Gaussian 16 GINC-MOLSCI-D140-83 FOO H-TS-cyclooctyne ES64L-G16RevC.02 6-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 48 48 272 (5D, 7F) def2SVP 87 87 87 87 87 C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,notrust,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.135,-.0454,-.1542;.1307,-1.5123,-.0723;.5356,.998,-.2877;1.5775,-1.859,-.4308;-.1012,-1.8595,.9507;-.5596,-2.0583,-.7376;1.6483,1.9358,-.3682;2.6742,-1.2369,.4584;1.6696,-2.9566,-.3856;1.7579,-1.5835,-1.4837;2.8727,1.407,.4;1.9145,2.0916,-1.4284;1.374,2.9311,.025;3.4009,.0338,-.0381;2.2719,-1.0564,1.4711;3.4516,-2.0059,.59;3.6824,2.1473,.2883;2.6307,1.375,1.476;3.4791,.0051,-1.1399;4.4384,-.0278,.3277;-2.013,.1066,.0203;-2.7959,-.6936,1.0589;-2.946,-.301,-1.1139;-2.7723,1.3814,.3053;-3.6825,.1563,.1474;-2.6989,-.3796,2.1046;-2.8382,-1.781,.9269;-2.9976,-1.3669,-1.3658;-2.9801,.36,-1.9873;-2.6715,1.8081,1.31;-2.7934,2.1336,-.492; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-231380.inp" -scrdir="/home/foo/scratch/" cpu=64-127 mem=512GB chk=H-TS-cyclooctyne.chk #p opt=(calcall,ts,noeigen,gdiis,notrust,tight) freq uwb97xd guess=(mi 1/5=1,7=10,9=1,10=4,11=1,18=20,19=11,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,9=1,10=4,11=1,18=20,19=11,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,9=1,10=4,11=1,18=20,19=11,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 H-TS-cyclooctyne 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 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 1 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 (Enter /opt/g16/c02-avx2/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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 24 24 24 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 25 26 27 25 28 29 25 30 31 1.493 1.2475 1.8922 1.5303 1.105 1.1033 1.4575 1.5429 1.1024 1.1032 1.5392 1.1041 1.1047 1.5458 1.1045 1.1014 1.5351 1.1028 1.1033 1.105 1.1019 1.527 1.5242 1.5109 1.6751 1.5295 1.0961 1.0962 1.5305 1.0965 1.0959 1.5343 1.0962 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 21 25 25 26 21 21 25 25 28 21 21 25 25 30 22 22 23 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 24 24 24 24 24 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 23 24 24 26 27 26 27 27 28 29 28 29 29 30 31 30 31 31 23 24 24 137.0573 104.5077 118.4321 112.2072 108.7934 109.9878 110.1266 109.7638 105.7555 162.6538 116.4678 107.1531 108.7619 108.5697 109.4537 105.9099 111.0188 109.1432 111.7446 109.628 109.2326 105.9352 118.7196 109.5945 106.802 109.3525 106.292 105.1713 116.0148 107.6281 108.7954 108.6014 109.1391 106.2212 118.8127 109.3997 106.8602 109.4057 106.2154 105.245 121.9689 121.1568 125.7339 92.9861 93.2214 93.3461 116.9599 117.2391 117.4333 117.1999 113.7283 117.3707 116.7941 117.2016 117.4878 113.6951 117.0674 116.8274 117.3696 117.4872 113.6581 92.6442 92.2035 92.1759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 1 1 21 21 25 25 26 26 -1 -2 180.1839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2931 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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 23 23 24 24 1 1 22 22 24 24 1 1 22 22 23 23 26 26 27 27 28 28 29 29 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 4 5 6 4 5 6 7 7 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 26 27 26 27 28 29 28 29 28 29 30 31 30 31 30 31 23 24 23 24 22 24 22 24 22 23 22 23 -10.3754 111.7328 -132.8641 170.285 -67.6069 47.7963 -11.0722 168.2009 43.7164 -72.9691 165.7649 -135.7721 107.5424 -13.7235 60.6277 -177.6382 -63.5694 -60.7184 61.0157 175.0844 -176.7567 -55.0226 59.0461 -23.3415 97.6092 -145.5614 -98.7388 27.855 141.2877 140.2761 -93.13 20.3026 25.1033 151.6972 -94.8702 57.198 179.0358 -66.2706 -63.4666 58.3713 173.0649 -179.1334 -57.2956 57.398 93.6552 -32.909 -146.3635 -33.0537 -159.6179 86.9276 -146.11 87.3258 -26.1287 -79.5672 46.9941 160.1218 159.1129 -74.3257 38.8019 43.722 170.2834 -76.5889 73.3363 -66.9835 -156.628 63.0523 -63.1035 156.5768 67.5282 -72.6825 -63.0952 156.6941 -156.5016 63.2877 -70.5053 69.2616 63.4249 -156.8082 156.6097 -63.6234 155.683 63.4013 -63.3733 -155.655 63.4515 155.7596 -155.5841 -63.276 -63.1401 -155.872 155.7184 62.9865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 285 A 272 A 451 285 775.1454818283 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.13454 0.00096 0.00107 0.00169 0.00185 0.00334 0.00436 0.01075 0.01113 0.01556 0.02224 0.02576 0.02721 0.03038 0.03069 0.03086 0.03178 0.03381 0.03431 0.03558 0.03687 0.03726 0.03812 0.03819 0.03926 0.04143 0.04170 0.04224 0.04398 0.04585 0.05444 0.05682 0.05686 0.06168 0.06636 0.07298 0.07460 0.07675 0.07831 0.08012 0.08186 0.08507 0.09061 0.09245 0.09966 0.11105 0.11227 0.11491 0.11903 0.14151 0.14321 0.14580 0.15498 0.16195 0.16420 0.18181 0.18502 0.20720 0.25916 0.26409 0.26925 0.27211 0.28018 0.28829 0.29313 0.30080 0.32017 0.32617 0.33086 0.33107 0.33180 0.33281 0.33444 0.33471 0.33542 0.33679 0.33809 0.33883 0.34188 0.35194 0.35377 0.35403 0.35512 0.35531 0.35670 0.36363 0.78817 R3 R25 R2 A2 A1 1 -0.86047 0.24392 0.17079 0.16027 -0.15654 A4 A17 A46 A44 A45 1 0.00000053 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.82264 2.36216 3.56528 2.89141 2.08815 2.08502 2.75484 2.91553 2.08314 2.08488 2.90828 2.08662 2.08779 2.92004 2.08722 2.08125 2.90022 2.08395 2.08502 2.08811 2.08233 2.88808 2.88312 2.85786 3.17842 2.89174 2.07166 2.07189 2.89335 2.07228 2.07125 2.90075 2.07177 2.07197 2.38559 1.83053 2.06704 1.96157 1.89858 1.91736 1.92194 1.91538 1.84536 2.83142 2.03242 1.87010 1.89846 1.89482 1.91082 1.84824 1.94148 1.90480 1.94816 1.91345 1.90518 1.84837 2.07149 1.91300 1.86474 1.90840 1.85498 1.83565 2.02600 1.87766 1.89882 1.89466 1.90517 1.85393 2.07372 1.90917 1.86507 1.90956 1.85382 1.83697 2.13017 2.11859 2.19693 1.61924 1.62357 1.62551 2.04082 2.04571 2.04949 2.04539 1.98380 2.04790 2.03802 2.04543 2.05043 1.98323 2.04264 2.03878 2.04837 2.05028 