Gaussian 16 GINC-G3NODEN3 G1FRANK Title Card Required EM64L-G16RevB.01 30-Oct-2023 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 38 38 (5D, 7F) TZVP RB3LYP TZVP FOpt #p opt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) tzvp 200.9449 0 1 AuxInfo=1/0/N:4,1,21,22,14,16,15,18,7,33,11,12,10,36,37,38/E:(3,4)(5,6,7,8)(11,12)(15,16)/CRV:15.1,16.1/rA:38nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHNO1O1/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14s16;s15s18;s15;s15;s16;s16;s18;s18;s21;s21;s22;s22;s1;s33;s33;s33;s36;s36;/rC:.8727,.619,.1103;1.3456,-.3465,.3177;1.0408,.8231,-.9549;-.6306,.5286,.3738;-1.0945,1.5007,.1723;-.7965,.3343,1.4395;-1.3343,-.5509,-.4533;-1.1676,-.3719,-1.5279;-.853,-1.5276,-.2875;-2.8763,-.7593,-.2665;-3.6697,-1.8843,-1.0319;-3.8267,.0511,.6915;-3.0318,-2.457,-1.7154;-4.2017,-2.8764,.0408;-4.7739,-1.2058,-1.8863;-4.3495,-.9544,1.7577;-3.3117,.8526,1.2306;-4.9376,.7134,-.1686;-3.3377,-3.4031,.464;-4.8163,-3.6465,-.44;-4.9942,-2.2329,1.1931;-5.6894,-.2354,-1.1193;-5.3854,-1.9708,-2.3792;-4.2774,-.6529,-2.6933;-5.0609,-.4489,2.4212;-3.5006,-1.2412,2.3903;-4.4668,1.5035,-.7661;-5.6576,1.2202,.4847;-5.0987,-2.9632,2.0019;-6.0097,-2.0157,.8639;-6.2559,.3625,-1.8404;-6.4349,-.8002,-.5604;1.5683,1.6931,.9397;1.0803,2.6625,.7513;1.4289,1.473,2.0027;3.0127,1.7114,.6717;3.631,2.6496,1.4379;3.2442,2.0516,-.6246; g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/2883072.1.iqtc04.q/Gau-32191.inp" -scrdir="/scratch/2883072.1.iqtc04.q/" mem=13000MB nprocshared=6 #p opt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,87=11/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 1 1 12 1 1 12 1 1 11 12 12 1 12 12 12 1 12 1 1 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 14 16 16 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 0 1 1 0 1 1 0 1 1 3 0 0 1 0 0 0 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 2 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 4 7 7 7 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 18 18 18 21 21 22 22 33 33 33 36 36 2 3 4 33 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 21 25 26 22 27 28 29 30 31 32 34 35 36 37 38 1.0949 1.0975 1.5289 1.525 1.0958 1.096 1.5312 1.1022 1.1014 1.5672 1.5751 1.5741 1.0964 1.555 1.5523 1.556 1.0945 1.5533 1.0968 1.0963 1.5395 1.5389 1.0964 1.0969 1.5392 1.0963 1.0968 1.5392 1.0968 1.0964 1.0947 1.0894 1.0948 1.0895 1.1015 1.0944 1.4692 1.36 1.36 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 7 7 11 10 10 10 13 13 14 10 10 10 16 16 17 11 11 11 19 19 20 11 11 11 22 22 23 12 12 12 21 21 25 12 12 12 22 22 27 14 14 14 16 16 29 15 15 15 18 18 31 1 1 1 34 34 35 33 33 37 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 33 33 33 33 33 33 36 36 36 3 4 33 4 33 33 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 21 25 26 25 26 26 22 27 28 27 28 28 16 29 30 29 30 30 18 31 32 31 32 32 34 35 36 35 36 36 37 38 38 106.365 109.8717 108.7269 109.1986 109.0857 113.3527 109.3996 109.0815 113.6086 105.7777 109.3646 109.3119 110.0414 110.0647 118.7894 102.9844 106.6528 107.1015 122.1864 126.736 111.0605 112.5178 107.025 108.2781 107.2015 107.4053 114.5313 106.6917 113.1211 108.3181 107.0831 114.4975 107.2783 107.6416 109.7232 115.1984 105.8762 108.5074 109.464 115.1155 109.8302 107.6492 109.4068 108.5482 105.8669 115.2247 109.5619 107.7073 109.4615 108.5744 105.884 115.3769 107.568 109.6829 108.4977 109.4046 105.8666 113.9617 108.8597 109.6965 108.8492 109.6134 105.5101 113.9529 108.8986 109.6237 108.8438 109.6882 105.4821 108.9542 109.179 110.9783 106.6581 113.1635 107.7509 110.6583 110.1375 106.6808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 2 2 3 3 3 33 33 33 2 2 2 3 3 3 4 4 4 1 1 1 5 5 5 6 6 6 4 4 8 8 9 9 7 7 7 12 12 12 7 7 7 11 11 11 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 10 10 10 17 17 17 18 18 18 10 10 10 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 23 23 23 24 24 24 12 12 12 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 1 1 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 33 33 33 33 33 33 4 4 4 4 4 4 4 4 4 33 33 33 33 33 33 33 33 33 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 36 36 36 36 36 36 5 6 7 5 6 7 5 6 7 34 35 36 34 35 36 34 35 36 8 9 10 8 9 10 8 9 10 11 12 11 12 11 12 13 14 15 13 14 15 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 21 25 26 21 25 26 21 25 26 22 27 28 22 27 28 22 27 28 16 29 30 16 29 30 16 29 30 18 31 32 18 31 32 18 31 32 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 37 38 37 38 37 38 179.5064 64.2388 -57.9758 -64.1922 -179.4598 58.3256 57.6428 -57.6248 -179.8395 -178.7161 -62.5891 56.0361 65.6826 -178.1904 -59.5653 -56.2154 59.9116 178.5367 -57.4183 55.4032 179.316 65.1187 177.9402 -58.1469 -179.5053 -66.6838 57.2291 -177.4668 0.8902 57.6071 -124.0359 -52.1114 126.2456 -2.0535 115.4472 -120.6055 179.3575 -63.1419 60.8055 -115.1644 2.3193 121.106 63.3456 -179.1707 -60.384 -68.7603 176.4706 52.4219 52.1751 -62.594 173.3573 171.2199 56.4509 -67.5978 -52.2739 -176.2706 68.912 -174.0239 61.9794 -52.8381 67.0459 -56.9508 -171.7683 -53.0901 -177.0248 68.2446 -174.491 61.5744 -53.1563 66.7258 -57.2089 -171.9396 51.5775 -69.6546 175.6482 -67.3265 171.4414 56.7442 174.0004 52.7683 -61.9289 -44.1622 -165.8586 79.1537 76.5488 -45.1476 -160.1354 -168.3471 69.9565 -45.0312 44.488 166.2001 -78.8637 168.7076 -69.5803 45.3559 -76.2076 45.5044 160.4406 44.5791 166.2813 -78.7819 168.5667 -69.7311 45.2057 -76.2846 45.4176 160.3544 -44.1647 -165.907 79.152 76.5633 -45.1791 -160.12 -168.3811 69.8766 -45.0644 -178.546 63.7441 58.6053 -59.1046 -59.0625 -176.7723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 436 RedAO= T EigKep= 6.64D-05 NBF= 436 NBsUse= 436 1.00D-06 EigRej= -1.00D+00 NBFU= 436 Berny optimization. local minimum Step number 33 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00149 0.00233 0.00351 0.00392 0.00430 0.00469 0.00600 0.00620 0.00899 0.01965 0.02060 0.02313 0.02586 0.03040 0.03514 0.03590 0.03866 0.03947 0.04063 0.04271 0.04447 0.04457 0.04656 0.04660 0.04750 0.04790 0.04838 0.04886 0.05054 0.05070 0.05106 0.05112 0.05272 0.05363 0.07157 0.07300 0.07577 0.07752 0.08019 0.08147 0.08419 0.08535 0.08542 0.08709 0.08727 0.08752 0.08764 0.08912 0.09457 0.10069 0.10370 0.12049 0.12223 0.12290 0.12473 0.12484 0.13274 0.14618 0.16275 0.19178 0.19500 0.20804 0.21840 0.22103 0.23346 0.24339 0.24663 0.24790 0.24828 0.25401 0.25432 