Gaussian 16 GINC-BERON212 GRUFOR coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 90 91 439 (5D, 7F) def2SVP 126 126 C1[X(C18H21BIN2O)] C1[X(C18H21BIN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 397.9208699999999 0 2 AuxInfo=1/0/N:8,12,28,18,19,20,22,3,2,17,24,1,16,6,7,27;34,33,35,38,36,37,44/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3C3HHNNCHHHCHHHBC3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s37;/rC:-1.4703,1.1387,.1985;-1.8982,3.3811,-.2628;-3.0651,2.7315,-.362;-1.6899,4.4363,-.441;-4.0416,3.1319,-.6362;-2.885,1.3533,-.2074;-.8478,2.4781,-.0283;-3.8864,.6454,.545;-4.8868,.8931,.1539;-3.737,-.4384,.4516;-3.8656,.9025,1.6305;.1349,2.888,.9419;.9948,2.2055,.9385;.5041,3.8957,.6915;-.2778,2.917,1.9775;-.6576,-.0014,-.6535;.9322,.015,-.3729;1.7742,.6544,-1.2975;1.5437,-.4606,.7999;3.1419,.8217,-1.0725;1.3339,1.048,-2.2178;2.9071,-.3042,1.0455;.9259,-.9739,1.5428;3.7101,.3419,.1053;3.7815,1.3291,-1.8001;3.3628,-.6738,1.9685;5.0598,.51,.3405;5.8478,-.5743,-.0591;5.763,-.7668,-1.1457;6.8952,-.3336,.1764;5.5704,-1.5054,.4705;-.9227,.0671,-1.8425;-3.2547,-7.4948,1.6316;-3.2442,-8.2333,.448;-2.9462,-7.6074,-.7622;-2.6596,-6.2419,-.7893;-2.6706,-5.5035,.3941;-2.9677,-6.1301,1.6046;-3.4892,-7.9886,2.5857;-3.4697,-9.3094,.4697;-2.9373,-8.1895,-1.695;-2.4248,-5.7486,-1.7436;-2.9761,-5.5478,2.5374;-2.2397,-3.4486,.3533; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=52_a_PhI.log chk=52_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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 6 7 8 8 8 10 12 12 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 28 28 28 33 33 33 34 34 35 35 36 36 37 37 38 6 7 16 3 4 7 5 6 8 12 9 10 11 44 13 14 15 17 32 18 19 20 21 22 23 24 25 24 26 27 28 29 30 31 34 38 39 35 40 36 41 37 42 38 44 43 1.4873 1.4944 1.639 1.3392 1.0902 1.405 1.0905 1.3985 1.4388 1.4404 1.1024 1.098 1.1157 3.3634 1.0978 1.102 1.1152 1.6144 1.2201 1.4046 1.4056 1.3961 1.0935 1.3941 1.0941 1.393 1.0936 1.3951 1.0937 1.3803 1.3987 1.1067 1.1002 1.1065 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.0997 1.3951 2.1 1.0996 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 8 7 7 7 13 13 14 1 1 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 24 27 27 27 29 29 30 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 10 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 44 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 44 13 14 15 14 15 15 17 32 32 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 28 29 30 31 30 31 31 38 39 39 35 40 40 36 41 41 37 42 42 38 44 44 37 43 43 37 103.0347 115.4779 109.7557 128.603 110.6135 120.4277 128.3691 110.9595 120.331 107.1462 116.6346 116.9414 106.8518 115.9156 116.0803 109.6024 110.2724 112.4837 108.368 108.0749 107.9248 161.1588 110.8183 109.6169 112.3618 107.779 107.9912 108.1264 113.009 111.0857 112.5076 118.7207 124.7523 116.2632 122.3927 118.4539 119.1455 122.309 118.6581 119.0326 119.6478 121.4194 118.9316 119.7469 121.212 119.0399 119.6389 120.0678 120.2929 114.0666 111.8488 107.7886 111.9859 108.7306 107.7223 108.6821 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 119.9976 119.9976 120.0 120.008 119.992 141.6159 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 7 7 16 16 6 6 16 16 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 6 9 11 8 1 1 32 32 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 22 24 24 24 38 38 39 39 34 34 39 39 33 33 40 40 34 34 41 41 35 35 42 42 36 36 44 44 36 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 10 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 37 37 6 6 6 6 7 7 7 7 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 44 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 27 27 28 28 28 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 44 44 3 8 3 8 2 12 2 12 17 32 17 32 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 44 44 44 37 18 19 18 19 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 28 28 29 30 31 35 40 35 40 37 43 37 43 36 41 36 41 37 42 37 42 38 44 38 44 33 43 33 43 10 10 -11.2798 -144.5289 -130.9257 95.8252 11.1326 142.2725 134.6574 -94.2027 168.5732 41.0214 52.6863 -74.8655 -0.3687 172.8524 -173.4386 -0.2176 -7.2384 -138.2862 179.0396 47.9919 7.6271 140.711 -178.5281 -45.4442 179.5776 -61.2042 59.3234 50.9063 170.1245 -69.3479 62.6886 -178.4741 -58.2245 -170.6785 -51.8412 68.4084 45.408 165.374 -77.8183 165.8459 -99.6268 74.2389 27.1752 -158.9591 174.0054 -4.9693 -0.3761 -179.3508 -173.605 6.5868 0.3966 -179.4116 0.0874 -179.5167 179.0553 -0.5488 -0.1287 179.4621 179.6788 -0.7303 0.2008 -179.5944 179.8148 0.0196 -0.1808 179.6139 -179.7806 0.0141 -93.6961 86.51 60.6738 -179.8548 -60.3615 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0055 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9869 -179.9563 0.0437 -0.0376 179.9881 179.9624 -0.0119 101.8194 -78.1806 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|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 463 A 439 A 764 463 1910.5987629295 44 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 71 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00063 0.00122 0.00145 0.00443 0.00530 0.00732 0.00792 0.01007 0.01256 0.01472 0.01584 0.01645 0.01802 0.01840 0.02066 0.02081 0.02106 0.02121 0.02144 0.02153 0.02155 0.02155 0.02157 0.02158 0.02162 0.02165 0.02172 0.02220 0.02336 0.02464 0.02528 0.02701 0.03194 0.03530 0.04307 0.04754 0.06767 0.07424 0.07600 0.07875 0.10116 0.10515 0.10656 0.11797 0.14517 0.14978 0.15491 0.15810 0.15902 0.15958 0.15968 0.15983 0.15993 0.15996 0.16004 0.16013 0.16019 0.16034 0.16092 0.16140 0.16211 0.16345 0.16565 0.17242 0.18112 0.21296 0.21862 0.22023 0.22262 0.22858 0.23243 0.23421 0.23778 0.23885 0.23994 0.24415 0.24579 0.25373 0.25540 0.26007 0.27586 0.31802 0.32137 0.32486 0.32928 0.32998 0.33080 0.33456 0.33493 0.33691 0.33718 0.33722 0.33729 0.33843 0.33990 0.34053 0.34225 0.34364 0.34399 0.34438 0.34788 0.34875 0.37330 0.38160 0.39677 0.40270 0.41737 0.42372 0.42502 0.42999 0.44193 0.44825 0.45297 0.45878 0.46218 0.46251 0.46460 0.46645 0.47142 0.47318 0.47666 0.54896 0.57038 0.61583 0.74336 -1.97497088e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.61053 2.61357 2.87908 2.56191 2.05210 2.60511 2.05221 2.59968 2.72591 2.73297 2.07330 2.08011 2.07694 6.98362 2.07541 2.07396 2.07690 2.96497 2.29480 2.65399 2.66739 2.63790 2.06722 2.62241 2.06829 2.64347 2.06097 2.64790 2.06337 2.55896 2.64312 2.08763 2.07355 2.08746 2.63431 2.63591 2.06424 2.63439 2.06352 2.63580 2.06432 2.63822 2.06325 2.63807 4.00268 2.06306 1.82173 2.18145 2.27781 2.27379 1.87874 2.13062 2.27512 1.87379 2.13425 1.92848 2.16712 2.18664 1.92201 2.18966 2.15936 1.90148 1.93304 1.92446 1.90643 1.90843 1.88980 2.06922 1.91395 1.89825 1.95443 1.90242 1.88731 1.90690 2.18607 2.02314 2.07379 2.11036 2.15003 2.02191 2.14298 2.07661 2.06354 2.13772 2.07971 2.06552 2.08834 2.08134 2.11349 2.09630 2.12184 2.06500 2.07857 2.17388 2.03070 2.07468 1.95395 1.86366 1.95379 1.89798 1.89492 1.89802 2.10128 2.09724 2.08467 2.08907 2.09702 2.09710 2.10079 2.09714 2.08525 2.08787 2.09560 2.09971 2.09998 2.09065 2.09256 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0.00002 0.00002 0.00011 0.00013 0.00004 0.00013 0.00004 -0.00005 -0.00005 0.00003 0.00003 0.00005 0.00004 -0.00004 -0.00005 0.00000 0.00004 0.00000 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00007 -0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00006 0.00013 0.00003 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00008 0.00008 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 -0.00075 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 0.00023 2.61054 2.61356 2.87907 2.56191 2.05210 2.60510 2.05221 2.59968 2.72590 2.73296 2.07330 2.08011 2.07694 6.98288 2.07540 2.07396 2.07690 2.96496 2.29480 2.65399 2.66739 2.63790 2.06722 2.62241 2.06829 2.64347 2.06097 2.64790 2.06337 2.55896 2.64312 2.08763 2.07355 2.08746 2.63431 2.63591 2.06424 2.63439 2.06352 2.63580 2.06432 2.63822 2.06325 2.63807 4.00268 2.06305 1.82173 2.18144 2.27782 2.27379 1.87874 2.13063 2.27512 1.87379 2.13425 1.92848 2.16710 2.18666 1.92201 2.18965 2.15936 1.90148 1.93301 1.92448 1.90643 1.90844 1.88980 2.06932 1.91394 1.89826 1.95443 1.90242 1.88731 1.90690 2.18609 2.02314 2.07377 2.11032 2.15006 2.02191 2.14298 2.07660 2.06354 2.13772 2.07971 2.06552 2.08834 2.08135 2.11349 2.09630 2.12184 2.06500 2.07857 2.17388 2.03070 2.07468 1.95395 1.86365 1.95379 1.89798 1.89492 1.89802 2.10128 2.09724 2.08467 2.08906 2.09702 2.09710 2.10079 2.09715 2.08525 2.08787 2.09560 2.09971 2.09998 2.09064 2.09257 2.08738 2.09550 2.10030 2.27436 0.00790 3.10476 -3.06881 0.02805 -0.00548 -2.98460 3.06619 0.08706 -2.89298 0.22764 0.33131 -2.83124 -0.01273 3.13733 3.13692 0.00379 0.00113 2.98364 -3.13321 -0.15070 -0.00747 -3.10372 -3.14143 0.04551 3.02263 -1.16330 0.92812 -0.17030 1.92696 -2.26481 0.60355 2.68243 -1.49160 -2.35441 -0.27553 1.83363 0.10625 2.20055 -2.00582 -2.25684 -2.43642 0.75228 0.72669 -2.36779 -3.13292 0.02057 -0.03513 3.11835 3.12372 0.00544 0.02705 -3.09124 0.01824 -3.12812 -3.13516 0.00167 -0.00221 -3.13314 3.11625 -0.01467 0.00852 3.14074 -3.12821 0.00400 -0.01624 3.13397 3.11503 -0.01795 -0.00378 3.12867 1.06759 -3.14020 -1.06486 0.00008 -3.14150 -3.14157 0.00004 -0.00003 -3.14157 -3.14157 0.00008 0.00005 -3.14152 -3.14156 0.00006 -0.00022 3.14142 3.14135 -0.00020 0.00026 3.14063 -3.14138 -0.00101 -0.00014 3.14139 -3.14051 0.00103 1.07888 -2.06393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001707 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.457478e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 6 7 8 8 8 10 12 12 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 28 28 28 33 33 33 34 34 35 35 36 36 37 37 38 6 7 16 3 4 7 5 6 8 12 9 10 11 44 13 14 15 17 32 18 19 20 21 22 23 24 25 24 26 27 28 29 30 31 34 38 39 35 40 36 41 37 42 38 44 43 1.3814 1.383 1.5235 1.3557 1.0859 1.3786 1.086 1.3757 1.4425 1.4462 1.0971 1.1007 1.0991 3.6956 1.0983 1.0975 1.099 1.569 1.2144 1.4044 1.4115 1.3959 1.0939 1.3877 1.0945 1.3989 1.0906 1.4012 1.0919 1.3541 1.3987 1.1047 1.0973 1.1046 1.394 1.3949 1.0923 1.3941 1.092 1.3948 1.0924 1.3961 1.0918 1.396 2.1181 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 8 7 7 7 13 13 14 1 1 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 24 27 27 27 29 29 30 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 10 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 44 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 44 13 14 15 14 15 15 17 32 32 