Gaussian 16 GINC-N7085 ZW519 C-TS-cyclobutane-ABO-fo_tight_redo ES64L-G16RevA.03 19-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 42 42 244 (5D, 7F) def2SVP 81 81 81 81 C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0074,.5339;-3.3809,.0426,.9379;-3.5276,.1004,-.5693;-2.091,-.3528,-.8362;-1.2587,-.7472,1.2851;-1.3642,1.0572,.811;-3.6998,.8976,1.546;-3.6303,-.9183,1.4049;-4.3234,-.5228,-1.0073;-3.6858,1.1346,-.9122;-2.0209,-1.4418,-.9807;-1.5839,.1266,-1.6879;.4298,-.0126,.0779;.8593,1.2531,-.676;1.3069,.0568,1.3338;.94,-1.1594,-.6409;2.4093,1.1911,-.4425;.5945,1.2289,-1.7429;.4172,2.1642,-.2357;2.6109,-.0052,.5314;1.1674,-.7993,2.0122;1.1741,.9906,1.9027;2.3857,-1.3406,-.2217;.6034,-1.3981,-1.6545;2.9656,1.0505,-1.3821;2.7778,2.1203,.0176;3.5514,.0447,1.1001;2.5711,-2.2016,.4492;3.045,-1.4706,-1.0956; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/9542684.1.campus2.q/Gau-9505.inp" -scrdir="/work/9542684.1.campus2.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=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=10,10=4,11=1,18=20,26=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=10,10=4,11=1,18=20,26=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 C-TS-cyclobutane-ABO-fo_tight_redo 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 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 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 (Enter /u/local/apps/gaussian/16_sse4/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 1 1 1 1 2 2 2 3 3 3 4 4 13 13 13 14 14 14 15 15 15 16 16 17 17 17 20 20 23 23 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 20 25 26 23 27 28 29 1.5378 1.0902 1.0933 1.9759 1.5154 1.0966 1.097 1.5298 1.1017 1.101 1.1007 1.1011 1.5345 1.5334 1.4464 1.5687 1.0996 1.1042 1.5323 1.1011 1.1015 1.5161 1.0943 1.5557 1.1009 1.1004 1.5497 1.1002 1.1071 1.1024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 23 14 14 14 20 20 25 15 15 15 17 17 23 16 16 16 20 20 28 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 20 25 26 25 26 26 17 23 27 23 27 27 20 28 29 28 29 29 122.36 119.7626 99.8236 117.6987 86.7474 87.3613 119.5766 115.7779 112.3745 94.0896 116.3453 111.0752 116.1896 111.0329 107.6822 98.0815 108.8969 114.0743 112.0765 116.0029 107.45 112.1693 111.5312 117.7668 101.828 108.1288 103.9526 99.8353 113.0239 111.8769 112.4252 111.6463 107.9768 93.2131 113.3899 113.103 113.5143 114.0366 109.0016 107.0805 121.6463 121.5547 104.5716 112.1654 111.0823 111.753 110.1297 107.1899 100.7474 99.5337 117.0631 109.853 113.5494 114.4854 99.7832 114.846 111.422 110.5648 113.5732 106.7754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 13 13 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 1 15 15 15 16 16 16 1 1 1 14 14 14 16 16 16 1 1 14 14 15 15 13 13 13 18 18 18 19 19 19 13 13 13 21 21 21 22 22 22 13 13 13 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 17 17 17 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 3 11 12 3 11 12 3 11 12 14 15 16 14 15 16 14 15 16 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 23 24 23 24 20 25 26 20 25 26 20 25 26 17 23 27 17 23 27 17 23 27 20 28 29 20 28 29 15 23 27 15 23 27 15 23 27 16 28 29 16 28 29 16 28 29 104.622 -12.1118 -132.118 -70.4065 172.8598 52.8536 -162.9968 80.2695 -39.7367 77.3427 -169.1602 -49.1163 -160.365 -46.8679 73.176 -42.416 71.081 -168.875 130.6966 -107.3546 16.2927 -89.8259 32.1229 155.7702 -20.5322 93.7093 -142.381 -142.6038 -28.3623 95.5474 93.9076 -151.8509 -27.9412 161.0366 -79.3363 42.8047 41.6807 161.3077 -76.5512 -67.4536 52.1734 174.3145 179.1797 61.8142 -62.9495 -61.0136 -178.3791 56.8573 51.2952 -66.0703 169.1661 -149.4386 64.2094 82.1646 -64.1873 -25.5082 -171.8602 -5.927 115.3637 -124.6978 -125.9911 -4.7004 115.2382 112.4757 -126.2336 -6.2951 55.0075 -57.4744 178.6254 172.2684 59.7865 -64.1137 -62.0803 -174.5622 61.5376 -11.3847 106.8216 -131.6224 135.0048 -106.7889 14.7671 -31.4205 72.9253 -157.4281 -152.9834 -48.6376 81.009 87.994 -167.6603 -38.0136 43.9505 -77.3878 162.6101 -61.2192 177.4424 57.4403 169.6421 48.3037 -71.6984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 255 A 244 A 401 255 638.0577979858 29 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 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.42304 0.00128 0.00212 0.00360 0.00504 0.01052 0.01121 0.01484 0.01895 0.02069 0.02174 0.02462 0.03011 0.03227 0.03353 0.03773 0.03931 0.03982 0.04088 0.04251 0.04332 0.04347 0.04463 0.04548 0.04596 0.04923 0.05096 0.05240 0.05545 0.05682 0.05749 0.05827 0.06024 0.06205 0.06439 0.06826 0.07128 0.07370 0.08150 0.08278 0.08624 0.08897 0.10142 0.10361 0.11188 0.11837 0.13635 0.17434 0.17998 0.19247 0.20427 0.21480 0.21535 0.21970 0.23058 0.23403 0.24337 0.26614 0.27943 0.28609 0.31315 0.32534 0.33129 0.33638 0.33707 0.33767 0.33898 0.33957 0.34013 0.34155 0.34173 0.34199 0.34321 0.34474 0.34767 0.35216 0.35293 0.35865 0.36064 0.36484 0.42127 1.026123631e-13 0.00000000e+00 Linear search 1 2 0.00000524 0.00000000 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.90605 2.06011 2.06613 3.73394 2.86366 2.07235 2.07311 2.89094 2.08186 2.08064 2.08010 2.08074 2.89982 2.89771 2.73331 2.96449 2.07788 2.08672 2.89569 2.08082 2.08149 2.86505 2.06801 2.93979 2.08034 2.07946 2.92844 2.07905 2.09216 2.08320 2.13559 2.09024 1.74223 2.05424 1.51407 1.52472 2.08697 2.02072 1.96128 1.64226 2.03054 1.93863 2.02787 1.93791 1.87941 1.71185 1.90064 1.99091 1.95619 2.02460 1.87534 1.95769 1.94654 2.05549 1.77723 1.88720 1.81432 1.74246 1.97264 1.95262 1.96217 1.94861 1.88455 1.62688 1.97902 1.97402 1.98121 1.99030 1.90243 1.86890 2.12314 2.12153 1.82512 1.95765 1.93875 1.95046 1.92213 1.87082 1.75837 1.73720 2.04314 1.91730 1.98181 1.99814 1.74156 2.00445 1.94467 1.92973 1.98221 1.86358 1.82578 -0.21171 -2.30618 -1.22905 3.01664 0.92218 -2.84501 1.40068 -0.69378 1.34927 -2.95306 -0.85788 -2.79950 -0.81865 1.27653 -0.74089 1.23996 -2.94805 2.28087 -1.87391 0.28409 -1.56804 0.56036 2.71836 -0.35809 1.63587 -2.48467 -2.48859 -0.49464 1.66801 1.63931 -2.64993 -0.48727 2.81050 -1.38482 0.74694 0.72741 2.81528 -1.33614 -1.17734 0.91053 3.04229 3.12736 1.07893 -1.09860 -1.06487 -3.11329 