0.26136 0.26298 0.27097 0.27870 0.28094 0.28271 0.28452 0.29281 0.29457 0.29754 0.31775 0.33290 0.33463 0.33508 0.34019 0.34021 0.34035 0.34036 0.34043 0.34085 0.34086 0.34089 0.34097 0.34101 0.34139 0.34178 0.34270 0.34275 0.34290 0.34452 0.34826 0.34909 0.36061 0.38725 0.56393 0.76580 -5.48858768e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.06787 2.06406 2.89134 2.88125 2.06955 2.06953 2.89236 2.08135 2.08035 2.96455 2.97384 2.97286 2.07166 2.93815 2.93505 2.93999 2.06883 2.93709 2.07275 2.07135 2.90888 2.90792 2.07141 2.07284 2.90830 2.07135 2.07289 2.90872 2.07268 2.07149 2.06850 2.05848 2.06852 2.05865 2.05883 2.05363 2.85302 2.31306 2.31281 1.87420 1.91698 1.90505 1.91984 1.90244 1.94391 1.90608 1.91007 1.96956 1.85133 1.91196 1.91110 1.92051 1.92225 2.06725 1.80180 1.86212 1.87050 2.12952 2.21262 1.94099 1.96495 1.87319 1.88319 1.87199 1.87387 1.99903 1.86688 1.97703 1.88423 1.86904 1.99848 1.87119 1.87876 1.91451 2.01087 1.84768 1.89400 1.91067 2.00887 1.91562 1.87949 1.91001 1.89499 1.84770 2.01100 1.91190 1.88011 1.91070 1.89497 1.84790 2.01352 1.87803 1.91305 1.89375 1.91015 1.84783 1.98903 1.89994 1.91482 1.89960 1.91306 1.84147 1.98908 1.90053 1.91351 1.89912 1.91443 1.84121 1.94656 1.96333 1.92423 1.92821 1.84285 1.85251 2.06132 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1.87803 1.91305 1.89375 1.91015 1.84783 1.98903 1.89994 1.91481 1.89960 1.91306 1.84146 1.98908 1.90053 1.91351 1.89912 1.91443 1.84121 1.94655 1.96332 1.92424 1.92819 1.84286 1.85251 2.06132 2.04438 2.17731 3.12566 1.10607 -1.02660 -1.09827 -3.11787 1.03265 1.01303 -1.00656 -3.13923 3.06773 -1.03771 1.02630 1.02557 -3.07987 -1.01586 -1.09587 1.08187 -3.13731 -0.98782 0.98719 -3.13526 1.13979 3.11481 -1.00765 -3.11990 -1.14489 1.01584 -3.11167 0.01692 0.99517 -2.15943 -0.92555 2.20303 -0.01629 2.03963 -2.08093 3.13648 -1.09079 1.07184 -2.03476 0.02042 2.08960 1.09500 -3.13300 -1.06382 -1.20543 3.07514 0.91007 0.91006 -1.09256 3.02556 2.98762 0.98500 -1.18007 -0.91547 -3.07905 1.20052 -3.03760 1.08200 -0.92161 1.16908 -0.99451 -2.99812 -0.92301 -3.08610 1.19482 -3.04769 1.07240 -0.92986 1.16367 -0.99942 -3.00168 0.90173 -1.21465 3.06689 -1.17525 2.99156 0.98992 3.03733 0.92095 -1.08069 -0.77074 -2.89451 1.38167 1.33647 -0.78730 -2.79430 -2.93782 1.22159 -0.78541 0.77744 2.90107 -1.37580 2.94398 -1.21557 0.79074 -1.33011 0.79353 2.79984 0.77878 2.90275 -1.37458 2.94251 -1.21671 0.78915 -1.33098 0.79298 2.79884 -0.77097 -2.89538 1.38177 1.33688 -0.78753 -2.79356 -2.93765 1.22112 -0.78491 -1.94969 1.17253 2.22865 -0.93232 0.18116 -2.97980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000598 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.578014e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 4 7 7 7 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 18 18 18 21 21 22 22 33 33 33 36 36 2 3 4 33 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 21 25 26 22 27 28 29 30 31 32 34 35 36 37 38 1.0943 1.0923 1.53 1.5247 1.0952 1.0952 1.5306 1.1014 1.1009 1.5688 1.5737 1.5732 1.0963 1.5548 1.5532 1.5558 1.0948 1.5542 1.0968 1.0961 1.5393 1.5388 1.0961 1.0969 1.539 1.0961 1.0969 1.5392 1.0968 1.0962 1.0946 1.0893 1.0946 1.0894 1.0895 1.0867 1.5098 1.224 1.2239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 7 7 11 10 10 10 13 13 14 10 10 10 16 16 17 11 11 11 19 19 20 11 11 11 22 22 23 12 12 12 21 21 25 12 12 12 22 22 27 14 14 14 16 16 29 15 15 15 18 18 31 1 1 1 34 34 35 33 33 37 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 33 33 33 33 33 33 36 36 36 3 4 33 4 33 33 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 21 25 26 25 26 26 22 27 28 27 28 28 16 29 30 29 30 30 18 31 32 31 32 32 34 35 36 35 36 36 37 38 38 107.3835 109.8346 109.1513 109.9986 109.002 111.3777 109.2102 109.4387 112.8473 106.0735 109.547 109.4981 110.0372 110.1367 118.4447 103.2353 106.6914 107.1718 122.0124 126.7737 111.2103 112.5836 107.3257 107.8988 107.2571 107.3648 114.5362 106.9643 113.2755 107.9586 107.0881 114.5045 107.2111 107.6452 109.6933 115.2142 105.8643 108.5184 109.4735 115.0997 109.757 107.6868 109.4355 108.5747 105.8656 115.2217 109.5438 107.7226 109.475 108.5736 105.8768 115.366 107.603 109.6097 108.504 109.4435 105.8727 113.9631 108.8586 109.7109 108.839 109.6104 105.5082 113.9661 108.8926 109.636 108.8116 109.6888 105.4937 111.5296 112.4907 110.25 110.4781 105.5876 106.141 118.1052 117.1336 124.7509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2 2 2 3 3 3 33 33 33 2 2 2 3 3 3 4 4 4 1 1 1 5 5 5 6 6 6 4 4 8 8 9 9 7 7 7 12 12 12 7 7 7 11 11 11 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 10 10 10 17 17 17 18 18 18 10 10 10 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 23 23 23 24 24 24 12 12 12 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 1 1 34 34 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 33 33 33 33 33 4 4 4 4 4 4 4 4 4 33 33 33 33 33 33 33 33 33 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 36 36 36 36 36 5 6 7 5 6 7 5 6 7 34 35 36 34 35 36 34 35 36 8 9 10 8 9 10 8 9 10 11 12 11 12 11 12 13 14 15 13 14 15 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 21 25 26 21 25 26 21 25 26 22 27 28 22 27 28 22 27 28 16 29 30 16 29 30 16 29 30 18 31 32 18 31 32 18 31 32 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 37 38 37 38 37 179.0884 63.374 -58.8195 -62.9251 -178.6396 59.167 58.0429 -57.6716 -179.865 175.77 -59.453 58.8054 58.7635 -176.4595 -58.201 -62.7859 61.9911 -179.7504 -56.5904 56.5694 -179.6328 65.3121 178.4719 -57.7303 -178.7505 -65.5907 58.2071 -178.2919 0.9599 57.0106 -123.7376 -53.0388 126.2129 -0.9362 116.8593 -119.2312 179.7067 -62.4978 61.4117 -116.5785 1.1736 119.7304 62.7409 -179.507 -60.9502 -69.0676 176.1908 52.1418 52.1409 -62.6007 173.3502 171.1764 56.4348 -67.6143 -52.4545 -176.4185 68.7829 -174.0438 61.9921 -52.8064 66.9812 -56.9828 -171.7814 -52.8872 -176.8232 68.4558 -174.6219 61.4422 -53.2789 66.6714 -57.2645 -171.9856 51.6626 -69.5966 175.7177 -67.3382 171.4026 56.7168 174.0245 52.7653 -61.9204 -44.1593 -165.8427 79.1646 76.575 -45.1084 -160.1011 -168.3239 69.9927 -45.0 44.5454 166.2206 -78.826 168.6788 -69.646 45.3074 -76.208 45.4671 160.4206 44.6226 166.3169 -78.7559 168.5948 -69.711 45.2162 -76.2582 45.4361 160.3633 -44.1721 -165.8921 79.1706 76.5985 -45.1214 -160.0587 -168.3143 69.9658 -44.9715 -111.712 67.1777 127.6899 -53.4204 