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 28 29 30 31 30 31 31 38 39 39 35 40 40 36 41 41 37 42 42 38 44 44 37 43 43 37 104.3773 124.988 130.5086 130.2787 107.6439 122.0758 130.3545 107.3602 122.2836 110.4937 124.1666 125.2854 110.1229 125.4583 123.722 108.9469 110.7549 110.2634 109.2304 109.3451 108.2776 118.5575 109.6614 108.7616 111.9806 109.0008 108.1348 109.2573 125.2523 115.9175 118.8196 120.9145 123.1877 115.8471 122.784 118.9808 118.2319 122.4826 119.1586 118.3458 119.6531 119.2522 121.0941 120.1091 121.5726 118.3156 119.0932 124.5543 116.3505 118.8705 111.9531 106.7797 111.944 108.7464 108.5707 108.7483 120.3944 120.163 119.4426 119.6946 120.1503 120.1551 120.3664 120.1575 119.4761 119.6263 120.069 120.3047 120.3198 119.7852 119.895 119.5984 120.0636 120.3381 130.3103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 7 7 16 16 6 6 16 16 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 6 9 11 8 1 1 32 32 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 22 24 24 24 38 38 39 39 34 34 39 39 33 33 40 40 34 34 41 41 35 35 42 42 36 36 44 44 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 10 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 37 6 6 6 6 7 7 7 7 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 44 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 27 27 28 28 28 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 44 3 8 3 8 2 12 2 12 17 32 17 32 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 44 44 44 37 18 19 18 19 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 28 28 29 30 31 35 40 35 40 37 43 37 43 36 41 36 41 37 42 37 42 38 44 38 44 33 43 33 43 10 0.4527 177.8911 -175.8275 1.611 -0.3141 -171.0048 175.6771 4.9865 -165.7529 13.0461 18.9885 -162.2125 -0.7295 179.7551 179.7324 0.217 0.0651 170.9499 -179.519 -8.6342 -0.4277 -177.8312 -179.9908 2.6057 173.1563 -66.6783 53.1512 -9.7835 110.3819 -129.7886 34.5936 153.7048 -85.4493 -134.8842 -15.7729 105.0729 6.1221 126.1181 -114.8899 -129.3378 -139.5968 43.1039 41.6361 -135.6632 -179.5021 1.1794 -2.0134 178.6682 178.9756 0.3108 1.5501 -177.1148 1.0454 -179.2278 -179.6314 0.0955 -0.1269 -179.5158 178.5483 -0.8406 0.4886 179.9506 -179.2331 0.2289 -0.9309 179.5635 178.4776 -1.0279 -0.2177 179.2577 61.1692 -179.9196 -61.0112 0.0043 -179.9946 -179.9987 0.0024 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0305339000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 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8.410529 7.842474 7.102545 4.586345 4.462471 5.393717 3.723793 4.790876 3.447170 3.862464 2.169026 3.394651 4.956014 1.091888 2.479323 2.146394 4.306362 0.000000 6.768941 8.216268 8.889555 8.707400 9.961935 8.107000 6.869347 8.786045 9.826829 8.848682 8.425342 6.012486 5.440718 6.773603 5.449868 5.769313 4.200426 3.686032 3.620540 2.437075 4.572425 2.341256 4.477427 1.354144 2.736181 2.532833 0.000000 7.732840 9.274814 9.910106 9.789926 10.983852 9.064317 7.907977 9.656222 10.729043 9.584248 9.313265 7.043113 6.326589 7.766146 6.609684 6.613473 5.077085 4.218078 4.785671 2.823831 4.865792 3.630758 5.735254 2.370442 2.545584 3.929964 1.398681 0.000000 7.690622 9.158171 9.834169 9.637949 10.910554 9.032477 7.803943 9.668380 10.746313 9.510180 9.440598 6.865613 6.042733 7.500101 6.567689 6.615693 5.139260 4.155960 5.034067 2.820795 4.667112 4.021515 6.031666 2.713473 2.340900 4.455323 2.081354 1.104726 0.000000 8.687007 10.135488 10.828850 10.591781 11.906281 10.028927 8.784926 10.659214 11.721491 10.629553 10.295084 7.849472 7.191839 8.519000 7.330191 7.619610 6.064117 5.286772 5.620102 3.898990 5.961362 4.351526 6.488175 3.258058 3.633160 4.408382 2.011579 1.097273 1.789852 0.000000 7.877881 9.615274 10.115143 10.228956 11.166784 9.150715 8.237414 9.583544 10.667244 9.454991 9.165510 7.531067 6.785037 8.340541 7.152916 6.614949 5.143891 4.154942 5.029802 2.821317 4.664680 4.013369 6.016921 2.712212 2.341564 4.436875 2.081177 1.104638 1.793858 1.789802 0.000000 2.326618 4.544814 4.187354 5.590924 4.990442 2.857895 3.633763 2.743628 3.832227 2.521291 2.512905 4.362750 4.024573 5.314744 4.739800 1.214357 2.402778 2.989727 3.590648 4.351388 2.789879 4.779509 3.856832 5.099573 5.030913 5.710549 6.438536 7.134898 7.145001 8.179200 6.959152 0.000000 7.805532 8.292348 8.373151 8.657950 8.823978 8.082678 7.943362 8.345634 8.885339 7.494017 9.085006 7.911209 7.156217 7.863950 8.893281 7.720021 8.176579 7.763846 9.326125 8.520979 7.009280 9.980997 9.875961 9.614569 8.416869 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10.742689 8.295658 1.092347 2.160268 3.403090 3.882082 3.399858 2.153324 0.000000 9.259271 9.309704 9.383799 9.496757 9.654158 9.353388 9.229242 9.650684 10.005128 8.851547 10.520889 9.239539 8.636982 8.983724 10.277697 9.433616 10.012191 9.743741 11.093788 10.527820 9.049239 11.802887 11.530990 11.541117 10.481007 12.703242 12.471529 12.511430 11.661010 13.425486 12.676230 9.389370 2.159819 1.091969 2.159906 3.409216 3.881673 3.409450 2.491343 0.000000 7.943069 7.529614 7.567984 7.595343 7.683074 7.819269 7.755748 8.228719 8.409095 7.602405 9.222364 7.953300 7.611079 7.570290 9.040576 8.487769 9.299110 9.385494 10.271291 10.344633 8.844048 11.163313 10.485910 11.200147 10.556274 11.986161 12.255430 12.572715 11.842684 13.513875 12.815132 8.560893 3.403091 2.160284 1.092393 2.153667 3.400398 3.882729 4.308800 2.491396 0.000000 5.483610 5.142209 5.151197 5.356514 5.384199 5.356325 5.339302 5.869702 6.128815 5.342594 6.858314 5.704330 5.445072 5.456251 6.803233 6.134632 7.061731 7.353327 8.005063 8.434469 6.918741 9.013193 8.134288 9.212219 8.820634 9.824816 10.366309 10.858461 10.271361 11.834683 11.089099 6.281620 3.881568 3.408378 2.159540 1.091823 2.163199 3.412391 4.973905 4.309534 2.479385 0.000000 6.480663 7.475033 7.555785 8.028481 8.188472 6.972797 6.827577 7.191512 7.930050 6.331972 7.740591 6.763660 5.865483 6.983292 7.634421 6.062321 6.355295 5.774438 7.573549 6.516504 4.946954 8.169988 8.243010 7.701283 6.368190 9.180572 8.654029 8.610547 7.857386 9.600990 8.607014 5.915341 2.159453 3.408496 3.882066 3.412534 2.163400 1.091722 2.478729 4.309439 4.974450 4.315986 0.000000 3.451879 4.424503 4.448336 5.112721 5.161306 3.881174 3.834461 4.331068 5.098857 3.695574 4.979388 4.138745 3.498684 4.490214 5.092795 3.435570 4.209956 4.320952 5.376505 5.482991 3.806908 6.354424 5.751235 6.406024 5.872657 7.303962 7.625465 8.083559 7.609168 9.123660 8.175943 3.516724 4.377323 4.907831 4.376393 3.061598 2.118127 3.063140 5.215114 5.999799 5.213828 3.130084 3.133400 0.000000 C18H21BIN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 AuxInfo=1/0/N:8,12,28,18,19,20,22,3,2,17,24,1,16,6,7,27;34,33,35,38,36,37,44/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3C3HHNNCHHHCHHHBC3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s37;/rC:-.8353,2.3198,-.1839;.0263,3.4917,1.5509;.4848,4.0624,.4098;.2126,3.7501,2.589;1.1374,4.9182,.2645;-.0435,3.3539,-.6445;-.7784,2.431,1.1935;.23,3.6059,-2.0382;.7793,4.5513,-2.1281;.8337,2.7933,-2.4704;-.7097,3.6756,-2.604;-1.2978,1.4643,2.1354;-1.1736,.4508,1.731;-.7334,1.5465,3.073;-2.366,1.6223,2.3402;-1.5074,1.2747,-1.0655;-2.647,.2994,-.6054;-2.6593,-1.0425,-1.0198;-3.7395,.7079,.1896;-3.6589,-1.9409,-.6426;-1.8484,-1.408,-1.6565;-4.7505,-.1628,.5709;-3.8092,1.7543,.5028;-4.7141,-1.5033,.1647;-3.6048,-2.9741,-.9878;-5.5931,.1712,1.1799;-5.7339,-2.2874,.5876;-5.7584,-3.631,.1998;-4.8734,-4.1824,.5647;-6.6581,-4.0732,.6459;-5.8147,-3.7429,-.8978;-1.1264,1.2278,-2.2176;4.7605,-3.1207,-.0694;5.774,-2.4384,.602;5.5763,-1.1134,.9877;4.3719,-.4691,.7055;3.3614,-1.1586,.0327;3.5523,-2.4856,-.3565;4.9072,-4.1591,-.3751;6.7183,-2.9395,.8247;6.3653,-.5715,1.5141;4.2222,.5687,1.01;2.7623,-3.0251,-.8825;1.5297,-.1855,-.3969; 0.2554030 0.1122532 0.0862047 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= 447 447 447 447 447 MxSgAt= 44 MxSgA2= 44. 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= 453 453 453 453 453 MxSgAt= 44 MxSgA2= 44. 1 0.7590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C H H N N C H H H C H H H B C C C C H C H C H H O C H H H H C C C C C C H H H H H I 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 0.14487 -0.00704 -0.00532 0.00013 0.00081 0.06215 0.14013 0.04926 -0.00043 0.00138 0.00258 0.04952 0.00140 -0.00041 0.00230 0.02276 -0.00734 0.00036 0.00404 -0.00262 -0.00031 -0.00197 -0.00018 0.00286 0.00011 0.00009 0.00136 0.00117 -0.00001 0.00000 -0.00001 -0.00295 0.00019 -0.00003 0.00011 -0.00009 0.00251 0.00010 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 162.86420 -7.90875 -5.97559 0.56925 3.63067 20.08015 45.27571 55.37645 -1.93171 6.16480 11.53262 55.66676 6.25143 -1.85215 10.29558 32.63918 -8.24895 0.40361 4.54441 -2.94874 -1.39301 -2.21269 -0.81141 3.21230 0.47381 0.40222 -0.82540 1.31570 -0.04725 0.01392 -0.04186 -13.17169 0.21454 -0.03726 0.11861 -0.10010 2.81717 0.11602 0.03771 0.01134 0.02417 0.07337 0.11088 0.00896 58.11400 -2.82204 -2.13224 0.20312 1.29551 7.16510 16.15550 19.75969 -0.68928 2.19975 4.11513 19.86328 2.23067 -0.66089 3.67372 11.64647 -2.94343 0.14402 1.62156 -1.05218 -0.49706 -0.78954 -0.28953 1.14623 0.16907 0.14352 -0.29452 0.46947 -0.01686 0.00497 -0.01494 -4.69999 0.07655 -0.01330 0.04232 -0.03572 1.00524 0.04140 0.01346 0.00405 0.00862 0.02618 0.03956 0.00320 54.32565 -2.63808 -1.99324 0.18988 1.21106 6.69802 15.10235 18.47159 -0.64435 2.05635 3.84687 18.56843 2.08525 -0.61781 3.43424 10.88726 -2.75155 0.13463 1.51585 -0.98359 -0.46466 -0.73808 -0.27066 1.07151 0.15805 0.13416 -0.27533 0.43887 -0.01576 0.00464 -0.01396 -4.39360 0.07156 -0.01243 0.03956 -0.03339 0.93971 0.03870 0.01258 0.00378 0.00806 0.02448 0.03699 0.00299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.287151 -0.001623 -0.010433 0.002972 -0.003350 -0.171766 -0.211219 0.016972 0.000737 0.011053 -0.001157 0.015212 0.000270 0.008738 0.001957 0.030349 -0.009070 -0.004687 0.002665 -0.001153 -0.001747 -0.001243 -0.002712 0.000608 -0.000341 -0.000481 0.000415 -0.000602 -0.000307 -0.000157 -0.000292 -0.007116 0.000447 0.000328 0.000370 0.000481 0.003346 0.000541 0.000247 0.000189 0.000221 0.000465 0.000489 0.000983 -0.293326 0.015207 0.001261 0.001284 0.007233 -0.218505 -0.094396 -0.000460 0.003537 -0.004849 0.000356 -0.009823 0.003916 -0.005501 -0.006903 0.031198 0.011300 0.004114 0.003096 0.000989 0.001097 0.001392 0.003797 0.002376 0.000897 0.001228 -0.000514 0.001314 0.000570 0.000453 0.000703 -0.005622 -0.000124 -0.000220 -0.000087 -0.000334 -0.001079 -0.000461 -0.000119 -0.000073 -0.000095 -0.000233 -0.000288 -0.000217 0.580477 -0.013583 