Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 93 94 437 (5D, 7F) def2SVP 114 114 C1[X(C19H15BIN4)] C1[X(C19H15BIN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 421.94556999999986 0 2 AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;32,31,33,30,34,35,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHIC3C3C3C3C3C3HHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;;s30;s31;s32;s33;s29s30s34;s30;s31;s32;s33;s34;/rC:-.8649,-.1606,-1.5677;-2.9278,-.409,-.3124;-1.088,-1.5517,-1.2791;-2.3348,-1.7042,-.5326;1.1294,-.6593,-2.5827;-.1403,-2.49,-1.6631;-4.6275,-1.3656,.8991;-2.9421,-2.8339,-.006;.9989,-2.0343,-2.331;2.0256,-.296,-3.1038;-.2686,-3.5544,-1.4386;-4.121,-2.6646,.7284;-5.5506,-1.2256,1.4796;-2.5093,-3.8304,-.1463;1.7853,-2.7235,-2.6476;-4.6424,-3.5177,1.1698;-2.0065,.6626,-.9316;-4.0684,-.2669,.4078;.2434,.26,-2.2226;-2.1307,2.2388,-.8158;-1.2195,4.2386,-.2332;-2.3465,4.0871,.4914;-.5565,5.1008,-.2849;-2.8166,4.7955,1.1716;-2.7342,2.7338,.4286;-3.708,2.4775,.5464;-.8676,2.9882,-.7749;-.3229,2.937,-1.6281;3.7063,.1419,.2608;1.5355,-1.5265,1.5989;.277,-1.7838,2.1413;-.6923,-.783,2.1852;-.411,.4813,1.6716;.8399,.7513,1.1127;1.8014,-.2535,1.0928;2.2914,-2.3124,1.5557;.0487,-2.785,2.5155;-1.6893,-.9994,2.5753;-1.1778,1.2621,1.6477;1.0034,1.7241,.6461; /usr/local/CompChem/Gaussian/g16/g16 Output=28_PhI_a.log chk=28_PhI_a.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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12 12 12 1 1 14 1 14 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 0 0 0 1 1 2 1 2 1 5 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 20 20 21 21 21 22 22 25 25 27 29 30 30 30 31 31 32 32 33 33 34 34 3 17 19 4 17 18 4 6 8 9 10 19 9 11 12 13 18 12 14 15 16 20 25 27 22 23 27 24 25 26 39 28 35 31 35 36 32 37 33 38 34 39 35 40 1.4381 1.5445 1.3543 1.4415 1.5429 1.3564 1.4612 1.3878 1.3865 1.404 1.0985 1.3265 1.397 1.0954 1.4047 1.0994 1.327 1.3992 1.0955 1.0926 1.0929 1.5853 1.469 1.4692 1.3483 1.0888 1.4075 1.0888 1.4092 1.0138 2.4646 1.0135 2.116 1.3944 1.3955 1.0913 1.394 1.093 1.3933 1.0922 1.3965 1.0946 1.3908 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 2 1 17 17 25 22 22 23 21 21 24 20 20 20 22 22 26 20 20 21 31 31 35 30 30 32 31 31 33 32 32 34 33 33 35 29 29 30 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 19 20 20 20 21 21 21 22 22 22 25 25 25 25 25 25 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 39 17 19 19 17 18 18 4 6 6 3 8 8 10 19 19 9 11 11 13 18 18 12 14 14 6 15 15 8 16 16 2 20 20 7 5 25 27 27 23 27 27 24 25 25 22 26 39 26 39 39 21 28 28 35 36 36 32 37 37 33 38 38 34 39 39 35 40 40 30 34 34 33 108.5556 121.6302 129.6794 108.4869 121.4086 129.9797 109.6296 119.5048 130.8023 109.5881 119.599 130.7582 119.0002 124.6053 116.3913 117.9458 121.3576 120.6901 118.9897 124.6617 116.3484 118.0213 121.2988 120.675 118.7508 119.9292 121.317 118.6522 120.0488 121.298 103.6784 128.1641 127.9102 117.6559 117.5581 115.4082 116.2204 99.077 128.5661 108.421 122.2056 128.5707 108.2988 122.265 104.374 114.0746 87.6125 120.123 112.1895 113.465 104.4131 114.3789 120.2168 118.7747 120.5088 120.7077 120.4884 119.3901 120.1108 119.9655 120.2463 119.7177 120.253 120.9244 118.7391 119.0333 118.5321 122.3007 118.9834 119.5379 121.4759 151.5365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 17 17 19 19 3 3 19 19 3 17 17 17 18 18 4 4 18 18 4 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 19 19 9 10 3 3 11 11 13 13 18 18 12 13 4 4 14 14 1 1 2 2 17 17 17 27 27 27 17 17 25 25 23 23 27 27 22 22 23 23 21 21 21 24 24 24 20 22 26 35 35 36 36 31 31 36 36 30 30 37 37 31 31 38 38 32 32 39 39 32 34 33 33 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 17 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 3 3 3 3 17 17 17 17 19 19 4 4 4 4 17 17 17 17 18 18 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 19 19 9 9 9 9 12 12 12 12 18 18 12 12 12 12 20 20 20 20 25 25 25 25 25 25 27 27 27 27 22 22 22 22 27 27 27 27 25 25 25 25 25 25 39 39 39 31 31 31 31 35 35 35 35 32 32 32 32 33 33 33 33 34 34 34 34 39 39 35 35 35 35 4 6 4 6 2 20 2 20 5 5 3 8 3 8 1 20 1 20 7 7 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 1 5 15 5 15 8 16 8 16 2 2 7 16 7 16 25 27 25 27 22 26 39 22 26 39 21 28 21 28 24 25 24 25 20 28 20 28 20 26 39 20 26 39 33 33 33 32 37 32 37 29 34 29 34 33 38 33 38 34 39 34 39 35 40 35 40 25 25 29 30 29 30 2.0866 -175.3238 178.2498 0.8394 -2.5068 172.0862 -178.2613 -3.6683 -0.5475 174.7245 -0.9067 176.6845 -177.2298 0.3614 2.0567 -172.5551 177.9606 3.3489 -0.3797 -175.8272 -0.7482 -177.9829 176.2741 -0.9605 -0.4766 178.6003 -177.2538 1.8231 -0.0678 -179.2734 176.9356 -2.2699 179.7413 0.3678 0.4167 -178.9567 -0.0783 -179.4189 -0.1081 179.2563 -179.1914 0.173 -179.682 -0.0401 0.1639 179.8058 0.1208 179.9704 -0.1785 -179.8158 179.0322 -0.6051 -142.9789 -27.5981 30.3572 145.738 161.5515 -65.4536 49.247 36.7155 169.7104 -75.5891 -160.9051 65.7047 -36.6397 -170.0299 -0.2082 -169.5894 169.5284 0.1472 23.9865 153.9929 -165.4901 -35.4837 -24.2229 -153.6838 69.107 165.5871 36.1262 -101.083 -6.6098 -111.1662 108.6668 -0.4856 178.3247 -179.4108 -0.6006 -179.7486 -0.3641 -0.8255 178.559 0.6831 177.6213 -178.1186 -1.1804 -0.0335 176.6033 -176.9879 -0.3512 -0.7942 175.0966 -177.5039 -1.6131 -110.7477 65.9391 -179.6182 1.0006 4.6531 -174.7281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 437 A 772 463 2356.7087478283 40 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 47 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00324 0.00632 0.00795 0.00962 0.01159 0.01238 0.01356 0.01528 0.01596 0.01708 0.01752 0.01843 0.01951 0.02064 0.02082 0.02099 0.02127 0.02144 0.02155 0.02167 0.02180 0.02187 0.02205 0.02210 0.02236 0.02271 0.02294 0.02343 0.02377 0.02448 0.02493 0.02716 0.02908 0.03645 0.04404 0.05506 0.07436 0.09318 0.12075 0.13572 0.15709 0.15890 0.15952 0.15978 0.15992 0.15996 0.16000 0.16001 0.16002 0.16002 0.16016 0.16036 0.16291 0.17873 0.20902 0.21645 0.21933 0.22082 0.22116 0.22633 0.23047 0.23387 0.23527 0.23658 0.24432 0.24786 0.24864 0.25077 0.25310 0.25972 0.27877 0.29409 0.31943 0.33746 0.33853 0.34187 0.34201 0.34479 0.34486 0.34520 0.34562 0.34666 0.34685 0.34928 0.34952 0.34971 0.35300 0.35583 0.35823 0.37876 0.40852 0.42283 0.42621 0.43094 0.43288 0.43569 0.44223 0.44452 0.45156 0.45695 0.46425 0.46510 0.46705 0.46758 0.46912 0.47547 0.48854 0.52170 0.53522 0.57764 0.58636 0.60353 1.53156 -4.01355225e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.69315 2.91672 2.54138 2.70516 2.92022 2.53961 2.78754 2.62138 2.62309 2.64187 2.07004 2.52129 2.64759 2.06697 2.64385 2.07216 2.51865 2.64199 2.06710 2.06256 2.06289 2.86971 2.55676 2.55575 2.57587 2.05078 2.59280 2.05049 2.60655 1.91529 6.67083 1.94908 3.98443 2.63425 2.63436 2.06257 2.63221 2.06295 2.63312 2.06221 2.63573 2.06444 2.63591 2.06230 1.88844 2.15061 2.24056 1.87368 2.14201 2.26620 1.91004 2.07197 2.29913 1.92489 2.07754 2.27963 2.09150 2.15768 2.03397 2.05416 2.12665 2.10229 2.08391 2.16757 2.03170 2.05391 2.12386 2.10538 2.08657 2.08818 2.10841 2.08079 2.09152 2.11086 1.82761 2.10017 2.33321 2.04445 2.04534 2.30112 2.13755 1.84214 2.27587 1.86485 2.14247 2.27958 1.86004 2.14353 1.92688 2.12477 1.74797 2.22974 1.64196 1.30550 1.93058 2.07120 2.27695 2.07897 2.09534 2.10848 2.10426 2.08225 2.09607 2.08952 2.09388 2.09956 2.10191 2.09801 2.08326 2.08013 2.09840 2.10461 2.08780 2.08381 2.11150 1.37311 0.01370 -3.06716 3.07130 -0.00956 -0.00742 2.93885 -3.05937 -0.11310 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-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00012 0.00006 0.00002 -0.00005 -0.00016 0.00029 0.00016 -0.00010 0.00035 