1.98252 1.61421 1.60672 1.60626 3.14340 3.19871 -0.17549 1.95748 -2.31342 2.97458 -1.17563 0.83665 -0.19096 2.94131 0.77040 -1.26592 2.89930 -2.36458 1.88229 -0.23567 1.06663 -3.09227 -1.10161 -1.05305 1.07123 3.06189 -3.07751 -0.95322 1.03744 -0.42585 1.68761 -2.55853 -1.72963 0.47934 2.45965 2.44234 -1.63187 0.34844 0.43226 2.64124 -1.66164 1.01138 3.13698 -1.14483 -1.09699 1.02861 3.02998 -3.11442 -0.98882 1.01256 1.62242 -0.58648 -2.56664 -0.58875 -2.79765 1.50537 -2.56187 1.51242 -0.46774 -1.38277 0.82594 2.80054 2.78385 -1.29062 0.68398 0.77013 2.97885 -1.32974 1.27719 -1.16837 -2.73348 1.10414 -1.10526 2.73236 1.17609 -1.26758 -1.10483 2.73469 -2.73120 1.10833 -1.22706 1.20909 1.11077 -2.73626 2.73306 -1.11398 2.71714 1.10926 -1.10857 -2.71644 1.10992 2.71824 -2.71538 -1.10706 -1.10475 -2.72029 2.71780 1.10226 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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1.01138 3.13698 -1.14483 -1.09699 1.02861 3.02998 -3.11442 -0.98882 1.01256 1.62242 -0.58648 -2.56664 -0.58875 -2.79765 1.50537 -2.56187 1.51242 -0.46774 -1.38277 0.82595 2.80054 2.78385 -1.29062 0.68398 0.77013 2.97885 -1.32974 1.27719 -1.16837 -2.73348 1.10414 -1.10526 2.73236 1.17609 -1.26758 -1.10483 2.73469 -2.73120 1.10833 -1.22706 1.20909 1.11077 -2.73626 2.73306 -1.11398 2.71714 1.10926 -1.10857 -2.71644 1.10992 2.71824 -2.71538 -1.10706 -1.10475 -2.72029 2.71780 1.10226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.074075e-15 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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 24 24 24 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 25 26 27 25 28 29 25 30 31 1.4937 1.25 1.8867 1.5301 1.105 1.1033 1.4578 1.5428 1.1023 1.1033 1.539 1.1042 1.1048 1.5452 1.1045 1.1014 1.5347 1.1028 1.1033 1.105 1.1019 1.5283 1.5257 1.5123 1.6819 1.5302 1.0963 1.0964 1.5311 1.0966 1.0961 1.535 1.0963 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 21 25 25 26 21 21 25 25 28 21 21 25 25 30 22 22 23 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 24 24 24 24 24 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 23 24 24 26 27 26 27 27 28 29 28 29 29 30 31 30 31 31 23 24 24 136.6841 104.8819 118.4325 112.3898 108.7808 109.8565 110.1191 109.7431 105.7315 162.2285 116.4492 107.149 108.7738 108.5653 109.4817 105.8962 111.2385 109.1367 111.6212 109.6324 109.1585 105.9037 118.6875 109.6069 106.8414 109.3432 106.2827 105.1749 116.0815 107.582 108.7942 108.5558 109.1581 106.2224 118.8156 109.3875 106.8604 109.4096 106.2161 105.2505 122.05 121.3862 125.8748 92.7759 93.0234 93.1349 116.9306 117.2105 117.427 117.192 113.6631 117.3358 116.7698 117.1946 117.4811 113.6308 117.0345 116.8133 117.3628 117.4723 113.5902 92.4876 92.0583 92.0319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 1 21 25 26 -1 180.1038 -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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 23 23 24 24 1 1 22 22 24 24 1 1 22 22 23 23 26 26 27 27 28 28 29 29 30 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 4 5 6 4 5 6 7 7 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 26 27 26 27 28 29 28 29 28 29 30 31 30 31 30 31 23 24 23 24 22 24 22 24 22 23 22 -10.055 112.1553 -132.5493 170.4309 -67.3587 47.9367 -10.9414 168.5245 44.1404 -72.5319 166.1179 -135.4805 107.8472 -13.503 61.1133 -177.1738 -63.1174 -60.3356 61.3772 175.4336 -176.3284 -54.6156 59.4408 -24.3992 96.6927 -146.5932 -99.1007 27.4644 140.9276 139.9358 -93.4991 19.9641 24.7667 151.3318 -95.205 57.9481 179.7359 -65.5937 -62.853 58.9349 173.6052 -178.4429 -56.6551 58.0153 92.9577 -33.6029 -147.0579 -33.7328 -160.2934 86.2516 -146.7841 86.6553 -26.7997 -79.2269 47.3232 160.4593 159.5031 -73.9468 39.1893 44.1254 170.6754 -76.1884 73.1774 -66.9429 -156.6169 63.2628 -63.327 156.5528 67.3849 -72.6267 -63.3021 156.6863 -156.486 63.5024 -70.3052 69.2757 63.6427 -156.7764 156.5926 -63.8265 155.6804 63.5558 -63.5161 -155.6407 63.5939 155.7438 -155.58 -63.4301 -63.2975 -155.8614 155.7185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0237965099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 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2.327496 3.612697 4.163958 3.613721 0.000000 3.453069 4.695743 3.523906 5.922293 5.032846 4.759076 4.457595 6.500056 6.771749 5.957203 5.787031 4.816282 4.285009 6.568859 6.305900 7.576417 6.527122 5.817058 6.680308 7.601824 2.232759 3.223250 2.516491 1.096437 2.260812 3.614237 4.163129 3.612911 2.326925 1.834730 0.000000 C13H18 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1401,-.0455,-.1576;.1357,-1.5114,-.0791;.5311,1.0002,-.2936;1.5838,-1.852,-.4371;-.096,-1.8627,.9426;-.5518,-2.0583,-.7466;1.6506,1.9302,-.3777;2.6767,-1.2363,.4611;1.6777,-2.9497,-.4018;1.7665,-1.5667,-1.4871;2.8695,1.4073,.4029;1.923,2.0738,-1.4381;1.3781,2.9308,.0031;3.4074,.0353,-.0256;2.2693,-1.0597,1.4724;3.4526,-2.0067,.5933;3.6775,2.1502,.2956;2.6181,1.3784,1.4768;3.5021,.0054,-1.1261;4.4395,-.0234,.3558;-2.0123,.1055,.0198;-2.7946,-.6889,1.0652;-2.9533,-.309,-1.1073;-2.776,1.3803,.3005;-3.6882,.1546,.1533;-2.6938,-.3697,2.1091;-2.8362,-1.7773,.9399;-3.0047,-1.3763,-1.3535;-2.9913,.3466,-1.9849;-2.6717,1.8134,1.3023;-2.8009,2.1285,-.5006; 1.5820395 0.4643114 0.3954345 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 284 285 285 285 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 31 MxSgA2= 31. 1 0.3874 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2838593294. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.59D+02 9.21D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 5.08D+01 9.40D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 2.18D+00 2.37D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 4.23D-02 2.46D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 4.39D-04 2.10D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 3.81D-06 1.54D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 3.40D-08 2.26D-05. 