0.99236 0.89529 -1.15313 2.95252 -2.60824 1.12060 1.43399 -1.12035 -0.44525 -2.99960 -0.10338 2.01354 -2.17632 -2.19890 -0.08197 2.01135 1.96314 -2.20312 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1.99091 1.95619 2.02460 1.87534 1.95769 1.94654 2.05549 1.77723 1.88720 1.81432 1.74246 1.97264 1.95262 1.96217 1.94861 1.88455 1.62688 1.97902 1.97402 1.98121 1.99030 1.90243 1.86890 2.12314 2.12153 1.82512 1.95765 1.93875 1.95046 1.92213 1.87082 1.75836 1.73720 2.04314 1.91730 1.98181 1.99814 1.74156 2.00445 1.94467 1.92973 1.98221 1.86358 1.82577 -0.21172 -2.30618 -1.22905 3.01664 0.92218 -2.84502 1.40068 -0.69378 1.34927 -2.95307 -0.85789 -2.79951 -0.81866 1.27652 -0.74090 1.23995 -2.94805 2.28087 -1.87391 0.28409 -1.56804 0.56036 2.71836 -0.35809 1.63587 -2.48467 -2.48859 -0.49464 1.66801 1.63931 -2.64993 -0.48727 2.81050 -1.38482 0.74695 0.72741 2.81528 -1.33614 -1.17734 0.91053 3.04229 3.12735 1.07893 -1.09860 -1.06487 -3.11329 0.99236 0.89529 -1.15314 2.95252 -2.60824 1.12061 1.43399 -1.12035 -0.44525 -2.99960 -0.10338 2.01354 -2.17632 -2.19890 -0.08197 2.01135 1.96314 -2.20312 -0.10980 0.96009 -1.00309 3.11763 3.00668 1.04350 -1.11897 -1.08348 -3.04666 1.07406 -0.19864 1.86448 -2.29716 2.35637 -1.86370 0.25784 -0.54845 1.27274 -2.74769 -2.67011 -0.84893 1.41383 1.53573 -2.92627 -0.66351 0.76703 -1.35075 2.83801 -1.06853 3.09688 1.00246 2.96076 0.84299 -1.25144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.286960e-12 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 1 1 1 1 2 2 2 3 3 3 4 4 13 13 13 14 14 14 15 15 15 16 16 17 17 17 20 20 23 23 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 20 25 26 23 27 28 29 1.5378 1.0902 1.0933 1.9759 1.5154 1.0966 1.097 1.5298 1.1017 1.101 1.1007 1.1011 1.5345 1.5334 1.4464 1.5687 1.0996 1.1042 1.5323 1.1011 1.1015 1.5161 1.0943 1.5557 1.1009 1.1004 1.5497 1.1002 1.1071 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 23 14 14 14 20 20 25 15 15 15 17 17 23 16 16 16 20 20 28 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 20 25 26 25 26 26 17 23 27 23 27 27 20 28 29 28 29 29 122.3601 119.7618 99.8225 117.6994 86.7499 87.3598 119.5747 115.7786 112.3733 94.0944 116.3411 111.0752 116.1881 111.0339 107.6825 98.0816 108.8986 114.071 112.0812 116.0012 107.449 112.1673 111.5287 117.7709 101.828 108.1286 103.9526 99.8358 113.0241 111.8768 112.4242 111.6469 107.9766 93.2134 113.3897 113.1032 113.5147 114.0361 109.0014 107.0801 121.6471 121.5549 104.5715 112.1651 111.0824 111.7532 110.1297 107.19 100.7469 99.5343 117.063 109.853 113.5496 114.4852 99.7841 114.8464 111.4212 110.5655 113.5722 106.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 13 13 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 1 15 15 15 16 16 16 1 1 1 14 14 14 16 16 16 1 1 14 14 15 15 13 13 13 18 18 18 19 19 19 13 13 13 21 21 21 22 22 22 13 13 13 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 17 17 17 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 3 11 12 3 11 12 3 11 12 14 15 16 14 15 16 14 15 16 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 23 24 23 24 20 25 26 20 25 26 20 25 26 17 23 27 17 23 27 17 23 27 20 28 29 20 28 29 15 23 27 15 23 27 15 23 27 16 28 29 16 28 29 16 28 104.6092 -12.1303 -132.1343 -70.4194 172.841 52.8371 -163.0072 80.2532 -39.7507 77.3076 -169.198 -49.1531 -160.3997 -46.9053 73.1397 -42.4501 71.0443 -168.9107 130.6844 -107.3673 16.2771 -89.8421 32.1062 155.7506 -20.5168 93.7282 -142.3609 -142.5859 -28.3409 95.57 93.9254 -151.8295 -27.9187 161.0296 -79.3441 42.7968 41.6775 161.3037 -76.5554 -67.4568 52.1695 174.3104 179.1844 61.8183 -62.9451 -61.0124 -178.3784 56.8582 51.2963 -66.0697 169.1668 -149.441 64.2059 82.1617 -64.1914 -25.5111 -171.8642 -5.9233 115.3674 -124.6941 -125.9875 -4.6967 115.2418 112.4799 -126.2294 -6.2909 55.009 -57.4728 178.6268 172.2701 59.7882 -64.1121 -62.079 -174.5609 61.5388 -11.381 106.8269 -131.6177 135.0098 -106.7822 14.7731 -31.4237 72.9224 -157.431 -152.9863 -48.6402 81.0064 87.9909 -167.663 -38.0164 43.9474 -77.3922 162.6061 -61.222 177.4383 57.4367 169.6391 48.2994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0231390509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 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2.611035 1.101478 3.338690 2.658154 3.699060 2.554068 2.221766 1.793188 0.000000 4.174926 6.042614 6.096531 4.625748 3.987993 4.569188 6.720771 6.246576 6.804475 6.593429 4.472802 4.479459 2.383037 3.043614 2.352903 1.516120 2.541459 3.481993 4.019824 1.549666 2.601468 3.378696 0.000000 3.340360 4.967098 4.526777 3.004067 3.539708 3.997573 5.833793 5.245521 5.045852 5.036909 2.709496 2.667552 2.225015 2.837601 3.397211 1.094345 3.381549 2.628502 3.838931 3.278517 3.757745 4.322559 2.287517 0.000000 4.963335 6.832013 6.612432 5.275872 5.309523 4.853625 7.281826 7.426366 7.466173 6.668734 5.588559 4.652244 3.113145 2.230683 3.333818 3.088124 1.100867 2.404963 3.008084 2.213915 4.263294 3.741955 2.720329 3.413331 0.000000 4.792337 6.564419 6.646677 5.526870 5.111226 4.349100 6.766696 7.226448 7.645824 6.603982 6.058562 5.089360 3.172642 2.216692 2.855465 3.816789 1.100401 2.942936 2.374579 2.193002 3.885230 2.720522 3.491286 4.461365 1.771673 0.000000 5.075803 6.934162 7.273354 5.978675 4.878558 5.026834 7.314656 7.252546 8.171606 7.590540 6.131088 5.843896 3.285167 3.444138 2.256653 3.361590 2.235662 4.269409 4.012518 1.100187 2.688377 2.681501 2.241676 4.284877 2.741489 2.465436 0.000000 4.626166 6.379938 6.598146 5.177936 4.181054 5.122093 7.080467 6.404834 7.244235 7.220838 4.869654 5.221104 3.084580 4.016339 2.735110 2.221472 3.511615 4.525457 4.916138 2.198305 2.525820 3.775447 1.107124 2.990467 3.752993 4.348250 2.535748 0.000000 5.042838 6.907882 6.778484 5.262952 4.971126 5.428269 7.621033 7.149877 7.429854 7.220260 5.067325 4.933024 3.215855 3.517283 3.354941 2.175933 2.813350 3.702690 4.566811 2.232273 3.692476 4.306633 1.102383 2.505838 2.538503 3.768934 2.715419 1.773547 0.000000 C11H18 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0061,.5339;-3.3809,.0406,.9381;-3.5276,.1016,-.569;-2.091,-.3509,-.837;-1.2588,-.7502,1.2834;-1.3641,1.0553,.8134;-3.6998,.8944,1.5479;-3.6304,-.9211,1.4032;-4.3234,-.5209,-1.0082;-3.6861,1.1365,-.9098;-2.0207,-1.4395,-.9841;-1.584,.1307,-1.6875;.4299,-.0129,.0778;.8592,1.2541,-.6739;1.3069,.0545,1.3339;.9402,-1.1585,-.6428;2.4092,1.192,-.4404;.5945,1.2316,-1.7409;.4169,2.1644,-.2322;2.6109,-.0059,.5314;1.1675,-.8027,2.0108;1.1739,.9873,1.9043;2.3859,-1.3401,-.224;.6036,-1.3955,-1.6568;2.9655,1.0531,-1.3802;2.7775,2.1205,.0213;3.5514,.0431,1.1003;2.5715,-2.2022,.4455;3.0453,-1.4684,-1.0981; 2.5290962 0.6006765 0.5937550 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= 255 255 255 255 255 MxSgAt= 29 MxSgA2= 29. 