0.00022 0.00012 0.00019 0.00008 0.00015 -0.00017 -0.00009 -0.00011 -0.00003 -0.00003 -0.00010 0.00002 -0.00005 0.00008 -0.00040 0.00012 0.00015 -0.00033 0.00019 0.00018 0.00025 0.00015 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00005 0.00002 0.00007 -0.00000 -0.00003 -0.00005 -0.00008 0.00038 0.00042 0.00003 -0.00002 0.00006 0.00001 2.69313 2.91670 2.54139 2.70516 2.92024 2.53960 2.78755 2.62139 2.62309 2.64187 2.07004 2.52128 2.64759 2.06697 2.64385 2.07216 2.51865 2.64200 2.06710 2.06256 2.06289 2.86968 2.55677 2.55575 2.57587 2.05078 2.59280 2.05049 2.60655 1.91528 6.67185 1.94908 3.98445 2.63426 2.63435 2.06257 2.63219 2.06295 2.63314 2.06221 2.63572 2.06444 2.63592 2.06230 1.88844 2.15062 2.24053 1.87367 2.14202 2.26621 1.91004 2.07197 2.29913 1.92489 2.07754 2.27963 2.09149 2.15768 2.03398 2.05416 2.12664 2.10229 2.08392 2.16757 2.03170 2.05391 2.12387 2.10539 2.08657 2.08817 2.10841 2.08080 2.09152 2.11085 1.82762 2.10012 2.33324 2.04445 2.04533 2.30122 2.13744 1.84214 2.27587 1.86484 2.14248 2.27958 1.86005 2.14352 1.92687 2.12478 1.74814 2.22971 1.64161 1.30531 1.93059 2.07117 2.27698 2.07897 2.09533 2.10849 2.10426 2.08225 2.09607 2.08953 2.09388 2.09956 2.10191 2.09795 2.08332 2.08012 2.09841 2.10460 2.08778 2.08382 2.11151 1.37274 0.01373 -3.06708 3.07124 -0.00957 -0.00745 2.93875 -3.05930 -0.11311 0.00798 3.04762 0.01005 3.10593 -3.08194 0.01394 -0.00168 -2.90941 3.08556 0.17783 -0.01388 -3.09379 -0.01529 -3.10423 3.05486 -0.03409 0.00267 3.13002 -3.06209 0.06526 -0.00323 -3.13776 3.08188 -0.05266 3.12522 -0.00846 -0.00677 -3.14045 0.00025 -3.13203 0.00489 3.13849 -3.12266 0.01093 -3.13247 0.00395 0.00645 -3.14032 0.00369 -3.14050 -0.00622 3.14061 3.12839 -0.00796 -2.98099 0.07523 -0.10208 2.95414 3.04573 -0.03573 1.33108 -0.02112 -3.10258 -1.73577 -3.05257 -0.00175 0.02305 3.07387 0.01317 -3.13823 -3.12888 0.00290 -0.01641 -3.05328 3.12476 0.08790 0.01150 3.08840 1.79906 -3.13896 -0.06205 -1.35139 0.09955 -1.84784 2.19988 0.00715 3.11144 -3.10456 -0.00027 -3.12384 0.00377 -0.01236 3.11525 -0.01138 3.10758 -3.11538 0.00358 0.00473 -3.14078 -3.11416 0.02352 0.00598 3.13654 -3.13173 -0.00117 -1.78133 1.35639 3.11736 -0.01028 -0.01316 -3.14080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001525 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.916999e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 20 20 21 21 21 22 22 25 25 27 29 30 30 30 31 31 32 32 33 33 34 34 3 17 19 4 17 18 4 6 8 9 10 19 9 11 12 13 18 12 14 15 16 20 25 27 22 23 27 24 25 26 39 28 35 31 35 36 32 37 33 38 34 39 35 40 1.4252 1.5435 1.3448 1.4315 1.5453 1.3439 1.4751 1.3872 1.3881 1.398 1.0954 1.3342 1.401 1.0938 1.3991 1.0965 1.3328 1.3981 1.0939 1.0915 1.0916 1.5186 1.353 1.3524 1.3631 1.0852 1.3721 1.0851 1.3793 1.0135 3.5301 1.0314 2.1085 1.394 1.394 1.0915 1.3929 1.0917 1.3934 1.0913 1.3948 1.0925 1.3949 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 2 1 17 17 25 22 22 23 21 21 24 20 20 20 22 22 26 20 20 21 31 31 35 30 30 32 31 31 33 32 32 34 33 33 35 29 29 30 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 19 20 20 20 21 21 21 22 22 22 25 25 25 25 25 25 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 39 17 19 19 17 18 18 4 6 6 3 8 8 10 19 19 9 11 11 13 18 18 12 14 14 6 15 15 8 16 16 2 20 20 7 5 25 27 27 23 27 27 24 25 25 22 26 39 26 39 39 21 28 28 35 36 36 32 37 37 33 38 38 34 39 39 35 40 40 30 34 34 33 108.1994 123.2208 128.3748 107.3542 122.7282 129.8439 109.4372 118.7153 131.7303 110.2878 119.034 130.6134 119.8339 123.626 116.538 117.6948 121.8478 120.4524 119.3993 124.1925 116.408 117.6806 121.6885 120.6296 119.5514 119.6439 120.8032 119.2206 119.8355 120.9432 104.7144 120.331 133.6833 117.1383 117.1891 131.8446 122.4726 105.5468 130.3977 106.8479 122.7544 130.6101 106.5722 122.8153 110.4023 121.7403 100.1516 127.7545 94.0773 74.7998 110.6142 118.671 130.4594 119.1162 120.0543 120.807 120.5654 119.3041 120.0959 119.7208 119.9704 120.2961 120.4304 120.207 119.3622 119.1828 120.2292 120.585 119.6219 119.3933 120.98 78.6737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 17 17 19 19 3 3 19 19 3 17 17 17 18 18 4 4 18 18 4 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 19 19 9 10 3 3 11 11 13 13 18 18 12 13 4 4 14 14 1 1 2 2 17 17 17 27 27 27 17 17 25 25 23 23 27 27 22 22 23 23 21 21 21 24 24 24 20 22 26 35 35 36 36 31 31 36 36 30 30 37 37 31 31 38 38 32 32 39 39 32 34 33 33 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 17 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 3 3 3 3 17 17 17 17 19 19 4 4 4 4 17 17 17 17 18 18 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 19 19 9 9 9 9 12 12 12 12 18 18 12 12 12 12 20 20 20 20 25 25 25 25 25 25 27 27 27 27 22 22 22 22 27 27 27 27 25 25 25 25 25 25 39 39 39 31 31 31 31 35 35 35 35 32 32 32 32 33 33 33 33 34 34 34 34 39 39 35 35 35 4 6 4 6 2 20 2 20 5 5 3 8 3 8 1 20 1 20 7 7 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 1 5 15 5 15 8 16 8 16 2 2 7 16 7 16 25 27 25 27 22 26 39 22 26 39 21 28 21 28 24 25 24 25 20 28 20 28 20 26 39 20 26 39 33 33 33 32 37 32 37 29 34 29 34 33 38 33 38 34 39 34 39 35 40 35 40 25 25 29 30 29 0.7847 -175.7355 175.9725 -0.5477 -0.4251 168.3838 -175.2892 -6.4803 0.4554 174.621 0.5755 177.9548 -176.5835 0.7958 -0.0974 -166.7036 176.7896 10.1833 -0.7936 -177.261 -0.8744 -177.8556 175.0352 -1.9459 0.1536 179.3378 -175.4477 3.7365 -0.1828 -179.7783 176.5785 -3.017 179.0622 -0.4855 -0.3878 -179.9355 0.016 -179.4508 0.2795 179.8218 -178.9166 0.6257 -179.4779 0.2253 0.368 -179.9288 0.2124 -179.9375 -0.3565 179.9437 179.2435 -0.4563 -170.805 4.3073 -5.8498 169.2624 174.5166 -2.0636 76.2565 -1.2045 -177.7847 -99.4645 -174.9061 -0.1109 1.3163 176.1115 0.7642 -179.8022 -179.2655 0.1681 -0.9388 -174.9342 179.0344 5.039 0.6539 176.9752 103.0718 -179.8577 -3.5365 -77.4398 5.6932 -105.8877 126.0354 0.4108 178.2726 -177.8766 -0.0149 -178.9819 0.2145 -0.7077 178.4887 -0.6526 178.0521 -178.4974 0.2073 0.2706 -179.9564 -178.4297 1.3432 0.3425 179.712 -179.4323 -0.0628 -102.0841 77.6913 178.61 -0.5882 -0.7573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0413573721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.94556999999986 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7.104681 7.177296 7.360104 5.497150 4.643745 6.716710 8.189353 6.457890 2.911935 3.099813 5.167218 2.073783 3.185228 2.154455 4.232359 2.590820 1.013526 0.000000 3.031602 4.003205 4.409067 4.851308 4.198288 5.390732 6.074348 6.197375 5.293454 4.582558 6.430685 6.721014 6.811416 6.988868 6.280409 7.808394 2.518047 4.786621 2.923354 1.352445 1.372052 2.196509 2.161352 3.263808 2.154194 3.121153 0.000000 2.627686 4.223329 4.042421 4.786081 3.301262 4.815730 6.438654 6.167543 4.505793 3.583163 5.894700 6.889605 7.283280 6.831718 5.433536 7.974778 2.689061 5.222380 2.114994 2.057041 2.186991 3.208343 2.632654 4.258583 3.123376 4.040521 1.031407 0.000000 4.706328 6.284276 5.669450 6.530859 4.361238 5.959647 8.235126 7.706950 5.359257 4.221389 6.873979 8.499575 9.057159 8.164247 5.923354 9.475183 5.110506 7.220698 3.988808 4.663617 4.161944 5.120245 4.048957 5.878366 5.362293 6.163692 3.837077 3.400039 0.000000 3.246821 4.078825 3.607134 4.090793 3.843313 4.069891 5.669816 5.015537 4.172179 4.422817 4.766293 5.746055 6.517287 5.458123 4.926718 6.630427 3.555623 4.943364 3.407869 3.889136 4.846105 5.229596 5.397300 6.086975 4.697660 5.101964 4.004141 3.783098 3.048711 0.000000 3.486127 3.425366 3.500445 3.470919 4.649556 4.173346 4.570380 4.146773 4.707111 5.427166 4.678357 4.657502 5.346354 4.675043 5.517033 5.475043 3.431444 4.035152 4.118635 3.995690 5.367767 5.417389 6.105156 6.198466 4.620819 4.744789 4.537657 