0.009172 -0.004256 -0.003883 0.390271 0.305614 -0.016512 -0.004274 -0.006203 0.000801 -0.005389 -0.004186 -0.003237 0.004946 -0.061547 -0.002230 0.000573 -0.005761 0.000164 0.000650 -0.000149 -0.001085 -0.002984 -0.000555 -0.000747 0.000099 -0.000712 -0.000263 -0.000296 -0.000411 0.012737 -0.000323 -0.000109 -0.000283 -0.000147 -0.002268 -0.000081 -0.000128 -0.000115 -0.000126 -0.000232 -0.000201 -0.000767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 0.004927 -0.004311 -0.006146 -0.004798 -0.000773 -0.005833 0.042946 0.020408 0.007272 0.001376 0.006029 0.014869 0.007280 0.001279 0.000607 -0.094716 0.005243 -0.004669 -0.007486 0.005081 0.001396 0.005109 -0.000891 -0.007153 0.001027 0.000647 -0.000896 0.000172 0.000292 0.000300 0.000098 -0.006601 -0.000241 -0.000259 -0.000232 -0.000525 -0.001862 -0.000525 -0.000152 -0.000129 -0.000176 -0.000401 -0.000316 -0.001034 -0.115083 -0.004979 0.007625 -0.000533 -0.000386 0.169634 -0.094501 -0.010554 -0.000418 -0.001457 -0.005137 0.022232 0.003232 0.003948 0.007173 0.046956 -0.006242 0.005598 0.006959 -0.003454 -0.001678 -0.002976 -0.001110 0.006582 -0.000187 0.000037 0.001791 0.000049 -0.000028 0.000022 -0.000006 0.003489 -0.000070 -0.000003 0.000112 0.000223 0.000059 -0.000380 -0.000113 0.000005 0.000119 0.000327 -0.000304 0.000035 -0.042979 -0.017390 -0.003612 0.000374 0.001420 -0.016122 -0.266115 -0.005765 -0.000426 0.000426 -0.004778 0.012820 0.004928 0.000301 0.000450 -0.027530 0.000837 -0.010833 -0.004013 0.002623 -0.003053 0.003735 0.001713 -0.006433 -0.000297 0.000571 -0.001058 -0.000244 -0.000262 0.000019 0.000107 -0.005682 0.000047 -0.000033 -0.000030 -0.000258 0.000058 0.000153 0.000036 -0.000004 -0.000055 -0.000165 0.000095 -0.000178 0.9862 0.098 0.1333 -0.1035 0.994 0.0352 -0.1291 -0.0485 0.9904 -0.3022 -0.2954 0.5976 -40.555 -39.634 80.19 -14.471 -14.143 28.614 -13.528 -13.221 26.748 1 C 13 0.278 0.4184 0.8647 0.9578 -0.0521 -0.2827 -0.0733 0.9068 -0.4152 -0.0236 1.0E-4 0.0235 -3.167 0.011 3.156 -1.13 0.004 1.126 -1.056 0.004 1.053 2 C 13 0.9202 0.3011 -0.2502 -0.1512 0.8628 0.4823 0.3612 -0.406 0.8395 -0.0145 3.0E-4 0.0142 -1.948 0.043 1.905 -0.695 0.015 0.68 -0.65 0.014 0.636 3 C 13 0.067 -0.0093 0.9977 0.6407 0.7669 -0.0359 0.7648 -0.6417 -0.0573 -0.0043 -0.0027 0.007 -2.292 -1.463 3.755 -0.818 -0.522 1.34 -0.764 -0.488 1.252 4 H 1 0.3512 -0.0922 0.9317 0.9333 0.1144 -0.3405 -0.0752 0.9891 0.1262 -0.0042 -0.0033 0.0075 -2.225 -1.763 3.987 -0.794 -0.629 1.423 -0.742 -0.588 1.33 5 H 1 0.6922 0.7005 -0.1738 -0.67 0.7132 0.2059 0.2682 -0.026 0.963 -0.2203 -0.2177 0.4379 -8.495 -8.395 16.891 -3.031 -2.996 6.027 -2.834 -2.8 5.634 6 N 14 0.703 0.5801 0.4114 0.6943 -0.6851 -0.2205 -0.1539 -0.4407 0.8844 -0.2311 -0.2236 0.4547 -8.912 -8.623 17.535 -3.18 -3.077 6.257 -2.973 -2.876 5.849 7 N 14 0.2859 -0.0163 0.9581 -0.5055 0.8468 0.1652 0.8141 0.5316 -0.2339 -0.0196 -0.0138 0.0333 -2.625 -1.847 4.473 -0.937 -0.659 1.596 -0.876 -0.616 1.492 8 C 13 0.7713 -0.6343 0.0525 -0.0132 0.0665 0.9977 0.6363 0.7703 -0.0429 -0.0053 -0.0043 0.0096 -2.813 -2.293 5.105 -1.004 -0.818 1.822 -0.938 -0.765 1.703 9 H 1 0.1035 -0.3262 0.9396 -0.0513 0.9417 0.3326 0.9933 0.0826 -0.0807 -0.0065 -0.0048 0.0113 -3.474 -2.547 6.021 -1.24 -0.909 2.149 -1.159 -0.85 2.009 10 H 1 0.804 -0.5617 0.1951 0.2093 0.5745 0.7913 0.5565 0.5954 -0.5795 -0.0066 -0.004 0.0106 -3.529 -2.149 5.678 -1.259 -0.767 2.026 -1.177 -0.717 1.894 11 H 1 -0.264 -0.542 0.7979 -0.5824 0.7489 0.3161 0.7689 0.3812 0.5134 -0.0215 -0.016 0.0374 -2.879 -2.144 5.023 -1.027 -0.765 1.792 -0.96 -0.715 1.675 12 C 13 0.1013 -0.4812 0.8708 0.8157 -0.4609 -0.3496 0.5696 0.7457 0.3458 -0.0065 -0.0052 0.0118 -3.486 -2.79 6.276 -1.244 -0.995 2.239 -1.163 -0.931 2.093 13 H 1 -0.0993 0.9943 0.0391 -0.281 -0.0657 0.9575 0.9546 0.0841 0.2859 -0.0056 -0.0044 0.01 -2.997 -2.356 5.353 -1.069 -0.841 1.91 -1.0 -0.786 1.786 14 H 1 -0.0731 0.9973 0.0064 0.7725 0.0606 -0.6321 0.6307 0.0413 0.7749 -0.0069 -0.0039 0.0108 -3.705 -2.062 5.767 -1.322 -0.736 2.058 -1.236 -0.688 1.924 15 H 1 -0.5346 -0.2459 0.8085 0.4816 0.6976 0.5305 0.6945 -0.673 0.2545 -0.0842 -0.0551 0.1393 -14.42 -9.438 23.858 -5.146 -3.368 8.513 -4.81 -3.148 7.958 16 B 11 0.8563 -0.1952 0.4782 -0.4528 0.1615 0.8768 0.2484 0.9674 -0.0499 -0.0138 0.0011 0.0126 -1.845 0.154 1.691 -0.658 0.055 0.603 -0.616 0.051 0.564 17 C 13 -0.4656 0.4524 0.7607 0.8207 0.5423 0.1798 -0.3311 0.708 -0.6237 -0.0093 -0.0065 0.0158 -1.247 -0.878 2.126 -0.445 -0.313 0.759 -0.416 -0.293 0.709 18 C 13 -0.5006 -0.0214 0.8654 0.5388 0.7747 0.3309 0.6776 -0.6319 0.3762 -0.0097 -0.0038 0.0135 -1.3 -0.513 1.813 -0.464 -0.183 0.647 -0.434 -0.171 0.605 19 C 13 0.6828 -0.5472 0.4841 -0.3458 0.3416 0.8739 0.6436 0.7641 -0.044 -0.0077 0.0026 0.0051 -1.03 0.343 0.687 -0.367 0.122 0.245 -0.343 0.114 0.229 20 C 13 0.8172 0.1497 0.5566 -0.4792 0.713 0.5118 0.3202 0.685 -0.6544 -0.0026 -0.002 0.0047 -1.406 -1.084 2.49 -0.502 -0.387 0.888 -0.469 -0.362 0.831 21 H 1 0.6507 -0.5592 0.5137 -0.5806 0.0698 0.8112 0.4895 0.8261 0.2793 -0.008 0.0023 0.0057 -1.071 0.309 0.762 -0.382 0.11 0.272 -0.357 0.103 0.254 22 C 13 0.8931 0.0036 0.4498 -0.4191 -0.3567 0.8349 -0.1634 0.9342 0.317 -0.0033 -0.0013 0.0045 -1.747 -0.672 2.419 -0.623 -0.24 0.863 -0.583 -0.224 0.807 23 H 1 -0.4831 0.1933 0.8539 0.6443 0.7389 0.1973 -0.5928 0.6455 -0.4815 -0.0082 -0.0056 0.0137 -1.096 -0.749 1.844 -0.391 -0.267 0.658 -0.365 -0.25 0.615 24 C 13 0.8731 -0.4847 0.0517 0.0358 0.1695 0.9849 0.4861 0.8581 -0.1653 -9.0E-4 -6.0E-4 0.0015 -0.492 -0.327 0.819 -0.176 -0.117 0.292 -0.164 -0.109 0.273 25 H 1 0.3944 -0.3398 0.8538 0.8702 -0.1607 -0.4658 0.2955 0.9267 0.2323 -0.001 -6.0E-4 0.0016 -0.511 -0.331 0.842 -0.182 -0.118 0.3 -0.17 -0.11 0.281 26 H 1 -0.5587 0.2953 0.775 0.4957 0.8681 0.0266 0.6649 -0.399 0.6314 -0.0016 -0.0011 0.0027 0.115 0.077 -0.192 0.041 0.027 -0.069 0.039 0.026 -0.064 27 O 17 -0.4031 0.1392 0.9045 0.9113 -0.0297 0.4107 0.084 0.9898 -0.1149 -8.0E-4 -6.0E-4 0.0014 -0.104 -0.079 0.182 -0.037 -0.028 0.065 -0.035 -0.026 0.061 28 C 13 0.8132 -0.3601 -0.4572 0.5161 0.083 0.8525 0.2691 0.9292 -0.2534 -4.0E-4 -3.0E-4 7.0E-4 -0.224 -0.163 0.388 -0.08 -0.058 0.138 -0.075 -0.054 0.129 29 H 1 -0.4516 0.1566 0.8784 0.8077 -0.3465 0.477 0.379 0.9249 0.03 -3.0E-4 -3.0E-4 6.0E-4 -0.162 -0.145 0.308 -0.058 -0.052 0.11 -0.054 -0.049 0.103 30 H 1 0.1222 -0.1045 0.987 0.988 -0.0823 -0.1311 0.0949 0.9911 0.0932 -4.0E-4 -3.0E-4 7.0E-4 -0.226 -0.16 0.386 -0.081 -0.057 0.138 -0.075 -0.053 0.129 31 H 1 0.7274 0.6842 0.0523 -0.6451 0.656 0.3918 0.2338 -0.3187 0.9186 -0.0131 -0.0025 0.0156 -6.976 -1.346 8.322 -2.489 -0.48 2.969 -2.327 -0.449 2.776 32 H 1 0.0325 -0.18 0.9831 0.3559 0.9212 0.1569 0.9339 -0.3448 -0.094 -3.0E-4 -2.0E-4 5.0E-4 -0.045 -0.028 0.073 -0.016 -0.01 0.026 -0.015 -0.009 0.024 33 C 13 0.3643 0.9199 0.145 -0.0709 -0.1279 0.9893 0.9286 -0.3707 0.0186 -3.0E-4 -1.0E-4 4.0E-4 -0.044 -0.014 0.058 -0.016 -0.005 0.021 -0.015 -0.005 0.019 34 C 13 -0.1846 -0.0608 0.9809 0.3619 0.9237 0.1254 0.9137 -0.3782 0.1485 -3.0E-4 -2.0E-4 5.0E-4 -0.041 -0.024 0.065 -0.014 -0.009 0.023 -0.014 -0.008 0.022 35 C 13 0.355 0.8836 0.3054 -0.4061 -0.1485 0.9017 0.8421 -0.4441 0.3061 -6.0E-4 -2.0E-4 8.0E-4 -0.085 -0.028 0.113 -0.03 -0.01 0.04 -0.028 -0.009 0.038 36 C 13 -0.054 -0.1314 0.9899 0.3384 0.9302 0.142 0.9395 -0.3426 0.0057 -0.0023 -0.0017 0.004 -0.306 -0.234 0.54 -0.109 -0.084 0.193 -0.102 -0.078 0.18 37 C 13 0.3981 0.9172 0.0182 0.3374 -0.1648 0.9268 0.853 -0.3628 -0.3751 -7.0E-4 -2.0E-4 9.0E-4 -0.092 -0.033 0.125 -0.033 -0.012 0.045 -0.031 -0.011 0.042 38 C 13 0.3852 0.8906 0.2418 0.1434 -0.3166 0.9377 0.9116 -0.3266 -0.2496 -2.0E-4 -2.0E-4 3.0E-4 -0.093 -0.084 0.177 -0.033 -0.03 0.063 -0.031 -0.028 0.059 39 H 1 0.37 0.9123 0.1754 -0.0825 -0.1558 0.9843 0.9253 -0.3787 0.0176 -1.0E-4 -1.0E-4 2.0E-4 -0.067 -0.061 0.129 -0.024 -0.022 0.046 -0.023 -0.02 0.043 40 H 1 0.37 0.9191 0.1353 -0.3033 -0.0181 0.9527 0.8781 -0.3936 0.272 -2.0E-4 -2.0E-4 3.0E-4 -0.093 -0.087 0.18 -0.033 -0.031 0.064 -0.031 -0.029 0.06 41 H 1 0.3302 0.9153 0.2305 -0.4021 -0.0845 0.9117 0.854 -0.3937 0.3402 -4.0E-4 -4.0E-4 8.0E-4 -0.224 -0.192 0.416 -0.08 -0.069 0.148 -0.075 -0.064 0.139 42 H 1 0.3685 0.9217 0.121 0.266 -0.2293 0.9363 0.8908 -0.3128 -0.3296 -4.0E-4 -3.0E-4 7.0E-4 -0.214 -0.166 0.38 -0.076 -0.059 0.136 -0.071 -0.055 0.127 43 H 1 8.73396113e-01 1.49079510e-01 -1.55257863e-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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 6 6 6 1 1 7 7 6 1 1 1 6 1 1 1 5 6 6 6 6 1 6 1 6 1 1 8 6 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 53 -0.015811049 0.002005383 -0.057540625 0.009819143 -0.004350547 -0.006247595 -0.005435877 -0.007155888 -0.008023814 0.000106715 -0.000927629 0.002901788 0.000540204 0.000211766 0.002273623 0.037251247 0.010980941 0.024662077 -0.027411273 -0.026824437 0.025881541 -0.008789284 -0.006421067 0.005915139 0.001243852 -0.001814242 -0.000327771 -0.000832186 -0.001176688 -0.000462377 0.000297911 -0.001070176 -0.006420914 0.013259358 0.006393647 0.009709792 -0.000600158 0.000372782 -0.000474236 -0.000114776 -0.001156409 -0.000681790 0.001242915 -0.000164953 -0.006543774 0.029356804 0.072193439 0.008190447 -0.010996154 -0.015589082 0.005083045 -0.002141568 -0.001200716 -0.006033467 -0.003031105 -0.001440830 0.002400846 -0.003085787 0.002278661 -0.000882000 0.001326448 -0.000250783 -0.001218109 -0.000577960 -0.001553991 0.001312960 0.000931343 0.000820930 0.001479594 0.008465440 0.000373615 0.002554233 -0.001185822 -0.000192874 0.000538048 -0.000595119 0.000153719 -0.000851670 -0.013162190 0.001835648 -0.000986263 0.004254949 -0.004701241 -0.001609697 0.000134477 0.000600696 0.000544969 -0.001365932 0.000067582 -0.000127436 0.000158414 0.000687675 0.000183962 -0.013694575 -0.024264771 0.004583197 -0.000619820 -0.002206292 0.000810220 -0.001065653 -0.005538292 0.000333857 -0.000330065 -0.001839683 -0.000950779 0.001962677 0.003436994 -0.008804509 -0.001113184 -0.006183836 -0.000097329 -0.000227217 0.004758123 0.008449391 0.001237816 0.003178363 -0.004130354 0.001024825 0.005037929 -0.000123773 0.000190220 0.003593867 0.004049750 -0.001174363 -0.002772007 0.004421345 -0.000048101 -0.003201641 -0.004209426 0.000604455 0.003016315 0.000467886 0.072193439 0.011293700 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7568 0.7589 0.7584 0.7593 0.7600 0.7605 0.7599 0.7603 0.7600 0.7602 0.7602 0.7603 0.7602 0.7601 0.7599 0.7597 0.7595 0.7592 0.7595 0.7596 0.7596 0.7600 0.7606 0.7603 0.7606 0.7605 0.7603 0.7602 0.7602 0.7601 0.7600 0.7600 0.7600 0.7600 0.7602 0.7603 0.7607 0.7608 0.7608 0.7608 0.7607 0.7606 0.7606 0.7606 0.7606 0.7606 0.7605 0.7605 0.7605 0.7605 0.7605 0.7605 0.7605 0.7605 0.7605 0.7604 0.7605 0.7605 0.7604 0.7605 0.7606 0.7604 0.7605 0.7604 0.7605 0.7605 0.7605 0.7605 0.7605 open 1 1 1 -1204.93571163960 -1204.93571179659 -0.000000156989 -1204.93571180704 -0.000000010453 -1204.93571180733 -0.000000000284 -1204.93571180743 -0.000000000102 -1204.93571180745 -0.000000000016 -1204.93571181 6 0.7605 1.010699855651e+03 -6.748367842852e+03 2.525523045044e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572423742 LenY= 1572208910 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. 