XBig12= 3.60D-02 3.35D-02. 90 vectors produced by pass 4 Test12= 4.14D-14 1.08D-09 XBig12= 4.33D-04 4.17D-03. 90 vectors produced by pass 5 Test12= 4.14D-14 1.08D-09 XBig12= 5.54D-06 3.09D-04. 90 vectors produced by pass 6 Test12= 4.14D-14 1.08D-09 XBig12= 5.25D-08 2.71D-05. 72 vectors produced by pass 7 Test12= 4.14D-14 1.08D-09 XBig12= 4.30D-10 2.33D-06. 24 vectors produced by pass 8 Test12= 4.14D-14 1.08D-09 XBig12= 3.49D-12 1.44D-07. 3 vectors produced by pass 9 Test12= 4.14D-14 1.08D-09 XBig12= 2.97D-14 1.80D-08. 3 vectors produced by pass 10 Test12= 4.14D-14 1.08D-09 XBig12= 2.86D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 732 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.763 -30.512 223.271 0.000 0.001 128.577 272.603 -28.559 234.187 -0.001 0.002 165.048 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 C C C H H N H N H C C C H H B O C C C C C C H H H H H I N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 17 13 13 13 13 13 13 1 1 1 1 1 127 14 14 -0.02289 0.00019 -0.00104 -0.00023 -0.00014 0.01240 -0.00065 0.01424 -0.00073 0.04046 0.03679 -0.04104 -0.00384 -0.00353 0.03344 0.14182 -0.00002 0.00043 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03308 -0.03181 -25.72852 0.20840 -1.16486 -1.01910 -0.63625 4.00641 -2.90624 4.60182 -3.24669 45.48723 41.35923 -46.13314 -17.14296 -15.79685 47.97032 -85.97290 -0.02665 0.48022 -0.02665 0.02378 -0.00881 0.02377 0.01268 0.01268 0.00297 0.00253 0.00297 0.00067 -10.68743 -10.27889 -9.18058 0.07436 -0.41565 -0.36364 -0.22703 1.42959 -1.03702 1.64204 -1.15850 16.23097 14.75800 -16.46145 -6.11703 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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) 0 2-A -1079.9519964 0.779494 0. 0.750538 4.374E-9 8.24E-6 0.224295 0.2413953 -1079.7106012 -1079.709657 -1079.7793176 0.4079853,-0.4647301,0.0567448,-21.6296387,-5.6581086,0.3745403 C01 [X(C12H11B1I1N4O1)] -0.9377472 -4.0316487 -1.0324201 0.4802049 0.0718038 0.0117423 0.1489701 0.723217 0.1472717 0.031848 0.1488977 0.1851207 0.098072 0.1619144 0.0384133 -0.3272147 -0.1206805 -0.0026336 -0.0891464 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0.0682341 0.0052466 -0.0732063 0.0015107 0.1003453 0.0106173 -0.0439592 0.0173031 0.005926 -0.0070278 -0.0381593 0.0528745 -0.0477081 0.0947285 0.0509738 0.0625504 0.0515172 -0.0263875 -0.084323 -0.0439859 -0.0080823 -0.0470398 0.1067848 0.0091188 -0.0088786 0.0090576 0.0782074 -0.0125606 -0.0077245 -0.066177 -0.0113104 0.1093091 0.0248955 -0.0792763 0.024077 -0.0354366 0.8562884 0.1691122 0.0253495 0.3126836 -0.0821687 -0.0191361 0.0629152 -0.0160834 -0.0396651 -1.1823213 -0.0144162 0.0147129 -0.7412795 -0.4925921 -0.0328502 -0.1751223 -0.0481372 -0.3158038 -0.5253842 -0.3002641 -0.0750219 0.4067591 -0.7796084 -0.1163899 0.1095439 -0.101441 -0.3954295 285.7875807|34.8522968|222.1844599|5.7759861|23.6936683|134.6389448 0.000011014 -0.000006403 0.000002718 -0.000002223 -0.000004597 -0.000017189 -0.000005009 0.000004609 0.000014403 -0.000002692 0.000001879 0.000001669 -0.000000476 0.000000669 -0.000000080 0.000002926 -0.000003132 0.000006668 -0.000006137 -0.000000946 0.000000329 0.000001771 0.000013444 -0.000003204 -0.000002108 -0.000007020 -0.000002986 0.000019183 0.000010772 -0.000014011 -0.000010541 0.000005335 -0.000012135 0.000001873 0.000013771 0.000039590 0.000000487 -0.000001040 0.000001395 -0.000001001 0.000001882 0.000001313 -0.000001942 0.000003597 -0.000010224 -0.000008733 -0.000033684 -0.000022080 0.000001925 0.000001688 -0.000001082 -0.000009919 0.000004131 -0.000007384 0.000003293 -0.000003610 0.000005187 -0.000000618 -0.000000413 -0.000000929 0.000001598 0.000001013 0.000000031 0.000002039 -0.000001178 0.000000811 0.000001098 -0.000001420 0.000000644 0.000000255 0.000002489 -0.000000734 -0.000000092 -0.000000279 -0.000000407 0.000000099 0.000000684 0.000000217 -0.000001131 0.000001194 0.000000685 0.000000557 -0.000007576 0.000004331 0.000001839 0.000000589 0.000004729 0.000002666 0.000003555 0.000007727 353.87007 AuxInfo=1/0/N:2,3,10,11,12,1,15,6,8,29,30,16;21,20,22,19,17,18,28/E:(1,2)(3,4)(8,9)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:30nC3C3C3HHNHNHC3C3C3HHBO1C3C3C3C3C3C3HHHHHIN2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s12;;s17;s18;s19;s20;s17s21;s17;s19;s20;s21;s22;s18;s10s15;s11s15;/rC:2.4872,-1.4062,-.3177;1.5495,-3.3729,-.811;2.9021,-3.5307,-.8808;.7434,-4.0799,-.9785;3.5023,-4.4023,-1.1208;1.3267,-2.06,-.4639;.4224,-1.6005,-.3249;3.4459,-2.3074,-.573;4.4224,-2.0185,-.5182;2.2104,2.2343,.6383;4.5816,1.5551,.4111;3.6204,2.6201,.7093;1.4856,3.0331,.8621;5.6435,1.8457,.4645;2.8315,.0883,.0651;3.9761,3.7732,1.003;-3.8552,.2183,-1.0103;-3.1499,.0674,.1859;-3.8055,-.3926,1.3304;-5.1642,-.7034,1.2737;-5.8707,-.5563,.081;-5.2137,-.0947,-1.0587;-3.3483,.5835,-1.9062;-3.2596,-.5064,2.2695;-5.6725,-1.0608,2.1721;-6.9347,-.7988,.0403;-5.761,.0269,-1.9962;-1.0832,.5431,.2662;1.7969,1.0322,.3332;4.2372,.3375,.1005; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C12H11BIN4O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 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 0 353.87007 AuxInfo=1/0/N:2,3,10,11,12,1,15,6,8,29,30,16;21,20,22,19,17,18,28/E:(1,2)(3,4)(8,9)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:30nC3C3C3HHNHNHC3C3C3HHBO1C3C3C3C3C3C3HHHHHIN2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s12;;s17;s18;s19;s20;s17s21;s17;s19;s20;s21;s22;s18;s10s15;s11s15;/rC:2.4872,-1.4062,-.3177;1.5495,-3.3729,-.811;2.9021,-3.5307,-.8808;.7434,-4.0799,-.9785;3.5023,-4.4023,-1.1208;1.3267,-2.06,-.4639;.4224,-1.6005,-.3249;3.4459,-2.3074,-.573;4.4224,-2.0185,-.5182;2.2104,2.2343,.6383;4.5816,1.5551,.4111;3.6204,2.6201,.7093;1.4856,3.0331,.8621;5.6435,1.8457,.4645;2.8315,.0883,.0651;3.9761,3.7732,1.003;-3.8552,.2183,-1.0103;-3.1499,.0674,.1859;-3.8055,-.3926,1.3304;-5.1642,-.7034,1.2737;-5.8707,-.5563,.081;-5.2137,-.0947,-1.0587;-3.3483,.5835,-1.9062;-3.2596,-.5064,2.2695;-5.6725,-1.0608,2.1721;-6.9347,-.7988,.0403;-5.761,.0269,-1.9962;-1.0832,.5431,.2662;1.7969,1.0322,.3332;4.2372,.3375,.1005; chk=19_a_PhI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 16 12 12 12 12 12 12 1 1 1 1 1 127 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 0 0 0 0 0 0 0 1 1 1 1 1 5 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "19_a_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 872 A 762 A 762 1214 872 75 74 1442.5138871043 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0173173067 0.000000 2.233990 0.000000 2.236653 1.363575 0.000000 3.259833 1.085236 2.229662 0.000000 3.263781 2.229117 1.085175 2.781296 0.000000 1.340088 1.376170 2.195160 2.164484 3.263638 0.000000 2.073944 2.155921 3.191141 2.584110 4.238997 1.023755 0.000000 1.340282 2.188153 1.373561 3.257214 2.166096 2.136380 3.114857 0.000000 2.039601 3.189567 2.174635 4.242165 2.625289 3.096478 4.026373 