4.539292 4.359629 1.393983 0.000000 4.200503 3.492402 4.385510 3.999812 5.724235 5.305802 4.269175 4.604759 5.917327 6.499311 5.822919 4.722716 4.821808 5.334672 6.801564 5.519149 3.608541 3.673531 4.950478 3.840175 5.115266 4.841378 5.927124 5.444902 4.047997 3.976339 4.557126 4.860893 4.888960 2.420362 1.392905 0.000000 4.647258 4.200879 5.202877 4.974225 6.094177 6.176176 5.188878 5.770575 6.574189 6.722660 6.847476 5.862316 5.648784 6.568260 7.485023 6.713804 3.898274 4.352360 5.173058 3.565482 4.261553 3.936967 4.979513 4.410349 3.484243 3.554960 4.048642 4.513503 4.359031 2.792632 2.409599 1.393389 0.000000 4.483047 4.758426 5.289317 5.437537 5.517126 6.121931 6.186814 6.435801 6.217305 5.953743 6.923365 6.769764 6.773223 7.160421 7.076253 7.695231 4.017119 5.212289 4.639186 3.449090 3.577324 3.666683 4.074510 4.241295 3.582929 4.016639 3.442027 3.757412 3.046016 2.427097 2.790408 2.419835 1.394770 0.000000 3.804433 4.690100 4.563598 5.041312 4.380803 5.154758 6.379751 6.096828 5.065784 4.752977 5.976106 6.705127 7.138461 6.664321 5.840895 7.644700 3.841011 5.454852 3.725676 3.608417 3.927694 4.395062 4.331583 5.171169 4.209344 4.767225 3.408425 3.323261 2.108472 1.394041 2.403677 2.780697 2.405882 1.394861 0.000000 3.204450 4.501453 3.400491 4.199360 3.179906 3.491978 6.180113 5.098855 3.376612 3.693414 4.163691 6.041749 7.113456 5.348390 3.995024 6.894693 3.959298 5.531175 3.123973 4.484774 5.444758 6.003902 5.909593 6.928313 5.476627 5.941211 4.467469 4.001951 3.126226 1.091466 2.158348 3.407693 3.883798 3.418290 2.166371 0.000000 3.619200 3.396568 3.189120 3.045037 4.713865 3.693786 4.264326 3.437373 4.446318 5.581813 3.973050 4.044236 5.091667 3.801464 5.179564 4.759946 3.758040 4.013186 4.384708 4.648895 6.255810 6.295716 7.029554 7.105498 5.361657 5.392666 5.297141 5.214180 5.197780 2.150478 1.091665 2.157986 3.400627 3.881826 3.391402 2.474931 0.000000 4.787034 3.518579 4.758094 4.041783 6.490904 5.728116 3.666738 4.356236 6.536611 7.347981 6.102580 4.178014 4.051967 5.122480 7.421305 4.850537 4.045681 3.338673 5.719057 4.411368 5.868331 5.395948 6.754183 5.903966 4.461990 4.140490 5.329147 5.710160 5.979705 3.407149 2.156325 1.091273 2.160224 3.409388 3.871694 4.304906 2.485468 0.000000 5.490181 4.720201 6.066804 5.667678 7.078288 7.129390 5.398340 6.383491 7.585926 7.708768 7.784356 6.258214 5.660510 7.255069 8.525149 7.056487 4.518371 4.586763 6.074105 3.996927 4.501424 3.880234 5.222409 4.093217 3.530052 3.407691 4.552524 5.189934 5.197030 3.885069 3.402148 2.160258 1.092454 2.152461 3.394627 4.976187 4.306536 2.493642 0.000000 5.237209 5.579177 6.192792 6.374912 6.174021 7.039328 7.020800 7.423866 7.024133 6.482558 7.896107 7.712772 7.540007 8.185265 7.873198 8.652689 4.697111 5.969930 5.247048 3.811015 3.279469 3.382729 3.569378 3.770172 3.704604 4.225271 3.556700 3.975595 3.117058 3.416650 3.881729 3.408885 2.160798 1.091323 2.164650 4.321264 4.973113 4.310792 2.479887 0.000000 C19H15BIN4(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 0 421.94556999999986 AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;32,31,33,30,34,35,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHIC3C3C3C3C3C3HHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;;s30;s31;s32;s33;s29s30s34;s30;s31;s32;s33;s34;/rC:1.0915,-1.0305,1.1792;2.8237,.5232,.426;2.1425,-1.7594,.5506;3.1926,-.8229,.1076;-.1633,-2.9225,1.4517;1.9995,-3.1297,.3893;4.7024,1.3384,-.5851;4.3766,-1.0523,-.5796;.8177,-3.7204,.8554;-1.0956,-3.3772,1.8039;2.7691,-3.7372,-.0955;5.1501,.0585,-.9296;5.3025,2.2122,-.8658;4.6986,-2.0626,-.8482;.6509,-4.794,.7519;6.0912,-.0606,-1.4698;1.4519,.4696,1.1354;3.5701,1.5838,.0736;-.0433,-1.6041,1.6173;.4125,1.5187,1.4894;-1.5969,2.3204,2.0707;-.8159,3.3818,1.722;-2.6301,2.2858,2.4006;-1.0361,4.4441,1.7014;.4164,2.867,1.3771;1.2236,3.3706,1.0277;-.8234,1.1955,1.9333;-1.0683,.1985,2.0332;-3.3119,-.5476,-.4102;-.5128,-.633,-1.6154;.6592,-.1041,-2.1536;.8035,1.2709,-2.3228;-.2379,2.1242,-1.9636;-1.4203,1.6105,-1.431;-1.5449,.2324,-1.2556;-.6036,-1.7087,-1.4543;1.4803,-.7763,-2.41;1.7373,1.6769,-2.7154;-.1336,3.2038,-2.0936;-2.232,2.2822,-1.1465; 0.2795863 0.1402465 0.1214077 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= 461 461 461 461 461 MxSgAt= 40 MxSgA2= 40. 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= 462 462 462 462 462 MxSgAt= 40 MxSgA2= 40. 1 0.7577 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 C C C C C C C C C H H C H H H H B N N C C C H H N H N H I C C C C C C H H H H H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 13 13 1 1 14 1 14 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.01957 -0.01987 0.00581 0.00598 -0.00677 -0.00626 -0.00711 -0.00649 0.00819 0.00028 0.00025 0.00873 0.00029 0.00026 -0.00067 -0.00072 0.05079 0.01037 0.00989 0.05269 0.00271 0.00401 -0.00057 -0.00065 0.09014 0.00119 0.08815 0.00105 -0.00000 0.00127 -0.00072 0.00089 -0.00160 0.00208 -0.00123 -0.00008 0.00004 -0.00007 0.00043 -0.00019 -22.00240 -22.33214 6.53524 6.72653 -7.61113 -7.04204 -7.99467 -7.29828 9.20573 1.24717 1.10578 9.81314 1.28844 1.14781 -3.00604 -3.21412 72.84909 3.35033 3.19625 59.23720 3.05114 4.50384 -2.53706 -2.89190 29.12546 5.30748 28.48234 4.71020 -0.00008 1.43029 -0.81416 0.99619 -1.79665 2.33824 -1.37909 -0.36038 0.18221 -0.30515 1.91568 -0.86114 -7.85100 -7.96866 2.33194 2.40019 -2.71584 -2.51278 -2.85270 -2.60421 3.28483 0.44502 0.39457 3.50157 0.45975 0.40957 -1.07263 -1.14688 25.99437 1.19548 1.14050 21.13731 1.08872 1.60708 -0.90528 -1.03190 10.39269 1.89384 10.16321 1.68072 -0.00003 0.51036 -0.29051 0.35546 -0.64109 0.83434 -0.49209 -0.12859 0.06502 -0.10888 0.68356 -0.30728 -7.33921 -7.44920 2.17992 2.24373 -2.53880 -2.34897 -2.66674 -2.43444 3.07070 0.41601 0.36885 3.27331 0.42978 0.38287 -1.00271 -1.07212 24.29984 1.11755 1.06616 19.75940 1.01775 1.50232 -0.84627 -0.96463 9.71521 1.77039 9.50069 1.57115 -0.00003 0.47709 -0.27158 0.33229 -0.59930 0.77995 -0.46001 -0.12021 0.06078 -0.10179 0.63900 -0.28724 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 0.007335 0.000467 -0.008229 -0.004329 0.003511 0.004216 0.000461 0.001408 -0.007710 0.000110 0.000507 -0.005116 -0.000394 -0.000175 0.000962 -0.001041 -0.035693 0.003022 -0.014774 -0.029910 -0.004683 -0.014941 -0.000572 -0.003231 -0.064240 0.023510 -0.003898 0.006392 0.001072 -0.001901 0.000848 -0.002786 0.000699 0.000062 0.001965 0.000166 -0.000200 -0.001266 -0.003249 0.003208 0.009506 0.010058 -0.021316 -0.020711 0.012186 0.009631 0.013783 0.010666 -0.021857 0.000798 0.000412 -0.023210 0.001427 0.000849 -0.000329 0.001174 -0.040692 -0.040015 -0.039379 -0.085903 0.015996 0.014965 0.005304 0.003568 -0.103829 -0.014379 -0.115049 -0.017300 -0.000356 -0.002937 0.001306 -0.001875 0.000296 0.000462 0.000998 0.000100 0.000193 0.000029 -0.002560 -0.001956 -0.016842 -0.010525 0.029546 0.025039 -0.015697 -0.013847 -0.014244 -0.012074 0.029567 -0.000908 -0.000919 0.028326 -0.001033 -0.000674 -0.000633 -0.000133 0.076384 0.036993 0.054154 0.115814 -0.011313 -0.000024 -0.004732 -0.000338 0.168069 -0.009131 0.118946 0.010908 -0.000717 0.004838 -0.002155 0.004661 -0.000995 -0.000524 -0.002963 -0.000266 0.000007 0.001237 0.005809 -0.001252 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 0.005406 0.003183 0.001269 -0.001853 0.004132 0.003237 -0.000269 0.000384 -0.003470 0.001491 0.001108 -0.006828 -0.001179 -0.000988 0.003418 -0.003378 -0.044048 -0.003734 0.003439 0.113206 0.017535 0.020505 -0.004101 0.003667 0.131439 -0.008508 0.146802 0.003085 0.000436 0.000351 0.001311 0.000336 0.002088 -0.002339 0.001937 0.001063 0.000546 0.000016 0.002361 0.002067 -0.013429 -0.016268 0.029113 0.032026 -0.014594 -0.013093 -0.016106 -0.014689 0.028852 -0.000818 -0.000816 0.033481 -0.000621 -0.000861 -0.000283 -0.000123 0.089530 0.055729 0.042308 0.203002 0.011531 0.010593 0.000026 -0.002516 0.238602 -0.009634 0.267786 -0.019899 0.000173 0.004049 -0.000631 0.003144 0.001469 0.006292 -0.000191 0.000541 0.000361 0.000146 0.004208 0.004296 0.007025 0.008541 -0.002211 -0.000174 0.001814 0.002543 0.004082 0.003875 -0.010761 -0.000663 -0.000532 -0.007192 0.000922 0.000749 -0.001894 0.002281 -0.079790 0.001189 -0.000164 0.161567 0.021672 0.025377 0.000589 -0.003887 0.206484 0.005400 0.188003 0.000674 0.000120 -0.001233 0.002284 0.000459 0.004389 -0.003230 0.001969 0.000217 0.000764 0.001792 0.002713 0.002247 0.4066 -0.2431 0.8807 -0.4231 0.8042 0.4174 0.8097 0.5423 -0.2241 -0.025 0.0103 0.0147 -3.352 1.383 1.969 -1.196 0.494 0.703 -1.118 0.461 0.657 1 C 13 0.5516 -0.248 0.7964 0.6906 0.6712 -0.2694 -0.4677 0.6986 0.5415 -0.0245 0.0099 0.0145 -3.281 1.329 1.952 -1.171 0.474 0.697 -1.094 0.443 0.651 2 C 13 0.7638 -0.4854 -0.4254 0.4351 0.874 -0.2161 0.4767 -0.0201 0.8788 -0.0252 -0.0201 0.0454 -3.388 -2.702 6.091 -1.209 -0.964 2.173 -1.13 -0.901 2.032 3 C 13 0.8048 0.3028 -0.5105 -0.2459 0.9529 0.1775 0.5402 -0.0173 0.8413 -0.0253 -0.0203 0.0456 -3.401 -2.719 6.12 -1.213 -0.97 2.184 -1.134 -0.907 2.041 4 C 13 0.479 -0.0986 0.8723 0.6509 -0.6269 -0.4283 0.589 0.7729 -0.236 -0.0239 0.0091 0.0148 -3.209 1.226 1.984 -1.145 0.437 0.708 -1.071 0.409 0.662 5 C 13 0.467 -0.1213 0.8759 -0.4814 0.796 0.367 0.7417 0.5931 -0.3133 -0.0212 0.0088 0.0123 -2.842 1.187 1.655 -1.014 0.424 0.591 -0.948 0.396 0.552 6 C 13 0.5338 -0.0851 0.8413 0.7665 0.4688 -0.439 -0.357 0.8792 0.3155 -0.0249 0.0095 0.0154 -3.338 1.278 2.061 -1.191 0.456 0.735 -1.114 0.426 0.687 7 C 13 0.532 -0.1063 0.8401 0.654 0.6818 -0.3278 -0.5379 0.7238 0.4322 -0.0219 0.0092 0.0127 -2.934 1.231 1.703 -1.047 0.439 0.608 -0.979 0.411 0.568 8 C 13 -0.55 0.7174 0.4275 0.6917 0.6782 -0.2481 0.4679 -0.1593 0.8693 -0.0256 -0.0215 0.0471 -3.437 -2.88 6.316 -1.226 -1.028 2.254 -1.146 -0.961 2.107 9 C 13 0.597 -0.1693 0.7842 -0.5226 0.6596 0.5402 0.6087 0.7323 -0.3053 -0.0014 -9.0E-4 0.0023 -0.74 -0.494 1.234 -0.264 -0.176 0.44 -0.247 -0.165 0.412 10 H 1 0.3996 0.0264 0.9163 -0.5932 0.7696 0.2365 0.6989 0.638 -0.3232 -0.0013 -6.0E-4 0.0019 -0.689 -0.323 1.011 -0.246 -0.115 0.361 -0.23 -0.108 0.337 11 H 1 0.7283 0.5809 -0.3635 -0.4411 0.8034 0.4 0.5244 -0.131 0.8414 -0.0273 -0.023 0.0503 -3.659 -3.092 6.751 -1.306 -1.103 2.409 -1.221 -1.031 2.252 12 C 13 0.3947 -0.1304 0.9095 0.811 0.5147 -0.2782 -0.4319 0.8474 0.3089 -0.0014 -9.0E-4 0.0024 -0.766 -0.496 1.261 -0.273 -0.177 0.45 -0.255 -0.165 0.421 13 H 1 0.598 -0.0046 0.8015 0.6097 0.6517 -0.4512 -0.5202 0.7585 0.3925 -0.0013 -6.0E-4 0.0019 -0.705 -0.317 1.021 -0.251 -0.113 0.364 -0.235 -0.106 0.341 14 H 1 -0.5203 0.7493 0.4097 0.4853 -0.1354 0.8638 0.7027 0.6483 -0.2932 -0.0037 -5.0E-4 0.0042 -1.994 -0.264 2.259 -0.712 -0.094 0.806 -0.665 -0.088 0.753 15 H 1 0.7044 0.6191 -0.3473 0.517 -0.1122 0.8486 -0.4864 0.7773 0.3991 -0.0039 -5.0E-4 0.0045 -2.107 -0.272 2.379 -0.752 -0.097 0.849 -0.703 -0.091 0.794 16 H 1 0.8696 -0.0235 -0.4932 0.2177 0.9148 0.3403 0.4432 -0.4033 0.8006 -0.0853 -0.0809 0.1661 -14.601 -13.843 28.444 -5.21 -4.94 10.15 -4.87 -4.618 9.488 17 B 11 0.5025 0.7851 -0.362 0.6268 -0.6193 -0.4729 0.5954 -0.0107 0.8033 -0.043 -0.0353 0.0783 -1.657 -1.362 3.019 -0.591 -0.486 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-0.000514194 0.001442726 0.082815175 0.015938417 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7603 0.7620 0.7626 0.7633 0.7637 0.7654 0.7659 0.7653 0.7658 0.7659 0.7654 0.7654 0.7657 0.7658 0.7659 0.7660 0.7662 0.7663 0.7664 0.7664 0.7664 0.7663 0.7665 0.7661 0.7665 0.7665 0.7664 0.7663 0.7662 0.7662 0.7663 0.7663 0.7663 0.7663 0.7663 0.7663 0.7663 0.7663 0.7663 0.7663 0.7663 0.7663 0.7663 0.7663 0.7663 open 1 1 1 -1273.68438790785 -1273.68438815615 -0.000000248297 -1273.68438817165 -0.000000015503 -1273.68438817295 -0.000000001301 -1273.68438817359 -0.000000000642 -1273.68438817359 -0.000000000001 -1273.68438817361 -0.000000000013 -1273.68438817 7 0.7663 1.078969558155e+03 -7.670540465111e+03 2.929484024527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572423966 LenY= 1572209134 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. 0.7663 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C C C H H C H H H H B N N C C C H H N H N H I C C C C C C H H H H H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 13 13 1 1 14 1 14 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.03273 -0.03531 0.01160 0.01198 -0.01506 -0.01430 -0.01481 -0.01434 0.01897 0.00057 0.00058 0.01878 0.00056 0.00058 -0.00158 -0.00156 0.04436 0.02249 0.02308 -0.03443 -0.00429 0.00089 -0.00021 -0.00057 0.03245 -0.00172 0.03577 -0.00175 0.00000 0.00111 0.00099 0.00127 -0.00003 0.00021 -0.00013 -0.00004 -0.00005 -0.00004 -0.00001 0.00000 -36.79395 -39.69102 13.03789 13.46577 -16.93534 -16.07261 -16.64486 -16.12033 21.32733 2.55560 2.57458 21.11156 2.50601 2.60909 -7.07140 -6.98918 63.62395 7.26504 7.45831 -38.70847 -4.82566 0.99586 -0.94299 -2.55388 10.48590 -7.70409 11.55656 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AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;32,31,33,30,34,35,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHIC3C3C3C3C3C3HHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;;s30;s31;s32;s33;s29s30s34;s30;s31;s32;s33;s34;/rC:-.8285,-.4637,-1.5914;-2.8598,-.7173,-.2529;-1.1706,-1.8444,-1.5042;-2.4025,-1.9955,-.7071;1.0995,-.9325,-2.7278;-.3174,-2.7795,-2.0716;-4.5734,-1.6793,.9108;-3.0932,-3.1351,-.3185;.8422,-2.3064,-2.6996;2.0124,-.5587,-3.2041;-.5244,-3.8525,-2.0255;-4.2083,-2.9685,.5081;-5.4424,-1.546,1.5662;-2.7799,-4.1336,-.6372;1.5501,-2.9978,-3.1602;-4.7909,-3.8281,.8448;-1.876,.3437,-.7956;-3.9265,-.5709,.5514;.2906,-.0182,-2.1895;-1.638,1.8105,-.483;-.5301,3.7569,-.4299;-1.6268,3.886,.3693;.2585,4.4653,-.6618;-1.9787,4.7292,.9547;-2.2973,2.6819,.3149;-3.1325,2.4132,.8223;-.5639,2.4873,-.9492;.1192,1.9866,-1.5378;2.955,1.6015,.298;.9866,-.5848,1.098;-.1158,-1.1282,1.7558;-.8904,-.3436,2.607;-.5526,.9924,2.8133;.5518,1.5495,2.1689;1.3103,.7546,1.3096;1.5672,-1.1977,.4063;-.389,-2.1688,1.5706;-1.7698,-.7703,3.0922;-1.1542,1.6149,3.4797;.8107,2.5975,2.3293; 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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12 12 12 1 1 14 1 14 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 0 0 0 1 1 2 1 2 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "28_PhI_a.