0.7605 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C H H N N C H H H C H H H B C C C C H C H C H H O C H H H H C C C C C C H H H H H I 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.02752 -0.00307 -0.00434 -0.00047 -0.00044 0.06172 0.05674 -0.00724 0.00022 0.00326 0.00180 -0.00630 0.00175 0.00055 0.00295 0.04397 -0.03149 0.02379 0.02527 -0.00770 -0.00094 -0.00709 -0.00069 0.01074 0.00044 0.00043 0.00495 -0.00036 0.00021 -0.00002 0.00018 -0.00638 0.00203 -0.00050 0.00210 -0.00056 0.03851 -0.00073 0.00008 0.00004 0.00008 0.00029 0.00028 0.00010 -30.93632 -3.45426 -4.87771 -2.10828 -1.96307 19.94297 18.33383 -8.14243 1.00134 14.55372 8.06349 -7.08004 7.83395 2.46046 13.19304 63.07399 -35.39837 26.74417 28.41184 -8.65102 -4.18456 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1.89813 1.90342 1.90405 1.90978 1.91320 1.91995 1.93157 1.93627 1.95581 1.96266 1.97233 1.97649 1.99591 2.00837 2.00965 2.02538 2.02885 2.04593 2.05105 2.05666 2.05966 2.06586 2.06975 2.08863 2.08908 2.10086 2.10474 2.13730 2.14772 2.16036 2.17326 2.17728 2.18731 2.19602 2.21563 2.21836 2.22039 2.23720 2.24573 2.25840 2.25974 2.27242 2.29570 2.31667 2.34864 2.35107 2.35905 2.36846 2.37448 2.37858 2.38626 2.39711 2.40173 2.40996 2.42471 2.42574 2.42592 2.42740 2.43968 2.44962 2.46559 2.47245 2.49065 2.50700 2.52317 2.53353 2.57773 2.60121 2.60762 2.61933 2.66121 2.68052 2.68814 2.69756 2.72378 2.72508 2.73183 2.74361 2.74842 2.76355 2.77132 2.79509 2.80720 2.80799 2.80817 2.82828 2.84474 2.85235 2.87619 2.89068 2.89289 2.89623 2.94954 2.95067 2.95852 2.96254 2.96883 2.99108 2.99643 2.99883 3.02198 3.03947 3.04866 3.07488 3.10053 3.10603 3.14035 3.18869 3.19380 3.22113 3.22544 3.28291 3.30678 3.43002 3.47449 3.50572 3.59767 3.60505 3.67932 3.79933 18.88318 19.06967 19.68168 56.64785 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0.21479 0.21872 0.22388 0.22455 0.22710 0.22773 0.23034 0.23323 0.23726 0.25405 0.25848 0.27096 0.29405 0.29890 0.30468 0.31630 0.32874 0.33520 0.34445 0.35509 0.36210 0.36783 0.36860 0.38235 0.38550 0.39487 0.40169 0.40835 0.42390 0.43213 0.43903 0.44424 0.44841 0.45766 0.46334 0.47264 0.47874 0.49227 0.49298 0.49515 0.50214 0.50492 0.50991 0.51604 0.52434 0.52820 0.53100 0.53472 0.54365 0.54532 0.55713 0.55809 0.56370 0.56524 0.56836 0.57188 0.57974 0.58300 0.59130 0.59861 0.60631 0.61482 0.62126 0.62448 0.63596 0.64316 0.65256 0.65828 0.66860 0.67350 0.68240 0.68965 0.69476 0.69883 0.70251 0.70753 0.71167 0.72005 0.72077 0.72576 0.72837 0.73034 0.73703 0.74342 0.74651 0.74762 0.75259 0.75404 0.75501 0.75969 0.76173 0.77145 0.77416 0.78072 0.78252 0.78883 0.79693 0.80121 0.80517 0.80720 0.81149 0.81600 0.82072 0.82639 0.83062 0.83678 0.84110 0.84753 0.85461 0.86173 0.86478 0.87245 0.88819 0.90941 0.91592 0.92719 0.93401 0.94711 0.94985 0.95508 0.96758 0.98404 0.98604 1.00025 1.02046 1.02709 1.04129 1.05085 1.06804 1.09889 1.10523 1.12299 1.15052 1.15471 1.17431 1.19367 1.19961 1.21112 1.23249 1.24924 1.25578 1.25991 1.27123 1.29073 1.30906 1.31103 1.32091 1.32139 1.32442 1.33795 1.34483 1.35142 1.35552 1.35656 1.36216 1.37026 1.37652 1.38246 1.39138 1.40808 1.41731 1.43095 1.44278 1.53316 1.54860 1.55710 1.57034 1.57334 1.58740 1.59937 1.60383 1.60730 1.62411 1.63803 1.65123 1.65582 1.68247 1.68758 1.71726 1.73275 1.73940 1.74517 1.75114 1.76620 1.78575 1.79222 1.80146 1.81139 1.81198 1.81626 1.82323 1.82909 1.83196 1.83389 1.83966 1.85087 1.85854 1.86585 1.86882 1.87255 1.87643 1.88127 1.88529 1.89191 1.89967 1.90434 1.90613 1.91129 1.91420 1.92142 1.93285 1.93662 1.95731 1.96547 1.97261 1.97878 1.99732 2.00903 2.01039 2.02621 2.02890 2.04767 2.05244 2.05883 2.05970 2.06590 2.07056 2.08969 2.09026 2.10162 2.10624 2.13822 2.15070 2.16293 2.17350 2.18126 2.18842 2.19733 2.21751 2.21890 2.22079 2.23828 2.24687 2.25919 2.26142 2.27225 2.29588 2.31716 2.34961 2.35165 2.36038 2.36913 2.37498 2.38106 2.38628 2.39917 2.40237 2.41040 2.42530 2.42582 2.42699 2.42880 2.44098 2.45048 2.46806 2.47428 2.49174 2.50791 2.52378 2.53472 2.57945 2.60294 2.60776 2.62511 2.66336 2.68060 2.68856 2.69917 2.72520 2.72543 2.73357 2.74483 2.74878 2.76708 2.77450 2.79647 2.80723 2.80812 2.80992 2.83322 2.85027 2.85288 2.87796 2.89232 2.89646 2.89801 2.95052 2.95310 2.95866 2.96416 2.96956 2.99204 2.99713 2.99931 3.02357 3.04108 3.05104 3.07546 3.10088 3.10890 3.14230 3.18883 3.19459 3.22191 3.22794 3.28312 3.30740 3.43282 3.47638 3.50700 3.59891 3.60548 3.67956 3.79977 18.88340 19.06991 19.68145 56.64790 2-A. 1.20654845e+00 7.07849295e-01 7.70375582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0667 1.7992 1.9581 4.0591 -155.9264 -126.7075 -153.4191 7.6798 0.0150 4.9367 -10.5754 18.6435 -8.0681 7.6798 0.0150 4.9367 161.3002 -3.5445 4.4484 17.9659 -68.5064 25.5455 22.1170 26.8342 -21.3792 -9.9415 -10502.1822 -4074.4748 -1001.2791 121.2802 131.1640 307.8612 -11.9179 -86.4345 34.4977 -2153.9398 -2041.3567 -869.0559 51.3057 -38.0737 42.5471 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1204.9357118 0.760464 0. 0.750099 5.304E-9 1.746E-6 6.4853873,0.1838937,-6.669281,-11.7680378,1.3797241,-2.7129182 C01 [X(C18H21B1I1N2O1)] -1.3081218 -0.0875829 -0.9118306 -0.000000927 -0.000001254 -0.000002714 0.000002232 0.000002965 0.000000990 0.000001516 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AuxInfo=1/0/N:8,12,28,18,19,20,22,3,2,17,24,1,16,6,7,27;34,33,35,38,36,37,44/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3C3HHNNCHHHCHHHBC3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s37;/rC:-1.544,.8091,.6844;-2.8118,1.4596,-1.0748;-3.6235,1.4025,.0096;-3.0341,1.7208,-2.1051;-4.6843,1.6142,.1059;-2.8519,1.0128,1.0798;-1.5448,1.0999,-.6677;-3.338,.7863,2.4189;-4.3741,1.1407,2.4865;-3.3041,-.2848,2.6702;-2.7189,1.3307,3.1458;-.4467,.8605,-1.578;.0827,-.0561,-1.2853;-.8494,.7327,-2.5909;.2763,1.6882,-1.5771;-.431,.2855,1.5834;1.102,.345,1.2549;1.9468,-.7361,1.5549;1.7301,1.4816,.7015;3.317,-.7211,1.289;1.517,-1.6351,2.0063;3.0914,1.5255,.4358;1.1305,2.3728,.4913;3.8991,.4162,.7193;3.9172,-1.5981,1.5344;3.5632,2.4156,.0146;5.2144,.5385,.4215;6.0717,-.5316,.6974;5.7896,-1.4416,.1382;7.0763,-.2218,.3832;6.0957,-.7741,1.7748;-.7846,-.1924,2.6423;-2.2432,-6.8104,-.8585;-3.3968,-6.8132,-1.6411;-4.0741,-5.6178,-1.8772;-3.6035,-4.4219,-1.3351;-2.4477,-4.4266,-.5522;-1.7643,-5.6199,-.3116;-1.7064,-7.7426,-.6686;-3.7682,-7.7475,-2.0672;-4.9789,-5.6113,-2.4892;-4.1377,-3.4884,-1.5232;-.8603,-5.6239,.3004;-1.7277,-2.6131,.272; Gaussian 16 GINC-BERON212 GRUFOR coments ES64L-G16RevC.02 126 C1[X(C18H21BIN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 AuxInfo=1/0/N:8,12,28,18,19,20,22,3,2,17,24,1,16,6,7,27;34,33,35,38,36,37,44/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3C3HHNNCHHHCHHHBC3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s37;/rC:-1.544,.8091,.6844;-2.8118,1.4596,-1.0748;-3.6235,1.4025,.0096;-3.0341,1.7208,-2.1051;-4.6843,1.6142,.1059;-2.8519,1.0128,1.0798;-1.5448,1.0999,-.6677;-3.338,.7863,2.4189;-4.3741,1.1407,2.4865;-3.3041,-.2848,2.6702;-2.7189,1.3307,3.1458;-.4467,.8605,-1.578;.0827,-.0561,-1.2853;-.8494,.7327,-2.5909;.2763,1.6882,-1.5771;-.431,.2855,1.5834;1.102,.345,1.2549;1.9468,-.7361,1.5549;1.7301,1.4816,.7015;3.317,-.7211,1.289;1.517,-1.6351,2.0063;3.0914,1.5255,.4358;1.1305,2.3728,.4913;3.8991,.4162,.7193;3.9172,-1.5981,1.5344;3.5632,2.4156,.0146;5.2144,.5385,.4215;6.0717,-.5316,.6974;5.7896,-1.4416,.1382;7.0763,-.2218,.3831;6.0957,-.7741,1.7748;-.7846,-.1924,2.6423;-2.2432,-6.8104,-.8585;-3.3968,-6.8132,-1.6411;-4.0741,-5.6178,-1.8772;-3.6035,-4.4219,-1.3351;-2.4477,-4.4266,-.5522;-1.7643,-5.6199,-.3116;-1.7064,-7.7426,-.6686;-3.7682,-7.7475,-2.0672;-4.9789,-5.6113,-2.4892;-4.1377,-3.4884,-1.5232;-.8603,-5.6239,.3004;-1.7277,-2.6131,.272; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "52_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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 6 7 8 8 8 10 12 12 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 28 28 28 33 33 33 34 34 35 35 36 36 37 37 38 6 7 16 3 4 7 5 6 8 12 9 10 11 44 13 14 15 17 32 18 19 20 21 22 23 24 25 24 26 27 28 29 30 31 34 38 39 35 40 36 41 37 42 38 44 43 1.3814 1.383 1.5235 1.3557 1.0859 1.3786 1.086 1.3757 1.4425 1.4462 1.0971 1.1007 1.0991 3.6956 1.0983 1.0975 1.099 1.569 1.2144 1.4044 1.4115 1.3959 1.0939 1.3877 1.0945 1.3989 1.0906 1.4012 1.0919 1.3541 1.3987 1.1047 1.0973 1.1046 1.394 1.3949 1.0923 1.3941 1.092 1.3948 1.0924 1.3961 1.0918 1.396 2.1181 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 6 6 6 9 9 10 8 7 7 7 13 13 14 1 1 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 24 27 27 27 29 29 30 34 34 38 33 33 35 34 34 36 35 35 37 36 36 38 33 33 37 10 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 10 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 28 28 28 28 28 28 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 44 7 16 16 4 7 7 5 6 6 3 8 8 2 12 12 9 10 11 10 11 11 44 13 14 15 14 15 15 17 32 32 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 27 27 28 29 30 31 30 31 31 38 39 39 35 40 40 36 41 41 37 42 42 38 44 44 37 43 43 37 104.3773 124.988 130.5086 130.2787 107.6439 122.0758 130.3545 107.3602 122.2836 110.4937 124.1666 125.2854 110.1229 125.4583 123.722 108.9469 110.7549 110.2634 109.2304 109.3451 108.2776 118.5575 109.6614 108.7616 111.9806 109.0008 108.1348 109.2573 125.2523 115.9175 118.8196 120.9145 123.1877 115.8471 122.784 118.9808 118.2319 122.4826 119.1586 118.3458 119.6531 119.2522 121.0941 120.1091 121.5726 118.3156 119.0932 124.5543 116.3505 118.8705 111.9531 106.7797 111.944 108.7464 108.5707 108.7483 120.3944 120.163 119.4426 119.6946 120.1503 120.1551 120.3664 120.1575 119.4761 119.6263 120.069 120.3047 120.3198 119.7852 119.895 119.5984 120.0636 120.3381 130.3103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 7 7 16 16 6 6 16 16 6 6 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 1 3 3 3 1 1 1 