10.377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0386420079 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9449 AuxInfo=1/0/N:4,1,21,22,14,16,15,18,7,33,11,12,10,36,37,38/E:(3,4)(5,6,7,8)(11,12)(15,16)/CRV:15.1,16.1/rA:38nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHNO1O1/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14s16;s15s18;s15;s15;s16;s16;s18;s18;s21;s21;s22;s22;s1;s33;s33;s33;s36;s36;/rC:.8727,.619,.1103;1.3456,-.3465,.3177;1.0408,.8231,-.9549;-.6306,.5286,.3738;-1.0945,1.5007,.1723;-.7965,.3343,1.4395;-1.3343,-.5509,-.4533;-1.1676,-.3719,-1.528;-.853,-1.5276,-.2875;-2.8763,-.7593,-.2665;-3.6697,-1.8843,-1.0319;-3.8267,.0511,.6915;-3.0318,-2.457,-1.7154;-4.2017,-2.8764,.0408;-4.7739,-1.2058,-1.8863;-4.3495,-.9544,1.7577;-3.3117,.8525,1.2306;-4.9376,.7134,-.1686;-3.3377,-3.4031,.464;-4.8163,-3.6465,-.44;-4.9942,-2.2329,1.1931;-5.6894,-.2354,-1.1193;-5.3854,-1.9708,-2.3792;-4.2774,-.6529,-2.6933;-5.0609,-.4489,2.4212;-3.5006,-1.2412,2.3903;-4.4668,1.5035,-.7661;-5.6576,1.2202,.4847;-5.0986,-2.9632,2.0019;-6.0097,-2.0157,.8639;-6.2559,.3625,-1.8404;-6.4349,-.8001,-.5604;1.5683,1.6931,.9397;1.0803,2.6625,.7513;1.4289,1.473,2.0027;3.0127,1.7114,.6717;3.631,2.6496,1.4379;3.2442,2.0516,-.6245; 0.000000 1.094860 0.000000 1.097534 1.755119 0.000000 1.528885 2.161986 2.155382 0.000000 2.156659 3.063850 2.507848 1.095786 0.000000 2.152717 2.512078 3.057449 1.095968 1.747850 0.000000 2.560661 2.796068 2.789375 1.531158 2.158206 2.157666 0.000000 2.797980 3.118255 2.575602 2.171600 2.530416 3.072865 1.102154 0.000000 2.782844 2.568123 3.091608 2.171370 3.072556 2.540229 1.101449 1.724371 0.000000 4.012052 4.282057 4.280372 2.666792 2.911180 2.903807 1.567185 2.158886 2.164364 0.000000 5.310762 5.416585 5.433650 4.127234 4.420403 4.391544 2.750789 2.965367 2.935145 1.575109 0.000000 4.769131 5.200981 5.196081 3.247153 3.136209 3.133961 2.808012 3.489343 3.506228 1.574104 2.596289 0.000000 5.295254 5.267752 5.284269 4.363963 4.793764 4.768824 2.847415 2.803173 2.765801 2.237357 1.096390 3.565933 0.000000 6.162155 6.103249 6.493210 4.945499 5.369490 4.884771 3.724813 4.235432 3.624998 2.516628 1.555044 3.022367 2.151428 0.000000 6.261056 6.560860 6.228580 5.028270 5.010152 5.408647 3.783348 3.718748 4.246595 2.534625 1.552310 3.020359 2.151729 2.613866 0.000000 5.697434 5.905679 6.290711 4.236124 4.374449 3.792855 3.760662 4.610734 4.091067 2.511122 3.018115 1.555952 4.007083 2.581503 3.677285 0.000000 4.338148 4.895096 4.870551 2.833344 2.540941 2.576574 2.952182 3.702181 3.743706 2.242531 3.568948 1.094548 4.439651 4.014107 4.011244 2.149326 0.000000 5.817771 6.390486 6.030897 4.344962 3.937731 4.458536 3.829248 4.151887 4.660485 2.535209 3.016724 1.553255 4.009495 3.670443 2.580803 2.614928 2.149547 0.000000 5.833472 5.594392 6.248619 4.774386 5.400397 4.623605 3.604176 4.226697 3.202436 2.781417 2.157549 3.496072 2.395487 1.096830 3.523522 2.948535 4.324228 4.461544 0.000000 7.131746 7.030869 7.385683 5.967737 6.381270 5.961418 4.659124 5.021880 4.496719 3.482781 2.184185 3.991496 2.495207 1.096293 2.837408 3.506477 5.029509 4.369995 1.750079 0.000000 6.612638 6.672221 7.097550 5.228664 5.494555 4.926739 4.351439 5.050768 4.454140 2.964410 2.612815 2.613732 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3.560150 3.014490 3.011156 3.964273 2.165045 3.121972 2.163743 3.954785 3.108568 3.037230 2.404959 1.089396 2.684197 3.302932 4.184621 2.404256 3.037366 4.174001 3.277038 1.738670 0.000000 7.395179 7.933694 7.364697 6.047708 5.655732 6.369020 5.194327 5.150504 5.930930 3.893290 3.519988 3.522660 4.284935 4.271967 2.158245 4.279626 4.282471 2.157792 5.292131 4.483983 4.186927 1.094757 2.547988 2.381788 4.499785 5.297440 2.378460 2.549473 5.211827 3.609656 0.000000 7.474253 7.842990 7.660053 6.027268 5.860938 6.089174 5.107785 5.372445 5.635679 3.570928 3.007307 3.015734 3.957308 3.107975 2.163652 3.121881 3.961428 2.164727 4.173424 3.276588 2.683824 1.089509 2.404123 3.037323 3.301687 4.184621 3.036863 2.403812 3.609651 1.920093 1.738476 0.000000 1.524982 2.143920 2.150512 2.551753 2.777812 2.772787 3.924392 4.223621 4.212118 5.217615 6.642397 5.644778 6.740452 7.414955 7.524227 6.534406 4.960458 6.671953 7.089864 8.436708 7.651473 7.786700 8.531898 7.271504 7.122448 6.033942 6.274412 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3.803926 2.778060 3.485808 2.159321 4.307153 2.946701 4.462939 1.096926 2.401971 3.527213 2.900059 3.939964 2.155742 4.257521 5.180087 5.176835 1.750016 0.000000 5.427456 6.150435 5.491304 4.077734 3.449060 4.417277 3.736018 3.843103 4.722949 2.804155 3.492234 2.156326 4.319671 4.462372 2.948415 3.525735 2.397305 1.096813 5.184743 5.172069 4.252017 2.154952 3.939653 2.899409 3.785089 4.294410 0.000000 6.539332 7.159894 6.824561 5.052125 4.546234 5.030648 4.754258 5.153470 5.582975 3.490338 3.986230 2.181945 5.025519 4.369149 3.505591 2.838580 2.487600 1.096188 5.172292 5.022884 3.585442 2.166603 4.296606 3.939372 2.624847 3.787078 1.749941 0.000000 7.256052 7.211862 7.833065 5.926928 6.280758 5.493406 5.123679 5.897926 5.066355 3.870266 3.522466 3.523868 4.283378 2.157984 4.279881 2.157458 4.283385 4.272254 2.378717 2.551354 1.094601 4.186953 4.501467 5.297416 2.548880 2.380876 5.292825 4.483318 0.000000 7.417487 7.587044 7.820011 5.976943 6.073809 5.773920 5.081788 5.642511 5.325716 3.560428 3.014632 3.010471 3.964681 2.164979 3.122858 2.163425 3.953914 3.107741 3.037176 2.404862 1.089302 2.684054 3.303999 4.185410 2.404152 3.037165 4.173426 3.274940 1.738488 0.000000 7.341313 7.894506 7.301770 6.011730 5.607700 6.356687 5.171349 5.114819 5.918412 3.885088 3.520411 3.523063 4.284830 4.271689 2.157983 4.280254 4.282172 2.157311 5.292163 4.482800 4.186884 1.094613 2.548486 2.381745 4.500919 5.298055 2.377699 2.550038 5.211638 3.609560 0.000000 7.450310 7.834174 7.629112 6.011056 5.830716 6.095893 5.099302 5.351693 5.638285 3.566323 3.007384 3.016413 3.957006 3.107439 2.163641 3.122985 3.961637 2.164687 4.173165 3.275027 2.683971 1.089391 2.404285 3.037431 3.303504 4.185638 3.036732 2.403856 3.609611 1.920166 1.738402 0.000000 1.524690 2.148677 2.145269 2.523168 2.741289 2.741881 3.897862 4.195714 4.195708 5.185488 6.611433 5.605678 6.713755 7.411780 7.465099 6.528147 4.920078 6.604062 7.109790 8.431589 7.649038 7.720280 8.476853 7.195321 7.112350 6.053120 6.184835 7.189047 8.217665 8.419633 8.326351 8.462922 0.000000 2.175055 3.065880 