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= 255 255 255 255 255 MxSgAt= 29 MxSgA2= 29. 1 0.7782 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8706 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885365. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.68D+02 5.10D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D+01 5.49D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.62D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.18D-03 1.17D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 5.24D-05 7.36D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 4.64D-07 5.22D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.01D-09 5.74D-06. 37 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 2.88D-11 3.69D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.18D-13 3.01D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.74D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 653 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.726 -8.475 106.215 -12.331 3.041 105.251 166.783 -8.415 123.360 -13.183 4.450 122.039 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 C C C C H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.01255 -0.27386 0.03003 -0.08806 -0.02082 -0.01574 0.00534 0.00605 -0.00273 -0.00053 0.00085 0.00073 -0.31813 0.08180 0.01355 0.21219 -0.02622 -0.00035 0.00248 -0.01432 -0.00074 -0.00024 -0.05260 -0.00876 0.00026 -0.00074 -0.00010 0.01811 0.00672 -7.05364 -153.93676 16.87844 -49.49780 -46.54136 -35.16912 11.94425 13.52143 -6.10350 -1.17675 1.91050 1.63363 -178.81826 45.97723 7.61685 119.27198 -14.73738 -0.77766 5.54471 -8.05201 -1.65638 -0.53768 -29.56741 -19.58896 0.58564 -1.65691 -0.21828 40.48481 15.02116 -2.51692 -54.92846 6.02265 -17.66205 -16.60712 -12.54922 4.26200 4.82478 -2.17788 -0.41989 0.68172 0.58292 -63.80680 16.40582 2.71788 42.55921 -5.25866 -0.27749 1.97849 -2.87316 -0.59104 -0.19186 -10.55039 -6.98983 0.20897 -0.59123 -0.07789 14.44599 5.35992 -2.35284 -51.34778 5.63004 -16.51069 -15.52453 -11.73116 3.98417 4.51026 -2.03591 -0.39252 0.63728 0.54492 -59.64735 15.33635 2.54071 39.78485 -4.91586 -0.25940 1.84952 -2.68586 -0.55251 -0.17935 -9.86263 -6.53418 0.19535 -0.55269 -0.07281 13.50428 5.01052 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 0.161203 -0.573642 0.003745 0.015015 -0.006971 -0.009972 -0.000967 0.002017 0.002715 0.003284 0.009324 0.002884 -0.471473 -0.022491 -0.000411 -0.185879 -0.022127 -0.005755 -0.000990 -0.020094 -0.005392 -0.002743 -0.003084 -0.030424 -0.000668 -0.001245 -0.000261 0.005854 0.009123 -0.092352 0.285957 0.003786 0.012897 0.000281 0.010788 -0.011978 -0.024959 0.003574 0.002899 -0.005921 0.004208 0.260823 0.043785 0.003685 0.293173 0.015040 0.005651 -0.000188 0.020308 -0.000021 0.003745 0.006444 -0.019377 0.004131 0.000948 0.000270 -0.005154 -0.004388 -0.068851 0.287685 -0.007531 -0.027912 0.006690 -0.000816 0.012944 0.022942 -0.006288 -0.006183 -0.003403 -0.007093 0.210650 -0.021294 -0.003274 -0.107294 0.007087 0.000104 0.001178 -0.000214 0.005413 -0.001002 -0.003361 0.049800 -0.003462 0.000297 -0.000009 -0.000700 -0.004735 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 -0.018078 -0.026306 -0.003206 0.002570 -0.002874 -0.001728 0.013653 -0.015531 -0.001519 0.000279 -0.000358 -0.003772 -0.025925 0.017236 0.005297 0.442449 -0.000214 -0.003494 -0.005014 0.006365 0.002326 -0.002273 0.019097 0.030018 0.003767 -0.000095 0.001871 -0.004773 -0.000879 -0.095114 -0.033444 -0.007167 0.010722 -0.003477 0.000165 0.008950 0.004592 -0.003298 -0.002183 0.003641 0.003190 0.124118 -0.004223 0.000807 -0.283026 0.000062 0.003079 -0.002026 0.007836 -0.001671 -0.002982 -0.004729 0.027060 0.001048 0.000662 0.002555 0.008284 -0.001358 0.007977 0.000632 -0.000082 -0.027451 -0.003027 0.005806 -0.033572 0.028410 -0.002216 0.005278 -0.004941 -0.000070 0.008754 -0.018105 0.008846 -0.510497 0.003690 -0.001601 0.005269 0.015841 0.006041 0.000294 -0.004854 0.002062 -0.001309 -0.000106 0.001734 -0.003521 0.000998 0.3263 -0.1422 0.9345 0.1117 0.9875 0.1113 0.9386 -0.068 -0.3381 -0.1033 -0.0935 0.1968 -13.859 -12.546 26.406 -4.945 -4.477 9.422 -4.623 -4.185 8.808 1 C 13 0.9988 0.0305 0.0387 -0.0087 0.8824 -0.4703 -0.0484 0.4694 0.8816 -0.5757 0.2859 0.2899 -77.259 38.362 38.896 -27.568 13.689 13.879 -25.771 12.796 12.974 2 C 13 0.4487 0.1011 0.888 0.4067 0.8617 -0.3036 0.7958 -0.4973 -0.3455 -0.0112 0.0023 0.0089 -1.498 0.309 1.189 -0.534 0.11 0.424 -0.5 0.103 0.397 3 C 13 -0.1802 0.436 0.8817 0.9562 0.288 0.053 -0.2309 0.8526 -0.4688 -0.0437 0.0164 0.0273 -5.861 2.198 3.663 -2.091 0.784 1.307 -1.955 0.733 1.222 4 C 13 0.8954 0.3579 0.265 -0.4163 0.8841 0.2125 -0.1582 -0.3005 0.9406 -0.0091 9.0E-4 0.0082 -4.881 0.484 4.398 -1.742 0.173 1.569 -1.628 0.161 1.467 5 H 1 0.9911 0.1045 -0.0824 0.1157 -0.3702 0.9217 -0.0658 0.923 0.379 -0.0102 -0.0031 0.0133 -5.425 -1.669 7.094 -1.936 -0.595 2.531 -1.81 -0.557 2.366 6 H 1 -0.3708 0.7637 0.5285 0.9286 0.2967 0.2228 -0.0133 -0.5734 0.8192 -0.0418 0.0055 0.0363 -22.325 2.958 19.368 -7.966 1.055 6.911 -7.447 0.987 6.46 7 H 1 0.3306 0.8599 -0.3889 0.9406 -0.2666 0.2101 -0.077 0.4353 0.897 -0.0438 0.0074 0.0363 -23.359 3.973 19.386 -8.335 1.418 6.917 -7.792 1.325 6.467 8 H 1 0.3167 0.2193 0.9228 0.701 0.6013 -0.3834 -0.639 0.7683 0.0367 -0.0079 0.0032 0.0047 -4.24 1.716 2.524 -1.513 0.612 0.901 -1.414 0.572 0.842 9 H 1 0.1694 -0.4039 0.899 0.9324 0.3612 -0.0134 -0.3193 0.8405 0.4378 -0.009 0.0034 0.0055 -4.783 1.827 2.957 -1.707 0.652 1.055 -1.596 0.609 0.986 10 H 1 -0.1056 0.7655 0.6347 -0.2889 -0.6343 0.7171 0.9515 -0.1076 0.2882 -0.01 -5.0E-4 