2 2 2 6 9 11 8 1 1 32 32 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 20 22 24 24 24 38 38 39 39 34 34 39 39 33 33 40 40 34 34 41 41 35 35 42 42 36 36 44 44 36 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 10 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 37 37 6 6 6 6 7 7 7 7 16 16 16 16 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 44 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 27 27 28 28 28 34 34 34 34 38 38 38 38 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 44 44 3 8 3 8 2 12 2 12 17 32 17 32 5 6 5 6 1 12 1 12 1 8 1 8 9 10 11 9 10 11 13 14 15 13 14 15 44 44 44 37 18 19 18 19 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 27 22 27 20 27 20 27 28 28 29 30 31 35 40 35 40 37 43 37 43 36 41 36 41 37 42 37 42 38 44 38 44 33 43 33 43 10 10 0.4527 177.8911 -175.8275 1.611 -0.3141 -171.0048 175.6771 4.9865 -165.7529 13.0461 18.9885 -162.2125 -0.7295 179.7551 179.7324 0.217 0.0651 170.9499 -179.519 -8.6342 -0.4277 -177.8312 -179.9908 2.6057 173.1563 -66.6783 53.1512 -9.7835 110.3819 -129.7886 34.5936 153.7048 -85.4493 -134.8842 -15.7729 105.0729 6.1221 126.1181 -114.8899 -129.3378 -139.5968 43.1039 41.6361 -135.6632 -179.5021 1.1794 -2.0134 178.6682 178.9756 0.3108 1.5501 -177.1148 1.0454 -179.2278 -179.6314 0.0955 -0.1269 -179.5158 178.5483 -0.8406 0.4886 179.9506 -179.2331 0.2289 -0.9309 179.5635 178.4776 -1.0279 -0.2177 179.2577 61.1692 -179.9196 -61.0112 0.0043 -179.9946 -179.9987 0.0024 -0.0018 -179.9984 -179.9989 0.0046 0.0028 -179.9953 -179.9983 0.0036 -0.0123 179.9905 179.9859 -0.0113 0.0148 179.9447 -179.9881 -0.0581 -0.0078 179.9888 -179.9376 0.0589 61.8018 -118.268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00080 0.00103 0.00126 0.00393 0.00408 0.00619 0.00714 0.00822 0.01175 0.01337 0.01449 0.01541 0.01580 0.01609 0.01666 0.01791 0.01843 0.01888 0.01979 0.02005 0.02227 0.02312 0.02417 0.02452 0.02503 0.02643 0.02704 0.02770 0.02804 0.02879 0.02980 0.03029 0.03245 0.03373 0.03878 0.04641 0.05293 0.05622 0.05906 0.06006 0.08657 0.08703 0.08880 0.09542 0.10271 0.10658 0.10794 0.10975 0.11404 0.11466 0.11584 0.11698 0.11942 0.12197 0.12486 0.12600 0.12933 0.13287 0.13468 0.13914 0.14020 0.15483 0.16141 0.16433 0.17762 0.18123 0.18528 0.18866 0.19064 0.19118 0.19200 0.19297 0.19846 0.20835 0.21480 0.22244 0.22367 0.23559 0.25198 0.26113 0.28309 0.28782 0.29026 0.32160 0.32988 0.33155 0.33172 0.34132 0.34467 0.34844 0.34942 0.35112 0.35154 0.35239 0.35734 0.35977 0.36307 0.36392 0.36519 0.36527 0.36580 0.36680 0.37239 0.37414 0.38200 0.38305 0.39171 0.39605 0.41636 0.41992 0.42856 0.43211 0.43234 0.44609 0.45893 0.46848 0.48343 0.49111 0.49161 0.50416 0.51533 0.52853 0.54856 0.56620 0.57137 Angle between quadratic step and forces= 80.36 degrees. 1 2 0.00035349 0.00000071 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.61053 2.61357 2.87908 2.56191 2.05210 2.60511 2.05221 2.59968 2.72591 2.73297 2.07330 2.08011 2.07694 6.98362 2.07541 2.07396 2.07690 2.96497 2.29480 2.65399 2.66739 2.63790 2.06722 2.62241 2.06829 2.64347 2.06097 2.64790 2.06337 2.55896 2.64312 2.08763 2.07355 2.08746 2.63431 2.63591 2.06424 2.63439 2.06352 2.63580 2.06432 2.63822 2.06325 2.63807 4.00268 2.06306 1.82173 2.18145 2.27781 2.27379 1.87874 2.13062 2.27512 1.87379 2.13425 1.92848 2.16712 2.18664 1.92201 2.18966 2.15936 1.90148 1.93304 1.92446 1.90643 1.90843 1.88980 2.06922 1.91395 1.89825 1.95443 1.90242 1.88731 1.90690 2.18607 2.02314 2.07379 2.11036 2.15003 2.02191 2.14298 2.07661 2.06354 2.13772 2.07971 2.06552 2.08834 2.08134 2.11349 2.09630 2.12184 2.06500 2.07857 2.17388 2.03070 2.07468 1.95395 1.86366 1.95379 1.89798 1.89492 1.89802 2.10128 2.09724 2.08467 2.08907 2.09702 2.09710 2.10079 2.09714 2.08525 2.08787 2.09560 2.09971 2.09998 2.09065 2.09256 2.08739 2.09550 2.10030 2.27434 0.00790 3.10479 -3.06877 0.02812 -0.00548 -2.98460 3.06614 0.08703 -2.89293 0.22770 0.33141 -2.83114 -0.01273 3.13732 3.13692 0.00379 0.00114 2.98364 -3.13320 -0.15070 -0.00746 -3.10374 -3.14143 0.04548 3.02215 -1.16376 0.92766 -0.17075 1.92653 -2.26524 0.60377 2.68266 -1.49137 -2.35417 -0.27529 1.83387 0.10685 2.20118 -2.00521 -2.25737 -2.43642 0.75230 0.72669 -2.36777 -3.13290 0.02058 -0.03514 3.11835 3.12371 0.00542 0.02705 -3.09124 0.01824 -3.12811 -3.13516 0.00167 -0.00222 -3.13314 3.11626 -0.01467 0.00853 3.14073 -3.12821 0.00399 -0.01625 3.13397 3.11502 -0.01794 -0.00380 3.12864 1.06760 -3.14019 -1.06485 0.00008 -3.14150 -3.14157 0.00004 -0.00003 -3.14156 -3.14157 0.00008 0.00005 -3.14151 -3.14156 0.00006 -0.00021 3.14143 3.14135 -0.00020 0.00026 3.14063 -3.14138 -0.00101 -0.00014 3.14140 -3.14050 0.00103 1.07864 -2.06417 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00091 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00001 0.00002 -0.00000 0.00015 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00000 0.00006 0.00001 -0.00008 -0.00008 0.00008 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00004 0.00002 -0.00006 0.00000 0.00004 -0.00003 0.00006 -0.00001 -0.00019 -0.00019 -0.00021 -0.00022 -0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00004 0.00002 0.00009 0.00002 -0.00004 0.00001 -0.00005 0.00079 0.00076 0.00074 0.00085 0.00083 0.00080 0.00001 -0.00002 -0.00002 -0.00008 -0.00011 -0.00011 -0.00098 -0.00101 -0.00098 0.00101 0.00015 0.00008 0.00015 0.00008 -0.00006 -0.00006 0.00000 0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00010 0.00013 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00091 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00001 0.00002 -0.00000 0.00015 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00000 0.00006 0.00001 -0.00008 -0.00008 0.00008 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00004 0.00002 -0.00006 0.00000 0.00004 -0.00003 0.00006 -0.00001 -0.00019 -0.00019 -0.00021 -0.00022 -0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00004 0.00002 0.00009 0.00002 -0.00004 0.00001 -0.00005 0.00079 0.00076 0.00074 0.00085 0.00083 0.00080 0.00001 -0.00002 -0.00002 -0.00008 -0.00011 -0.00011 -0.00098 -0.00101 -0.00098 0.00101 0.00015 0.00008 0.00015 0.00008 -0.00006 -0.00006 0.00000 0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00010 0.00013 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 2.61054 2.61356 2.87906 2.56191 2.05210 2.60510 2.05221 2.59968 2.72591 2.73296 2.07329 2.08010 2.07695 6.98271 2.07540 2.07396 2.07689 2.96497 2.29481 2.65399 2.66738 2.63790 2.06722 2.62241 2.06829 2.64347 2.06097 2.64790 2.06337 2.55896 2.64312 2.08763 2.07354 2.08746 2.63431 2.63591 2.06423 2.63439 2.06352 2.63580 2.06432 2.63822 2.06325 2.63807 4.00268 2.06305 1.82173 2.18143 2.27783 2.27379 1.87874 2.13063 2.27511 1.87379 2.13426 1.92848 2.16709 2.18667 1.92201 2.18967 2.15936 1.90149 1.93297 1.92450 1.90644 1.90845 1.88980 2.06937 1.91396 1.89825 1.95443 1.90240 1.88733 1.90690 2.18613 2.02316 2.07372 2.11028 2.15011 2.02192 2.14298 2.07660 2.06354 2.13772 2.07971 2.06552 2.08834 2.08134 2.11349 2.09630 2.12184 2.06500 2.07857 2.17388 2.03070 2.07468 1.95395 1.86365 1.95379 1.89799 1.89491 1.89801 2.10128 2.09724 2.08467 2.08907 2.09701 2.09711 2.10079 2.09714 2.08525 2.08787 2.09561 2.09971 2.09998 2.09062 2.09258 2.08739 2.09551 2.10029 2.27433 0.00786 3.10481 -3.06882 0.02812 -0.00544 -2.98463 3.06620 0.08702 -2.89312 0.22751 0.33120 -2.83136 -0.01276 3.13727 3.13694 0.00379 0.00110 2.98368 -3.13318 -0.15061 -0.00744 -3.10378 -3.14143 0.04543 3.02293 -1.16299 0.92840 -0.16990 1.92735 -2.26443 0.60378 2.68263 -1.49140 -2.35425 -0.27540 1.83376 0.10587 2.20017 -2.00619 -2.25636 -2.43627 0.75239 0.72684 -2.36769 -3.13297 0.02053 -0.03514 3.11836 3.12376 0.00547 0.02704 -3.09126 0.01826 -3.12809 -3.13515 0.00169 -0.00220 -3.13314 3.11627 -0.01466 0.00851 3.14075 -3.12824 0.00400 -0.01624 3.13394 3.11503 -0.01796 -0.00370 3.12877 1.06758 -3.14021 -1.06487 0.00008 -3.14149 -3.14158 0.00003 -0.00004 -3.14158 -3.14156 0.00008 0.00004 -3.14153 -3.14157 0.00005 -0.00021 3.14142 3.14136 -0.00019 0.00025 3.14064 -3.14138 -0.00099 -0.00013 3.14141 -3.14052 0.00102 1.07866 -2.06413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002599 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.169805e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 463 A 439 A 439 764 463 91 90 2007.2425485609 44 44 44 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 -0.0333182104 0.000000 2.263871 0.000000 2.265302 1.355703 0.000000 3.291330 1.085927 2.218273 0.000000 3.293018 2.218990 1.085981 2.760971 0.000000 1.381435 2.200780 1.375694 3.267746 2.160506 0.000000 1.383039 1.378562 2.207104 2.160931 3.274035 2.184028 0.000000 2.495465 3.596657 2.503179 4.629509 2.801414 1.442488 3.583461 0.000000 3.371473 3.901908 2.601314 4.818174 2.446948 2.076588 4.237416 1.097142 0.000000 2.870198 4.160584 3.166699 5.186456 3.476662 2.101848 4.019273 1.100747 1.791899 0.000000 2.776793 4.223511 3.264800 5.274769 3.630961 2.094490 3.996794 1.099070 1.791803 1.782817 0.000000 2.514958 2.491118 3.592460 2.777098 4.621686 3.587719 1.446223 4.933542 5.658837 5.246270 5.262826 0.000000 2.697171 3.274128 4.188081 3.680174 5.239205 3.917685 2.089629 5.111956 5.960029 5.212378 5.422792 1.098257 0.000000 3.349027 2.584209 3.860925 2.446456 4.770312 4.190768 2.077751 5.594113 6.194332 5.894090 6.063153 1.097491 1.787602 0.000000 3.033262 3.137014 4.219881 3.352371 5.238782 4.159421 2.118801 5.463003 6.199879 5.895052 5.603942 1.099047 1.779175 1.791096 0.000000 1.523545 3.756688 3.730465 4.737231 4.694534 2.577444 2.640342 3.065825 4.134590 3.124231 2.961008 3.213313 2.934364 4.219018 3.529424 0.000000 2.746335 4.689085 4.999929 5.503591 6.034243 4.013735 3.357336 4.611240 5.669055 4.670514 4.375670 3.269451 2.766328 4.329914 3.241291 1.568996 0.000000 3.915489 5.863479 6.163530 6.651387 7.182904 5.129471 4.527904 5.567118 6.659105 5.386908 5.345151 4.253592 3.464714 5.211882 4.298532 2.588116 1.404429 0.000000 3.342466 4.876891 5.398650 5.534554 6.443282 4.621389 3.570002 5.396127 6.368948 5.686711 5.078436 3.212490 3.004308 4.249019 2.710727 2.622728 1.411524 2.386074 0.000000 5.131967 6.921404 7.370033 7.603932 8.418691 6.411395 5.548175 6.916533 8.003386 6.777697 6.640017 4.988712 4.186958 5.875930 4.823460 3.892036 2.458474 1.395918 2.777682 0.000000 4.134224 6.148933 6.295928 6.991328 7.254364 5.192049 4.899552 5.441020 6.530029 5.050445 5.295019 4.788715 3.922452 5.686922 5.042323 2.768129 2.158209 1.093928 3.385517 2.142420 0.000000 4.697037 6.093762 6.729522 6.634447 7.783163 6.000037 4.784663 6.768779 7.751611 7.012291 6.414160 4.125040 3.810037 