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 1 1 1 2 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 12 17 20 20 21 21 21 22 22 25 25 27 29 30 30 30 31 31 32 32 33 33 34 34 3 17 19 4 17 18 4 6 8 9 10 19 9 11 12 13 18 12 14 15 16 20 25 27 22 23 27 24 25 26 39 28 35 31 35 36 32 37 33 38 34 39 35 40 1.4252 1.5435 1.3448 1.4315 1.5453 1.3439 1.4751 1.3872 1.3881 1.398 1.0954 1.3342 1.401 1.0938 1.3991 1.0965 1.3328 1.3981 1.0939 1.0915 1.0916 1.5186 1.353 1.3524 1.3631 1.0852 1.3721 1.0851 1.3793 1.0135 3.5301 1.0314 2.1085 1.394 1.394 1.0915 1.3929 1.0917 1.3934 1.0913 1.3948 1.0925 1.3949 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 17 4 4 17 1 1 4 2 2 3 9 9 10 3 3 9 12 12 13 4 4 12 5 5 6 7 7 8 1 1 2 2 1 17 17 25 22 22 23 21 21 24 20 20 20 22 22 26 20 20 21 31 31 35 30 30 32 31 31 33 32 32 34 33 33 35 29 29 30 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 17 17 17 18 19 20 20 20 21 21 21 22 22 22 25 25 25 25 25 25 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 39 17 19 19 17 18 18 4 6 6 3 8 8 10 19 19 9 11 11 13 18 18 12 14 14 6 15 15 8 16 16 2 20 20 7 5 25 27 27 23 27 27 24 25 25 22 26 39 26 39 39 21 28 28 35 36 36 32 37 37 33 38 38 34 39 39 35 40 40 30 34 34 33 108.1994 123.2208 128.3748 107.3542 122.7282 129.8439 109.4372 118.7153 131.7303 110.2878 119.034 130.6134 119.8339 123.626 116.538 117.6948 121.8478 120.4524 119.3993 124.1925 116.408 117.6806 121.6885 120.6296 119.5514 119.6439 120.8032 119.2206 119.8355 120.9432 104.7144 120.331 133.6833 117.1383 117.1891 131.8446 122.4726 105.5468 130.3977 106.8479 122.7544 130.6101 106.5722 122.8153 110.4023 121.7403 100.1516 127.7545 94.0773 74.7998 110.6142 118.671 130.4594 119.1162 120.0543 120.807 120.5654 119.3041 120.0959 119.7208 119.9704 120.2961 120.4304 120.207 119.3622 119.1828 120.2292 120.585 119.6219 119.3933 120.98 78.6737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 17 17 19 19 3 3 19 19 3 17 17 17 18 18 4 4 18 18 4 17 1 1 6 6 1 1 4 4 2 2 3 3 10 10 19 19 9 10 3 3 11 11 13 13 18 18 12 13 4 4 14 14 1 1 2 2 17 17 17 27 27 27 17 17 25 25 23 23 27 27 22 22 23 23 21 21 21 24 24 24 20 22 26 35 35 36 36 31 31 36 36 30 30 37 37 31 31 38 38 32 32 39 39 32 34 33 33 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 17 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 3 3 3 3 17 17 17 17 19 19 4 4 4 4 17 17 17 17 18 18 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 19 19 9 9 9 9 12 12 12 12 18 18 12 12 12 12 20 20 20 20 25 25 25 25 25 25 27 27 27 27 22 22 22 22 27 27 27 27 25 25 25 25 25 25 39 39 39 31 31 31 31 35 35 35 35 32 32 32 32 33 33 33 33 34 34 34 34 39 39 35 35 35 35 4 6 4 6 2 20 2 20 5 5 3 8 3 8 1 20 1 20 7 7 2 8 2 8 9 11 9 11 12 14 12 14 6 15 6 15 1 1 5 15 5 15 8 16 8 16 2 2 7 16 7 16 25 27 25 27 22 26 39 22 26 39 21 28 21 28 24 25 24 25 20 28 20 28 20 26 39 20 26 39 33 33 33 32 37 32 37 29 34 29 34 33 38 33 38 34 39 34 39 35 40 35 40 25 25 29 30 29 30 0.7847 -175.7355 175.9725 -0.5477 -0.4251 168.3838 -175.2892 -6.4803 0.4554 174.621 0.5755 177.9548 -176.5835 0.7958 -0.0974 -166.7036 176.7896 10.1833 -0.7936 -177.261 -0.8744 -177.8556 175.0352 -1.9459 0.1536 179.3378 -175.4477 3.7365 -0.1828 -179.7783 176.5785 -3.017 179.0622 -0.4855 -0.3878 -179.9355 0.016 -179.4508 0.2795 179.8218 -178.9166 0.6257 -179.4779 0.2253 0.368 -179.9288 0.2124 -179.9375 -0.3565 179.9437 179.2435 -0.4563 -170.805 4.3073 -5.8498 169.2624 174.5166 -2.0636 76.2565 -1.2045 -177.7847 -99.4645 -174.9061 -0.1109 1.3163 176.1115 0.7642 -179.8022 -179.2655 0.1681 -0.9388 -174.9342 179.0344 5.039 0.6539 176.9752 103.0718 -179.8577 -3.5365 -77.4398 5.6932 -105.8877 126.0354 0.4108 178.2726 -177.8766 -0.0149 -178.9819 0.2145 -0.7077 178.4887 -0.6526 178.0521 -178.4974 0.2073 0.2706 -179.9564 -178.4297 1.3432 0.3425 179.712 -179.4323 -0.0628 -102.0841 77.6913 178.61 -0.5882 -0.7573 -179.9555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00199 0.00240 0.00602 0.00696 0.00730 0.00941 0.01026 0.01217 0.01311 0.01402 0.01595 0.01724 0.01759 0.01811 0.01858 0.01901 0.01920 0.02110 0.02205 0.02225 0.02247 0.02354 0.02514 0.02580 0.02786 0.02849 0.02883 0.02921 0.02971 0.03041 0.03139 0.03153 0.03305 0.03807 0.03823 0.03977 0.05181 0.06332 0.07072 0.08256 0.10105 0.10554 0.10692 0.10909 0.11164 0.11563 0.11620 0.11739 0.11863 0.11970 0.12334 0.13095 0.13177 0.13820 0.14080 0.15677 0.16412 0.17655 0.18357 0.18846 0.19080 0.19178 0.19278 0.19776 0.20202 0.21107 0.22029 0.22131 0.22437 0.23035 0.23495 0.23854 0.24739 0.27088 0.28163 0.29259 0.31817 0.33449 0.34801 0.35400 0.35762 0.35971 0.36037 0.36275 0.36467 0.36587 0.36611 0.36630 0.36673 0.36713 0.36902 0.38405 0.38567 0.39758 0.40589 0.43491 0.43782 0.44378 0.44791 0.45128 0.45926 0.46114 0.46268 0.47937 0.48307 0.49208 0.49376 0.50950 0.51311 0.53153 0.56742 0.56872 0.57755 1.21231 Angle between quadratic step and forces= 67.99 degrees. 1 2 0.00059728 0.00000043 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.69315 2.91672 2.54138 2.70516 2.92022 2.53961 2.78754 2.62138 2.62309 2.64187 2.07004 2.52129 2.64759 2.06697 2.64385 2.07216 2.51865 2.64199 2.06710 2.06256 2.06289 2.86971 2.55676 2.55575 2.57587 2.05078 2.59280 2.05049 2.60655 1.91529 6.67083 1.94908 3.98443 2.63425 2.63436 2.06257 2.63221 2.06295 2.63312 2.06221 2.63573 2.06444 2.63591 2.06230 1.88844 2.15061 2.24056 1.87368 2.14201 2.26620 1.91004 2.07197 2.29913 1.92489 2.07754 2.27963 2.09150 2.15768 2.03397 2.05416 2.12665 2.10229 2.08391 2.16757 2.03170 2.05391 2.12386 2.10538 2.08657 2.08818 2.10841 2.08079 2.09152 2.11086 1.82761 2.10017 2.33321 2.04445 2.04534 2.30112 2.13755 1.84214 2.27587 1.86485 2.14247 2.27958 1.86004 2.14353 1.92688 2.12477 1.74797 2.22974 1.64196 1.30550 1.93058 2.07120 2.27695 2.07897 2.09534 2.10848 2.10426 2.08225 2.09607 2.08952 2.09388 2.09956 2.10191 2.09801 2.08326 2.08013 2.09840 2.10461 2.08780 2.08381 2.11150 1.37311 0.01370 -3.06716 3.07130 -0.00956 -0.00742 2.93885 -3.05937 -0.11310 0.00795 3.04771 0.01004 3.10590 -3.08196 0.01389 -0.00170 -2.90953 3.08556 0.17773 -0.01385 -3.09379 -0.01526 -3.10417 3.05494 -0.03396 0.00268 3.13004 -3.06214 0.06521 -0.00319 -3.13772 3.08188 -0.05266 3.12522 -0.00847 -0.00677 -3.14047 0.00028 -3.13201 0.00488 3.13848 -3.12268 0.01092 -3.13248 0.00393 0.00642 -3.14035 0.00371 -3.14050 -0.00622 3.14061 3.12839 -0.00796 -2.98111 0.07518 -0.10210 2.95419 3.04589 -0.03602 1.33093 -0.02102 -3.10293 -1.73598 -3.05269 -0.00194 0.02297 3.07373 0.01334 -3.13814 -3.12877 0.00293 -0.01638 -3.05318 3.12474 0.08795 0.01141 3.08880 1.79894 -3.13911 -0.06172 -1.35158 0.09937 -1.84809 2.19973 0.00717 3.11144 -3.10453 -0.00026 -3.12382 0.00374 -0.01235 3.11521 -0.01139 3.10760 -3.11537 0.00362 0.00472 -3.14083 -3.11419 0.02344 0.00598 3.13657 -3.13169 -0.00110 -1.78170 1.35597 3.11733 -0.01027 -0.01322 -3.14082 -0.00001 -0.00001 -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 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 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4.563598 5.041312 4.380803 5.154758 6.379751 6.096828 5.065784 4.752977 5.976106 6.705127 7.138461 6.664321 5.840895 7.644700 3.841011 5.454852 3.725676 3.608417 3.927694 4.395062 4.331583 5.171169 4.209344 4.767225 3.408425 3.323261 2.108472 1.394041 2.403677 2.780697 2.405882 1.394861 0.000000 3.204450 4.501453 3.400491 4.199360 3.179906 3.491978 6.180113 5.098855 3.376612 3.693414 4.163691 6.041749 7.113456 5.348390 3.995024 6.894693 3.959298 5.531175 3.123973 4.484774 5.444758 6.003902 5.909593 6.928313 5.476627 5.941211 4.467469 4.001951 3.126226 1.091466 2.158348 3.407693 3.883798 3.418290 2.166371 0.000000 3.619200 3.396568 3.189120 3.045037 4.713865 3.693786 4.264326 3.437373 4.446318 5.581813 3.973050 4.044236 5.091667 3.801464 5.179564 4.759946 3.758040 4.013186 4.384708 4.648895 6.255810 6.295716 7.029554 7.105498 5.361657 5.392666 5.297141 5.214180 5.197780 2.150478 1.091665 2.157986 3.400627 3.881826 3.391402 2.474931 0.000000 4.787034 3.518579 4.758094 4.041783 6.490904 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0.000000 C19H15BIN4(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 0 421.94556999999986 AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;32,31,33,30,34,35,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHIC3C3C3C3C3C3HHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;;s30;s31;s32;s33;s29s30s34;s30;s31;s32;s33;s34;/rC:1.0915,-1.0305,1.1792;2.8237,.5232,.426;2.1425,-1.7594,.5506;3.1926,-.8229,.1076;-.1633,-2.9225,1.4517;1.9995,-3.1297,.3893;4.7024,1.3384,-.5851;4.3766,-1.0523,-.5796;.8177,-3.7204,.8554;-1.0956,-3.3772,1.8039;2.7691,-3.7372,-.0955;5.1501,.0585,-.9296;5.3025,2.2122,-.8658;4.6986,-2.0626,-.8482;.6509,-4.794,.7519;6.0912,-.0606,-1.4698;1.4519,.4696,1.1354;3.5701,1.5838,.0736;-.0433,-1.6041,1.6173;.4125,1.5187,1.4894;-1.5969,2.3204,2.0707;-.8159,3.3818,1.722;-2.6301,2.2858,2.4006;-1.0361,4.4441,1.7014;.4164,2.867,1.3771;1.2236,3.3706,1.0277;-.8234,1.1955,1.9333;-1.0683,.1985,2.0332;-3.3119,-.5476,-.4102;-.5128,-.633,-1.6154;.6592,-.1041,-2.1536;.8035,1.2709,-2.3228;-.2379,2.1242,-1.9636;-1.4203,1.6105,-1.431;-1.5449,.2324,-1.2556;-.6036,-1.7087,-1.4543;1.4803,-.7763,-2.41;1.7373,1.6769,-2.7154;-.1336,3.2038,-2.0936;-2.232,2.2822,-1.1465; 0.2795863 0.1402465 0.1214077 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= 462 462 462 462 462 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1273.68438817361 -1273.68438817 1 0.7663 1.078969558414e+03 -7.670540477642e+03 2.929484036797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572423966 LenY= 1572209134 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. 