2.491431 2.810311 2.581849 3.133080 4.232955 4.428158 4.766225 5.373238 6.847951 5.610947 7.042558 7.752827 7.500639 6.685617 4.834868 6.406675 7.594336 8.776702 7.892203 7.604086 8.552596 7.160088 7.168455 6.347304 5.852765 6.915391 8.545391 8.557962 8.097452 8.401079 1.089484 0.000000 2.184795 2.511751 3.068623 2.816932 3.133668 2.590841 4.241613 4.773577 4.441030 5.382889 6.847917 5.626696 7.040122 7.442123 7.802833 6.334854 4.863879 6.769597 7.069861 8.497434 7.527506 7.962398 8.814994 7.675924 6.841207 5.725544 6.488309 7.253873 7.978959 8.350164 8.650857 8.598076 1.086732 1.787845 0.000000 2.489477 2.710733 2.702786 3.854634 4.137154 4.141692 5.039392 5.159348 5.161692 6.464946 7.787714 7.042632 7.732546 8.622885 8.671700 7.952474 6.409192 8.021465 8.235384 9.599278 8.994522 9.060204 9.640591 8.314636 8.581631 7.433298 7.552765 8.652516 9.535162 9.798045 9.637031 9.837802 1.509755 2.085742 2.091071 0.000000 3.344867 3.247436 3.745227 4.652903 5.066125 4.711627 5.828340 6.075843 5.786347 7.234797 8.545352 7.782101 8.480753 9.225094 9.553846 8.518401 7.128534 8.889303 8.723340 10.208115 9.559796 9.948855 10.504519 9.281775 9.127838 7.869354 8.514840 9.482850 9.985545 10.432799 10.597730 10.656207 2.349192 3.051678 2.396466 1.224018 0.000000 2.959947 3.289999 2.689405 4.369415 4.522024 4.900927 5.391316 5.258031 5.581278 6.857185 8.093665 7.544397 7.949150 9.094143 8.845811 8.604738 6.977606 8.358210 8.776682 10.018438 9.581225 9.308047 9.789443 8.345767 9.271237 8.197854 7.767274 9.048599 10.210946 10.323826 9.781027 10.171623 2.337236 2.549140 3.183941 1.223887 2.168856 0.000000 1.2433556 0.1707510 0.1683418 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 442 442 442 442 442 MxSgAt= 38 MxSgA2= 38. 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. NBasis= 436 RedAO= T EigKep= 6.70D-05 NBF= 436 NBsUse= 436 1.00D-06 EigRej= -1.00D+00 NBFU= 436 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 38 MxSgA2= 38. 1 -1.73397287e+00 -8.08131553e-01 3.02902492e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 1 1 6 1 1 6 1 1 5 6 6 1 6 6 6 1 6 1 1 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 7 8 8 0.002132943 -0.004036969 -0.008426613 -0.001088980 -0.000611722 0.000053710 -0.000089797 -0.000296962 0.003621891 -0.000221621 0.002187841 0.004675368 0.000123185 0.000029672 -0.000207656 -0.000672695 -0.000029304 -0.000043929 0.002301514 -0.000470241 -0.001280670 -0.000030835 0.000107395 0.000342270 -0.000089904 0.000195056 0.000103607 -0.001335916 0.000243008 0.000505134 0.000645996 0.000079717 -0.000112660 0.000324340 -0.000056233 -0.000209070 -0.000068163 -0.000025171 -0.000006992 -0.000013428 -0.000021139 0.000207548 -0.000048653 0.000228573 -0.000115087 -0.000060793 -0.000118831 0.000102482 -0.000075777 0.000160453 0.000152211 -0.000106269 0.000120654 -0.000131255 -0.000002072 -0.000071910 0.000019295 0.000103111 0.000117519 -0.000011572 -0.000027724 -0.000000091 -0.000049066 -0.000003476 -0.000071596 0.000034142 0.000132655 0.000022078 0.000094680 -0.000037627 -0.000039028 0.000000223 0.000094715 0.000009498 -0.000080583 0.000014421 -0.000059022 0.000094313 -0.000042321 0.000011605 -0.000020096 0.000115181 -0.000056735 -0.000009826 0.000013232 0.000057268 -0.000033109 0.000070919 0.000011895 0.000030959 0.000077636 -0.000030344 0.000064965 0.000018700 0.000032167 -0.000015233 -0.047343721 -0.041327321 0.019523797 0.019323645 -0.001031038 -0.002373782 0.005004492 0.000977474 -0.001930661 0.055294531 0.203717928 -0.068549821 -0.024502506 -0.089600695 -0.004385878 -0.009928937 -0.070355452 0.058366967 0.203717928 0.024999169 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -700.788555034052 -700.788555674515 -0.000000640463 -700.788555683338 -0.000000008823 -700.788555683334 0.000000000003 -700.788555684688 -0.000000001353 -700.788555684731 -0.000000000043 -700.788555684782 -0.000000000052 -700.788555685 7 6.972002115030e+02 -3.810337563438e+03 1.322035528293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1703521076 LenY= 1703316320 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. (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT86352.200S Mon Oct 30 18:38:46 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C H H C H H C H H B C C H C C C H C H H C C H H H H H H H H H H C H H N O O -0.178078 0.117109 0.135810 -0.247508 0.127275 0.125665 -0.293608 0.152530 0.149786 -0.052000 -0.084423 -0.103718 0.146747 -0.281793 -0.285122 -0.284632 0.150622 -0.289525 0.123928 0.128556 -0.213529 -0.210995 0.128134 0.123621 0.128336 0.122470 0.122272 0.126169 0.135728 0.120046 0.135402 0.118836 -0.234356 0.185742 0.161188 0.255384 -0.229424 -0.232645 -0.00000 -10.17427 -10.16439 -10.16368 -10.16314 -10.16254 -10.15827 -10.15793 -10.14862 -10.14337 -10.14168 -6.71990 -1.23772 -1.06509 -0.84064 -0.82539 -0.77621 -0.76828 -0.75396 -0.69693 -0.67326 -0.66913 -0.60934 -0.60113 -0.57667 -0.56513 -0.54636 -0.54038 -0.53349 -0.52500 -0.48991 -0.48893 -0.46937 -0.44013 -0.43139 -0.42680 -0.42398 -0.41671 -0.40628 -0.40228 -0.38609 -0.37803 -0.37445 -0.35829 -0.35235 -0.34479 -0.33729 -0.33470 -0.32987 -0.32511 -0.32283 -0.32189 -0.31025 -0.30194 -0.29040 -0.26787 -0.25622 -0.07789 -0.01609 0.01927 0.03956 0.04630 0.05619 0.05749 0.06770 0.07461 0.07945 0.08418 0.08843 0.08894 0.09690 0.10363 0.11371 0.11856 0.12663 0.13078 0.13362 0.13454 0.13584 0.14791 0.14968 0.16048 0.16471 0.16865 0.18201 0.18286 0.19028 0.19840 0.20498 0.21099 0.21737 0.22725 0.22830 0.24240 0.24333 0.24386 0.24607 0.25016 0.25459 0.25978 0.26591 0.27471 0.27709 0.28214 0.28694 0.30000 0.30673 0.31180 0.31632 0.32305 0.33392 0.34425 0.35049 0.35787 0.36671 0.37170 0.38082 0.39170 0.39951 0.40449 0.40770 0.41126 0.41474 0.41917 0.41961 0.42427 0.42817 0.43069 0.43277 0.43858 0.44096 0.44294 0.44406 0.44942 0.45179 0.45732 0.46129 0.46656 0.47409 0.47485 0.47779 0.47998 0.48579 0.48995 0.49311 0.49893 0.50565 0.50808 0.50922 0.51541 0.51905 0.52221 0.53350 0.53668 0.54771 0.55245 0.55525 0.56395 0.56683 0.57416 0.58675 0.59477 0.59946 0.61304 0.61466 0.62134 0.63572 0.64046 0.65330 0.66278 0.67936 0.69653 0.71680 0.74498 0.75780 0.75838 0.76889 0.77797 0.80206 0.80952 0.81634 0.82126 0.86924 0.93885 1.01631 1.02165 1.04168 1.06632 1.07669 1.14735 1.17181 1.22674 1.23137 1.23822 1.24086 1.24423 1.27681 1.28374 1.28577 1.29579 1.30397 1.30870 1.31291 1.31796 1.32390 1.32695 1.33241 