5.031829 3.464540 3.906689 2.453994 2.770847 1.387719 2.413779 3.864571 0.000000 3.104125 4.339169 4.875883 4.950800 5.876719 4.249202 3.181313 5.118641 5.983322 5.610399 4.790656 3.009421 3.186552 4.013709 2.340190 2.826313 2.166969 3.385672 1.094492 3.871629 4.302106 2.136808 0.000000 5.457381 7.024486 7.620070 7.599211 8.688232 6.786877 5.659230 7.443191 8.490813 7.495540 7.107870 4.935687 4.336650 5.797026 4.473938 4.417431 2.848764 2.416113 2.416617 1.398865 3.396837 1.401207 3.397828 0.000000 6.028402 7.838133 8.257701 8.519436 9.292143 7.269350 6.477757 7.687967 8.783657 7.427031 7.430429 5.897056 5.003181 6.720922 5.808388 4.738883 3.432024 2.150793 3.868008 1.090620 2.446359 3.412607 4.961995 2.173035 0.000000 5.395678 6.537714 7.257776 6.964240 8.286837 6.652541 5.318676 7.487463 8.410529 7.842474 7.102545 4.586345 4.462471 5.393717 3.723793 4.790876 3.447170 3.862464 2.169026 3.394651 4.956014 1.091888 2.479323 2.146394 4.306362 0.000000 6.768941 8.216268 8.889555 8.707400 9.961935 8.107000 6.869347 8.786045 9.826829 8.848682 8.425342 6.012486 5.440718 6.773603 5.449868 5.769313 4.200426 3.686032 3.620540 2.437075 4.572425 2.341256 4.477427 1.354144 2.736181 2.532833 0.000000 7.732840 9.274814 9.910106 9.789926 10.983852 9.064317 7.907977 9.656222 10.729043 9.584248 9.313265 7.043113 6.326589 7.766146 6.609684 6.613473 5.077085 4.218078 4.785671 2.823831 4.865792 3.630758 5.735254 2.370442 2.545584 3.929964 1.398681 0.000000 7.690622 9.158171 9.834169 9.637949 10.910554 9.032477 7.803943 9.668380 10.746313 9.510180 9.440598 6.865613 6.042733 7.500101 6.567689 6.615693 5.139260 4.155960 5.034067 2.820795 4.667112 4.021515 6.031666 2.713473 2.340900 4.455323 2.081354 1.104726 0.000000 8.687007 10.135488 10.828850 10.591781 11.906281 10.028927 8.784926 10.659214 11.721491 10.629553 10.295084 7.849472 7.191839 8.519000 7.330191 7.619610 6.064117 5.286772 5.620102 3.898990 5.961362 4.351526 6.488175 3.258058 3.633160 4.408382 2.011579 1.097273 1.789852 0.000000 7.877881 9.615274 10.115143 10.228956 11.166784 9.150715 8.237414 9.583544 10.667244 9.454991 9.165510 7.531067 6.785037 8.340541 7.152916 6.614949 5.143891 4.154942 5.029802 2.821317 4.664680 4.013369 6.016921 2.712212 2.341564 4.436875 2.081177 1.104638 1.793858 1.789802 0.000000 2.326618 4.544814 4.187354 5.590924 4.990442 2.857895 3.633763 2.743628 3.832227 2.521291 2.512905 4.362750 4.024573 5.314744 4.739800 1.214357 2.402778 2.989727 3.590648 4.351388 2.789879 4.779509 3.856832 5.099573 5.030913 5.710549 6.438536 7.134898 7.145001 8.179200 6.959152 0.000000 7.805532 8.292348 8.373151 8.657950 8.823978 8.082678 7.943362 8.345634 8.885339 7.494017 9.085006 7.911209 7.156217 7.863950 8.893281 7.720021 8.176579 7.763846 9.326125 8.520979 7.009280 9.980997 9.875961 9.614569 8.416869 10.935966 10.548002 10.534752 9.712989 11.480579 10.625846 7.627614 0.000000 8.181733 8.312800 8.382923 8.554277 8.702342 8.303405 8.185048 8.616235 9.014228 7.824053 9.470818 8.221473 7.608625 8.020721 9.261214 8.341779 8.936786 8.700550 10.028741 9.527583 8.016373 10.767761 10.460708 10.538751 9.527599 11.677080 11.508910 11.600842 10.789316 12.539140 11.757870 8.306972 1.394019 0.000000 7.366711 7.233757 7.283351 7.415411 7.523756 7.362228 7.279287 7.746658 8.050382 7.050708 8.680316 7.430718 6.968567 7.157989 8.508460 7.752218 8.494523 8.477085 9.525681 9.414402 7.886954 10.378876 9.825847 10.330623 9.573751 11.244682 11.378050 11.637636 10.899258 12.591940 11.841600 7.789803 2.410823 1.394059 0.000000 5.973571 5.940259 5.977593 6.216857 6.299106 5.994373 5.930783 6.425597 6.792673 5.766080 7.345255 6.158562 5.714043 5.977615 7.241893 6.382977 7.181479 7.262458 8.212535 8.275037 6.719503 9.128527 8.480259 9.160607 8.530465 9.996772 10.268757 10.624294 9.964097 11.603982 10.819142 6.454031 2.789747 2.419673 1.394804 0.000000 5.455148 5.920588 5.972953 6.367554 6.475088 5.693316 5.600986 6.065835 6.628672 5.317107 6.847964 5.745387 5.103047 5.773146 6.772120 5.552638 6.215635 6.113171 7.343816 7.095956 5.482458 8.190562 7.753981 8.083963 7.270855 9.125125 9.181935 9.450508 8.788570 10.452820 9.578381 5.558666 2.412062 2.789704 2.412419 1.396086 0.000000 6.509459 7.197177 7.271412 7.662539 7.812355 6.863794 6.732831 7.139452 7.768277 6.302808 7.821470 6.733144 5.942625 6.810843 7.692476 6.343723 6.800731 6.411520 7.979210 7.237413 5.658502 8.671423 8.538614 8.340915 7.201500 9.646666 9.336268 9.397425 8.644147 10.381632 9.466521 6.256440 1.394866 2.420030 2.790347 2.421911 1.396008 0.000000 8.659667 9.277301 9.368451 9.663445 9.849757 9.001484 8.844035 9.216160 9.797172 8.325821 9.894431 8.742299 7.916026 8.732745 9.679766 8.435035 8.774829 8.208655 9.938455 8.852672 7.405968 10.494672 10.569578 9.995735 8.615909 11.464126 10.847325 10.694147 9.825701 11.610596 10.742689 8.295658 1.092347 2.160268 3.403090 3.882082 3.399858 2.153324 0.000000 9.259271 9.309704 9.383799 9.496757 9.654158 9.353388 9.229242 9.650684 10.005128 8.851547 10.520889 9.239539 8.636982 8.983724 10.277697 9.433616 10.012191 9.743741 11.093788 10.527820 9.049239 11.802887 11.530990 11.541117 10.481007 12.703242 12.471529 12.511430 11.661010 13.425486 12.676230 9.389370 2.159819 1.091969 2.159906 3.409216 3.881673 3.409450 2.491343 0.000000 7.943069 7.529614 7.567984 7.595343 7.683074 7.819269 7.755748 8.228719 8.409095 7.602405 9.222364 7.953300 7.611079 7.570290 9.040576 8.487769 9.299110 9.385494 10.271291 10.344633 8.844048 11.163313 10.485910 11.200147 10.556274 11.986161 12.255430 12.572715 11.842684 13.513875 12.815132 8.560893 3.403091 2.160284 1.092393 2.153667 3.400398 3.882729 4.308800 2.491396 0.000000 5.483610 5.142209 5.151197 5.356514 5.384199 5.356325 5.339302 5.869702 6.128815 5.342594 6.858314 5.704330 5.445072 5.456251 6.803233 6.134632 7.061731 7.353327 8.005063 8.434469 6.918741 9.013193 8.134288 9.212219 8.820634 9.824816 10.366309 10.858461 10.271361 11.834683 11.089099 6.281620 3.881568 3.408378 2.159540 1.091823 2.163199 3.412391 4.973905 4.309534 2.479385 0.000000 6.480663 7.475033 7.555785 8.028481 8.188472 6.972797 6.827577 7.191512 7.930050 6.331972 7.740591 6.763660 5.865483 6.983292 7.634421 6.062321 6.355295 5.774438 7.573549 6.516504 4.946954 8.169988 8.243010 7.701283 6.368190 9.180572 8.654029 8.610547 7.857386 9.600990 8.607014 5.915341 2.159453 3.408496 3.882066 3.412534 2.163400 1.091722 2.478729 4.309439 4.974450 4.315986 0.000000 3.451879 4.424503 4.448336 5.112721 5.161306 3.881174 3.834461 4.331068 5.098857 3.695574 4.979388 4.138745 3.498684 4.490214 5.092795 3.435570 4.209956 4.320952 5.376505 5.482991 3.806908 6.354424 5.751235 6.406024 5.872657 7.303962 7.625465 8.083559 7.609168 9.123660 8.175943 3.516724 4.377323 4.907831 4.376393 3.061598 2.118127 3.063140 5.215114 5.999799 5.213828 3.130084 3.133400 0.000000 C18H21BIN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 AuxInfo=1/0/N:8,12,28,18,19,20,22,3,2,17,24,1,16,6,7,27;34,33,35,38,36,37,44/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3C3HHNNCHHHCHHHBC3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s37;/rC:-.8353,2.3198,-.1839;.0263,3.4917,1.5509;.4848,4.0624,.4098;.2126,3.7501,2.589;1.1374,4.9182,.2645;-.0435,3.3539,-.6445;-.7784,2.431,1.1935;.23,3.6059,-2.0382;.7793,4.5513,-2.1281;.8337,2.7933,-2.4704;-.7097,3.6756,-2.604;-1.2978,1.4643,2.1354;-1.1736,.4508,1.731;-.7334,1.5465,3.073;-2.366,1.6223,2.3402;-1.5074,1.2747,-1.0655;-2.647,.2994,-.6054;-2.6593,-1.0425,-1.0198;-3.7395,.7079,.1896;-3.6589,-1.9409,-.6426;-1.8484,-1.408,-1.6565;-4.7505,-.1628,.5709;-3.8092,1.7543,.5028;-4.7141,-1.5033,.1647;-3.6048,-2.9741,-.9878;-5.5931,.1712,1.1799;-5.7339,-2.2874,.5876;-5.7584,-3.631,.1998;-4.8734,-4.1824,.5647;-6.6581,-4.0732,.6459;-5.8147,-3.7429,-.8978;-1.1264,1.2278,-2.2176;4.7605,-3.1207,-.0694;5.774,-2.4384,.602;5.5763,-1.1134,.9877;4.3719,-.4691,.7055;3.3614,-1.1586,.0327;3.5523,-2.4856,-.3565;4.9072,-4.1591,-.3751;6.7183,-2.9395,.8247;6.3653,-.5715,1.5141;4.2222,.5687,1.01;2.7623,-3.0251,-.8825;1.5297,-.1855,-.3969; 0.2554030 0.1122532 0.0862047 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= 453 453 453 453 453 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1204.93571180746 -1204.93571181 1 0.7605 1.010699856159e+03 -6.748367844112e+03 2.525523045795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572423742 LenY= 1572208910 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. 0.7605 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13414 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.31D-14 1.00D-09 XBig12= 3.11D+02 5.13D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.31D-14 1.00D-09 XBig12= 3.65D+01 1.64D+00. 132 vectors produced by pass 2 Test12= 6.31D-14 1.00D-09 XBig12= 1.30D+00 1.94D-01. 132 vectors produced by pass 3 Test12= 6.31D-14 1.00D-09 XBig12= 2.73D-02 2.03D-02. 132 vectors produced by pass 4 Test12= 6.31D-14 1.00D-09 XBig12= 2.75D-04 1.84D-03. 132 vectors produced by pass 5 Test12= 6.31D-14 1.00D-09 XBig12= 2.69D-06 2.23D-04. 132 vectors produced by pass 6 Test12= 6.31D-14 1.00D-09 XBig12= 2.38D-08 9.47D-06. 78 vectors produced by pass 7 Test12= 6.31D-14 1.00D-09 XBig12= 2.11D-10 9.44D-07. 12 vectors produced by pass 8 Test12= 6.31D-14 1.00D-09 XBig12= 1.87D-12 7.96D-08. 3 vectors produced by pass 9 Test12= 6.31D-14 1.00D-09 XBig12= 1.67D-14 7.80D-09. 