45 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 2.42D-10 1.20D-06. 6 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 1.59D-12 1.09D-07. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.15D-14 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 705 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.803 15.289 136.728 -4.064 -1.664 108.987 217.348 24.934 156.462 -8.172 -3.921 131.910 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 C C C C H H C C H H C H H C H H H H H H C C C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 0.17862 -0.05288 -0.13128 0.00964 0.00165 0.00177 0.02171 -0.00008 0.00057 -0.00006 -0.03390 -0.00200 -0.01079 -0.00008 -0.00007 -0.00039 -0.00096 0.00036 -0.00004 0.00005 -0.09267 0.00430 0.00594 0.00839 0.21080 -0.00032 -0.00018 -0.00029 -0.00041 -0.00043 -0.00039 100.39930 -29.72628 -73.79354 5.41612 3.69543 3.95208 12.20234 -0.04254 1.28398 -0.13724 -19.05285 -4.46873 -24.10664 -0.04245 -0.15201 -0.87260 -2.15251 0.80926 -0.07992 0.10203 -52.09111 2.41769 3.34076 4.71437 118.49178 -0.71823 -0.40192 -0.64792 -0.90701 -0.96545 -0.87811 35.82497 -10.60708 -26.33137 1.93261 1.31862 1.41020 4.35410 -0.01518 0.45816 -0.04897 -6.79853 -1.59455 -8.60185 -0.01515 -0.05424 -0.31137 -0.76807 0.28876 -0.02852 0.03641 -18.58740 0.86269 1.19207 1.68220 42.28082 -0.25628 -0.14341 -0.23120 -0.32365 -0.34450 -0.31333 33.48960 -9.91562 -24.61487 1.80662 1.23266 1.31827 4.07026 -0.01419 0.42829 -0.04578 -6.35535 -1.49061 -8.04111 -0.01416 -0.05071 -0.29107 -0.71800 0.26994 -0.02666 0.03403 -17.37572 0.80645 1.11436 1.57254 39.52460 -0.23958 -0.13407 -0.21612 -0.30255 -0.32204 -0.29291 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 0.164855 0.022739 -0.183935 0.006834 0.003178 0.000994 -0.011597 0.000794 0.000578 0.001923 -0.020451 -0.002362 0.001660 -0.003165 0.001306 0.000211 -0.003126 -0.000306 -0.002212 -0.001263 -0.192547 0.045443 0.049387 0.053378 0.471334 -0.000554 -0.001541 -0.002263 -0.003008 -0.002316 -0.004767 -0.150136 -0.045768 -0.019818 -0.005933 -0.000579 -0.000901 0.004250 -0.002095 -0.000925 -0.003160 0.016237 0.001362 -0.006521 0.000903 -0.001115 -0.000716 0.000686 0.003845 0.000915 0.000273 0.095555 -0.022617 -0.028804 -0.023127 -0.238187 -0.004101 0.005262 0.003372 -0.002913 0.000798 0.004750 -0.014719 0.023029 0.203753 -0.000901 -0.002599 -0.000093 0.007347 0.001302 0.000347 0.001237 0.004214 0.001000 0.004860 0.002261 -0.000192 0.000506 0.002440 -0.003539 0.001297 0.000990 0.096992 -0.022826 -0.020584 -0.030251 -0.233147 0.004655 -0.003721 -0.001109 0.005922 0.001518 0.000017 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 -0.080073 0.004678 0.431418 -0.003265 -0.001736 -0.002814 -0.001574 0.002251 0.000082 0.000953 0.007950 -0.004031 -0.006044 0.002146 0.001243 0.000948 -0.002517 -0.000165 0.001877 0.000997 -0.005691 -0.010286 -0.004944 0.006604 -0.024877 -0.001135 -0.006526 -0.005277 0.000514 0.004577 0.005806 -0.009552 -0.000716 0.011756 -0.002098 0.001391 -0.002635 0.001285 -0.000779 0.000009 -0.000189 -0.022728 0.004415 -0.001321 -0.000809 -0.000811 -0.000204 -0.001023 -0.003746 0.001338 -0.000415 0.021013 0.006331 -0.016632 -0.004290 -0.056080 0.006960 0.001193 -0.003238 -0.005912 0.006236 -0.002982 0.016414 0.007517 -0.024146 0.000965 0.001416 -0.000991 -0.000837 0.001044 -0.000038 -0.001727 0.004571 0.003910 -0.002122 0.000544 0.001930 0.000380 0.000403 0.000145 -0.000804 0.000067 0.000195 -0.003234 0.003217 0.001275 0.001948 -0.000030 -0.001311 0.004867 -0.003695 0.004796 -0.004923 0.2289 0.9694 -0.0881 0.0844 0.0704 0.9939 0.9698 -0.235 -0.0657 -0.1705 -0.0144 0.1849 -22.884 -1.928 24.813 -8.166 -0.688 8.854 -7.633 -0.643 8.277 1 C 13 -0.0677 0.9919 -0.1073 0.9678 0.0915 0.2346 -0.2425 0.088 0.9661 -0.0469 0.023 0.0239 -6.294 3.087 3.206 -2.246 1.102 1.144 -2.099 1.03 1.069 2 C 13 0.7697 -0.6376 -0.0328 0.078 0.0429 0.996 0.6337 0.7692 -0.0827 -0.5418 0.2036 0.3382 -72.709 27.326 45.383 -25.944 9.75 16.194 -24.253 9.115 15.138 3 C 13 0.221 0.9719 -0.081 0.2544 0.0227 0.9668 0.9415 -0.2343 -0.2423 -0.0068 -0.0014 0.0082 -0.907 -0.192 1.098 -0.323 -0.069 0.392 -0.302 -0.064 0.366 4 C 13 -0.2818 -0.4941 0.8225 0.1975 0.809 0.5537 0.9389 -0.3185 0.1304 -0.0039 -0.0 0.004 -2.095 -0.018 2.113 -0.748 -0.006 0.754 -0.699 -0.006 0.705 5 H 1 0.5857 0.6288 0.5115 0.0822 -0.6738 0.7343 0.8064 -0.388 -0.4463 -0.0043 5.0E-4 0.0038 -2.309 0.279 2.031 -0.824 0.099 0.725 -0.77 0.093 0.677 6 H 1 0.9936 0.094 -0.0625 -0.0732 0.9578 0.2781 0.086 -0.2718 0.9585 -0.0118 0.0041 0.0077 -1.587 0.554 1.033 -0.566 0.198 0.369 -0.529 0.185 0.345 7 C 13 -0.4712 0.8453 -0.2518 0.2033 0.3819 0.9016 0.8583 0.3736 -0.3518 -0.0037 0.0016 0.0021 -0.491 0.21 0.281 -0.175 0.075 0.1 -0.164 0.07 0.094 8 C 13 -0.0546 0.9981 0.0297 -0.0285 -0.0313 0.9991 0.9981 0.0537 0.0302 -9.0E-4 3.0E-4 6.0E-4 -0.497 0.186 0.311 -0.177 0.066 0.111 -0.166 0.062 0.104 9 H 1 -0.1441 0.9392 0.3117 0.6198 -0.1599 0.7683 0.7714 0.3039 -0.5591 -0.0039 0.0014 0.0024 -2.07 0.77 1.3 -0.739 0.275 0.464 -0.69 0.257 0.433 10 H 1 0.8464 -0.1742 0.5032 -0.3461 0.5382 0.7685 0.4047 0.8246 -0.3953 -0.0356 0.0177 0.0179 -4.777 2.369 2.408 -1.705 0.845 0.859 -1.593 0.79 0.803 11 C 13 0.6961 0.4908 -0.524 0.7165 -0.5217 0.4632 0.046 0.6978 0.7148 -0.0085 0.0034 0.0051 -4.55 1.828 2.722 -1.624 0.652 0.971 -1.518 0.61 0.908 12 H 1 0.4641 0.8705 0.164 0.8038 -0.4916 0.3349 -0.3722 0.0236 0.9279 -0.0101 0.0048 0.0053 -5.412 2.564 2.847 -1.931 0.915 1.016 -1.805 0.855 0.95 13 H 1 0.9071 -0.3947 0.1461 0.4204 0.8664 -0.2696 -0.0202 0.306 0.9518 -0.0042 0.0018 0.0025 -0.567 0.238 0.329 -0.202 0.085 0.117 -0.189 0.079 0.11 14 C 13 -0.3163 0.7505 -0.5803 -0.2299 0.5328 0.8144 0.9204 0.3909 0.004 -0.0031 0.0013 0.0018 -1.67 0.694 0.977 -0.596 0.247 0.349 -0.557 0.231 0.326 15 H 1 -0.5142 0.8291 -0.2197 -0.2282 0.1148 0.9668 0.8268 0.5473 0.1302 -0.0014 6.0E-4 8.0E-4 -0.749 0.32 0.43 -0.267 0.114 0.153 -0.25 0.107 