0.0105 -5.319 -0.266 5.585 -1.898 -0.095 1.993 -1.774 -0.089 1.863 11 H 1 -0.3052 -0.0881 0.9482 0.6773 0.6799 0.2812 -0.6694 0.728 -0.1479 -0.0081 4.0E-4 0.0077 -4.329 0.225 4.104 -1.545 0.08 1.464 -1.444 0.075 1.369 12 H 1 0.9841 0.0358 -0.1737 0.177 -0.1366 0.9747 -0.0112 0.99 0.1408 -0.4943 0.232 0.2624 -66.334 31.127 35.206 -23.669 11.107 12.562 -22.127 10.383 11.744 13 C 13 0.9299 -0.2864 -0.2307 0.2872 0.1737 0.942 0.2298 0.9422 -0.2438 -0.0268 -0.0259 0.0527 -3.59 -3.478 7.068 -1.281 -1.241 2.522 -1.197 -1.16 2.358 14 C 13 0.2668 -0.5956 0.7577 0.8867 -0.1563 -0.4351 0.3776 0.7879 0.4864 -0.0099 -0.0017 0.0117 -1.334 -0.234 1.568 -0.476 -0.083 0.559 -0.445 -0.078 0.523 15 C 13 -0.4647 0.6655 0.584 0.7703 -0.0213 0.6373 0.4366 0.7461 -0.5027 -0.4638 -0.4323 0.8961 -62.237 -58.01 120.246 -22.208 -20.699 42.907 -20.76 -19.35 40.11 16 C 13 1.0 0.0061 -0.0029 0.0049 -0.3653 0.9309 -0.0046 0.9309 0.3653 -0.0221 0.0056 0.0165 -2.969 0.757 2.213 -1.06 0.27 0.79 -0.991 0.252 0.738 17 C 13 0.9231 0.2038 -0.326 0.2248 0.4018 0.8877 -0.3119 0.8928 -0.3251 -0.0076 2.0E-4 0.0075 -4.062 0.085 3.978 -1.449 0.03 1.419 -1.355 0.028 1.327 18 H 1 0.5486 0.7493 -0.371 0.6895 -0.1545 0.7076 -0.4729 0.644 0.6014 -0.0065 -0.0019 0.0084 -3.451 -1.038 4.49 -1.231 -0.371 1.602 -1.151 -0.346 1.498 19 H 1 0.9501 -0.026 -0.3109 0.2533 -0.5176 0.8173 0.1822 0.8552 0.4852 -0.0228 -0.0078 0.0307 -3.064 -1.049 4.113 -1.093 -0.374 1.468 -1.022 -0.35 1.372 20 C 13 0.79 -0.5113 0.3384 0.613 0.6676 -0.4225 -0.0099 0.5412 0.8408 -0.0076 -0.0017 0.0093 -4.062 -0.911 4.973 -1.449 -0.325 1.775 -1.355 -0.304 1.659 21 H 1 0.8126 0.1865 0.5522 -0.4528 -0.3946 0.7996 -0.367 0.8997 0.2362 -0.0053 5.0E-4 0.0047 -2.823 0.289 2.534 -1.007 0.103 0.904 -0.942 0.096 0.845 22 H 1 0.7926 -0.6073 0.0545 0.1086 0.2285 0.9675 0.6 0.7609 -0.247 -0.018 -0.005 0.0231 -2.421 -0.676 3.097 -0.864 -0.241 1.105 -0.808 -0.225 1.033 23 C 13 0.7886 -0.5865 -0.1849 0.5191 0.7961 -0.3112 0.3297 0.1494 0.9322 -0.0591 -6.0E-4 0.0597 -31.528 -0.325 31.854 -11.25 -0.116 11.366 -10.517 -0.109 10.625 24 H 1 -0.5176 0.3369 0.7865 0.7153 -0.3341 0.6138 0.4695 0.8803 -0.0681 -0.0047 -0.0015 0.0062 -2.514 -0.815 3.33 -0.897 -0.291 1.188 -0.839 -0.272 1.111 25 H 1 0.9381 0.0216 -0.3458 0.3258 0.2843 0.9017 -0.1178 0.9585 -0.2597 -0.0015 5.0E-4 0.001 -0.796 0.268 0.527 -0.284 0.096 0.188 -0.265 0.09 0.176 26 H 1 0.7522 -0.0927 -0.6524 -0.3055 0.8282 -0.4699 0.5839 0.5527 0.5946 -0.0027 -0.0014 0.0041 -1.445 -0.749 2.194 -0.516 -0.267 0.783 -0.482 -0.25 0.732 27 H 1 0.0905 0.9176 0.387 -0.6119 -0.2553 0.7486 0.7857 -0.3046 0.5384 -0.0071 -0.0063 0.0134 -3.793 -3.346 7.139 -1.354 -1.194 2.548 -1.265 -1.116 2.381 28 H 1 1.04776451e-01 1.44124372e-01 -2.87479039e-02 1.89726220e+02 -8.47464423e+00 1.06214767e+02 -1.23308178e+01 3.04059008e+00 1.05250682e+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 6 6 6 6 1 1 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000001456 -0.000005390 -0.000005226 -0.000002798 0.000005067 0.000017264 0.000009310 0.000002344 -0.000003797 -0.000003310 0.000004737 -0.000003819 -0.000004934 0.000001503 -0.000000778 -0.000003443 0.000000632 0.000000941 -0.000001326 -0.000000051 0.000002700 -0.000002382 0.000001027 0.000001085 -0.000000396 0.000000492 0.000004142 0.000001124 0.000002707 0.000003816 0.000003625 0.000001981 -0.000001157 0.000001654 0.000003558 0.000000215 0.000001925 -0.000009982 -0.000003529 0.000000797 0.000000859 -0.000002109 0.000002108 0.000000226 -0.000001942 0.000000027 0.000000695 0.000000604 0.000000719 0.000001632 -0.000000174 0.000000055 0.000001060 0.000000381 0.000000621 -0.000000487 0.000000680 0.000000812 -0.000002514 0.000001114 0.000000494 -0.000001912 -0.000000672 0.000001457 -0.000001426 0.000000270 -0.000002065 -0.000000078 -0.000002295 -0.000001272 -0.000000044 -0.000000471 -0.000000510 -0.000000705 -0.000000606 0.000001144 -0.000001305 -0.000000054 -0.000000158 -0.000002520 -0.000001492 -0.000000362 -0.000002129 -0.000002804 -0.000001461 0.000000026 -0.000002287 0.000017264 0.000003169 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7783 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8706 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885365. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.68D+02 5.10D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D+01 5.49D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.62D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.18D-03 1.17D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 5.24D-05 7.37D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 4.64D-07 5.23D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.01D-09 5.74D-06. 37 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 2.88D-11 3.68D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.18D-13 3.01D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.74D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 653 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -429.275364323057 -429.313818386005 -0.038454062948 -429.357136648173 -0.043318262168 -429.362362368721 -0.005225720548 -429.363225161338 -0.000862792617 -429.363555740642 -0.000330579304 -429.363655515870 -0.000099775227 -429.363692318159 -0.000036802290 -429.363704630840 -0.000012312681 -429.363709299712 -0.000004668871 -429.363709723530 -0.000000423818 -429.363709781415 -0.000000057885 -429.363709787253 -0.000000005838 -429.363709787673 -0.000000000420 -429.363709787753 -0.000000000080 -429.363709787763 -0.000000000010 -429.363709787756 0.000000000007 -429.363709788 17 0.7783 4.240006053255e+02 -2.267376972315e+03 7.759810315933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089397 LenY= 3221023931 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. 0.7783 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8706 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885365. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.68D+02 5.10D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D+01 5.49D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.62D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.18D-03 1.17D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 5.24D-05 7.37D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 4.64D-07 5.23D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.01D-09 5.74D-06. 