1 vectors produced by pass 10 Test12= 6.31D-14 1.00D-09 XBig12= 1.30D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.04D-15 Solved reduced A of dimension 1018 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.704 18.709 302.583 7.008 16.758 189.512 310.951 13.347 312.339 0.696 22.325 233.744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C H H N N C H H H C H H H B C C C C H C H C H H O C H H H H C C C C C C H H H H H I 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.02752 -0.00307 -0.00434 -0.00047 -0.00044 0.06172 0.05674 -0.00724 0.00022 0.00326 0.00180 -0.00630 0.00175 0.00055 0.00295 0.04397 -0.03149 0.02379 0.02527 -0.00770 -0.00094 -0.00709 -0.00069 0.01074 0.00044 0.00043 0.00495 -0.00036 0.00021 -0.00002 0.00018 -0.00638 0.00203 -0.00050 0.00210 -0.00056 0.03851 -0.00073 0.00008 0.00004 0.00008 0.00029 0.00028 0.00010 -30.93628 -3.45419 -4.87782 -2.10831 -1.96304 19.94300 18.33387 -8.14246 1.00133 14.55372 8.06354 -7.08006 7.83395 2.46048 13.19305 63.07391 -35.39852 26.74439 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AuxInfo=1/0/N:8,12,28,18,19,20,22,3,2,17,24,1,16,6,7,27;34,33,35,38,36,37,44/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3C3HHNNCHHHCHHHBC3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s37;/rC:-1.544,.8091,.6844;-2.8118,1.4596,-1.0748;-3.6235,1.4025,.0096;-3.0341,1.7208,-2.1051;-4.6843,1.6142,.1059;-2.8519,1.0128,1.0798;-1.5448,1.0999,-.6677;-3.338,.7863,2.4189;-4.3741,1.1407,2.4865;-3.3041,-.2848,2.6702;-2.7189,1.3307,3.1458;-.4467,.8605,-1.578;.0827,-.0561,-1.2853;-.8494,.7327,-2.5909;.2763,1.6882,-1.5771;-.431,.2855,1.5834;1.102,.345,1.2549;1.9468,-.7361,1.5549;1.7301,1.4816,.7015;3.317,-.7211,1.289;1.517,-1.6351,2.0063;3.0914,1.5255,.4358;1.1305,2.3728,.4913;3.8991,.4162,.7193;3.9172,-1.5981,1.5344;3.5632,2.4156,.0146;5.2144,.5385,.4215;6.0717,-.5316,.6974;5.7896,-1.4416,.1382;7.0763,-.2218,.3832;6.0957,-.7741,1.7748;-.7846,-.1924,2.6423;-2.2432,-6.8104,-.8585;-3.3968,-6.8132,-1.6411;-4.0741,-5.6178,-1.8772;-3.6035,-4.4219,-1.3351;-2.4477,-4.4266,-.5522;-1.7643,-5.6199,-.3116;-1.7064,-7.7426,-.6686;-3.7682,-7.7475,-2.0672;-4.9789,-5.6113,-2.4892;-4.1377,-3.4884,-1.5232;-.8603,-5.6239,.3004;-1.7277,-2.6131,.272; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 126 C1[X(C18H21BIN2O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 AuxInfo=1/0/N:8,12,28,18,19,20,22,3,2,17,24,1,16,6,7,27;34,33,35,38,36,37,44/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3C3HHNNCHHHCHHHBC3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s37;/rC:-1.544,.8091,.6844;-2.8118,1.4596,-1.0748;-3.6235,1.4025,.0096;-3.0341,1.7208,-2.1051;-4.6843,1.6142,.1059;-2.8519,1.0128,1.0798;-1.5448,1.0999,-.6677;-3.338,.7863,2.4189;-4.3741,1.1407,2.4865;-3.3041,-.2848,2.6702;-2.7189,1.3307,3.1458;-.4467,.8605,-1.578;.0827,-.0561,-1.2853;-.8494,.7327,-2.5909;.2763,1.6882,-1.5771;-.431,.2855,1.5834;1.102,.345,1.2549;1.9468,-.7361,1.5549;1.7301,1.4816,.7015;3.317,-.7211,1.289;1.517,-1.6351,2.0063;3.0914,1.5255,.4358;1.1305,2.3728,.4913;3.8991,.4162,.7193;3.9172,-1.5981,1.5344;3.5632,2.4156,.0146;5.2144,.5385,.4215;6.0717,-.5316,.6974;5.7896,-1.4416,.1382;7.0763,-.2218,.3831;6.0957,-.7741,1.7748;-.7846,-.1924,2.6423;-2.2432,-6.8104,-.8585;-3.3968,-6.8132,-1.6411;-4.0741,-5.6178,-1.8772;-3.6035,-4.4219,-1.3351;-2.4477,-4.4266,-.5522;-1.7643,-5.6199,-.3116;-1.7064,-7.7426,-.6686;-3.7682,-7.7475,-2.0672;-4.9789,-5.6113,-2.4892;-4.1377,-3.4884,-1.5232;-.8603,-5.6239,.3004;-1.7277,-2.6131,.272; chk=52_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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 12 1 1 14 14 12 1 1 1 12 1 1 1 11 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 2 2 0 1 1 1 0 1 1 1 3 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "52_a_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1166 A 1026 A 1026 1588 1166 91 90 2007.2425485609 44 44 44 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 -0.0333182104 0.000000 2.263871 0.000000 2.265302 1.355703 0.000000 3.291330 1.085927 2.218273 0.000000 3.293018 2.218990 1.085981 2.760971 0.000000 1.381435 2.200780 1.375694 3.267746 2.160506 0.000000 1.383039 1.378562 2.207104 2.160931 3.274035 2.184028 0.000000 2.495465 3.596657 2.503179 4.629509 2.801414 1.442488 3.583461 0.000000 3.371473 3.901908 2.601314 4.818174 2.446948 2.076588 4.237416 1.097142 0.000000 2.870198 4.160584 3.166699 5.186456 3.476662 2.101848 4.019273 1.100747 1.791899 0.000000 2.776793 4.223511 3.264800 5.274769 3.630961 2.094490 3.996794 1.099070 1.791803 1.782817 0.000000 2.514958 2.491118 3.592460 2.777098 4.621686 3.587719 1.446223 4.933542 5.658837 5.246270 5.262826 0.000000 2.697171 3.274128 4.188081 3.680174 5.239205 3.917685 2.089629 5.111956 5.960029 5.212378 5.422792 1.098257 0.000000 3.349027 2.584209 3.860925 2.446456 4.770312 4.190768 2.077751 5.594113 6.194332 5.894090 6.063153 1.097491 1.787602 0.000000 3.033262 3.137014 4.219881 3.352371 5.238782 4.159421 2.118801 5.463003 6.199879 5.895052 5.603942 1.099047 1.779175 1.791096 0.000000 1.523545 3.756688 3.730465 4.737231 4.694534 2.577444 2.640342 3.065825 4.134590 3.124231 2.961008 3.213313 2.934364 4.219018 3.529424 0.000000 2.746335 4.689085 4.999929 5.503591 6.034243 4.013735 3.357336 4.611240 5.669055 4.670514 4.375670 3.269451 2.766328 4.329914 3.241291 1.568996 0.000000 3.915489 5.863479 6.163530 6.651387 7.182904 5.129471 4.527904 5.567118 6.659105 5.386908 5.345151 4.253592 3.464714 5.211882 4.298532 2.588116 1.404429 0.000000 3.342466 4.876891 5.398650 5.534554 6.443282 4.621389 3.570002 5.396127 6.368948 5.686711 5.078436 3.212490 3.004308 4.249019 2.710727 2.622728 1.411524 2.386074 0.000000 5.131967 6.921404 7.370033 7.603932 8.418691 6.411395 5.548175 6.916533 8.003386 6.777697 6.640017 4.988712 4.186958 5.875930 4.823460 3.892036 2.458474 1.395918 2.777682 0.000000 4.134224 6.148933 6.295928 6.991328 7.254364 5.192049 4.899552 5.441020 6.530029 5.050445 5.295019 4.788715 3.922452 5.686922 5.042323 2.768129 2.158209 1.093928 3.385517 2.142420 0.000000 4.697037 6.093762 6.729522 6.634447 7.783163 6.000037 4.784663 6.768779 7.751611 7.012291 6.414160 4.125040 3.810037 5.031829 3.464540 3.906689 2.453994 2.770847 1.387719 2.413779 3.864571 0.000000 3.104125 4.339169 4.875883 4.950800 5.876719 4.249202 3.181313 5.118641 5.983322 5.610399 4.790656 3.009421 3.186552 4.013709 2.340190 2.826313 2.166969 3.385672 1.094492 3.871629 4.302106 2.136808 0.000000 5.457381 7.024486 7.620070 7.599211 8.688232 6.786877 5.659230 7.443191 8.490813 7.495540 7.107870 4.935687 4.336650 5.797026 4.473938 4.417431 2.848764 2.416113 2.416617 1.398865 3.396837 1.401207 3.397828 0.000000 6.028402 7.838133 8.257701 8.519436 9.292143 7.269350 6.477757 7.687967 8.783657 7.427031 7.430429 5.897056 5.003181 6.720922 5.808388 4.738883 3.432024 2.150793 3.868008 1.090620 2.446359 3.412607 4.961995 2.173035 0.000000 5.395678 6.537714 7.257776 6.964240 8.286837 6.652541 5.318676 7.487463 8.410529 7.842474 7.102545 4.586345 4.462471 5.393717 3.723793 4.790876 3.447170 3.862464 2.169026 3.394651 4.956014 1.091888 2.479323 2.146394 4.306362 0.000000 6.768941 8.216268 8.889555 8.707400 9.961935 8.107000 6.869347 8.786045 9.826829 8.848682 8.425342 6.012486 5.440718 6.773603 5.449868 5.769313 4.200426 3.686032 3.620540 2.437075 4.572425 2.341256 4.477427 1.354144 2.736181 2.532833 0.000000 7.732840 9.274814 9.910106 9.789926 10.983852 9.064317 7.907977 9.656222 10.729043 9.584248 9.313265 7.043113 6.326589 7.766146 6.609684 6.613473 5.077085 4.218078 4.785671 2.823831 4.865792 3.630758 5.735254 2.370442 2.545584 3.929964 1.398681 0.000000 7.690622 9.158171 9.834169 9.637949 10.910554 9.032477 7.803943 9.668380 10.746313 9.510180 9.440598 6.865613 6.042733 7.500101 6.567689 6.615693 5.139260 4.155960 5.034067 2.820795 4.667112 4.021515 6.031666 2.713473 2.340900 4.455323 2.081354 1.104726 0.000000 8.687007 10.135488 10.828850 10.591781 11.906281 10.028927 8.784926 10.659214 11.721491 10.629553 10.295084 7.849472 7.191839 8.519000 7.330191 7.619610 6.064117 5.286772 5.620102 3.898990 5.961362 4.351526 6.488175 3.258058 3.633160 4.408382 2.011579 1.097273 1.789852 0.000000 7.877881 9.615274 10.115143 10.228956 11.166784 9.150715 8.237414 9.583544 10.667244 9.454991 9.165510 7.531067 6.785037 8.340541 7.152916 6.614949 5.143891 4.154942 5.029802 2.821317 4.664680 4.013369 6.016921 2.712212 2.341564 4.436875 2.081177 1.104638 1.793858 1.789802 0.000000 2.326618 4.544814 4.187354 5.590924 4.990442 2.857895 3.633763 2.743628 3.832227 2.521291 2.512905 4.362750 4.024573 5.314744 4.739800 1.214357 2.402778 2.989727 3.590648 4.351388 2.789879 4.779509 3.856832 5.099573 5.030913 5.710549 6.438536 7.134898 7.145001 8.179200 6.959152 0.000000 7.805532 8.292348 8.373151 8.657950 8.823978 8.082678 7.943362 8.345634 8.885339 7.494017 9.085006 7.911209 7.156217 7.863950 8.893281 7.720021 8.176579 7.763846 9.326125 8.520979 7.009280 9.980997 9.875961 9.614569 8.416869 10.935966 10.548002 10.534752 9.712989 11.480579 10.625846 7.627614 0.000000 8.181733 8.312800 8.382923 8.554277 8.702342 8.303405 8.185048 8.616235 9.014228 7.824053 9.470818 8.221473 7.608625 8.020721 9.261214 8.341779 8.936786 8.700550 10.028741 9.527583 8.016373 10.767761 10.460708 10.538751 9.527599 11.677080 11.508910 11.600842 10.789316 12.539140 11.757870 8.306972 1.394019 0.000000 7.366711 7.233757 7.283351 7.415411 7.523756 7.362228 7.279287 7.746658 8.050382 7.050708 8.680316 7.430718 6.968567 7.157989 8.508460 7.752218 8.494523 8.477085 9.525681 9.414402 7.886954 10.378876 9.825847 10.330623 9.573751 11.244682 11.378050 11.637636 10.899258 12.591940 11.841600 7.789803 2.410823 1.394059 0.000000 5.973571 5.940259 5.977593 6.216857 6.299106 5.994373 5.930783 6.425597 6.792673 5.766080 7.345255 6.158562 5.714043 5.977615 7.241893 6.382977 7.181479 7.262458 8.212535 8.275037 6.719503 9.128527 8.480259 9.160607 8.530465 9.996772 10.268757 10.624294 9.964097 11.603982 10.819142 6.454031 2.789747 2.419673 1.394804 0.000000 5.455148 5.920588 5.972953 6.367554 6.475088 5.693316 5.600986 6.065835 6.628672 5.317107 6.847964 5.745387 5.103047 5.773146 6.772120 5.552638 6.215635 6.113171 7.343816 7.095956 5.482458 8.190562 7.753981 8.083963 7.270855 9.125125 9.181935 9.450508 8.788570 10.452820 9.578381 5.558666 2.412062 2.789704 2.412419 1.396086 0.000000 6.509459 7.197177 7.271412 7.662539 7.812355 6.863794 6.732831 7.139452 7.768277 6.302808 7.821470 6.733144 5.942625 6.810843 7.692476 6.343723 6.800731 6.411520 7.979210 7.237413 5.658502 8.671423 8.538614 8.340915 7.201500 9.646666 9.336268 9.397425 8.644147 10.381632 9.466521 6.256440 1.394866 2.420030 2.790347 2.421911 1.396008 0.000000 8.659667 9.277301 9.368451 9.663445 9.849757 9.001484 8.844035 9.216160 9.797172 8.325821 9.894431 8.742299 7.916026 8.732745 9.679766 8.435035 8.774829 8.208655 9.938455 8.852672 7.405968 10.494672 10.569578 9.995735 8.615909 11.464126 10.847325 10.694147 9.825701 11.610596 10.742689 8.295658 1.092347 2.160268 3.403090 3.882082 3.399858 2.153324 0.000000 9.259271 9.309704 9.383799 9.496757 9.654158 9.353388 9.229242 9.650684 10.005128 8.851547 10.520889 9.239539 8.636982 8.983724 10.277697 9.433616 10.012191 9.743741 11.093788 10.527820 9.049239 11.802887 11.530990 11.541117 10.481007 12.703242 12.471529 12.511430 11.661010 13.425486 12.676230 9.389370 2.159819 1.091969 2.159906 3.409216 3.881673 3.409450 2.491343 0.000000 7.943069 7.529614 7.567984 7.595343 7.683074 7.819269 7.755748 8.228719 8.409095 7.602405 9.222364 7.953300 7.611079 7.570290 9.040576 8.487769 9.299110 9.385494 10.271291 10.344633 8.844048 11.163313 10.485910 11.200147 10.556274 11.986161 12.255430 12.572715 11.842684 13.513875 12.815132 8.560893 3.403091 2.160284 1.092393 2.153667 3.400398 3.882729 4.308800 