0.143 16 H 1 0.8963 0.4302 0.1078 -0.2982 0.7645 -0.5715 -0.3283 0.4801 0.8135 -0.0045 0.0014 0.0031 -2.378 0.729 1.649 -0.848 0.26 0.588 -0.793 0.243 0.55 17 H 1 0.5494 -0.0031 0.8356 0.8292 0.1259 -0.5447 -0.1035 0.992 0.0718 -0.006 0.0021 0.0039 -3.203 1.137 2.066 -1.143 0.406 0.737 -1.068 0.379 0.689 18 H 1 0.859 -0.4124 -0.3033 0.499 0.5421 0.6761 0.1144 0.7321 -0.6715 -0.0036 0.0016 0.0019 -1.913 0.875 1.038 -0.683 0.312 0.37 -0.638 0.292 0.346 19 H 1 0.8911 -0.431 0.1421 0.3638 0.8657 0.3439 -0.2713 -0.2548 0.9282 -0.0018 7.0E-4 0.0011 -0.966 0.383 0.583 -0.345 0.137 0.208 -0.322 0.128 0.194 20 H 1 0.9972 0.0196 -0.072 -0.0141 0.997 0.0762 0.0733 -0.075 0.9945 -0.1942 0.0957 0.0985 -26.056 12.835 13.221 -9.298 4.58 4.718 -8.692 4.281 4.41 21 C 13 0.0513 0.7576 0.6507 -0.1689 -0.6356 0.7533 0.9843 -0.1486 0.0953 -0.0261 -0.0215 0.0476 -3.501 -2.887 6.389 -1.249 -1.03 2.28 -1.168 -0.963 2.131 22 C 13 -0.0148 0.937 -0.3491 0.2308 0.3429 0.9106 0.9729 -0.0671 -0.2213 -0.0299 -0.0236 0.0535 -4.016 -3.165 7.181 -1.433 -1.129 2.562 -1.339 -1.056 2.395 23 C 13 0.0667 -0.2183 0.9736 -0.0713 0.9722 0.2228 0.9952 0.0842 -0.0493 -0.0308 -0.0233 0.0541 -4.137 -3.129 7.266 -1.476 -1.117 2.593 -1.38 -1.044 2.424 24 C 13 0.0359 0.9993 0.011 0.0784 -0.0138 0.9968 0.9963 -0.0349 -0.0788 -0.2391 -0.2376 0.4766 -32.079 -31.881 63.961 -11.447 -11.376 22.823 -10.701 -10.634 21.335 25 C 13 0.7381 0.4668 -0.4871 -0.3582 0.883 0.3034 0.5717 -0.0495 0.819 -0.0059 -0.0037 0.0095 -3.129 -1.948 5.077 -1.116 -0.695 1.812 -1.044 -0.65 1.694 26 H 1 0.8494 0.4873 -0.2025 0.1075 0.2159 0.9705 -0.5167 0.8461 -0.131 -0.0056 -0.0039 0.0094 -2.972 -2.07 5.042 -1.06 -0.739 1.799 -0.991 -0.691 1.682 27 H 1 0.885 0.4313 0.1754 0.0736 -0.5016 0.862 -0.4598 0.7499 0.4757 -0.0055 -0.0042 0.0097 -2.922 -2.25 5.173 -1.043 -0.803 1.846 -0.975 -0.751 1.725 28 H 1 0.7771 0.3961 0.489 -0.4764 0.878 0.0459 -0.4112 -0.2687 0.8711 -0.0065 -0.0034 0.0099 -3.451 -1.806 5.257 -1.231 -0.644 1.876 -1.151 -0.602 1.753 29 H 1 0.8409 -0.1775 -0.5113 -0.1708 0.8095 -0.5618 0.5136 0.5597 0.6504 -0.0071 -0.0035 0.0106 -3.774 -1.866 5.64 -1.347 -0.666 2.012 -1.259 -0.622 1.881 30 H 1 7.89246811e-01 -9.31755951e-02 -4.15515434e-03 2.12803212e+02 1.52885600e+01 1.36728085e+02 -4.06420686e+00 -1.66384025e+00 1.08987163e+02 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 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 6 6 1 1 1 1 1 1 0.003795289 -0.000309543 -0.000346117 0.000008437 0.000000588 -0.000005259 0.000006567 0.000001315 -0.000010274 -0.000004525 -0.000000510 0.000004570 0.000000401 -0.000000092 0.000000730 -0.000000595 -0.000001891 0.000001010 0.000001290 0.000001724 0.000003177 0.000000369 0.000003498 -0.000003412 -0.000000041 -0.000001016 -0.000000723 0.000000145 -0.000001615 -0.000000133 0.000004228 -0.000001547 0.000001425 0.000000682 0.000000311 0.000000885 0.000000153 -0.000002000 0.000001099 0.000000425 -0.000002384 0.000002273 -0.000000555 -0.000001104 0.000000369 -0.000000833 -0.000001323 -0.000000925 -0.000000053 -0.000000587 0.000000329 -0.000000667 0.000000018 -0.000000478 0.000000484 -0.000000690 -0.000000540 -0.000000767 -0.000000825 0.000000488 -0.003819983 0.000315888 0.000354078 0.000006883 0.000001382 -0.000001586 0.000000072 0.000002136 0.000001871 0.000005568 -0.000004093 -0.000002141 -0.000000136 -0.000002119 -0.000001952 -0.000000909 -0.000000014 -0.000000165 -0.000001118 0.000001026 0.000000771 -0.000000446 0.000001021 -0.000000428 -0.000000115 0.000000386 -0.000000218 -0.000000229 0.000001034 -0.000000263 -0.000000019 0.000001025 0.000001538 0.003819983 0.000562615 (Enter /opt/g16/c02-avx2/g16/l716.exe) 0.4346 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2838593294. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.52D+02 8.97D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.77D+01 9.19D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 2.08D+00 2.37D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 4.03D-02 2.39D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 4.15D-04 2.03D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 3.61D-06 1.50D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 3.18D-08 2.13D-05. 45 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 2.26D-10 1.25D-06. 7 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 1.49D-12 9.70D-08. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.10D-14 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 706 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4354 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2838593294. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.52D+02 8.96D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.76D+01 9.19D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 2.08D+00 2.37D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 4.03D-02 2.39D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 4.15D-04 2.03D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 3.60D-06 1.50D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 3.18D-08 2.13D-05. 45 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 2.26D-10 1.25D-06. 7 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 1.49D-12 9.68D-08. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.10D-14 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.10D-15 Solved reduced A of dimension 706 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -505.326825074459 -505.382922205282 -0.056097130823 -505.443241433985 -0.060319228703 -505.453120250332 -0.009878816347 -505.454426497270 -0.001306246939 -505.455430853197 -0.001004355927 -505.455907255957 -0.000476402760 -505.456270262547 -0.000363006590 -505.456371537886 -0.000101275339 -505.456404378685 -0.000032840799 -505.456421161389 -0.000016782704 -505.456426477242 -0.000005315853 -505.456427477936 -0.000001000694 -505.456427679839 -0.000000201903 -505.456427696511 -0.000000016672 -505.456427697755 -0.000000001244 -505.456427697980 -0.000000000225 -505.456427698008 -0.000000000028 -505.456427698014 -0.000000000006 -505.456427698 19 0.4354 4.993653850691e+02 -2.716840907352e+03 9.371775049927e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719292030 LenY= 68719210364 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 0.4354 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2838593294. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.52D+02 8.96D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.76D+01 9.19D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 2.08D+00 2.37D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 4.03D-02 2.39D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 4.15D-04 2.03D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 3.60D-06 1.50D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 3.18D-08 2.13D-05. 45 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 2.26D-10 1.25D-06. 7 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 1.49D-12 9.68D-08. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.10D-14 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 706 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.43 Bohr**3. 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/opt/g16/c02-avx2/g16/l716.exe) Rotating derivatives to standard orientation. 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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)|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)|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) 0 1-A -505.4564277 0.43544 0. 0.036293 6.858E-9 3.809E-7 0.273913 0.2864555 -505.1699722 -505.169028 -505.2223242 C01 [X(C13H18)] 0.8059201 -0.0928013 -0.0078899 -0.1592806 -0.3177072 -0.0003226 -0.0080522 -0.0491485 -0.0348815 -0.0056374 0.0023717 -0.1521906 0.166136 0.0776992 -0.0098614 -0.0634629 0.2594011 0.0029871 -0.0067524 -0.0122561 0.1553274 0.0846826 0.3300297 -0.047407 -0.2235169 -0.2085034 0.01746 0.0951187 0.0047237 -0.1363682 0.1500955 -0.0459934 0.0095472 -0.0094952 0.0633706 0.0035903 -0.017942 0.0304641 0.1035948 0.0149765 0.015961 0.0388619 0.0588715 -0.0327611 0.0228916 0.0482954 0.069463 -0.0858161 -0.0658768 -0.065153 -0.0704301 0.0179567 -0.0283627 -0.0301044 -0.0654885 -0.0712653 0.0040054 0.0503173 0.0261357 -0.0046072 0.3607776 0.2703825 0.0038146 -0.1798538 -0.0197489 0.1511383 0.0654325 0.0083308 0.0202297 -0.0078448 0.059896 -0.0188986 0.0454071 -0.0162866 0.0706759 -0.0402451 0.0392953 -0.0067603 0.0360688 -0.1915801 -0.0261614 -0.0224922 0.0039624 0.0578221 -0.0117069 -0.0034236 0.0238891 -0.0429261 0.0507251 0.0749997 0.0205165 0.0025211 -0.1207316 0.1242414 -0.0262774 0.0174682 -0.2108957 0.0220122 0.0054458 0.2009709 0.0478897 0.1116617 -0.0621028 -0.0811985 0.0414229 -0.0406086 0.0350946 -0.0022848 0.0397162 0.056488 -0.0934977 -0.0742842 0.0170435 0.0116455 -0.0817818 -0.1549021 -0.0257586 -0.0119664 -0.0799273 0.0555174 0.0996289 0.0084074 -0.0319141 -0.0110214 0.0868947 0.0049371 -0.0729396 -0.0022599 0.0922787 0.0180126 -0.0348512 0.0768047 -0.0355762 0.0262807 -0.0472568 0.0468491 -0.0140456 -0.118064 -0.1086432 0.0835538 -0.0427796 0.1007631 -0.0937363 0.0252208 -0.0268722 0.0111367 0.0588879 -0.2019303 -0.1278012 -0.0097318 -0.0779953 -0.0970454 0.0068727 -0.0399671 0.0081635 0.0603915 0.0311199 0.0454815 0.0532732 0.0387975 0.0265904 0.0330403 -0.0071594 -0.0158367 -0.1335732 0.0773949 -0.001506 -0.0058363 -0.0037691 -0.0116293 -0.0072865 0.0635396 -0.0060968 -0.1537519 -0.1826018 -0.0035204 -0.053422 0.0281411 -0.0068007 0.003848 -0.087709 0.0047954 0.0427422 0.5646191 0.1960884 -0.0492818 0.0894856 -0.119861 -0.0018612 -0.0824435 -0.0139258 -0.0712622 0.3618957 0.0744363 -0.083722 0.1628078 0.1232368 -0.0069771 -0.2376915 -0.0297141 0.1345084 0.3742242 0.0538592 0.0675941 0.0746325 0.1175482 -0.0145019 0.2477584 0.0230299 0.0987011 0.198997 -0.0268755 -0.013739 -0.2771856 0.0978409 0.015203 -0.0501706 0.0015401 0.131404 -1.9977351 -0.1872454 0.1271472 0.1160275 -0.0321184 -0.0060877 0.1642852 0.0131808 -0.0504763 0.0871797 -0.0068612 -0.0324751 -0.0110204 0.0252315 -0.054097 0.0117466 0.0047452 -0.0917659 0.0912618 0.005883 -0.0042628 -0.0172522 -0.1042134 0.0218594 0.0029064 -0.0379712 0.025108 0.0901412 0.0091973 -0.00108 -0.0202544 -0.0985851 -0.0660788 -0.0185578 -0.0078235 0.0209854 0.0842557 -0.0120769 0.0053955 0.0110869 -0.0052113 0.0906642 -0.039061 0.0271177 -0.0575632 0.086841 -0.0269416 -0.0295418 0.0178241 0.005575 -0.0249145 0.0052706 -0.0781096 -0.0768234 0.0829532 -0.0239696 0.0038953 0.029418 -0.0356212 0.0343159 -0.0196764 0.0936745 -0.0328659 211.5995935|15.075776|136.6026213|-4.172427|-1.6471296|109.0920633 0.000000025 0.000000102 -0.000000021 -0.000000307 0.000000030 -0.000000129 0.000000230 -0.000000040 0.000000113 -0.000000360 -0.000000245 -0.000000098 -0.000000419 -0.000000008 -0.000000169 -0.000000391 0.000000234 -0.000000204 0.000000437 -0.000000266 0.000000224 -0.000000269 -0.000000553 -0.000000003 -0.000000594 -0.000000266 -0.000000190 -0.000000257 -0.000000192 -0.000000067 0.000000293 -0.000000588 0.000000233 0.000000510 -0.000000231 0.000000252 0.000000632 -0.000000240 0.000000302 0.000000023 -0.000000667 0.000000136 -0.000000273 -0.000000552 -0.000000005 -0.000000437 -0.000000727 -0.000000038 0.000000455 -0.000000751 0.000000329 0.000000244 -0.000000630 0.000000219 0.000000061 -0.000000591 0.000000138 -0.000000007 -0.000000917 0.000000173 0.000000020 0.000000474 -0.000000074 -0.000000176 0.000000551 -0.000000177 -0.000000006 0.000000773 -0.000000151 0.000000294 0.000000614 0.000000002 0.000000049 0.000000818 -0.000000141 -0.000000151 0.000000441 -0.000000145 -0.000000401 0.000000573 -0.000000271 -0.000000223 0.000000805 -0.000000246 0.000000168 0.000000858 -0.000000096 0.000000344 0.000000505 0.000000042 0.000000484 0.000000687 0.000000062 