37 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 2.88D-11 3.68D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.18D-13 3.01D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.74D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 653 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.73 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)|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)|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) 0 1-A -429.3637098 0.778264 0. 0.142725 7.155E-9 1.136E-6 0.2616207 0.2722221 C01 [X(C11H18)] 0.104791 0.1441479 -0.0287995 -0.5881681 -0.0728209 -0.0299889 0.0110509 0.0280432 0.0121625 0.1834314 0.0058442 -0.0474491 0.1573871 0.0038978 -0.039276 0.0592068 0.1318235 -0.010011 0.2367285 -0.0108134 -0.0058453 0.0716188 0.0622167 0.0513092 -0.0302594 0.1094321 0.0029618 0.1634439 0.0036604 0.0357965 0.1653787 -0.0087998 -0.0224348 0.0466637 0.0745228 -0.0064831 -0.1430351 -0.0461767 0.1328997 0.1763086 0.0220699 -0.0489998 0.0278023 0.020646 0.0228398 -0.0816821 0.004068 -0.011644 0.1858094 -0.0161517 -0.0465189 -0.045677 -0.0502667 -0.0316449 -0.0836886 -0.0228739 0.012384 -0.1556693 0.0546973 0.0849608 0.0397739 -0.0409712 -0.0899488 0.0252835 -0.045712 -0.0384274 -0.1099216 -0.0124286 0.0544877 -0.0493453 -0.0755544 0.0867147 0.0033798 0.0413934 -0.017847 -0.1170251 -0.0530929 -0.083799 -0.0960758 0.0051729 -0.0703971 -0.1762291 -0.0325058 -0.0039276 0.0216184 0.003027 -0.0032253 0.0792426 -0.114781 0.0717708 -0.0451028 0.0491578 0.008812 0.0187081 0.0290881 0.0027229 0.0041338 -0.0985136 -0.0409904 -0.0203412 -0.0042094 0.0332654 0.0277327 -0.0113892 0.0900207 -0.0528372 0.0194214 0.063456 0.0131118 0.0398936 -0.0827226 0.4900209 0.2021762 -0.0140598 0.005642 -0.0746572 -0.0341663 0.022997 -0.082612 -0.0140007 -0.0202772 -0.1125275 -0.0046235 0.0406589 0.2532677 0.0265922 -0.1325763 0.0132622 0.1108974 -0.1286306 -0.0256464 -0.068501 -0.0198647 0.0876555 0.0008595 0.1166397 0.0208844 0.0040898 0.0563343 -0.2247842 -0.0025021 0.0569064 -0.2546871 0.016595 -0.0278561 0.2109562 0.0550684 0.0496416 0.0019438 -0.0281416 -0.0205627 0.0057543 0.0399674 -0.0167276 0.0437591 0.0871609 0.018889 0.018948 -0.0472398 0.0137618 0.0437437 -0.0246671 -0.0666197 0.0344982 -0.1170058 -0.0343153 0.0846318 0.0170816 -0.0043523 -0.1173856 -0.0113948 0.0374506 -0.0935903 0.0137399 0.1141097 0.0264243 0.1124003 0.0645422 0.0653324 0.0081623 0.1138322 0.0013266 0.0573027 0.0350761 -0.0214919 0.0322276 -0.0128115 -0.0621945 0.1232865 0.0117502 0.0661882 -0.0428024 0.0271236 0.0367427 0.0359866 0.0018409 -0.0850672 -0.1141444 -0.0041117 -0.0554398 -0.006684 0.0281051 -0.0370181 -0.0447353 -0.0417724 0.0963133 -0.074213 -0.0254303 -0.0778815 0.0931275 -0.0381204 0.0294864 -0.0276338 -0.0466976 0.1267355 0.0270422 -0.0393952 -0.0969652 -0.0956102 -0.0553993 -0.0113603 0.0604328 0.0373102 0.0390293 -0.030737 0.1118099 0.0236681 -0.0976516 -0.0480596 -0.0538393 -0.0100194 -0.0958756 -0.1099221 -0.0349646 -0.0584009 -0.0727883 0.0255577 -0.193381 -0.009769 -0.1006531 -0.0271585 0.0247631 0.001149 -0.1191445 0.0071413 -0.0087161 -0.0460938 0.0482995 -0.0008269 0.0883075 -0.0956108 0.0756278 -0.0969892 0.1328607 -0.0090801 -0.1088005 0.0474704 0.0815491 -0.0335539 0.0479545 -0.005425 0.0974718 -0.0569939 -0.0706879 189.7283974|-8.476876|106.2137068|-12.3321918|3.0393522|105.2510173 0.000000085 0.000000363 0.000000568 0.000000477 0.000000843 0.000001396 -0.000000266 0.000002018 0.000001496 -0.000000460 0.000001509 0.000000572 0.000000165 -0.000000282 -0.000000018 0.000000857 0.000000095 0.000001211 0.000001053 0.000000715 0.000002116 0.000000150 0.000000753 0.000000882 -0.000000694 0.000002634 0.000001423 0.000000152 0.000002321 0.000002223 -0.000001114 0.000001551 -0.000000126 -0.000000692 0.000001823 0.000000708 0.000000011 -0.000000295 -0.000000217 0.000000208 -0.000000014 0.000000426 0.000000658 -0.000001393 -0.000000597 -0.000000730 -0.000000120 -0.000001195 0.000000480 -0.000000827 -0.000000415 -0.000000142 0.000000824 0.000000503 0.000000910 -0.000000078 0.000001179 0.000000027 -0.000001787 -0.000001026 0.000000453 -0.000001894 -0.000001062 0.000001245 -0.000001843 0.000000031 -0.000000787 -0.000000994 -0.000001997 -0.000001403 0.000000741 -0.000001219 -0.000000105 -0.000000540 -0.000000615 0.000001013 -0.000001352 0.000000158 0.000000489 -0.000002436 -0.000001526 -0.000000886 -0.000001533 -0.000002563 -0.000001153 -0.000000802 -0.000002317 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0072,.5339;-3.3809,.0425,.938;-3.5276,.1007,-.5691;-2.091,-.3523,-.8363;-1.2588,-.7478,1.2848;-1.3641,1.0569,.8115;-3.6997,.8974,1.5463;-3.6304,-.9184,1.4049;-4.3234,-.5226,-1.0073;-3.686,1.1349,-.9119;-2.0207,-1.4412,-.9814;-1.584,.1276,-1.6877;.4299,-.0128,.0778;.8592,1.2528,-.6762;1.3069,.0568,1.3338;.9402,-1.1597,-.6407;2.4093,1.1911,-.4426;.5945,1.2284,-1.7432;.417,2.1639,-.2361;2.6109,-.005,.5314;1.1675,-.7991,2.0123;1.1739,.9907,1.9025;2.3859,-1.3407,-.2215;.6036,-1.3986,-1.6542;2.9656,1.0504,-1.3821;2.7776,2.1203,.0174;3.5514,.0449,1.1002;2.5714,-2.2015,.4495;3.0452,-1.4706,-1.0954; Gaussian 16 GINC-N7085 ZW519 C-TS-cyclobutane-ABO-fo_tight_redo ES64L-G16RevA.03 81 C1[X(C11H18)] 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0072,.5339;-3.3809,.0425,.938;-3.5276,.1007,-.5691;-2.091,-.3523,-.8363;-1.2588,-.7478,1.2848;-1.3641,1.0569,.8115;-3.6997,.8974,1.5463;-3.6304,-.9184,1.4049;-4.3234,-.5226,-1.0073;-3.686,1.1349,-.9119;-2.0207,-1.4412,-.9814;-1.584,.1276,-1.6877;.4299,-.0128,.0778;.8592,1.2528,-.6762;1.3069,.0568,1.3338;.9402,-1.1597,-.6407;2.4093,1.1911,-.4426;.5945,1.2284,-1.7432;.417,2.1639,-.2361;2.6109,-.005,.5314;1.1675,-.7991,2.0123;1.1739,.9907,1.9025;2.3859,-1.3407,-.2215;.6036,-1.3986,-1.6542;2.9656,1.0504,-1.3821;2.7776,2.1203,.0174;3.5514,.0449,1.1002;2.5714,-2.2015,.4495;3.0452,-1.4706,-1.0954; C-TS-cyclobutane-ABO-fo_tight_redo 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 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/9542684.1.campus2.q/Gau-9506.