2.491396 0.000000 5.483610 5.142209 5.151197 5.356514 5.384199 5.356325 5.339302 5.869702 6.128815 5.342594 6.858314 5.704330 5.445072 5.456251 6.803233 6.134632 7.061731 7.353327 8.005063 8.434469 6.918741 9.013193 8.134288 9.212219 8.820634 9.824816 10.366309 10.858461 10.271361 11.834683 11.089099 6.281620 3.881568 3.408378 2.159540 1.091823 2.163199 3.412391 4.973905 4.309534 2.479385 0.000000 6.480663 7.475033 7.555785 8.028481 8.188472 6.972797 6.827577 7.191512 7.930050 6.331972 7.740591 6.763660 5.865483 6.983292 7.634421 6.062321 6.355295 5.774438 7.573549 6.516504 4.946954 8.169988 8.243010 7.701283 6.368190 9.180572 8.654029 8.610547 7.857386 9.600990 8.607014 5.915341 2.159453 3.408496 3.882066 3.412534 2.163400 1.091722 2.478729 4.309439 4.974450 4.315986 0.000000 3.451879 4.424503 4.448336 5.112721 5.161306 3.881174 3.834461 4.331068 5.098857 3.695574 4.979388 4.138745 3.498684 4.490214 5.092795 3.435570 4.209956 4.320952 5.376505 5.482991 3.806908 6.354424 5.751235 6.406024 5.872657 7.303962 7.625465 8.083559 7.609168 9.123660 8.175943 3.516724 4.377323 4.907831 4.376393 3.061598 2.118127 3.063140 5.215114 5.999799 5.213828 3.130084 3.133400 0.000000 C18H21BIN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.9208699999999 AuxInfo=1/0/N:8,12,28,18,19,20,22,3,2,17,24,1,16,6,7,27;34,33,35,38,36,37,44/E:(1,2)(4,5)(6,7)(8,9)(14,15);(2,3)(4,5)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3C3C3HHNNCHHHCHHHBC3C3C3C3HC3HC3HHOCHHHHC3C3C3C3C3C3HHHHHI/rB:;s2;s2;s3;s1s3;s1s2;s6;s8;s8;s8;s7;s12;s12;s12;s1;s16;s17;s17;s18;s18;s19;s19;s20s22;s20;s22;s24;s27;s28;s28;s28;s16;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s38;s37;/rC:-.8353,2.3198,-.1839;.0263,3.4917,1.5509;.4848,4.0624,.4098;.2126,3.7501,2.589;1.1374,4.9182,.2645;-.0435,3.3539,-.6445;-.7784,2.431,1.1935;.23,3.6059,-2.0382;.7793,4.5513,-2.1281;.8337,2.7933,-2.4704;-.7097,3.6756,-2.604;-1.2978,1.4643,2.1354;-1.1736,.4508,1.731;-.7334,1.5465,3.073;-2.366,1.6223,2.3402;-1.5074,1.2747,-1.0655;-2.647,.2994,-.6054;-2.6593,-1.0425,-1.0198;-3.7395,.7079,.1896;-3.6589,-1.9409,-.6426;-1.8484,-1.408,-1.6565;-4.7505,-.1628,.5709;-3.8092,1.7543,.5028;-4.7141,-1.5033,.1647;-3.6048,-2.9741,-.9878;-5.5931,.1712,1.1799;-5.7339,-2.2874,.5876;-5.7584,-3.631,.1998;-4.8734,-4.1824,.5647;-6.6581,-4.0732,.6459;-5.8147,-3.7429,-.8978;-1.1264,1.2278,-2.2176;4.7605,-3.1207,-.0694;5.774,-2.4384,.602;5.5763,-1.1134,.9877;4.3719,-.4691,.7055;3.3614,-1.1586,.0327;3.5523,-2.4856,-.3565;4.9072,-4.1591,-.3751;6.7183,-2.9395,.8247;6.3653,-.5715,1.5141;4.2222,.5687,1.01;2.7623,-3.0251,-.8825;1.5297,-.1855,-.3969; 0.2554030 0.1122532 0.0862047 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= 1112 1112 1112 1112 1112 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1205.45822265439 -1205.68415920368 -0.225936549292 -1205.91772136284 -0.233562159158 -1205.91806417254 -0.000342809701 -1205.91815585024 -0.000091677696 -1205.91817602142 -0.000020171186 -1205.91817698043 -0.000000959011 -1205.91817712515 -0.000000144716 -1205.91817714270 -0.000000017555 -1205.91817714712 -0.000000004410 -1205.91817714868 -0.000000001566 -1205.91817714920 -0.000000000518 -1205.91817714941 -0.000000000209 -1205.91817714945 -0.000000000046 -1205.91817714948 -0.000000000023 -1205.91817714943 0.000000000046 -1205.91817715 16 0.7608 1.016580888845e+03 -6.756200566814e+03 2.526492270469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570119948 LenY= 1568759226 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. 0.7608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C H H N N C H H H C H H H B C C C C H C H C H H O C H H H H C C C C C C H H H H H I 13 13 13 1 1 14 14 13 1 1 1 13 1 1 1 11 13 13 13 13 1 13 1 13 1 1 17 13 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.02730 -0.00457 -0.00513 -0.00051 -0.00046 0.03033 0.02592 -0.00488 0.00022 0.00326 0.00179 -0.00408 0.00177 0.00057 0.00296 0.00845 -0.02020 0.01422 0.01615 -0.00356 -0.00092 -0.00316 -0.00069 0.00398 0.00044 0.00042 0.00233 -0.00022 0.00020 -0.00002 0.00017 -0.00697 0.00146 -0.00019 0.00157 -0.00005 0.02705 -0.00028 0.00010 0.00004 0.00010 0.00028 0.00026 0.00033 -30.69479 -5.14312 -5.76282 -2.28806 -2.06283 9.79936 8.37326 -5.49143 0.99247 14.57572 7.98821 -4.58375 7.91225 2.56720 13.22822 12.12011 -22.70952 15.98572 18.15363 -4.00338 -4.10853 -3.55238 -3.07081 4.47249 1.97118 1.86257 -1.41290 -0.24791 0.89195 -0.10178 0.74857 -31.16751 1.63940 -0.21556 1.76068 -0.05841 30.40392 -0.31780 0.45698 0.16117 0.45782 1.24082 1.15234 0.29459 -10.95267 -1.83519 -2.05632 -0.81644 -0.73607 3.49665 2.98779 -1.95948 0.35414 5.20098 2.85039 -1.63559 2.82329 0.91604 4.72016 4.32476 -8.10332 5.70410 6.47767 -1.42851 -1.46603 -1.26758 -1.09574 1.59590 0.70337 0.66461 -0.50416 -0.08846 0.31827 -0.03632 0.26711 -11.12134 0.58498 -0.07692 0.62825 -0.02084 10.84888 -0.11340 0.16306 0.05751 0.16336 0.44275 0.41118 0.10512 -10.23868 -1.71556 -1.92227 -0.76321 -0.68808 3.26871 2.79302 -1.83174 0.33105 4.86194 2.66458 -1.52897 2.63924 0.85632 4.41246 4.04283 -7.57508 5.33226 6.05540 -1.33539 -1.37046 -1.18495 -1.02431 1.49186 0.65751 0.62129 -0.47129 -0.08269 0.29752 -0.03395 0.24970 -10.39636 0.54684 -0.07190 0.58730 -0.01948 10.14166 -0.10601 0.15243 0.05376 0.15271 0.41389 0.38438 0.09826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 0.044489 0.011658 0.012902 -0.002520 0.000139 0.232668 0.202488 -0.001428 -0.001213 0.000090 -0.003907 -0.002624 -0.004536 -0.003316 -0.000737 0.053909 0.005421 0.002900 -0.018707 0.003963 -0.001697 0.003073 0.001002 -0.005820 0.001099 0.000276 -0.007288 -0.000384 -0.000381 -0.000003 -0.000180 -0.007117 0.000850 0.001306 0.001405 0.003067 0.028536 -0.000445 -0.000022 0.000195 0.000577 0.001083 -0.000269 -0.005191 0.001816 0.004452 -0.001489 -0.002123 0.002907 -0.016826 0.003655 -0.002803 0.000557 -0.002621 0.000126 -0.003149 0.000207 -0.001895 -0.002343 0.042635 0.020418 -0.033364 -0.022669 0.013281 0.000894 0.013852 -0.000491 -0.027508 0.000029 0.001173 -0.021454 0.001295 0.001015 0.000510 0.000641 -0.010970 -0.000602 0.000860 -0.001215 -0.000132 -0.010683 0.004588 0.000403 0.000035 -0.000302 -0.000342 0.001140 0.002704 -0.046305 -0.016110 -0.011412 0.004643 -0.003046 -0.215842 -0.206143 0.004231 0.000656 0.002530 0.003781 0.005773 0.004328 0.005212 0.003080 -0.096544 -0.025839 0.030464 0.041376 -0.017244 0.000804 -0.016925 -0.000511 0.033328 -0.001127 -0.001449 0.028742 -0.000911 -0.000634 -0.000507 -0.000462 0.018087 -0.000248 -0.002166 -0.000190 -0.002935 -0.017853 -0.004143 -0.000382 -0.000230 -0.000275 -0.000741 -0.000871 0.002487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.069470 -0.021764 -0.013070 -0.000074 0.003824 -0.291575 -0.303585 0.003739 0.002562 0.001772 0.002595 0.003186 0.001389 -0.000137 0.002192 -0.175620 0.009587 0.000341 -0.005640 0.008996 0.000009 0.008488 0.000789 -0.009772 0.001543 0.001581 -0.009125 0.000721 0.000361 0.000747 0.000674 -0.013986 -0.001432 -0.001020 -0.001141 0.000636 -0.028040 -0.002298 -0.000486 -0.000211 -0.000057 0.000006 -0.000735 0.003565 0.016710 0.001916 0.010305 0.002573 0.000317 0.014829 -0.046859 -0.002515 -0.002641 -0.004585 -0.000702 -0.003381 -0.001069 -0.000086 -0.003527 0.077256 -0.028591 0.052444 0.024354 -0.021592 -0.002123 -0.021370 -0.002240 0.041517 -0.001096 -0.000642 0.034897 -0.000223 -0.000079 -0.000057 0.000121 -0.005863 -0.000290 0.001512 0.000088 0.004031 0.010021 0.001310 -0.000033 0.000119 0.000382 0.000853 -0.000008 -0.002101 -0.007641 0.003099 -0.003200 0.002255 -0.000649 -0.010282 0.036299 -0.002827 -0.003968 -0.001249 -0.004994 -0.003205 -0.004637 -0.002622 -0.001060 -0.068089 0.018263 -0.003789 -0.027235 0.008677 0.003806 0.007104 0.003548 -0.018594 -0.000228 -0.000210 -0.014518 0.000202 -0.000139 -0.000135 0.000427 0.002571 -0.000848 0.001007 -0.000926 0.002327 -0.008867 0.002408 0.000097 0.000033 0.000034 0.000360 0.000529 0.001365 -0.5103 -0.5572 0.6551 0.3158 0.5872 0.7453 0.7999 -0.5872 0.1237 -0.0528 -0.0452 0.0981 -7.088 -6.071 13.16 -2.529 -2.166 4.696 -2.364 -2.025 4.39 1 C 13 -0.381 -0.463 0.8003 0.5237 0.6053 0.5994 0.762 -0.6475 -0.0118 -0.0188 -0.0113 0.0301 -2.525 -1.517 4.042 -0.901 -0.541 1.442 -0.842 -0.506 1.348 2 C 13 -0.4064 -0.1749 0.8968 0.37 0.8659 0.3365 0.8354 -0.4686 0.2873 -0.0155 -0.0083 0.0238 -2.074 -1.116 3.19 -0.74 -0.398 1.138 -0.692 -0.372 1.064 3 C 13 0.764 0.5269 -0.3724 -0.5828 0.8112 -0.0481 0.2768 0.2538 0.9268 -0.0038 -0.0022 0.006 -2.041 -1.176 3.217 -0.728 -0.42 1.148 -0.681 -0.392 1.073 4 H 1 -0.4382 0.3465 0.8294 0.694 -0.456 0.5572 0.5713 0.8198 -0.0406 -0.0035 -0.0021 0.0056 -1.859 -1.13 2.99 -0.663 -0.403 1.067 -0.62 -0.377 0.997 5 H 1 0.0085 0.0638 0.9979 0.5512 0.8324 -0.0579 0.8343 -0.5505 0.0281 -0.2164 -0.2092 0.4256 -8.345 -8.068 16.413 -2.978 -2.879 5.857 -2.784 -2.691 5.475 6 N 14 0.5289 0.7819 -0.3301 0.2657 0.2169 0.9394 0.806 -0.5845 -0.093 -0.217 -0.211 0.4281 -8.371 -8.138 16.509 -2.987 -2.904 5.891 -2.792 -2.715 5.507 7 N 14 -0.613 0.7873 0.0671 0.6671 0.4701 0.5779 -0.4234 -0.399 0.8134 -0.006 -0.001 0.0069 -0.799 -0.13 0.93 -0.285 -0.047 0.332 -0.267 -0.044 0.31 8 C 13 0.0749 0.6846 0.725 0.8964 -0.3648 0.2518 -0.4369 -0.631 0.641 -0.0034 -0.003 0.0064 -1.795 -1.599 3.395 -0.641 -0.571 1.211 -0.599 -0.534 1.132 9 H 1 0.7058 -0.5932 0.3872 0.3675 0.7739 0.5157 -0.6056 -0.2217 0.7643 -0.0039 -0.0026 0.0065 -2.088 -1.393 3.482 -0.745 -0.497 1.242 -0.697 -0.465 1.161 10 H 1 0.7828 -0.5715 -0.2462 0.5957 0.5741 0.5617 -0.1797 -0.5864 0.7899 -0.0056 -0.0021 0.0076 -2.977 -1.103 4.08 -1.062 -0.394 1.456 -0.993 -0.368 1.361 11 H 1 -0.6732 0.7394 0.0079 0.6443 0.5813 0.497 -0.3629 -0.3396 0.8677 -0.0061 -0.0024 0.0084 -0.816 -0.316 1.133 -0.291 -0.113 0.404 -0.272 -0.106 0.378 12 C 13 0.956 -0.2911 -0.0355 0.26 0.7854 0.5617 -0.1356 -0.5463 0.8265 -0.0049 -0.0026 0.0076 -2.625 -1.414 4.038 -0.936 -0.504 1.441 -0.875 -0.472 1.347 13 H 1 0.9674 0.2392 0.0828 -0.2531 0.9193 0.3013 -0.0041 -0.3124 0.9499 -0.0034 -0.0027 0.0061 -1.791 -1.45 3.241 -0.639 -0.517 1.157 -0.598 -0.484 1.081 14 H 1 -0.6836 0.6921 -0.2319 0.5029 0.6769 0.5375 -0.5289 -0.2508 0.8108 -0.0042 -0.0016 0.0057 -2.216 -0.83 3.046 -0.791 -0.296 1.087 -0.739 -0.277 1.016 15 H 1 -0.6463 -0.3962 0.6522 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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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) GINC-BERON212 GRUFOR 2024-09-27T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1205.9181771 S2=0.760785 S2-1=0. 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