1.019825 0.000000 3.774041 5.829041 6.001700 6.680950 6.986261 4.520703 4.339383 4.860083 4.931197 0.000000 3.699599 5.913791 5.509530 6.958223 6.245254 4.942659 5.272463 4.144604 3.695969 2.476999 0.000000 4.306953 6.520451 6.393459 7.484400 7.257974 5.342407 5.395396 5.094644 4.864902 1.463529 1.465315 0.000000 4.701287 6.621190 6.937341 7.384686 7.955131 5.265288 4.899976 5.867091 6.004040 1.101570 3.460166 2.179646 0.000000 4.598752 6.754366 6.183039 7.823434 6.792343 5.895057 6.305485 4.811900 4.170041 3.459372 1.102193 2.180067 4.342295 0.000000 1.580638 3.793516 3.741169 4.777337 4.692756 2.675718 2.967758 2.554207 2.703693 2.306411 2.309653 2.729036 3.334408 3.339998 0.000000 5.548571 7.761798 7.618910 8.720543 8.460127 6.572491 6.577901 6.303833 6.004747 2.370458 2.374140 1.241903 2.601951 2.604815 3.970936 0.000000 6.583690 6.492111 7.728721 6.294671 8.688782 5.686912 4.698513 7.737935 8.588581 6.601011 8.659519 8.038005 6.320866 9.749279 6.773816 8.832903 0.000000 5.848290 5.908850 7.121195 5.806407 8.120223 4.998791 3.975502 7.051234 7.885845 5.799371 7.876583 7.254426 5.544429 8.975724 5.982620 8.073457 1.396870 0.000000 6.583460 6.491865 7.728467 6.294457 8.688513 5.686709 4.698345 7.737671 8.588296 6.600767 8.659231 8.037743 6.320645 9.748972 6.773569 8.832569 2.419670 1.396863 0.000000 7.846692 7.519730 8.814812 7.167511 9.722332 6.854962 5.879671 8.950754 9.840867 7.963528 10.041196 9.409160 7.638762 11.133642 8.125123 10.181263 2.789180 2.415478 1.394952 0.000000 8.410537 7.986844 9.313202 7.568743 10.202473 7.372976 6.392128 9.502278 10.413726 8.567523 10.668596 10.028219 8.222527 11.768345 8.726051 10.796071 2.419359 2.793375 2.419362 1.394064 0.000000 7.846877 7.519929 8.815021 7.167683 9.722558 6.855121 5.879796 8.950973 9.841107 7.963733 10.041443 9.409388 7.638952 11.133910 8.125325 10.181558 1.394952 2.415486 2.789186 2.410929 1.394065 0.000000 6.366765 6.390721 7.552881 6.272968 8.509168 5.560925 4.635619 7.503022 8.311483 6.332358 8.318523 7.716929 6.085309 9.384360 6.505438 8.502065 1.092145 2.163931 3.411338 3.881308 3.407374 2.158207 0.000000 6.366317 6.390232 7.552378 6.272534 8.508635 5.560521 4.635284 7.502505 8.310932 6.331921 8.317992 7.716455 6.084925 9.383795 6.504970 8.501467 3.411341 2.163927 1.092146 2.158207 3.407377 3.881315 4.316479 0.000000 8.538142 8.148786 9.431066 7.759224 10.304670 7.545530 6.608670 9.603874 10.491039 8.680457 10.728082 10.101815 8.349573 11.807425 8.836144 10.854985 3.881540 3.403102 2.154230 1.092376 2.160221 3.403129 4.973669 2.477687 0.000000 9.448278 8.906910 10.250618 8.411737 11.102459 8.372272 7.409693 10.507524 11.436039 9.653486 11.760278 11.115113 9.287667 12.860171 9.806391 11.869119 3.409044 3.885380 3.409045 2.159889 1.092006 2.159890 4.308276 4.308276 2.491245 0.000000 8.538431 8.149093 9.431396 7.759486 10.305030 7.545770 6.608854 9.604222 10.491424 8.680791 10.728489 10.102190 8.349884 11.807870 8.836467 10.855479 2.154229 3.403109 3.881546 3.403131 2.160225 1.092375 2.477685 4.973675 4.308717 2.491253 0.000000 4.109544 4.840112 5.813243 5.124269 6.885313 3.621678 2.685405 5.416796 6.122766 3.721014 5.756293 5.160752 3.626814 6.854470 3.946075 6.047529 3.069063 2.122307 3.069067 4.384459 4.915681 4.384458 3.138748 3.138762 5.221797 6.007686 5.221791 0.000000 2.616468 4.558022 4.849222 5.381861 5.878486 3.227762 3.041991 3.833168 4.113987 1.307275 2.834427 2.446995 2.092874 3.933816 1.425871 3.565161 