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 1 1 1 1 2 2 2 3 3 3 4 4 13 13 13 14 14 14 15 15 15 16 16 17 17 17 20 20 23 23 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 20 25 26 23 27 28 29 1.5378 1.0902 1.0933 1.9759 1.5154 1.0966 1.097 1.5298 1.1017 1.101 1.1007 1.1011 1.5345 1.5334 1.4464 1.5687 1.0996 1.1042 1.5323 1.1011 1.1015 1.5161 1.0943 1.5557 1.1009 1.1004 1.5497 1.1002 1.1071 1.1024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 23 14 14 14 20 20 25 15 15 15 17 17 23 16 16 16 20 20 28 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 20 25 26 25 26 26 17 23 27 23 27 27 20 28 29 28 29 29 122.3601 119.7618 99.8225 117.6994 86.7499 87.3598 119.5747 115.7786 112.3733 94.0944 116.3411 111.0752 116.1881 111.0339 107.6825 98.0816 108.8986 114.071 112.0812 116.0012 107.449 112.1673 111.5287 117.7709 101.828 108.1286 103.9526 99.8358 113.0241 111.8768 112.4242 111.6469 107.9766 93.2134 113.3897 113.1032 113.5147 114.0361 109.0014 107.0801 121.6471 121.5549 104.5715 112.1651 111.0824 111.7532 110.1297 107.19 100.7469 99.5343 117.063 109.853 113.5496 114.4852 99.7841 114.8464 111.4212 110.5655 113.5722 106.7751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 13 13 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 1 15 15 15 16 16 16 1 1 1 14 14 14 16 16 16 1 1 14 14 15 15 13 13 13 18 18 18 19 19 19 13 13 13 21 21 21 22 22 22 13 13 13 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 17 17 17 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 3 11 12 3 11 12 3 11 12 14 15 16 14 15 16 14 15 16 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 23 24 23 24 20 25 26 20 25 26 20 25 26 17 23 27 17 23 27 17 23 27 20 28 29 20 28 29 15 23 27 15 23 27 15 23 27 16 28 29 16 28 29 16 28 29 104.6092 -12.1303 -132.1343 -70.4194 172.841 52.8371 -163.0072 80.2532 -39.7507 77.3076 -169.198 -49.1531 -160.3997 -46.9053 73.1397 -42.4501 71.0443 -168.9107 130.6844 -107.3673 16.2771 -89.8421 32.1062 155.7506 -20.5168 93.7282 -142.3609 -142.5859 -28.3409 95.57 93.9254 -151.8295 -27.9187 161.0296 -79.3441 42.7968 41.6775 161.3037 -76.5554 -67.4568 52.1695 174.3104 179.1844 61.8183 -62.9451 -61.0124 -178.3784 56.8582 51.2963 -66.0697 169.1668 -149.441 64.2059 82.1617 -64.1914 -25.5111 -171.8642 -5.9233 115.3674 -124.6941 -125.9875 -4.6967 115.2418 112.4799 -126.2294 -6.2909 55.009 -57.4728 178.6268 172.2701 59.7882 -64.1121 -62.079 -174.5609 61.5388 -11.381 106.8269 -131.6177 135.0098 -106.7822 14.7731 -31.4237 72.9224 -157.431 -152.9863 -48.6402 81.0064 87.9909 -167.663 -38.0164 43.9474 -77.3922 162.6061 -61.222 177.4383 57.4367 169.6391 48.2994 -71.7022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.42304 0.00128 0.00212 0.00360 0.00504 0.01052 0.01121 0.01484 0.01895 0.02069 0.02174 0.02462 0.03011 0.03227 0.03353 0.03773 0.03931 0.03982 0.04088 0.04251 0.04332 0.04347 0.04463 0.04548 0.04596 0.04923 0.05096 0.05240 0.05545 0.05682 0.05749 0.05827 0.06024 0.06205 0.06439 0.06826 0.07128 0.07370 0.08150 0.08278 0.08624 0.08897 0.10142 0.10361 0.11188 0.11837 0.13635 0.17434 0.17998 0.19247 0.20427 0.21480 0.21535 0.21970 0.23058 0.23403 0.24337 0.26614 0.27943 0.28609 0.31315 0.32534 0.33129 0.33638 0.33707 0.33767 0.33898 0.33957 0.34013 0.34155 0.34173 0.34199 0.34321 0.34474 0.34767 0.35216 0.35293 0.35865 0.36064 0.36484 0.42127 R4 A10 A16 A11 D2 1 -0.52195 0.43092 0.39544 -0.17912 -0.17661 A18 R8 D6 D1 A13 Angle between quadratic step and forces= 64.45 degrees. 1 2 0.00000511 0.00000000 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.90605 2.06011 2.06613 3.73394 2.86366 2.07235 2.07311 2.89094 2.08186 2.08064 2.08010 2.08074 2.89982 2.89771 2.73331 2.96449 2.07788 2.08672 2.89569 2.08082 2.08149 2.86505 2.06801 2.93979 2.08034 2.07946 2.92844 2.07905 2.09216 2.08320 2.13559 2.09024 1.74223 2.05424 1.51407 1.52472 2.08697 2.02072 1.96128 1.64226 2.03054 1.93863 2.02787 1.93791 1.87941 1.71185 1.90064 1.99091 1.95619 2.02460 1.87534 1.95769 1.94654 2.05549 1.77723 1.88720 1.81432 1.74246 1.97264 1.95262 1.96217 1.94861 1.88455 1.62688 1.97902 1.97402 1.98121 1.99030 1.90243 1.86890 2.12314 2.12153 1.82512 1.95765 1.93875 1.95046 1.92213 1.87082 1.75837 1.73720 2.04314 1.91730 1.98181 1.99814 1.74156 2.00445 1.94467 1.92973 1.98221 1.86358 1.82578 -0.21171 -2.30618 -1.22905 3.01664 0.92218 -2.84501 1.40068 -0.69378 1.34927 -2.95306 -0.85788 -2.79950 -0.81865 1.27653 -0.74089 1.23996 -2.94805 2.28087 -1.87391 0.28409 -1.56804 0.56036 2.71836 -0.35809 1.63587 -2.48467 -2.48859 -0.49464 1.66801 1.63931 -2.64993 -0.48727 2.81050 -1.38482 0.74694 0.72741 2.81528 -1.33614 -1.17734 0.91053 3.04229 3.12736 1.07893 -1.09860 -1.06487 -3.11329 0.99236 0.89529 -1.15313 2.95252 -2.60824 1.12060 1.43399 -1.12035 -0.44525 -2.99960 -0.10338 2.01354 -2.17632 -2.19890 -0.08197 2.01135 1.96314 -2.20312 -0.10980 0.96009 -1.00309 3.11763 3.00668 1.04350 -1.11897 -1.08348 -3.04666 1.07406 -0.19864 1.86448 -2.29716 2.35637 -1.86370 0.25784 -0.54845 1.27274 -2.74769 -2.67011 -0.84893 1.41383 1.53573 -2.92627 -0.66351 0.76703 -1.35075 2.83801 -1.06853 3.09688 1.00246 2.96076 0.84298 -1.25144 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.90605 2.06011 2.06613 3.73394 2.86366 2.07235 2.07311 2.89094 2.08186 2.08065 2.08010 2.08074 2.89982 2.89771 2.73331 2.96449 2.07788 2.08672 2.89569 2.08082 2.08149 2.86505 2.06801 2.93979 2.08034 2.07946 2.92844 2.07905 2.09216 2.08320 2.13559 2.09024 1.74223 2.05424 1.51407 1.52472 2.08697 2.02072 1.96128 1.64226 2.03054 1.93863 2.02787 1.93791 1.87941 1.71185 1.90064 1.99091 1.95619 2.02460 1.87534 1.95769 1.94654 2.05549 1.77723 1.88720 1.81432 1.74246 1.97264 1.95262 1.96217 1.94861 1.88455 1.62688 1.97902 1.97402 1.98121 1.99030 1.90243 1.86890 2.12314 2.12153 1.82512 1.95765 1.93875 1.95046 1.92213 1.87082 1.75836 1.73720 2.04314 1.91730 1.98181 1.99814 1.74156 2.00445 1.94467 1.92973 1.98221 1.86358 1.82577 -0.21172 -2.30618 -1.22905 3.01664 0.92218 -2.84502 1.40068 -0.69378 1.34927 -2.95307 -0.85789 -2.79951 -0.81866 1.27652 -0.74090 1.23995 -2.94805 2.28087 -1.87391 0.28409 -1.56804 0.56036 2.71836 -0.35809 1.63587 -2.48467 -2.48859 -0.49464 1.66801 1.63931 -2.64993 -0.48727 2.81050 -1.38482 0.74695 0.72741 2.81528 -1.33614 -1.17734 0.91053 3.04229 3.12735 1.07893 -1.09860 -1.06487 -3.11329 0.99236 0.89529 -1.15314 2.95252 -2.60824 1.12061 1.43399 -1.12035 -0.44525 -2.99960 -0.10338 2.01354 -2.17632 -2.19890 -0.08197 2.01135 1.96314 -2.20312 -0.10980 0.96009 -1.00309 3.11763 3.00668 1.04350 -1.11897 -1.08348 -3.04666 1.07406 -0.19864 1.86448 -2.29716 2.35637 -1.86370 0.25784 -0.54845 1.27274 -2.74769 -2.67011 -0.84893 1.41383 1.53573 -2.92627 -0.66351 0.76703 -1.35075 2.83801 -1.06853 3.09688 1.00246 2.96076 0.84299 -1.25144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000025 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.238853e-12 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 1 1 1 1 2 2 2 3 3 3 4 4 13 13 13 14 14 14 15 15 15 16 16 17 17 17 20 20 23 23 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 20 25 26 23 27 28 29 1.5378 1.0902 1.0933 1.9759 1.5154 1.0966 1.097 1.5298 1.1017 1.101 1.1007 1.1011 1.5345 1.5334 1.4464 1.5687 1.0996 1.1042 1.5323 1.1011 1.1015 1.5161 1.0943 1.5557 1.1009 1.1004 1.5497 1.1002 1.1071 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 23 14 14 14 20 20 25 15 15 15 17 17 23 16 16 16 20 20 28 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 20 25 26 25 26 26 17 23 27 23 27 27 20 28 29 28 29 29 122.3601 119.7618 99.8225 117.6994 86.7499 87.3598 119.5747 115.7786 112.3733 94.0944 116.3411 111.0752 116.1881 111.0339 107.6825 98.0816 108.8986 114.071 112.0812 116.0012 107.449 112.1673 111.5287 117.7709 101.828 108.1286 103.9526 99.8358 113.0241 111.8768 112.4242 111.6469 107.9766 93.2134 113.3897 113.1032 113.5147 114.0361 109.0014 107.0801 121.6471 121.5549 104.5715 112.1651 111.0824 111.7532 110.1297 107.19 100.7469 99.5343 117.063 109.853 113.5496 114.4852 99.7841 114.8464 111.4212 110.5655 113.5722 106.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 13 13 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 1 15 15 15 16 16 16 1 1 1 14 14 14 16 16 16 1 1 14 14 15 15 13 13 13 18 18 18 19 19 19 13 13 13 21 21 21 22 22 22 13 13 13 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 17 17 17 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 3 11 12 3 11 12 3 11 12 14 15 16 14 15 16 14 15 16 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 23 24 23 24 20 25 26 20 25 26 20 25 26 17 23 27 17 23 27 17 23 27 20 28 29 20 28 29 15 23 27 15 23 27 15 23 27 16 28 29 16 28 29 16 28 104.6092 -12.1303 -132.1343 -70.4194 172.841 52.8371 -163.0072 80.2532 -39.7507 77.3076 -169.198 -49.1531 -160.3997 -46.9053 73.1397 -42.4501 71.0443 -168.9107 130.6844 -107.3673 16.2771 -89.8421 32.1062 155.7506 -20.5168 93.7282 -142.3609 -142.5859 -28.3409 95.57 93.9254 -151.8295 -27.9187 161.0296 -79.3441 42.7968 41.6775 161.3037 -76.5554 -67.4568 52.1695 174.3104 179.1844 61.8183 -62.9451 -61.0124 -178.3784 56.8582 51.2963 -66.0697 169.1668 -149.441 64.2059 82.1617 -64.1914 -25.5111 -171.8642 -5.9233 115.3674 -124.6941 -125.9875 -4.6967 115.2418 112.4799 -126.2294 -6.2909 55.009 -57.4728 178.6268 172.2701 59.7882 -64.1121 -62.079 -174.5609 61.5388 -11.381 106.8269 -131.6177 135.0098 -106.7822 14.7731 -31.4237 72.9224 -157.431 -152.9863 -48.6402 81.0064 87.9909 -167.663 -38.0164 43.9474 -77.3922 162.6061 -61.222 177.4383 57.4367 169.6391 48.2994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 255 A 244 A 244 401 255 42 42 638.0547647086 29 29 29 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 -0.0231391001 0.000000 1.931365 0.000000 2.316614 1.515385 0.000000 1.537817 2.228855 1.529822 0.000000 1.090162 2.290854 3.050302 2.312565 0.000000 1.093347 2.261099 2.738840 2.286818 1.868678 0.000000 2.586275 1.096641 2.267032 3.134734 2.955210 2.453693 0.000000 2.487104 1.097043 2.223931 2.777264 2.380803 3.064352 1.822633 0.000000 3.266369 2.234188 1.101671 2.245351 3.833495 3.815753 2.987632 2.540712 0.000000 2.858877 2.169933 1.101030 2.182141 3.776411 2.892639 2.469623 3.096224 1.778428 0.000000 2.161725 2.781283 2.195005 1.100744 2.489385 3.144226 3.831130 2.925584 2.479245 3.068321 0.000000 2.226773 3.182857 2.242684 1.101082 3.115739 2.675412 3.940526 3.853110 2.896579 2.456671 1.775070 0.000000 1.975918 3.907012 4.011612 2.702940 2.201921 2.213737 4.476414 4.366604 4.902109 4.386041 3.027855 2.681894 0.000000 2.923539 4.695662 4.536877 3.362476 3.511970 2.682285 5.084269 5.403915 5.488282 4.552887 3.955406 2.873769 1.534518 0.000000 2.911926 4.704464 5.195690 4.052461 2.689342 2.899461 5.081122 5.033219 6.125024 5.579800 4.321732 4.182283 1.533404 2.381323 0.000000 2.942722 4.754882 4.642685 3.142953 2.951693 3.511621 5.526582 5.013288 5.314606 5.171113 2.993701 3.020716 1.446404 2.414135 2.347973 0.000000 4.192803 6.062270 6.037485 4.773848 4.494175 3.978538 6.431293 6.658903 6.970210 6.113570 5.181119 4.315914 2.374474 1.568740 2.378483 2.779119 0.000000 3.321509 4.939531 4.431937 3.245504 4.063051 3.223608 5.419459 5.689396 5.271946 4.361533 3.813998 2.441446 2.209900 1.099565 3.368575 2.652867 2.232930 0.000000 2.981765 4.505874 4.464026 3.603034 3.687745 2.344172 4.661347 5.345575 5.502995 4.283680 4.415301 3.202718 2.199289 1.104245 2.774222 3.388780 2.226729 1.782657 0.000000 4.103532 6.005767 6.237298 4.909142 4.011715 4.123912 6.455112 6.368018 7.121792 6.560040 5.079727 4.747580 2.227733 2.471646 1.532333 2.344911 1.555672 3.280380 3.179152 0.000000 3.148284 4.748674 5.432965 4.351084 2.533519 3.360862 5.175421 4.837681 6.272440 5.987284 4.420334 4.703129 2.214584 3.396079 1.101124 2.687014 3.395478 4.306065 3.794494 2.215157 0.000000 3.154490 4.751407 5.385696 4.468217 3.053232 2.763382 4.887551 5.193684 6.401354 5.617890 4.943416 4.608780 2.211352 2.611035 1.101478 3.338690 2.658154 3.699060 2.554068 2.221766 1.793188 0.000000 4.174926 6.042614 6.096531 4.625748 3.987993 4.569188 6.720771 6.246576 6.804475 6.593429 4.472802 4.479459 2.383037 3.043614 2.352903 1.516120 2.541459 3.481993 4.019824 1.549666 2.601468 3.378696 0.000000 3.340360 4.967098 4.526777 3.004067 3.539708 3.997573 5.833793 5.245521 5.045852 5.036909 2.709496 2.667552 2.225015 2.837601 3.397211 