1.34486 1.35332 1.35786 1.36446 1.37586 1.38051 1.39105 1.40567 1.42382 1.43440 1.44612 1.44838 1.45109 1.45719 1.46352 1.47104 1.47665 1.48012 1.49127 1.50045 1.51384 1.51986 1.52137 1.52720 1.53924 1.54632 1.55028 1.56750 1.57360 1.58848 1.59313 1.61292 1.62479 1.63594 1.64366 1.64768 1.65637 1.66426 1.68058 1.68365 1.69072 1.69978 1.70150 1.71414 1.72989 1.73446 1.73972 1.74293 1.74792 1.75029 1.75660 1.75729 1.76308 1.76545 1.77630 1.78439 1.78850 1.79402 1.79967 1.80789 1.82673 1.83020 1.83237 1.84470 1.84831 1.86428 1.86845 1.87058 1.88072 1.88593 1.88993 1.91050 1.91558 1.91842 1.93117 1.93566 1.95362 1.98195 1.99229 1.99679 2.01481 2.01769 2.02207 2.02375 2.05381 2.08113 2.08218 2.08564 2.09392 2.11648 2.13152 2.13597 2.14240 2.16834 2.18835 2.21320 2.23378 2.25085 2.25474 2.29449 2.31466 2.32117 2.33272 2.34797 2.36726 2.37618 2.38783 2.39812 2.41237 2.42408 2.43388 2.44018 2.44545 2.45369 2.45860 2.46130 2.46644 2.48366 2.49293 2.49451 2.51486 2.53899 2.54895 2.55197 2.55607 2.56355 2.56998 2.57208 2.57473 2.58424 2.59468 2.61249 2.61560 2.62096 2.62214 2.62649 2.63029 2.63489 2.64405 2.64660 2.64860 2.65481 2.65690 2.67202 2.67519 2.68000 2.69187 2.70552 2.71449 2.71801 2.72825 2.74183 2.74462 2.75861 2.77794 2.78346 2.79049 2.79890 2.81332 2.81535 2.82536 2.84860 2.86482 2.88687 2.90171 2.91892 2.95707 2.99443 3.00821 3.02494 3.04652 3.07293 3.08488 3.11404 3.13654 3.13832 3.14416 3.15358 3.17231 3.23493 3.25604 3.26717 3.28885 3.30466 3.35012 3.36247 3.36925 3.38374 3.39216 3.39397 3.40557 3.40851 3.42447 3.43570 3.43854 3.44280 3.45993 3.47474 3.48748 3.49793 3.50008 3.50716 3.51128 3.57750 3.59677 3.63264 3.65131 4.51678 4.56928 14.30237 21.96182 22.03710 22.09225 22.12825 22.13492 22.14557 22.17766 22.17902 22.19194 22.24689 22.28915 22.40419 31.60127 43.49935 43.52163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C H H C H H C H H B C C H C C C H C H H C C H H H H H H H H H H C H H N O O -0.210366 0.124946 0.142175 -0.243964 0.131147 0.130825 -0.299684 0.153158 0.151693 -0.053436 -0.083576 -0.103481 0.146887 -0.282524 -0.284365 -0.285327 0.150524 -0.288144 0.124060 0.128468 -0.213092 -0.211393 0.128487 0.123720 0.128142 0.122649 0.122312 0.126525 0.135827 0.119757 0.135504 0.119167 -0.197953 0.171370 0.153950 0.192155 -0.202430 -0.203715 -0.00000 -1.87293613e+00 -3.30696274e-01 2.05872843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7605 -0.8405 0.5233 4.8624 -121.2782 -100.8619 -101.8521 -8.4987 -1.0750 1.3238 -13.2808 7.1355 6.1453 -8.4987 -1.0750 1.3238 497.4040 43.0199 -32.6239 184.8676 -30.2857 -22.7257 188.4750 11.3924 -0.5875 4.7553 -8820.8952 -1580.5456 -812.9541 -1329.8083 -262.8202 -1196.2194 -59.8633 -209.9543 -87.9204 -1755.5684 -1599.3026 -402.0088 -36.0982 -50.6927 -411.3075 0 -700.7885557 3.204E-9 3.324E-6 -9.8739526,5.3050662,4.5688864,-6.3185767,-0.7992144,0.9842261 C01 [X(C12H22B1N1O2)] -1.8729361 -0.3306963 0.2058728 0.000002030 0.000001098 0.000000252 -0.000001573 0.000003099 0.000002846 -0.000000117 -0.000001939 -0.000000939 -0.000001305 0.000002131 -0.000001183 -0.000001337 0.000000971 -0.000003692 -0.000001285 0.000004085 -0.000000756 0.000000781 -0.000002512 0.000003115 0.000000586 -0.000003326 0.000000605 0.000001160 0.000000534 0.000003866 -0.000000057 -0.000000327 0.000000533 0.000001633 -0.000003470 0.000003143 0.000000311 -0.000001454 0.000000699 0.000002303 -0.000004811 0.000005385 0.000000986 -0.000000510 0.000005444 0.000001860 -0.000006409 0.000000404 -0.000001539 0.000005457 0.000000046 -0.000001369 0.000002760 -0.000003841 -0.000000552 -0.000001602 -0.000006256 0.000000982 0.000000725 0.000007756 0.000001874 -0.000002448 0.000007160 0.000000079 0.000001813 0.000003202 0.000000867 -0.000004563 -0.000002838 0.000002644 -0.000007795 0.000002276 0.000002392 -0.000008231 -0.000000352 -0.000001941 0.000005229 -0.000001813 -0.000001625 0.000005872 0.000001435 -0.000000138 -0.000002960 -0.000006600 -0.000000894 -0.000000236 -0.000006762 -0.000000449 0.000004111 0.000005017 0.000000404 0.000000384 0.000001841 0.000001338 -0.000006821 -0.000004849 0.000000703 -0.000003169 -0.000001949 0.000002963 0.000002017 -0.000003330 -0.000003150 0.000003790 -0.000005427 -0.000003180 0.000006771 -0.000001731 -0.000002692 0.000005074 -0.000004276 -0.000003101 0.000007416 -0.000001614 0.000000405 -0.000000754 0.000003184 200.9449 AuxInfo=1/0/N:4,1,21,22,14,16,15,18,7,33,11,12,10,36,37,38/E:(3,4)(5,6,7,8)(11,12)(15,16)/CRV:15.1,16.1/rA:38nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHNO1O1/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14s16;s15s18;s15;s15;s16;s16;s18;s18;s21;s21;s22;s22;s1;s33;s33;s33;s36;s36;/rC:.8417,.7018,.0763;1.3423,-.2462,.2957;.9964,.9149,-.9838;-.6544,.5796,.3726;-1.1423,1.5379,.1652;-.8,.3902,1.4413;-1.3326,-.5266,-.4393;-1.1725,-.3569,-1.5157;-.8319,-1.4903,-.2589;-2.8715,-.7604,-.244;-3.6455,-1.8994,-1.0056;-3.834,.047,.7029;-2.9961,-2.4738,-1.6766;-4.1895,-2.886,.066;-4.7401,-1.2299,-1.8807;-4.3675,-.9537,1.768;-3.3311,.8549,1.244;-4.9361,.6995,-.1776;-3.33,-3.4076,.5045;-4.7947,-3.6607,-.4186;-5.0001,-2.2378,1.2028;-5.6702,-.2587,-1.1327;-5.3408,-2.001,-2.3768;-4.2345,-.6805,-2.6842;-5.0893,-.4465,2.4186;-3.5263,-1.2337,2.414;-4.4608,1.4883,-.7733;-5.6666,1.2067,.4632;-5.1132,-2.9631,2.0147;-6.0115,-2.026,.8583;-6.2285,.3325,-1.8655;-6.4213,-.8228,-.581;1.4835,1.8097,.9041;1.0633,2.7851,.6609;1.4163,1.6225,1.9725;2.9562,1.9121,.5878;3.7563,1.59,1.4563;3.2608,2.2945,-.5343; Gaussian 16 GINC-G3NODEN3 G1FRANK Title Card Required EM64L-G16RevB.01 RB3LYP TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9449 AuxInfo=1/0/N:4,1,21,22,14,16,15,18,7,33,11,12,10,36,37,38/E:(3,4)(5,6,7,8)(11,12)(15,16)/CRV:15.1,16.1/rA:38nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHNO1O1/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14s16;s15s18;s15;s15;s16;s16;s18;s18;s21;s21;s22;s22;s1;s33;s33;s33;s36;s36;/rC:.8417,.7018,.0763;1.3423,-.2462,.2957;.9964,.9149,-.9838;-.6544,.5796,.3726;-1.1423,1.5379,.1652;-.8,.3902,1.4413;-1.3326,-.5266,-.4393;-1.1725,-.3569,-1.5157;-.8319,-1.4903,-.2589;-2.8715,-.7604,-.244;-3.6455,-1.8994,-1.0056;-3.834,.047,.7029;-2.9961,-2.4738,-1.6766;-4.1895,-2.886,.066;-4.7401,-1.2299,-1.8807;-4.3675,-.9537,1.768;-3.3311,.8549,1.244;-4.9361,.6995,-.1776;-3.33,-3.4076,.5045;-4.7947,-3.6607,-.4186;-5.0001,-2.2378,1.2028;-5.6702,-.2587,-1.1327;-5.3408,-2.001,-2.3768;-4.2345,-.6805,-2.6842;-5.0893,-.4465,2.4186;-3.5263,-1.2337,2.414;-4.4608,1.4883,-.7733;-5.6666,1.2067,.4632;-5.1132,-2.9631,2.0147;-6.0115,-2.026,.8583;-6.2285,.3325,-1.8655;-6.4213,-.8228,-.581;1.4835,1.8097,.9041;1.0633,2.7851,.6609;1.4163,1.6225,1.9725;2.9562,1.9121,.5878;3.7563,1.59,1.4563;3.2608,2.2945,-.5343; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 12 1 1 12 1 1 12 1 1 11 12 12 1 12 12 12 1 12 1 1 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 14 16 16 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 15.9949146 15.9949146 0 1 1 0 1 1 0 1 1 3 0 0 1 0 0 0 1 0 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 2 0 0 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 5.6000000 5.6000000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/2883072.1.iqtc04.q/Gau-32192.