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1409,-.045,-.1575;.1338,-1.5112,-.0814;.531,1.0005,-.2922;1.5815,-1.8523,-.4405;-.0976,-1.8639,.9399;-.5544,-2.0566,-.7494;1.6511,1.9297,-.3754;2.6753,-1.2388,.4581;1.6746,-2.9502,-.407;1.7639,-1.5655,-1.4901;2.87,1.4048,.4039;1.9231,2.0748,-1.4356;1.3796,2.93,.0072;3.4067,.033,-.027;2.2685,-1.0634,1.4699;3.4506,-2.01,.5887;3.6785,2.1472,.2974;2.6191,1.3743,1.4779;3.5009,.0048,-1.1276;4.439,-.027,.3539;-2.013,.1072,.021;-2.7953,-.6883,1.0655;-2.9547,-.3049,-1.1063;-2.7755,1.3821,.304;-3.6888,.1573,.1553;-2.6939,-.3708,2.1099;-2.8378,-1.7765,.9385;-3.0071,-1.3718,-1.3541;-2.9927,.3521,-1.9829;-2.6705,1.8136,1.3064;-2.8002,2.1316,-.4959; Gaussian 16 GINC-MOLSCI-D140-83 FOO H-TS-cyclooctyne ES64L-G16RevC.02 87 C1[X(C13H18)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1409,-.045,-.1575;.1338,-1.5112,-.0814;.531,1.0005,-.2922;1.5815,-1.8523,-.4405;-.0976,-1.8639,.9399;-.5544,-2.0566,-.7494;1.6511,1.9297,-.3754;2.6753,-1.2388,.4581;1.6746,-2.9502,-.407;1.7639,-1.5655,-1.4901;2.87,1.4048,.4039;1.9231,2.0748,-1.4356;1.3796,2.93,.0072;3.4067,.033,-.027;2.2685,-1.0634,1.4699;3.4506,-2.01,.5887;3.6785,2.1472,.2974;2.6191,1.3743,1.4779;3.5009,.0048,-1.1276;4.439,-.027,.3539;-2.013,.1072,.021;-2.7953,-.6883,1.0655;-2.9547,-.3049,-1.1063;-2.7755,1.3821,.304;-3.6888,.1573,.1553;-2.6939,-.3708,2.1099;-2.8378,-1.7765,.9385;-3.0071,-1.3718,-1.3541;-2.9927,.3521,-1.9829;-2.6705,1.8136,1.3064;-2.8002,2.1316,-.4959; H-TS-cyclooctyne 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 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) Structure from the checkpoint file: "H-TS-cyclooctyne.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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 24 24 24 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 25 26 27 25 28 29 25 30 31 1.4937 1.25 1.8867 1.5301 1.105 1.1033 1.4578 1.5428 1.1023 1.1033 1.539 1.1042 1.1048 1.5452 1.1045 1.1014 1.5347 1.1028 1.1033 1.105 1.1019 1.5283 1.5257 1.5123 1.6819 1.5302 1.0963 1.0964 1.5311 1.0966 1.0961 1.535 1.0963 1.0964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 21 25 25 26 21 21 25 25 28 21 21 25 25 30 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 1 1 21 21 25 25 26 26 -1 -2 180.1038 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2726 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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 23 23 24 24 1 1 22 22 24 24 1 1 22 22 23 23 26 26 27 27 28 28 29 29 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 4 5 6 4 5 6 7 7 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 26 27 26 27 28 29 28 29 28 29 30 31 30 31 30 31 23 24 23 24 22 24 22 24 22 23 22 23 -10.055 112.1553 -132.5493 170.4309 -67.3587 47.9367 -10.9414 168.5245 44.1404 -72.5319 166.1179 -135.4805 107.8472 -13.503 61.1133 -177.1738 -63.1174 -60.3356 61.3772 175.4336 -176.3284 -54.6156 59.4408 -24.3992 96.6927 -146.5932 -99.1007 27.4644 140.9276 139.9358 -93.4991 19.9641 24.7667 151.3318 -95.205 57.9481 179.7359 -65.5937 -62.853 58.9349 173.6052 -178.4429 -56.6551 58.0153 92.9577 -33.6029 -147.0579 -33.7328 -160.2934 86.2516 -146.7841 86.6553 -26.7997 -79.2269 47.3232 160.4593 159.5031 -73.9468 39.1893 44.1254 170.6754 -76.1884 73.1774 -66.9429 -156.6169 63.2628 -63.327 156.5528 67.3849 -72.6267 -63.3021 156.6863 -156.486 63.5024 -70.3052 69.2757 63.6427 -156.7764 156.5926 -63.8265 155.6804 63.5558 -63.5161 -155.6407 63.5939 155.7438 -155.58 -63.4301 -63.2975 -155.8614 155.7185 63.1546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.13454 0.00096 0.00107 0.00169 0.00185 0.00334 0.00436 0.01075 0.01113 0.01556 0.02224 0.02576 0.02721 0.03038 0.03069 0.03086 0.03178 0.03381 0.03431 0.03558 0.03687 0.03726 0.03812 0.03819 0.03926 0.04143 0.04170 0.04224 0.04398 0.04585 0.05444 0.05682 0.05686 0.06168 0.06636 0.07298 0.07460 0.07675 0.07831 0.08012 0.08186 0.08507 0.09061 0.09245 0.09966 0.11105 0.11227 0.11491 0.11903 0.14151 0.14321 0.14580 0.15498 0.16195 0.16420 0.18181 0.18502 0.20720 0.25916 0.26409 0.26925 0.27211 0.28018 0.28829 0.29313 0.30080 0.32017 0.32617 0.33086 0.33107 0.33180 0.33281 0.33444 0.33471 0.33542 0.33679 0.33809 0.33883 0.34188 0.35194 0.35377 0.35403 0.35512 0.35531 0.35670 0.36363 0.78817 R3 R25 R2 A2 A1 1 -0.86047 0.24392 0.17079 0.16027 -0.15654 A4 A17 A46 A44 A45 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000079 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.82264 2.36216 3.56528 2.89141 2.08815 2.08502 2.75484 2.91553 2.08314 2.08488 2.90828 2.08662 2.08779 2.92004 2.08722 2.08125 2.90022 2.08395 2.08502 2.08811 2.08233 2.88808 2.88312 2.85786 3.17842 2.89174 2.07166 2.07189 2.89335 2.07228 2.07125 2.90075 2.07177 2.07197 2.38559 1.83053 2.06704 1.96157 1.89858 1.91736 1.92194 1.91538 1.84536 2.83142 2.03242 1.87010 1.89846 1.89482 1.91082 1.84824 1.94148 1.90480 1.94816 1.91345 1.90518 1.84837 2.07149 1.91300 1.86474 1.90840 1.85498 1.83565 2.02600 1.87766 1.89882 1.89466 1.90517 1.85393 2.07372 1.90917 1.86507 1.90956 1.85382 1.83697 2.13017 2.11859 2.19693 1.61924 1.62357 1.62551 2.04082 2.04571 2.04949 2.04539 1.98380 2.04790 2.03802 2.04543 2.05043 1.98323 2.04264 2.03878 2.04837 2.05028 1.98252 1.61421 1.60672 1.60626 3.14340 3.19871 -0.17549 1.95748 -2.31342 2.97458 -1.17563 0.83665 -0.19096 2.94131 0.77040 -1.26592 2.89930 -2.36458 1.88229 -0.23567 1.06663 -3.09227 -1.10161 -1.05305 1.07123 3.06189 -3.07751 -0.95322 1.03744 -0.42585 1.68761 -2.55853 -1.72963 0.47934 2.45965 2.44234 -1.63187 0.34844 0.43226 2.64124 -1.66164 1.01138 3.13698 -1.14483 -1.09699 1.02861 3.02998 -3.11442 -0.98882 1.01256 1.62242 -0.58648 -2.56664 -0.58875 -2.79765 1.50537 -2.56187 1.51242 -0.46774 -1.38277 0.82594 2.80054 2.78385 -1.29062 0.68398 0.77013 2.97885 -1.32974 1.27719 -1.16837 -2.73348 1.10414 -1.10526 2.73236 1.17609 -1.26758 -1.10483 2.73469 -2.73120 1.10833 -1.22706 1.20909 1.11077 -2.73626 2.73306 -1.11398 2.71714 1.10926 -1.10857 -2.71644 1.10992 2.71824 -2.71538 -1.10706 -1.10475 -2.72029 2.71780 1.10226 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.82264 2.36216 3.56528 2.89141 2.08815 2.08502 2.75484 2.91553 2.08314 2.08488 2.90828 2.08662 2.08779 2.92004 2.08722 2.08125 2.90022 2.08395 2.08502 2.08811 2.08233 2.88808 2.88312 2.85786 3.17842 2.89174 2.07166 2.07189 2.89335 2.07228 2.07125 2.90075 2.07177 2.07197 2.38559 1.83053 2.06704 1.96157 1.89858 1.91736 1.92194 1.91538 1.84536 2.83142 2.03242 1.87010 1.89846 1.89482 1.91082 1.84824 1.94148 1.90480 1.94816 1.91345 1.90518 1.84837 2.07149 1.91300 1.86474 1.90840 1.85498 1.83565 2.02600 1.87766 1.89882 1.89466 1.90517 1.85393 2.07372 1.90917 1.86507 1.90956 1.85382 1.83697 2.13017 2.11859 2.19693 1.61924 1.62357 1.62551 2.04082 2.04571 2.04949 2.04539 1.98380 2.04790 2.03802 2.04543 2.05043 1.98323 2.04264 2.03878 2.04837 2.05028 1.98252 1.61421 1.60672 1.60626 3.14340 3.19871 -0.17549 1.95748 -2.31342 2.97458 -1.17563 0.83665 -0.19096 2.94131 0.77040 -1.26592 2.89931 -2.36458 1.88229 -0.23567 1.06663 -3.09227 -1.10161 -1.05305 1.07123 3.06189 -3.07751 -0.95322 1.03744 -0.42585 1.68761 -2.55854 -1.72963 0.47934 2.45965 2.44234 -1.63187 0.34844 0.43226 2.64124 -1.66164 1.01138 3.13698 -1.14483 -1.09699 1.02861 3.02998 -3.11442 -0.98882 1.01256 1.62242 -0.58648 -2.56664 -0.58875 -2.79765 1.50537 -2.56187 1.51242 -0.46774 -1.38277 0.82595 2.80054 2.78385 -1.29062 0.68398 0.77013 2.97885 -1.32974 1.27719 -1.16837 -2.73348 1.10414 -1.10526 2.73236 1.17609 -1.26758 -1.10483 2.73469 -2.73120 1.10833 -1.22706 1.20909 1.11077 -2.73626 2.73306 -1.11398 2.71714 1.10926 -1.10857 -2.71644 1.10992 2.71824 -2.71538 -1.10706 -1.10475 -2.72029 2.71780 1.10226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.446241e-14 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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 21 22 22 22 23 23 23 24 24 24 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 25 26 27 25 28 29 25 30 31 1.4937 1.25 1.8867 1.5301 1.105 1.1033 1.4578 1.5428 1.1023 1.1033 1.539 1.1042 1.1048 1.5452 1.1045 1.1014 1.5347 1.1028 1.1033 1.105 1.1019 1.5283 1.5257 1.5123 1.6819 1.5302 1.0963 1.0964 1.5311 1.0966 1.0961 1.535 1.0963 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 21 25 25 26 21 21 25 25 28 21 21 25 25 30 22 22 23 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 23 23 23 23 23 24 24 24 24 24 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 23 24 24 26 27 26 27 27 28 29 28 29 29 30 31 30 31 31 23 24 24 136.6841 104.8819 118.4325 112.3898 108.7808 109.8565 110.1191 109.7431 105.7315 162.2285 116.4492 107.149 108.7738 108.5653 109.4817 105.8962 111.2385 109.1367 111.6212 109.6324 109.1585 105.9037 118.6875 109.6069 106.8414 109.3432 106.2827 105.1749 116.0815 107.582 108.7942 108.5558 109.1581 106.2224 118.8156 109.3875 106.8604 109.4096 106.2161 105.2505 122.05 121.3862 125.8748 92.7759 93.0234 93.1349 116.9306 117.2105 117.427 117.192 113.6631 117.3358 116.7698 117.1946 117.4811 113.6308 117.0345 116.8133 117.3628 117.4723 113.5902 92.4876 92.0583 92.0319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 1 21 25 26 -1 180.1038 -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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 23 23 24 24 1 1 22 22 24 24 1 1 22 22 23 23 26 26 27 27 28 28 29 29 30 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 4 5 6 4 5 6 7 7 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 26 27 26 27 26 27 28 29 28 29 28 29 30 31 30 31 30 31 23 24 23 24 22 24 22 24 22 23 22 -10.055 112.1553 -132.5493 170.4309 -67.3587 47.9367 -10.9414 168.5245 44.1404 -72.5319 166.1179 -135.4805 107.8472 -13.503 61.1133 -177.1738 -63.1174 -60.3356 61.3772 175.4336 -176.3284 -54.6156 59.4408 -24.3992 96.6927 -146.5932 -99.1007 27.4644 140.9276 139.9358 -93.4991 19.9641 24.7667 151.3318 -95.205 57.9481 179.7359 -65.5937 -62.853 58.9349 173.6052 -178.4429 -56.6551 58.0153 92.9577 -33.6029 -147.0579 -33.7328 -160.2934 86.2516 -146.7841 86.6553 -26.7997 -79.2269 47.3232 160.4593 159.5031 -73.9468 39.1893 44.1254 170.6754 -76.1884 73.1774 -66.9429 -156.6169 63.2628 -63.327 156.5528 67.3849 -72.6267 -63.3021 156.6863 -156.486 63.5024 -70.3052 69.2757 63.6427 -156.7764 156.5926 -63.8265 155.6804 63.5558 -63.5161 -155.6407 63.5939 155.7438 -155.58 -63.4301 -63.2975 -155.8614 155.7185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 272 A 272 451 285 48 48 774.8653763260 31 31 31 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 -0.0237867343 0.000000 1.493679 0.000000 1.250001 2.551571 0.000000 2.512617 1.530066 3.043640 0.000000 2.124823 1.105003 3.180889 2.173767 0.000000 2.137290 1.103343 3.276075 2.167722 1.760545 0.000000 2.675493 3.772051 1.457798 3.783192 4.379491 4.571085 0.000000 3.120134 2.612339 3.189859 1.542834 2.883085 3.543671 3.432607 0.000000 3.434950 2.133291 4.114453 1.102349 2.476908 2.425758 4.880039 2.162982 0.000000 2.777846 2.155195 3.088582 1.103271 3.075664 2.482822 3.670394 2.175525 1.760283 0.000000 3.388606 4.028030 2.473687 3.603035 4.447326 5.003767 1.538994 2.651262 4.588248 3.692340 0.000000 3.222954 4.230256 2.097572 4.065602 5.024006 4.865957 1.104193 3.889976 5.135221 3.644190 2.174777 0.000000 3.345020 4.613402 2.129010 4.807407 5.102326 5.401697 1.104811 4.388704 5.902093 4.753813 2.169130 1.763072 0.000000 3.550883 3.619293 3.045662 2.656474 4.100459 4.536358 2.607826 1.545220 3.470429 2.719342 1.534732 2.890386 3.535925 0.000000 3.080737 2.676503 3.222349 2.178058 2.553484 3.725606 3.570004 1.104510 2.726714 3.044391 2.755013 4.290690 4.344778 2.176754 0.000000 4.161417 3.420377 4.285230 2.139606 3.568580 4.222873 4.437214 1.101352 2.242626 2.713711 3.468709 4.808030 5.388028 2.134241 1.752076 0.000000 4.427204 5.107988 3.401360 4.575760 5.546250 6.056769 2.147078 3.535088 5.522173 4.543633 1.102778 2.467779 2.445814 2.156084 3.697399 4.173601 0.000000 3.508053 4.115084 2.762814 3.894624 4.261016 5.177150 2.163326 2.805631 