5.866350 5.042203 5.866137 7.235599 7.834554 7.235772 5.629380 5.628988 7.972136 8.926359 7.972410 2.922099 0.000000 2.505512 4.671346 4.208063 5.734480 4.949507 3.812846 4.299909 2.841711 2.442951 2.827505 1.302989 2.441622 3.926463 2.094016 1.428080 3.561800 8.169115 7.392512 8.168847 9.531279 10.147375 9.531506 7.850286 7.849781 10.220020 11.229674 10.220388 5.326881 2.547846 0.000000 C12H11BIN4O(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 0 353.87007 AuxInfo=1/0/N:2,3,10,11,12,1,15,6,8,29,30,16;21,20,22,19,17,18,28/E:(1,2)(3,4)(8,9)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:30nC3C3C3HHNHNHC3C3C3HHBO1C3C3C3C3C3C3HHHHHIN2N2/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s12;;s17;s18;s19;s20;s17s21;s17;s19;s20;s21;s22;s18;s10s15;s11s15;/rC:2.3833,1.7032,.0001;1.2969,3.6552,-.0001;2.6333,3.9258,-.0001;.4387,4.3195,-.0001;3.1646,4.872,-.0002;1.1758,2.2844,.0001;.3096,1.7386,.0001;3.2696,2.7085,0;4.2655,2.4888,-.0001;2.3876,-2.0709,0;4.6995,-1.1816,-.0001;3.8231,-2.356,-.0001;1.7266,-2.952,0;5.7806,-1.3963,-.0002;2.8416,.1904,0;4.2667,-3.516,-.0004;-3.8141,-.1608,1.2097;-3.1236,-.2657,0;-3.8138,-.1608,-1.2099;-5.1924,.0521,-1.2057;-5.8844,.1597,-.0003;-5.1927,.0521,1.2052;-3.2797,-.2483,2.1582;-3.2792,-.2482,-2.1583;-5.7276,.1315,-2.1547;-6.9639,.3247,-.0005;-5.7281,.1315,2.154;-1.0264,-.5909,.0002;1.8828,-.865,.0001;4.2623,.0458,0; 0.4611011 0.1449470 0.1147239 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= 836 836 836 836 836 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -1080.40975241478 -1080.50734666310 -0.097594248318 -1080.80891793731 -0.301571274214 -1080.80974577656 -0.000827839249 -1080.80981299301 -0.000067216454 -1080.80983612167 -0.000023128657 -1080.80983894969 -0.000002828016 -1080.80984040047 -0.000001450782 -1080.80984099565 -0.000000595183 -1080.80984117946 -0.000000183803 -1080.80984122355 -0.000000044098 -1080.80984123170 -0.000000008145 -1080.80984123470 -0.000000003003 -1080.80984123537 -0.000000000665 -1080.80984123560 -0.000000000230 -1080.80984123562 -0.000000000028 -1080.80984124 16 0.7767 8.925666520841e+02 -5.339760596757e+03 1.923887533640e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571324768 LenY= 1570563512 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. 0.7767 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 C C C H H N H N H C C C H H B O C C C C C C H H H H H I N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 17 13 13 13 13 13 13 1 1 1 1 1 127 14 14 -0.01591 -0.00087 -0.00140 -0.00025 -0.00016 0.00529 -0.00064 0.00629 -0.00072 0.01013 0.00904 -0.02772 -0.00367 -0.00340 0.00946 0.04466 -0.00001 0.00023 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01609 -0.01543 -17.88524 -0.97436 -1.57396 -1.11655 -0.69930 1.70897 -2.86457 2.03170 -3.20653 11.38259 10.16329 -31.16638 -16.38431 -15.19254 13.56196 -27.07437 -0.01643 0.25538 -0.01642 0.01210 -0.00292 0.01210 0.00886 0.00886 0.00257 0.00218 0.00257 0.00158 -5.19826 -4.98607 -6.38190 -0.34768 -0.56163 -0.39841 -0.24953 0.60980 -1.02215 0.72496 -1.14417 4.06159 3.62651 -11.12094 -5.84633 -5.42107 4.83924 -9.66081 -0.00586 0.09113 -0.00586 0.00432 -0.00104 0.00432 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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) GINC-BERON01 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1080.8098412 S2=0.776722 S2-1=0. 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