1.094345 3.381549 2.628502 3.838931 3.278517 3.757745 4.322559 2.287517 0.000000 4.963335 6.832013 6.612432 5.275872 5.309523 4.853625 7.281826 7.426366 7.466173 6.668734 5.588559 4.652244 3.113145 2.230683 3.333818 3.088124 1.100867 2.404963 3.008084 2.213915 4.263294 3.741955 2.720329 3.413331 0.000000 4.792337 6.564419 6.646677 5.526870 5.111226 4.349100 6.766696 7.226448 7.645824 6.603982 6.058562 5.089360 3.172642 2.216692 2.855465 3.816789 1.100401 2.942936 2.374579 2.193002 3.885230 2.720522 3.491286 4.461365 1.771673 0.000000 5.075803 6.934162 7.273354 5.978675 4.878558 5.026834 7.314656 7.252546 8.171606 7.590540 6.131088 5.843896 3.285167 3.444138 2.256653 3.361590 2.235662 4.269409 4.012518 1.100187 2.688377 2.681501 2.241676 4.284877 2.741489 2.465436 0.000000 4.626166 6.379938 6.598146 5.177936 4.181054 5.122093 7.080467 6.404834 7.244235 7.220838 4.869654 5.221104 3.084580 4.016339 2.735110 2.221472 3.511615 4.525457 4.916138 2.198305 2.525820 3.775447 1.107124 2.990467 3.752993 4.348250 2.535748 0.000000 5.042838 6.907882 6.778484 5.262952 4.971126 5.428269 7.621033 7.149877 7.429854 7.220260 5.067325 4.933024 3.215855 3.517283 3.354941 2.175933 2.813350 3.702690 4.566811 2.232273 3.692476 4.306633 1.102383 2.505838 2.538503 3.768934 2.715419 1.773547 0.000000 C11H18 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;13;14;15;16;17;20;23;5;6;7;8;9;10;11;12;18;19;21;22;24;25;26;27;28;29/rA:29nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4926,.0061,.5339;-3.3809,.0406,.9381;-3.5276,.1016,-.569;-2.091,-.3509,-.837;-1.2588,-.7502,1.2834;-1.3641,1.0553,.8134;-3.6998,.8944,1.5479;-3.6304,-.9211,1.4032;-4.3234,-.5209,-1.0082;-3.6861,1.1365,-.9098;-2.0207,-1.4395,-.9841;-1.584,.1307,-1.6875;.4299,-.0129,.0778;.8592,1.2541,-.6739;1.3069,.0545,1.3339;.9402,-1.1585,-.6428;2.4092,1.192,-.4404;.5945,1.2316,-1.7409;.4169,2.1644,-.2322;2.6109,-.0059,.5314;1.1675,-.8027,2.0108;1.1739,.9873,1.9043;2.3859,-1.3401,-.224;.6036,-1.3955,-1.6568;2.9655,1.0531,-1.3802;2.7775,2.1205,.0213;3.5514,.0431,1.1003;2.5715,-2.2022,.4455;3.0453,-1.4684,-1.0981; 2.5290962 0.6006765 0.5937550 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= 255 255 255 255 255 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -429.363709787763 -429.363709788 1 0.7783 4.240006051741e+02 -2.267376971882e+03 7.759810313113e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089397 LenY= 3221023931 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. 0.7783 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8706 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885365. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.68D+02 5.10D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.10D+01 5.49D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.62D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.18D-03 1.17D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 5.24D-05 7.37D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 4.64D-07 5.23D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.01D-09 5.74D-06. 37 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 2.88D-11 3.68D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.18D-13 3.01D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.74D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 653 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.729 -8.450 106.202 -12.348 3.041 105.262 166.783 -8.389 123.342 -13.199 4.451 122.054 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 C C C C H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.01255 -0.27387 0.03003 -0.08805 -0.02082 -0.01574 0.00534 0.00605 -0.00273 -0.00053 0.00085 0.00073 -0.31815 0.08180 0.01355 0.21219 -0.02622 -0.00035 0.00248 -0.01433 -0.00074 -0.00024 -0.05261 -0.00877 0.00026 -0.00074 -0.00010 0.01812 0.00672 -7.05535 -153.94182 16.88250 -49.49392 -46.54034 -35.17225 11.94453 13.52016 -6.10125 -1.17794 1.90962 1.63597 -178.82853 45.97751 7.61893 119.27296 -14.73913 -0.77753 5.54503 -8.05506 -1.65687 -0.53751 -29.57016 -19.58933 0.58559 -1.65664 -0.21869 40.48612 15.02494 -2.51752 -54.93027 6.02410 -17.66066 -16.60675 -12.55033 4.26210 4.82433 -2.17708 -0.42032 0.68140 0.58376 -63.81047 16.40592 2.71862 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63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1288.1377 55.9275 96.3600 118.0347 144.6059 205.0659 222.2877 277.9201 291.2677 360.7204 405.6532 485.6829 569.3409 582.0219 647.3947 693.2034 716.5923 765.4760 785.4629 806.3556 819.2915 832.0391 885.7984 915.6359 926.7497 931.6579 952.1402 964.0128 972.6839 979.7138 993.1224 997.1176 1038.1840 1041.4845 1046.6508 1059.3821 1084.1729 1108.3790 1124.5134 1137.2531 1167.7972 1172.0781 1198.7633 1231.1813 1242.9594 1245.3273 1255.4455 1270.2007 1279.6911 1304.6384 1312.7215 1314.9313 1324.9789 1331.0601 1358.8183 1411.9780 1446.4884 1451.4797 1459.2718 1465.8658 1476.1913 1490.7690 1498.2104 3012.3511 3039.4781 3062.7821 3068.3889 3072.9337 3074.3998 3092.4290 3110.0208 3111.2560 3119.5651 3124.2868 3128.7084 3133.1364 3137.9662 3139.2002 3190.5472 3208.7048 3261.8665 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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)|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) 0 1-A -429.3637098 0.778263 0. 0.142725 2.589E-9 1.136E-6 0.2616207 0.2722221 -0.6386456,0.2104843,0.4281613,0.1259963,0.1850109,0.0629738 C01 [X(C11H18)] 0.104791 0.1441482 -0.0287995 -0.5881687 -0.0728211 -0.0299889 0.011051 0.0280432 0.0121625 0.1834316 0.0058442 -0.0474491 0.1573872 0.0038979 -0.0392759 0.0592068 0.1318233 -0.010011 0.2367287 -0.0108135 -0.0058458 0.0716189 0.0622168 0.0513092 -0.0302595 0.1094321 0.0029618 0.1634438 0.0036603 0.0357968 0.1653788 -0.0087998 -0.0224348 0.0466638 0.074523 -0.0064831 -0.143035 -0.0461766 0.1328999 0.1763086 0.02207 -0.0489999 0.0278023 0.020646 0.0228397 -0.0816821 0.004068 -0.011644 0.1858094 -0.0161517 -0.0465189 -0.045677 -0.0502667 -0.0316449 -0.0836886 -0.0228739 0.012384 -0.1556692 0.0546973 0.0849607 0.0397738 -0.0409711 -0.0899487 0.0252834 -0.045712 -0.0384273 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