0.7663 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12033 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.42D-14 1.00D-09 XBig12= 4.00D+02 7.16D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.42D-14 1.00D-09 XBig12= 5.99D+01 1.45D+00. 120 vectors produced by pass 2 Test12= 6.42D-14 1.00D-09 XBig12= 1.62D+00 1.89D-01. 120 vectors produced by pass 3 Test12= 6.42D-14 1.00D-09 XBig12= 4.70D-02 2.73D-02. 120 vectors produced by pass 4 Test12= 6.42D-14 1.00D-09 XBig12= 6.57D-04 2.46D-03. 120 vectors produced by pass 5 Test12= 6.42D-14 1.00D-09 XBig12= 6.53D-06 2.07D-04. 120 vectors produced by pass 6 Test12= 6.42D-14 1.00D-09 XBig12= 5.68D-08 2.29D-05. 99 vectors produced by pass 7 Test12= 6.42D-14 1.00D-09 XBig12= 4.81D-10 1.68D-06. 28 vectors produced by pass 8 Test12= 6.42D-14 1.00D-09 XBig12= 4.57D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 6.42D-14 1.00D-09 XBig12= 4.62D-14 1.74D-08. 3 vectors produced by pass 10 Test12= 6.42D-14 1.00D-09 XBig12= 6.25D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 973 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.405 -3.358 311.816 -73.476 1.827 164.094 361.708 12.463 374.602 -87.081 -0.677 206.741 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 C C C C C C C C C H H C H H H H B N N C C C H H N H N H I C C C C C C H H H H H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 13 13 1 1 14 1 14 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.03273 -0.03531 0.01160 0.01198 -0.01506 -0.01430 -0.01481 -0.01434 0.01897 0.00057 0.00058 0.01878 0.00056 0.00058 -0.00158 -0.00156 0.04436 0.02248 0.02308 -0.03443 -0.00429 0.00089 -0.00021 -0.00057 0.03245 -0.00172 0.03577 -0.00175 0.00000 0.00111 0.00099 0.00127 -0.00003 0.00021 -0.00013 -0.00004 -0.00005 -0.00004 -0.00001 0.00000 -36.79396 -39.69093 13.03792 13.46561 -16.93534 -16.07260 -16.64473 -16.12018 21.32732 2.55560 2.57458 21.11138 2.50598 2.60906 -7.07139 -6.98912 63.62394 7.26500 7.45830 -38.70853 -4.82578 0.99591 -0.94297 -2.55391 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chk=28_PhI_a.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 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 14 14 12 12 12 1 1 14 1 14 1 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 2 2 0 0 0 1 1 2 1 2 1 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "28_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1148 A 1004 A 1004 1588 1148 94 93 2388.4444913109 40 40 40 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 -0.0419970546 0.000000 2.445798 0.000000 1.425154 2.385266 0.000000 2.367727 1.431509 1.475100 0.000000 2.286576 4.674098 2.735292 4.180579 0.000000 2.419709 3.744860 1.387176 2.612320 2.418562 0.000000 4.665153 2.283968 4.176033 2.725916 6.780830 5.312179 0.000000 3.726381 2.429964 2.601615 1.388079 5.313642 3.302254 2.412835 0.000000 2.723071 4.713411 2.386150 3.820343 1.398016 1.401047 6.538953 4.673750 0.000000 3.268083 5.698453 3.830617 5.271677 1.095416 3.412068 7.846106 6.405569 2.162892 0.000000 3.430079 4.292505 2.172987 2.951933 3.414188 1.093793 5.453384 3.166556 2.170870 4.321291 0.000000 4.701648 2.732338 3.813283 2.384204 6.541362 4.672273 1.399066 1.398084 6.019638 7.634444 4.557631 0.000000 5.694743 3.265881 5.269267 3.822431 7.849297 6.404766 1.096540 3.405343 7.633610 8.905296 6.512074 2.160088 0.000000 4.264587 3.438723 2.929500 2.172209 5.446738 3.155153 3.411197 1.093861 4.551037 6.506487 2.663387 2.170137 4.317324 0.000000 3.813236 5.753271 3.387448 4.758748 2.157583 2.172646 7.470599 5.445611 1.091462 2.482831 2.514359 6.827704 8.564017 5.138581 0.000000 5.740673 3.822475 4.749731 3.386920 7.472942 5.442199 2.160721 2.171590 6.827214 8.565467 5.142218 1.091633 2.480468 2.516711 7.545780 0.000000 1.543461 1.545316 2.405693 2.399350 3.770361 3.716395 3.778995 3.716358 4.246965 4.662026 4.576845 4.255583 4.676367 4.570306 5.338055 5.347088 0.000000 3.768313 1.343904 3.666325 2.436295 6.011972 4.978250 1.332811 2.833038 6.026674 7.026605 5.383573 2.414455 2.068526 3.926754 7.046857 3.382660 2.618248 0.000000 1.344838 3.763521 2.437157 3.655183 1.334208 2.829927 6.002555 4.966511 2.408400 2.070273 3.923450 6.018482 7.021912 5.364152 3.377358 7.038789 2.601551 5.059796 0.000000 2.656249 2.817035 3.823588 3.888550 4.478542 5.033491 4.768548 5.157949 5.292804 5.132515 5.974078 5.516179 5.471689 6.054749 6.360118 6.595317 1.518584 3.460994 3.158450 0.000000 4.387549 5.047430 5.739178 6.055777 5.470504 6.742725 6.906389 7.353996 6.617988 5.725779 7.774868 7.722653 7.499018 8.207491 7.576717 8.792638 3.687132 5.588173 4.245076 2.240148 0.000000 4.837479 4.806054 6.046150 6.029358 6.343756 7.218164 6.320577 7.205586 7.338952 6.765224 8.175303 7.325873 6.745286 8.164348 8.362810 8.351387 3.737320 5.018605 5.046458 2.243712 1.363092 0.000000 5.132295 6.062231 6.524147 6.987548 5.840594 7.403162 7.973600 8.313791 7.095735 5.897470 8.465186 8.751198 8.579106 9.119952 7.975443 9.825868 4.643516 6.659576 4.736741 3.267510 1.085226 2.225561 0.000000 5.896653 5.647860 7.064747 6.939908 7.422322 8.264277 6.913996 8.044263 8.414888 7.822130 9.200088 8.026479 7.193659 9.040101 9.438752 9.008151 4.722984 5.661035 6.129676 3.271289 2.227298 1.085072 2.772719 0.000000 3.960497 3.491883 5.006572 4.788912 5.818946 6.280290 4.955444 5.905292 6.620160 6.438774 7.163728 5.967938 5.415970 6.898519 7.690068 6.991335 2.622590 3.645685 4.501059 1.352982 2.198426 1.379324 3.266006 2.168433 0.000000 4.405723 3.321206 5.233425 4.723202 6.458079 6.577494 4.339704 5.664533 7.104681 7.177296 7.360104 5.497150 4.643745 6.716710 8.189353 6.457890 2.911935 3.099813 5.167218 2.073783 3.185228 2.154455 4.232359 2.590820 1.013526 0.000000 3.031602 4.003205 4.409067 4.851308 4.198288 5.390732 6.074348 6.197375 5.293454 4.582558 6.430685 6.721014 6.811416 6.988868 6.280409 7.808394 2.518047 4.786621 2.923354 1.352445 1.372052 2.196509 2.161352 3.263808 2.154194 3.121153 0.000000 2.627686 4.223329 4.042421 4.786081 3.301262 4.815730 6.438654 6.167543 4.505793 3.583163 5.894700 6.889605 7.283280 6.831718 5.433536 7.974778 2.689061 5.222380 2.114994 2.057041 2.186991 3.208343 2.632654 4.258583 3.123376 4.040521 1.031407 0.000000 4.706328 6.284276 5.669450 6.530859 4.361238 5.959647 8.235126 7.706950 5.359257 4.221389 6.873979 8.499575 9.057159 8.164247 5.923354 9.475183 5.110506 7.220698 3.988808 4.663617 4.161944 5.120245 4.048957 5.878366 5.362293 6.163692 3.837077 3.400039 0.000000 3.246821 4.078825 3.607134 4.090793 3.843313 4.069891 5.669816 5.015537 4.172179 4.422817 4.766293 5.746055 6.517287 5.458123 4.926718 6.630427 3.555623 4.943364 3.407869 3.889136 4.846105 5.229596 5.397300 6.086975 4.697660 5.101964 4.004141 3.783098 3.048711 0.000000 3.486127 3.425366 3.500445 3.470919 4.649556 4.173346 