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 4 7 7 7 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 18 18 18 21 21 22 22 33 33 33 36 36 2 3 4 33 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 21 25 26 22 27 28 29 30 31 32 34 35 36 37 38 1.0943 1.0923 1.53 1.5247 1.0952 1.0952 1.5306 1.1014 1.1009 1.5688 1.5737 1.5732 1.0963 1.5548 1.5532 1.5558 1.0948 1.5542 1.0968 1.0961 1.5393 1.5388 1.0961 1.0969 1.539 1.0961 1.0969 1.5392 1.0968 1.0962 1.0946 1.0893 1.0946 1.0894 1.0895 1.0867 1.5098 1.224 1.2239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 7 7 11 10 10 10 13 13 14 10 10 10 16 16 17 11 11 11 19 19 20 11 11 11 22 22 23 12 12 12 21 21 25 12 12 12 22 22 27 14 14 14 16 16 29 15 15 15 18 18 31 1 1 1 34 34 35 33 33 37 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 33 33 33 33 33 33 36 36 36 3 4 33 4 33 33 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 21 25 26 25 26 26 22 27 28 27 28 28 16 29 30 29 30 30 18 31 32 31 32 32 34 35 36 35 36 36 37 38 38 107.3835 109.8346 109.1513 109.9986 109.002 111.3777 109.2102 109.4387 112.8473 106.0735 109.547 109.4981 110.0372 110.1367 118.4447 103.2353 106.6914 107.1718 122.0124 126.7737 111.2103 112.5836 107.3257 107.8988 107.2571 107.3648 114.5362 106.9643 113.2755 107.9586 107.0881 114.5045 107.2111 107.6452 109.6933 115.2142 105.8643 108.5184 109.4735 115.0997 109.757 107.6868 109.4355 108.5747 105.8656 115.2217 109.5438 107.7226 109.475 108.5736 105.8768 115.366 107.603 109.6097 108.504 109.4435 105.8727 113.9631 108.8586 109.7109 108.839 109.6104 105.5082 113.9661 108.8926 109.636 108.8116 109.6888 105.4937 111.5296 112.4907 110.25 110.4781 105.5876 106.141 118.1052 117.1336 124.7509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 2 2 3 3 3 33 33 33 2 2 2 3 3 3 4 4 4 1 1 1 5 5 5 6 6 6 4 4 8 8 9 9 7 7 7 12 12 12 7 7 7 11 11 11 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 10 10 10 17 17 17 18 18 18 10 10 10 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 23 23 23 24 24 24 12 12 12 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 1 1 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 33 33 33 33 33 33 4 4 4 4 4 4 4 4 4 33 33 33 33 33 33 33 33 33 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 36 36 36 36 36 36 5 6 7 5 6 7 5 6 7 34 35 36 34 35 36 34 35 36 8 9 10 8 9 10 8 9 10 11 12 11 12 11 12 13 14 15 13 14 15 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 21 25 26 21 25 26 21 25 26 22 27 28 22 27 28 22 27 28 16 29 30 16 29 30 16 29 30 18 31 32 18 31 32 18 31 32 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 37 38 37 38 37 38 179.0884 63.374 -58.8195 -62.9251 -178.6396 59.167 58.0429 -57.6716 -179.865 175.77 -59.453 58.8054 58.7635 -176.4595 -58.201 -62.7859 61.9911 -179.7504 -56.5904 56.5694 -179.6328 65.3121 178.4719 -57.7303 -178.7505 -65.5907 58.2071 -178.2919 0.9599 57.0106 -123.7376 -53.0388 126.2129 -0.9362 116.8593 -119.2312 179.7067 -62.4978 61.4117 -116.5785 1.1736 119.7304 62.7409 -179.507 -60.9502 -69.0676 176.1908 52.1418 52.1409 -62.6007 173.3502 171.1764 56.4348 -67.6143 -52.4545 -176.4185 68.7829 -174.0438 61.9921 -52.8064 66.9812 -56.9828 -171.7814 -52.8872 -176.8232 68.4558 -174.6219 61.4422 -53.2789 66.6714 -57.2645 -171.9856 51.6626 -69.5966 175.7177 -67.3382 171.4026 56.7168 174.0245 52.7653 -61.9204 -44.1593 -165.8427 79.1646 76.575 -45.1084 -160.1011 -168.3239 69.9927 -45.0 44.5454 166.2206 -78.826 168.6788 -69.646 45.3074 -76.208 45.4671 160.4206 44.6226 166.3169 -78.7559 168.5948 -69.711 45.2162 -76.2582 45.4361 160.3633 -44.1721 -165.8921 79.1706 76.5985 -45.1214 -160.0587 -168.3143 69.9658 -44.9715 -111.712 67.1777 127.6899 -53.4204 10.377 -170.7333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00086 0.00131 0.00145 0.00185 0.00271 0.00278 0.00341 0.00552 0.00573 0.00714 0.01738 0.01967 0.02090 0.02133 0.02892 0.02914 0.03354 0.03553 0.03580 0.03701 0.03799 0.03818 0.03826 0.03864 0.03873 0.03916 0.03966 0.04053 0.04134 0.04247 0.04587 0.04626 0.04673 0.04837 0.05048 0.05989 0.06026 0.06575 0.06944 0.07058 0.07069 0.07313 0.07318 0.07500 0.07541 0.07542 0.07619 0.07659 0.07999 0.08649 0.09159 0.09176 0.09705 0.10257 0.10656 0.10987 0.12717 0.13692 0.13799 0.13922 0.15823 0.16205 0.17327 0.18998 0.19448 0.20121 0.20536 0.21279 0.21748 0.21947 0.22930 0.23370 0.23856 0.23927 0.24880 0.25101 0.25487 0.26054 0.26371 0.27514 0.28813 0.28936 0.31185 0.31289 0.31656 0.31711 0.31768 0.31791 0.31971 0.32176 0.32228 0.32305 0.32439 0.32553 0.32654 0.32798 0.32809 0.32900 0.33300 0.33390 0.33831 0.33940 0.34381 0.35014 0.35114 0.37114 0.55713 0.76392 Angle between quadratic step and forces= 79.12 degrees. 