4.811037 4.264174 1.103343 3.076355 2.473774 2.164300 2.462857 3.596646 1.764459 0.000000 3.769126 3.837939 3.241854 2.757671 4.551478 4.564796 2.773579 2.177674 3.547683 2.369427 2.168757 2.620952 3.787404 1.104979 3.067001 2.647168 2.579138 3.072769 0.000000 4.608378 4.574530 4.092125 3.482500 4.929330 5.501792 3.483187 2.142345 4.094510 3.594875 2.124659 3.734942 4.268967 1.101919 2.651480 2.228027 2.304073 2.557203 1.753783 0.000000 1.886665 2.690372 2.714354 4.119761 2.897927 2.720817 4.111502 4.897167 4.809254 4.398430 5.066933 4.635335 4.413349 5.420377 4.669079 5.886867 6.052305 5.018347 5.633135 6.461886 0.000000 2.992561 3.251515 3.969824 4.772794 2.945419 3.191867 5.357337 5.531709 5.221602 5.299772 6.075745 6.012839 5.625082 6.338691 5.093793 6.402039 7.109144 5.808621 6.703148 7.299215 1.528304 0.000000 2.980844 3.470576 3.810117 4.838909 3.844589 2.992936 5.171251 5.917505 5.377543 4.899202 6.255523 5.437361 5.521798 6.461202 5.873204 6.841726 7.209888 6.369095 6.463079 7.541633 1.525683 2.211170 0.000000 3.031614 4.121153 3.381453 5.477159 4.255845 4.227045 4.511878 6.050153 6.251267 5.702110 5.646487 5.058047 4.443980 6.336380 5.725574 7.095941 6.499209 5.520851 6.583319 7.350997 1.512316 2.206043 2.206166 0.000000 3.567362 4.177570 4.326387 5.671788 4.194911 3.942635 5.651365 6.522439 6.224068 5.950426 6.681007 6.140163 5.779085 7.098917 6.221535 7.473687 7.632581 6.558912 7.304824 8.132256 1.681950 1.530242 1.531094 1.535011 0.000000 3.429931 3.754693 4.248482 5.194031 3.215381 3.949022 5.508850 5.684155 5.663190 5.853132 6.084348 6.314103 5.648791 6.476562 5.051178 6.538764 7.087420 5.627759 6.999766 7.353806 2.248374 1.096275 3.227436 2.517956 2.255858 0.000000 3.387097 3.152924 4.535921 4.630057 2.741527 2.853335 5.967620 5.560027 4.852833 5.207556 6.556291 6.567752 6.387801 6.572668 5.183124 6.302434 7.633317 6.324197 6.900740 7.506869 2.251710 1.096397 2.522071 3.222267 2.253243 1.835412 0.000000 3.377496 3.391851 4.390156 4.703238 3.737613 2.617328 5.792866 5.965846 5.030602 4.776874 6.733549 6.016063 6.292959 6.698633 5.991826 6.773762 7.733542 6.871354 6.655829 7.756896 2.250960 2.523233 1.096605 3.222934 2.254207 3.619331 2.334267 0.000000 3.409114 4.106382 3.961667 5.306682 4.672756 3.642598 5.161184 6.372978 5.930623 5.152184 6.416843 5.237566 5.451778 6.699192 6.450192 7.328601 7.275016 6.671836 6.558836 7.799563 2.243977 3.227040 1.096060 2.517528 2.257078 4.166791 3.617934 1.835066 0.000000 3.463452 4.565476 3.669569 5.879545 4.503058 4.866428 4.638749 6.213961 6.671479 6.237162 5.628343 5.356119 4.397387 6.471467 5.718128 7.252720 6.437249 5.310477 6.876137 7.405310 2.235232 2.516500 3.223344 1.096334 2.259467 2.327496 3.612697 4.163958 3.613721 0.000000 3.453069 4.695743 3.523906 5.922293 5.032846 4.759076 4.457595 6.500056 6.771749 5.957203 5.787031 4.816282 4.285009 6.568859 6.305900 7.576417 6.527122 5.817058 6.680308 7.601824 2.232759 3.223250 2.516491 1.096437 2.260812 3.614237 4.163129 3.612911 2.326925 1.834730 0.000000 C13H18 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;25;5;6;9;10;12;13;15;16;17;18;19;20;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1401,-.0455,-.1576;.1357,-1.5114,-.0791;.5311,1.0002,-.2936;1.5838,-1.852,-.4371;-.096,-1.8627,.9426;-.5518,-2.0583,-.7466;1.6506,1.9302,-.3777;2.6767,-1.2363,.4611;1.6777,-2.9497,-.4018;1.7665,-1.5667,-1.4871;2.8695,1.4073,.4029;1.923,2.0738,-1.4381;1.3781,2.9308,.0031;3.4074,.0353,-.0256;2.2693,-1.0597,1.4724;3.4526,-2.0067,.5933;3.6775,2.1502,.2956;2.6181,1.3784,1.4768;3.5021,.0054,-1.1261;4.4395,-.0234,.3558;-2.0123,.1055,.0198;-2.7946,-.6889,1.0652;-2.9533,-.309,-1.1073;-2.776,1.3803,.3005;-3.6882,.1546,.1533;-2.6938,-.3697,2.1091;-2.8362,-1.7773,.9399;-3.0047,-1.3763,-1.3535;-2.9913,.3466,-1.9849;-2.6717,1.8134,1.3023;-2.8009,2.1285,-.5006; 1.5820395 0.4643114 0.3954345 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -505.456427698010 -505.456427698 1 0.4354 4.993653853690e+02 -2.716840904700e+03 9.371775020413e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719292030 LenY= 68719210364 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 0.4354 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9330 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2838593294. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.52D+02 8.96D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 4.76D+01 9.19D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 2.08D+00 2.37D-01. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 4.03D-02 2.39D-02. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 4.15D-04 2.03D-03. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 3.60D-06 1.50D-04. 93 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 3.18D-08 2.13D-05. 45 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 2.26D-10 1.25D-06. 7 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 1.49D-12 9.68D-08. 3 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 1.10D-14 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 706 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.43 Bohr**3. 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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)|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) 0 1-A -505.4564277 0.43544 0. 0.036293 1.831E-9 3.81E-7 0.273913 0.2864555 -505.1699722 -505.169028 -505.2223242 -5.5141465,3.7644132,1.7497334,1.4482131,0.4147686,-0.2590563 C01 [X(C13H18)] 0.8059197 -0.0928015 -0.0078895 -0.1592801 -0.3177071 -0.0003227 -0.0080521 -0.0491485 -0.0348816 -0.0056376 0.0023717 -0.1521906 0.166136 0.0776992 -0.0098614 -0.0634629 0.2594011 0.0029871 -0.0067524 -0.0122561 0.1553274 0.0846824 0.3300297 -0.0474069 -0.223517 -0.2085035 0.01746 0.0951188 0.0047238 -0.1363682 0.1500954 -0.0459934 0.0095471 -0.0094952 0.0633705 0.0035903 -0.0179421 0.0304641 0.1035947 0.0149765 0.015961 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