4.570380 4.146773 4.707111 5.427166 4.678357 4.657502 5.346354 4.675043 5.517033 5.475043 3.431444 4.035152 4.118635 3.995690 5.367767 5.417389 6.105156 6.198466 4.620819 4.744789 4.537657 4.539292 4.359629 1.393983 0.000000 4.200503 3.492402 4.385510 3.999812 5.724235 5.305802 4.269175 4.604759 5.917327 6.499311 5.822919 4.722716 4.821808 5.334672 6.801564 5.519149 3.608541 3.673531 4.950478 3.840175 5.115266 4.841378 5.927124 5.444902 4.047997 3.976339 4.557126 4.860893 4.888960 2.420362 1.392905 0.000000 4.647258 4.200879 5.202877 4.974225 6.094177 6.176176 5.188878 5.770575 6.574189 6.722660 6.847476 5.862316 5.648784 6.568260 7.485023 6.713804 3.898274 4.352360 5.173058 3.565482 4.261553 3.936967 4.979513 4.410349 3.484243 3.554960 4.048642 4.513503 4.359031 2.792632 2.409599 1.393389 0.000000 4.483047 4.758426 5.289317 5.437537 5.517126 6.121931 6.186814 6.435801 6.217305 5.953743 6.923365 6.769764 6.773223 7.160421 7.076253 7.695231 4.017119 5.212289 4.639186 3.449090 3.577324 3.666683 4.074510 4.241295 3.582929 4.016639 3.442027 3.757412 3.046016 2.427097 2.790408 2.419835 1.394770 0.000000 3.804433 4.690100 4.563598 5.041312 4.380803 5.154758 6.379751 6.096828 5.065784 4.752977 5.976106 6.705127 7.138461 6.664321 5.840895 7.644700 3.841011 5.454852 3.725676 3.608417 3.927694 4.395062 4.331583 5.171169 4.209344 4.767225 3.408425 3.323261 2.108472 1.394041 2.403677 2.780697 2.405882 1.394861 0.000000 3.204450 4.501453 3.400491 4.199360 3.179906 3.491978 6.180113 5.098855 3.376612 3.693414 4.163691 6.041749 7.113456 5.348390 3.995024 6.894693 3.959298 5.531175 3.123973 4.484774 5.444758 6.003902 5.909593 6.928313 5.476627 5.941211 4.467469 4.001951 3.126226 1.091466 2.158348 3.407693 3.883798 3.418290 2.166371 0.000000 3.619200 3.396568 3.189120 3.045037 4.713865 3.693786 4.264326 3.437373 4.446318 5.581813 3.973050 4.044236 5.091667 3.801464 5.179564 4.759946 3.758040 4.013186 4.384708 4.648895 6.255810 6.295716 7.029554 7.105498 5.361657 5.392666 5.297141 5.214180 5.197780 2.150478 1.091665 2.157986 3.400627 3.881826 3.391402 2.474931 0.000000 4.787034 3.518579 4.758094 4.041783 6.490904 5.728116 3.666738 4.356236 6.536611 7.347981 6.102580 4.178014 4.051967 5.122480 7.421305 4.850537 4.045681 3.338673 5.719057 4.411368 5.868331 5.395948 6.754183 5.903966 4.461990 4.140490 5.329147 5.710160 5.979705 3.407149 2.156325 1.091273 2.160224 3.409388 3.871694 4.304906 2.485468 0.000000 5.490181 4.720201 6.066804 5.667678 7.078288 7.129390 5.398340 6.383491 7.585926 7.708768 7.784356 6.258214 5.660510 7.255069 8.525149 7.056487 4.518371 4.586763 6.074105 3.996927 4.501424 3.880234 5.222409 4.093217 3.530052 3.407691 4.552524 5.189934 5.197030 3.885069 3.402148 2.160258 1.092454 2.152461 3.394627 4.976187 4.306536 2.493642 0.000000 5.237209 5.579177 6.192792 6.374912 6.174021 7.039328 7.020800 7.423866 7.024133 6.482558 7.896107 7.712772 7.540007 8.185265 7.873198 8.652689 4.697111 5.969930 5.247048 3.811015 3.279469 3.382729 3.569378 3.770172 3.704604 4.225271 3.556700 3.975595 3.117058 3.416650 3.881729 3.408885 2.160798 1.091323 2.164650 4.321264 4.973113 4.310792 2.479887 0.000000 C19H15BIN4(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 0 421.94556999999986 AuxInfo=1/0/N:9,12,6,8,5,7,21,22,3,4,1,2,20,17,19,18,27,25;32,31,33,30,34,35,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2;1.3,2.3,3.3,4.3,5.3,6.3/rA:40nC3C3C3C3C3C3C3C3C3HHC3HHHHBN2N2C3C3C3HHNHNHIC3C3C3C3C3C3HHHHH/rB:;s1;s2s3;;s3;;s4;s5s6;s5;s6;s7s8;s7;s8;s9;s12;s1s2;s2s7;s1s5;s17;;s21;s21;s22;s20s22;s25;s20s21;s27;;;s30;s31;s32;s33;s29s30s34;s30;s31;s32;s33;s34;/rC:1.0915,-1.0305,1.1792;2.8237,.5232,.426;2.1425,-1.7594,.5506;3.1926,-.8229,.1076;-.1633,-2.9225,1.4517;1.9995,-3.1297,.3893;4.7024,1.3384,-.5851;4.3766,-1.0523,-.5796;.8177,-3.7204,.8554;-1.0956,-3.3772,1.8039;2.7691,-3.7372,-.0955;5.1501,.0585,-.9296;5.3025,2.2122,-.8658;4.6986,-2.0626,-.8482;.6509,-4.794,.7519;6.0912,-.0606,-1.4698;1.4519,.4696,1.1354;3.5701,1.5838,.0736;-.0433,-1.6041,1.6173;.4125,1.5187,1.4894;-1.5969,2.3204,2.0707;-.8159,3.3818,1.722;-2.6301,2.2858,2.4006;-1.0361,4.4441,1.7014;.4164,2.867,1.3771;1.2236,3.3706,1.0277;-.8234,1.1955,1.9333;-1.0683,.1985,2.0332;-3.3119,-.5476,-.4102;-.5128,-.633,-1.6154;.6592,-.1041,-2.1536;.8035,1.2709,-2.3228;-.2379,2.1242,-1.9636;-1.4203,1.6105,-1.431;-1.5449,.2324,-1.2556;-.6036,-1.7087,-1.4543;1.4803,-.7763,-2.41;1.7373,1.6769,-2.7154;-.1336,3.2038,-2.0936;-2.232,2.2822,-1.1465; 0.2795863 0.1402465 0.1214077 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= 1135 1135 1135 1135 1135 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1274.22585222254 -1274.47313504560 -0.247282823064 -1274.72851293892 -0.255377893315 -1274.72888369146 -0.000370752545 -1274.72896750772 -0.000083816252 -1274.72899170137 -0.000024193654 -1274.72899342808 -0.000001726707 -1274.72899387184 -0.000000443762 -1274.72899400952 -0.000000137677 -1274.72899406345 -0.000000053936 -1274.72899408721 -0.000000023760 -1274.72899409234 -0.000000005130 -1274.72899409316 -0.000000000818 -1274.72899409330 -0.000000000146 -1274.72899409328 0.000000000021 -1274.72899409 15 0.7663 1.085238327301e+03 -7.678826480774e+03 2.930456665123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570203828 LenY= 1568884776 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. 0.7663 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 C C C C C C C C C H H C H H H H B N N C C C H H N H N H I C C C C C C H H H H H 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 14 14 13 13 13 1 1 14 1 14 1 127 13 13 13 13 13 13 1 1 1 1 1 -0.02302 -0.02430 0.00198 0.00221 -0.00797 -0.00743 -0.00796 -0.00749 0.00681 0.00056 0.00055 0.00679 0.00056 0.00057 -0.00155 -0.00154 0.00675 0.00811 0.00834 -0.02658 -0.00393 -0.00194 -0.00024 -0.00059 0.01395 -0.00172 0.01550 -0.00175 -0.00000 0.00074 0.00047 0.00083 -0.00007 0.00027 -0.00011 -0.00005 -0.00005 -0.00004 -0.00001 0.00001 -25.87932 -27.32068 2.22150 2.48377 -8.96230 -8.35166 -8.94924 -8.41575 7.65368 2.52529 2.46514 7.63365 2.50924 2.53145 -6.92444 -6.87452 9.68262 2.62168 2.69524 -29.87927 -4.41882 -2.17713 -1.07336 -2.63810 4.50620 -7.68457 5.00800 -7.81286 -0.00002 0.83033 0.52496 0.93467 -0.08122 0.30020 -0.12273 -0.21711 -0.23478 -0.18889 -0.03223 0.05273 -9.23438 -9.74870 0.79269 0.88627 -3.19797 -2.98008 -3.19331 -3.00295 2.73102 0.90108 0.87962 2.72388 0.89536 0.90328 -2.47081 -2.45300 3.45500 0.93548 0.96173 -10.66167 -1.57675 -0.77686 -0.38300 -0.94134 1.60792 -2.74205 1.78698 -2.78782 -0.00001 0.29628 0.18732 0.33351 -0.02898 0.10712 -0.04379 -0.07747 -0.08377 -0.06740 -0.01150 0.01882 -8.63241 -9.11320 0.74101 0.82850 -2.98950 -2.78581 -2.98514 -2.80719 2.55299 0.84234 0.82228 2.54631 0.83699 0.84440 -2.30975 -2.29309 3.22977 0.87450 0.89904 -9.96665 -1.47396 -0.72621 -0.35803 -0.87997 1.50311 -2.56330 1.67049 -2.60609 -0.00001 0.27697 0.17511 0.31177 -0.02709 0.10014 -0.04094 -0.07242 -0.07831 -0.06301 -0.01075 0.01759 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 0.003597 0.010413 -0.019922 -0.010951 0.008792 0.008597 0.009052 0.009157 -0.029333 -0.001424 -0.001068 -0.012733 0.001691 0.002467 -0.006525 0.006221 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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 0.001875 0.006766 -0.013206 -0.010413 0.004220 0.006882 -0.000077 0.003391 -0.010674 -0.000040 0.001457 -0.006088 -0.001045 0.000368 0.002093 -0.001646 -0.000300 -0.004367 -0.012249 -0.003866 -0.002595 -0.000729 -0.000583 -0.002105 0.010305 0.008943 0.002906 0.005283 0.000482 0.001680 -0.000153 -0.000425 -0.001175 -0.001142 0.000172 0.001178 -0.000385 0.000106 -0.000735 -0.000904 -0.006413 -0.010571 0.062060 0.064320 -0.027379 -0.026139 -0.034140 -0.032665 0.066764 -0.000567 -0.000372 0.072112 -0.002325 -0.002689 0.003433 -0.003622 0.157521 0.116305 0.103062 -0.001655 0.004264 0.017775 -0.001457 0.000646 0.115255 -0.003931 0.107900 -0.000933 0.001160 0.004169 0.001023 0.001309 0.001766 0.002230 0.002605 0.001864 0.000545 -0.000269 0.000740 0.001557 -0.009415 -0.002595 -0.020413 -0.012699 0.011730 0.009535 0.005130 0.003880 -0.024090 0.000910 0.000142 -0.009349 0.000746 -0.000189 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C 13 0.4318 -0.1581 0.888 0.83 -0.3158 -0.4599 0.3531 0.9356 -0.0051 -0.0477 0.0205 0.0272 -6.397 2.746 3.651 -2.283 0.98 1.303 -2.134 0.916 1.218 6 C 13 0.4947 -0.0607 0.8669 0.3172 0.9413 -0.1151 0.8091 -0.332 -0.485 -0.0508 0.0212 0.0295 -6.812 2.846 3.965 -2.431 1.016 1.415 -2.272 0.949 1.323 7 C 13 0.4932 -0.0725 0.8669 -0.0948 0.9861 0.1365 0.8647 0.1495 -0.4795 -0.0488 0.0209 0.0279 -6.542 2.804 3.738 -2.334 1.001 1.334 -2.182 0.935 1.247 8 C 13 0.8922 -0.0975 -0.4411 0.1565 0.9827 0.0993 0.4237 -0.1576 0.892 -0.0612 -0.054 0.1152 -8.209 -7.247 15.455 -2.929 -2.586 5.515 -2.738 -2.417 5.155 9 C 13 0.468 -0.1311 0.8739 0.8833 0.0987 -0.4583 -0.0261 0.9864 0.162 -0.0025 -0.0011 0.0036 -1.318 -0.605 1.924 -0.47 -0.216 0.686 -0.44 -0.202 0.642 10 H 1 0.3549 -0.1102 0.9284 0.8905 -0.2624 -0.3716 0.2846 0.9586 0.005 -0.0025 -0.0013 0.0038 -1.33 -0.716 2.046 -0.475 -0.255 0.73 -0.444 -0.239 0.682 11 H 1 0.1138 0.9935 0.0081 0.8618 -0.0946 -0.4984 0.4944 -0.0637 0.8669 -0.0607 -0.0538 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-0.1202 0.2472 -4.898 -4.638 9.535 -1.748 -1.655 3.402 -1.634 -1.547 3.181 25 N 14 -0.6216 0.7827 0.0317 0.2745 0.1797 0.9446 0.7337 0.5959 -0.3266 -0.0078 -0.0044 0.0123 -4.172 -2.365 6.538 -1.489 -0.844 2.333 -1.392 -0.789 2.181 26 H 1 0.2902 0.9479 -0.1317 0.9145 -0.3152 -0.2535 0.2818 0.0469 0.9583 -0.1385 -0.1299 0.2684 -5.342 -5.011 10.352 -1.906 -1.788 3.694 -1.782 -1.671 3.453 27 N 14 0.936 -0.2726 0.2229 -0.178 0.1801 0.9674 0.3038 0.9451 -0.1201 -0.0067 -0.0052 0.0119 -3.565 -2.774 6.339 -1.272 -0.99 2.262 -1.189 -0.925 2.114 28 H 1 -0.4217 0.7206 0.5504 -0.2241 -0.671 0.7067 0.8786 0.1747 0.4445 -0.001 -9.0E-4 0.002 -0.113 -0.099 0.212 -0.04 -0.035 0.076 -0.038 -0.033 0.071 29 I 127 0.319 0.7829 -0.5341 0.7915 -0.5301 -0.3043 0.5213 0.3257 0.7887 -0.0034 -0.0033 0.0068 -0.463 -0.445 0.908 -0.165 -0.159 0.324 -0.154 -0.149 0.303 30 C 13 0.7441 0.6196 -0.2498 -0.6622 0.7335 -0.153 0.0885 0.2793 0.9561 -0.004 -0.0031 0.0071 -0.533 -0.416 0.949 -0.19 -0.148 0.339 -0.178 -0.139 0.317 31 C 13 0.8862 0.4632 -0.013 -0.4432 0.8555 0.2676 0.1351 -0.2314 0.9634 -0.0035 -0.0033 0.0068 -0.473 -0.437 0.91 -0.169 -0.156 0.325 -0.158 -0.146 0.304 32 C 13 0.7091 0.7051 0.0046 -0.5729 0.5723 0.5867 0.411 -0.4187 0.8098 -0.0021 -0.0016 0.0037 -0.284 -0.214 0.498 -0.101 -0.076 0.178 -0.095 -0.071 0.166 33 C 13 0.5907 0.7491 -0.2998 -0.4271 0.6055 0.6715 0.6846 -0.2686 0.6777 -0.002 -0.0013 0.0033 -0.265 -0.172 0.437 -0.095 -0.061 0.156 -0.088 -0.057 0.146 34 C 13 -0.4379 -0.5975 0.6717 -0.3977 0.7989 0.4513 0.8063 0.0695 0.5875 -0.002 -0.0016 0.0036 -0.274 -0.213 0.487 -0.098 -0.076 0.174 -0.092 -0.071 0.162 35 C 13 0.8045 -0.018 -0.5937 -0.2929 0.8576 -0.4228 0.5167 0.5141 0.6846 -0.0019 -0.0013 0.0031 -1.011 -0.668 1.679 -0.361 -0.238 0.599 -0.337 -0.223 0.56 36 H 1 0.6226 0.7519 -0.2167 0.7781 -0.6242 0.0695 0.0831 0.2119 0.9738 -0.0024 -0.0013 0.0037 -1.257 -0.718 1.975 -0.449 -0.256 0.705 -0.419 -0.239 0.659 37 H 1 -0.0489 0.9527 0.3001 0.9965 0.026 0.0798 -0.0682 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1.15610 1.15917 1.16680 1.17468 1.17668 1.18813 1.19078 1.19543 1.20237 1.20515 1.21172 1.21835 1.22911 1.23133 1.23718 1.24276 1.24686 1.24876 1.26043 1.26635 1.27019 1.27423 1.27773 1.28640 1.28833 1.29264 1.29784 1.30582 1.31490 1.32272 1.32875 1.33919 1.34009 1.34889 1.35141 1.35635 1.36228 1.36652 1.36843 1.37052 1.37737 1.38106 1.38601 1.39316 1.39678 1.40145 1.40765 1.41502 1.41858 1.42118 1.42885 1.43435 1.43615 1.43667 1.44398 1.44675 1.45133 1.45822 1.46057 1.46370 1.46633 1.46826 1.47629 1.47935 1.48678 1.49311 1.50067 1.50403 1.51328 1.51752 1.52606 1.52984 1.54132 1.55047 1.55301 1.55673 1.56372 1.56743 1.57690 1.58232 1.59276 1.60041 1.60431 1.60481 1.61023 1.61969 1.62156 1.62659 1.63271 1.64283 1.64798 1.65589 1.65844 1.66511 1.66731 1.67191 1.68070 1.68822 1.69188 1.69738 1.70497 1.70534 1.71949 1.72988 1.73358 1.74078 1.74431 1.75112 1.75793 1.76753 1.77414 1.77915 1.79088 1.79631 1.80249 1.81160 1.81532 1.82870 1.83466 1.83890 1.84654 1.84903 1.84977 1.86344 1.86604 1.87009 1.88331 1.89370 1.90192 1.90797 1.91003 1.92080 1.92573 1.93184 1.94297 1.94510 1.94919 1.95926 1.96437 1.97084 1.98172 1.98668 2.00226 2.00958 2.02199 2.02609 2.03453 2.03777 2.04816 2.05709 2.06090 2.06438 2.07436 2.08540 2.09305 2.10105 2.11025 2.12338 2.13415 2.13606 2.14298 2.15619 2.15949 2.17779 2.18378 2.19107 2.20083 2.21039 2.21768 2.22398 2.22963 2.23882 2.25056 2.25973 2.29090 2.29940 2.32618 2.33142 2.34579 2.35704 2.35955 2.36600 2.37468 2.38100 2.39246 2.39892 2.40381 2.41017 2.41409 2.42301 2.43139 2.43627 2.44567 2.45385 2.45988 2.46525 2.48054 2.48829 2.49462 2.50234 2.51268 2.52633 2.53802 2.55217 2.56005 2.56649 2.58074 2.59397 2.59966 2.60643 2.61964 2.63169 2.64599 2.64967 2.67507 2.68107 2.68849 2.69410 2.70950 2.72176 2.72830 2.73354 2.74279 2.75075 2.76711 2.76860 2.77604 2.78024 2.79251 2.79869 2.80384 2.81069 2.81738 2.82132 2.82652 2.83230 2.83798 2.84255 2.84437 2.85228 2.86462 2.86586 2.87416 2.88039 2.89193 2.89881 2.90504 2.90904 2.92007 2.92636 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-21T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1274.7289941 S2=0.766342 S2-1=0. S2A=0.750251 RMSD=8.736e-09 Dipole=-0.1091897,1.0004309,0.5687999 Quadrupole=-8.7285529,15.79682,-7.0682671,-3.3509178,-9.7442218,3.3080474 PG=C01 [X(C19H15B1I1N4)] 0 -0.8284755549 -0.463651795 -1.5913496967 0 -2.8597627976 -0.7173010817 -0.2528954741 0 -1.1705590755 -1.8443931766 -1.5041933151 0 -2.4025175602 -1.9955206157 -0.7070986785 0 1.099467132 -0.9325344456 -2.7278428098 0 -0.3174205469 -2.7794963138 -2.0716380646 0 -4.573444846 -1.6793437253 0.9108393156 0 -3.0932168943 -3.135133955 -0.3185387631 0 0.8422005034 -2.3063855589 -2.6996327331 0 2.0123653941 -0.5587210652 -3.2040954687 0 -0.5244038747 -3.8525335178 -2.0254695076 0 -4.2083429138 -2.9684917804 0.5081182649 0 -5.4424268876 -1.5459969807 1.5661937943 0 -2.7799111036 -4.133551517 -0.6371813327 0 1.5501496672 -2.9977530485 -3.160185372 0 -4.7909319846 -3.8280770779 0.8448163469 0 -1.8760198751 0.3436758904 -0.7956457567 0 -3.9264593212 -0.5709379614 0.5513524156 0 0.2905911862 -0.0181728494 -2.1895362614 0 -1.637969781 1.8105360283 -0.4829954054 0 -0.5301310553 3.7568505243 -0.4299105081 0 -1.626755258 3.8860362323 0.3693051652 0 0.258523643 4.4653335693 -0.6618398218 0 -1.9787147135 4.7291506771 0.95468041 0 -2.2972751229 2.6818859378 0.3148922856 0 -3.1324513769 2.4131787938 0.8223478072 0 -0.5638835473 2.4873328157 -0.9492489977 0 0.119245783 1.9865916037 -1.53780066 0 2.955025719 1.6014971847 0.2980425741 0 0.9865635491 -0.584778467 1.098038797 0 -0.115795854 -1.1282118611 1.755818049 0 -0.8904203341 -0.3435689639 2.6069796189 0 -0.5526466398 0.9924256001 2.8132801975 0 0.5518502392 1.5494654967 2.1689387928 0 1.3102949129 0.7545499665 1.3095733518 0 1.5671764427 -1.1976898408 0.4062830612 0 -0.388993951 -2.1687849081 1.5706092883 0 -1.7698110569 -0.7703244398 3.0921888732 0 -1.1542156579 1.6148614577 3.479721172 0 0.8106664129 2.5974631681 2.329256046