1 2 0.00012031 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.06787 2.06406 2.89134 2.88125 2.06955 2.06953 2.89236 2.08135 2.08035 2.96455 2.97384 2.97286 2.07166 2.93815 2.93505 2.93999 2.06883 2.93709 2.07275 2.07135 2.90888 2.90792 2.07141 2.07284 2.90830 2.07135 2.07289 2.90872 2.07268 2.07149 2.06850 2.05848 2.06852 2.05865 2.05883 2.05363 2.85302 2.31306 2.31281 1.87420 1.91698 1.90505 1.91984 1.90244 1.94391 1.90608 1.91007 1.96956 1.85133 1.91196 1.91110 1.92051 1.92225 2.06725 1.80180 1.86212 1.87050 2.12952 2.21262 1.94099 1.96495 1.87319 1.88319 1.87199 1.87387 1.99903 1.86688 1.97703 1.88423 1.86904 1.99848 1.87119 1.87876 1.91451 2.01087 1.84768 1.89400 1.91067 2.00887 1.91562 1.87949 1.91001 1.89499 1.84770 2.01100 1.91190 1.88011 1.91070 1.89497 1.84790 2.01352 1.87803 1.91305 1.89375 1.91015 1.84783 1.98903 1.89994 1.91482 1.89960 1.91306 1.84147 1.98908 1.90053 1.91351 1.89912 1.91443 1.84121 1.94656 1.96333 1.92423 1.92821 1.84285 1.85251 2.06132 2.04437 2.17731 3.12568 1.10608 -1.02659 -1.09825 -3.11785 1.03266 1.01304 -1.00656 -3.13924 3.06776 -1.03765 1.02635 1.02562 -3.07980 -1.01580 -1.09582 1.08195 -3.13724 -0.98769 0.98732 -3.13518 1.13991 3.11492 -1.00758 -3.11978 -1.14477 1.01591 -3.11178 0.01675 0.99502 -2.15963 -0.92570 2.20283 -0.01634 2.03958 -2.08098 3.13647 -1.09079 1.07184 -2.03468 0.02048 2.08969 1.09504 -3.13299 -1.06378 -1.20546 3.07511 0.91005 0.91003 -1.09259 3.02553 2.98759 0.98497 -1.18009 -0.91550 -3.07908 1.20049 -3.03764 1.08197 -0.92165 1.16904 -0.99454 -2.99815 -0.92306 -3.08615 1.19478 -3.04773 1.07237 -0.92989 1.16364 -0.99945 -3.00171 0.90168 -1.21469 3.06685 -1.17527 2.99154 0.98990 3.03730 0.92093 -1.08072 -0.77073 -2.89450 1.38168 1.33649 -0.78729 -2.79429 -2.93781 1.22160 -0.78540 0.77746 2.90110 -1.37577 2.94400 -1.21555 0.79076 -1.33008 0.79355 2.79987 0.77881 2.90278 -1.37455 2.94253 -1.21669 0.78917 -1.33096 0.79301 2.79887 -0.77095 -2.89536 1.38179 1.33690 -0.78752 -2.79355 -2.93764 1.22113 -0.78490 -1.94974 1.17247 2.22861 -0.93236 0.18111 -2.97986 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00007 -0.00000 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00005 -0.00009 -0.00007 -0.00007 -0.00010 -0.00009 -0.00008 -0.00011 -0.00010 -0.00017 -0.00017 -0.00010 -0.00015 -0.00014 -0.00008 -0.00016 -0.00015 -0.00009 0.00013 0.00025 0.00018 0.00029 0.00018 0.00029 0.00012 0.00013 0.00013 0.00002 0.00003 0.00003 -0.00019 -0.00015 -0.00020 -0.00009 -0.00004 -0.00009 0.00005 0.00005 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00006 0.00005 0.00006 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 0.00010 0.00009 0.00009 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00010 0.00010 0.00010 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00010 -0.00008 -0.00011 -0.00009 -0.00009 -0.00008 2.06787 2.06406 2.89135 2.88124 2.06955 2.06954 2.89236 2.08135 2.08034 2.96455 2.97384 2.97286 2.07166 2.93814 2.93505 2.93997 2.06883 2.93711 2.07275 2.07135 2.90888 2.90792 2.07141 2.07284 2.90830 2.07135 2.07289 2.90872 2.07268 2.07149 2.06850 2.05848 2.06852 2.05865 2.05883 2.05363 2.85301 2.31306 2.31280 1.87420 1.91696 1.90506 1.91985 1.90246 1.94388 1.90609 1.91005 1.96957 1.85133 1.91196 1.91109 1.92051 1.92226 2.06724 1.80180 1.86208 1.87055 2.12952 2.21261 1.94099 1.96495 1.87319 1.88319 1.87199 1.87386 1.99903 1.86695 1.97703 1.88417 1.86904 1.99848 1.87118 1.87877 1.91451 2.01086 1.84768 1.89401 1.91067 2.00888 1.91562 1.87948 1.91001 1.89498 1.84770 2.01101 1.91191 1.88011 1.91070 1.89496 1.84790 2.01351 1.87803 1.91304 1.89376 1.91015 1.84783 1.98903 1.89994 1.91481 1.89960 1.91307 1.84146 1.98908 1.90053 1.91352 1.89912 1.91443 1.84121 1.94655 1.96332 1.92426 1.92819 1.84286 1.85251 2.06132 2.04438 2.17731 3.12563 1.10604 -1.02663 -1.09830 -3.11789 1.03263 1.01301 -1.00658 -3.13925 3.06771 -1.03774 1.02628 1.02555 -3.07990 -1.01589 -1.09590 1.08184 -3.13734 -0.98786 0.98716 -3.13529 1.13976 3.11478 -1.00767 -3.11994 -1.14493 1.01582 -3.11165 0.01700 0.99520 -2.15933 -0.92553 2.20312 -0.01622 2.03970 -2.08085 3.13649 -1.09076 1.07187 -2.03487 0.02034 2.08949 1.09494 -3.13303 -1.06388 -1.20540 3.07516 0.91010 0.91009 -1.09253 3.02559 2.98765 0.98503 -1.18003 -0.91544 -3.07903 1.20054 -3.03757 1.08202 -0.92159 1.16911 -0.99448 -2.99809 -0.92295 -3.08605 1.19487 -3.04766 1.07242 -0.92984 1.16371 -0.99939 -3.00165 0.90179 -1.21459 3.06695 -1.17521 2.99160 0.98995 3.03736 0.92098 -1.08066 -0.77076 -2.89454 1.38165 1.33645 -0.78732 -2.79432 -2.93784 1.22157 -0.78543 0.77742 2.90105 -1.37582 2.94396 -1.21559 0.79073 -1.33012 0.79351 2.79983 0.77875 2.90272 -1.37461 2.94249 -1.21673 0.78913 -1.33100 0.79296 2.79882 -0.77100 -2.89541 1.38174 1.33686 -0.78756 -2.79359 -2.93768 1.22110 -0.78494 -1.94984 1.17239 2.22850 -0.93246 0.18102 -2.97994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000843 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.148013e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 4 7 7 7 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 18 18 18 21 21 22 22 33 33 33 36 36 2 3 4 33 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 21 25 26 22 27 28 29 30 31 32 34 35 36 37 38 1.0943 1.0923 1.53 1.5247 1.0952 1.0952 1.5306 1.1014 1.1009 1.5688 1.5737 1.5732 1.0963 1.5548 1.5532 1.5558 1.0948 1.5542 1.0968 1.0961 1.5393 1.5388 1.0961 1.0969 1.539 1.0961 1.0969 1.5392 1.0968 1.0962 1.0946 1.0893 1.0946 1.0894 1.0895 1.0867 1.5098 1.224 1.2239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 7 7 11 10 10 10 13 13 14 10 10 10 16 16 17 11 11 11 19 19 20 11 11 11 22 22 23 12 12 12 21 21 25 12 12 12 22 22 27 14 14 14 16 16 29 15 15 15 18 18 31 1 1 1 34 34 35 33 33 37 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 33 33 33 33 33 33 36 36 36 3 4 33 4 33 33 5 6 7 6 7 7 8 9 10 9 10 10 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 21 25 26 25 26 26 22 27 28 27 28 28 16 29 30 29 30 30 18 31 32 31 32 32 34 35 36 35 36 36 37 38 38 107.3835 109.8346 109.1513 109.9986 109.002 111.3777 109.2102 109.4387 112.8473 106.0735 109.547 109.4981 110.0372 110.1367 118.4447 103.2353 106.6914 107.1718 122.0124 126.7737 111.2103 112.5836 107.3257 107.8988 107.2571 107.3648 114.5362 106.9643 113.2755 107.9586 107.0881 114.5045 107.2111 107.6452 109.6933 115.2142 105.8643 108.5184 109.4735 115.0997 109.757 107.6868 109.4355 108.5747 105.8656 115.2217 109.5438 107.7226 109.475 108.5736 105.8768 115.366 107.603 109.6097 108.504 109.4435 105.8727 113.9631 108.8586 109.7109 108.839 109.6104 105.5082 113.9661 108.8926 109.636 108.8116 109.6888 105.4937 111.5296 112.4907 110.25 110.4781 105.5876 106.141 118.1052 117.1336 124.7509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2 2 2 3 3 3 33 33 33 2 2 2 3 3 3 4 4 4 1 1 1 5 5 5 6 6 6 4 4 8 8 9 9 7 7 7 12 12 12 7 7 7 11 11 11 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 10 10 10 17 17 17 18 18 18 10 10 10 16 16 16 17 17 17 11 11 11 19 19 19 20 20 20 11 11 11 23 23 23 24 24 24 12 12 12 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 1 1 34 34 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 33 33 33 33 33 4 4 4 4 4 4 4 4 4 33 33 33 33 33 33 33 33 33 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 36 36 36 36 36 5 6 7 5 6 7 5 6 7 34 35 36 34 35 36 34 35 36 8 9 10 8 9 10 8 9 10 11 12 11 12 11 12 13 14 15 13 14 15 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 21 25 26 21 25 26 21 25 26 22 27 28 22 27 28 22 27 28 16 29 30 16 29 30 16 29 30 18 31 32 18 31 32 18 31 32 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 37 38 37 38 37 179.0884 63.374 -58.8195 -62.9251 -178.6396 59.167 58.0429 -57.6716 -179.865 175.77 -59.453 58.8054 58.7635 -176.4595 -58.201 -62.7859 61.9911 -179.7504 -56.5904 56.5694 -179.6328 65.3121 178.4719 -57.7303 -178.7505 -65.5907 58.2071 -178.2919 0.9599 57.0106 -123.7376 -53.0388 126.2129 -0.9362 116.8593 -119.2312 179.7067 -62.4978 61.4117 -116.5785 1.1736 119.7304 62.7409 -179.507 -60.9502 -69.0676 176.1908 52.1418 52.1409 -62.6007 173.3502 171.1764 56.4348 -67.6143 -52.4545 -176.4185 68.7829 -174.0438 61.9921 -52.8064 66.9812 -56.9828 -171.7814 -52.8872 -176.8232 68.4558 -174.6219 61.4422 -53.2789 66.6714 -57.2645 -171.9856 51.6626 -69.5966 175.7177 -67.3382 171.4026 56.7168 174.0245 52.7653 -61.9204 -44.1593 -165.8427 79.1646 76.575 -45.1084 -160.1011 -168.3239 69.9927 -45.0 44.5454 166.2206 -78.826 168.6788 -69.646 45.3074 -76.208 45.4671 160.4206 44.6226 166.3169 -78.7559 168.5948 -69.711 45.2162 -76.2582 45.4361 160.3633 -44.1721 -165.8921 79.1706 76.5985 -45.1214 -160.0587 -168.3143 69.9658 -44.9715 -111.712 67.1777 127.6899 -53.4204 10.377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386685455 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.094272 0.000000 1.092255 1.761998 0.000000 1.530032 2.162084 2.162660 0.000000 2.154775 3.061545 2.506412 1.095159 0.000000 2.157693 2.511385 3.063233 1.095151 1.750104 0.000000 2.549941 2.788139 2.792538 1.530573 2.159557 2.158926 0.000000 2.777081 3.101208 2.569887 2.170468 2.533072 3.072625 1.101401 0.000000 2.778269 2.565680 3.106943 2.171340 3.073455 2.535389 1.100875 1.726331 0.000000 4.003518 4.279196 4.279493 2.662901 2.905090 2.907774 1.568770 2.160245 2.166271 0.000000 5.298263 5.413373 5.428407 4.122048 4.410398 4.396204 2.748622 2.958939 2.939575 1.573688 0.000000 4.762733 5.200578 5.189482 3.240792 3.123674 3.141390 2.809058 3.488405 3.507242 1.573171 2.596676 0.000000 5.280633 5.260550 5.282266 4.359486 4.787648 4.769314 2.844197 2.798632 2.767768 2.236821 1.096275 3.566206 0.000000 6.179392 6.133669 6.514701 4.959916 5.372668 4.910558 3.739491 4.242643 3.650546 2.520160 1.554799 3.022264 2.151865 0.000000 6.222360 6.534534 6.189651 5.004439 4.979002 5.402332 3.766125 3.690975 4.239353 2.528078 1.553159 3.020979 2.151853 2.614446 0.000000 5.721731 5.938866 6.311491 4.252679 4.379380 3.826193 3.776956 4.620285 4.110531 2.514665 3.018026 1.555773 4.007050 2.581154 3.678094 0.000000 4.335771 4.894099 4.867575 2.828389 2.533972 2.580935 2.955689 3.707273 3.742263 2.243774 3.570113 1.094777 4.440922 4.014832 4.011916 2.149400 0.000000 5.783339 6.366818 5.990845 4.318546 3.900413 4.452393 3.815379 4.131709 4.652521 2.529490 3.017508 1.554242 4.009953 3.670459 2.580958 2.615711 2.149688 0.000000 5.871382 5.645198 6.294097 4.803474 5.418337 4.658491 3.630461 4.247638 3.240188 2.788870 2.157396 3.496714 2.395946 1.096850 3.524185 2.948601 4.326147 4.462354 0.000000 7.144654 7.059237 7.402192 5.979016 6.380181 5.985625 4.670095 5.023887 4.521074 3.484443 2.183452 3.990962 2.495284 1.096110 2.837168 3.506011 5.029692 4.369156 1.749812 0.000000 6.635974 6.709315 7.118797 5.245137 5.496770 4.960217 4.367484 5.057465 4.479776 2.967576 2.612665 2.613336 3.515971 1.539314 3.254396 1.539004 3.514545 3.246085 2.155242 2.167005 0.000000 6.692485 7.156555 6.770751 5.303503 5.041265 5.546715 4.400924 4.515099 5.068528 2.979063 2.609191 2.614313 3.514756 3.245365 1.538803 3.254949 3.515745 1.539228 4.251228 3.584767 3.133781 0.000000 7.179559 7.408487 7.113550 6.015048 6.050844 6.396497 4.689765 4.562828 5.007660 3.490817 2.182845 3.993636 2.492328 2.841864 1.096141 4.384526 5.030448 3.506092 3.784727 2.624417 3.603570 2.166091 0.000000 5.941274 6.337914 5.727011 4.873269 4.754141 5.473796 3.672151 3.293338 4.256263 2.796278 2.156545 3.487424 2.401026 3.525609 1.096899 4.462621 4.313282 2.946100 4.292230 3.785329 4.256757 2.155560 1.749891 0.000000 6.479311 6.775858 7.103845 4.990720 4.959276 4.478063 4.720890 5.552289 5.136479 3.479424 3.990019 2.182390 5.026065 3.506478 4.383999 1.096109 2.482893 2.842031 3.940372 4.297420 2.166751 3.603420 5.047340 5.179201 0.000000 5.318893 5.400558 6.051110 3.962749 4.292137 3.319030 3.667941 4.663885 3.803926 2.778060 3.485808 2.159321 4.307153 2.946701 4.462939 1.096926 2.401971 3.527213 2.900059 3.939964 2.155742 4.257521 5.180087 5.176835 1.750016 0.000000 5.427456 6.150435 5.491304 4.077734 3.449060 4.417277 3.736018 3.843103 4.722949 2.804155 3.492234 2.156326 4.319671 4.462372 2.948415 3.525735 2.397305 1.096813 5.184743 5.172069 4.252017 2.154952 3.939653 2.899409 3.785089 4.294410 0.000000 6.539332 7.159894 6.824561 5.052125 4.546234 5.030648 4.754258 5.153470 5.582975 3.490338 3.986230 2.181945 5.025519 4.369149 3.505591 2.838580 2.487600 1.096188 5.172292 5.022884 3.585442 2.166603 4.296606 3.939372 2.624847 3.787078 1.749941 0.000000 7.256052 7.211862 7.833065 5.926928 6.280758 5.493406 5.123679 5.897926 5.066355 3.870266 3.522466 3.523868 4.283378 2.157984 4.279881 2.157458 4.283385 4.272254 2.378717 2.551354 1.094601 4.186953 4.501467 5.297416 2.548880 2.380876 5.292825 4.483318 0.000000 7.417487 7.587044 7.820011 5.976943 6.073809 5.773920 5.081788 5.642511 5.325716 3.560428 3.014632 3.010471 3.964681 2.164979 3.122858 2.163425 3.953914 3.107741 3.037176 2.404862 1.089302 2.684054 3.303999 4.185410 2.404152 3.037165 4.173426 3.274940 1.738488 0.000000 7.341313 7.894506 7.301770 6.011730 5.607700 6.356687 5.171349 5.114819 5.918412 3.885088 3.520411 3.523063 4.284830 4.271689 2.157983 4.280254 4.282172 2.157311 5.292163 4.482800 4.186884 1.094613 2.548486 2.381745 4.500919 5.298055 2.377699 2.550038 5.211638 3.609560 0.000000 7.450310 7.834174 7.629112 6.011056 5.830716 6.095893 5.099302 5.351693 5.638285 3.566323 3.007384 3.016413 3.957006 3.107439 2.163641 3.122985 3.961637 2.164687 4.173165 3.275027 2.683971 1.089391 2.404285 3.037431 3.303504 4.185638 3.036732 2.403856 3.609611 1.920166 1.738402 0.000000 1.524690 2.148677 2.145269 2.523168 2.741289 2.741881 3.897862 4.195714 4.195708 5.185488 6.611433 5.605678 6.713755 7.411780 7.465099 6.528147 4.920078 6.604062 7.109790 8.431589 7.649038 7.720280 8.476853 7.195321 7.112350 6.053120 6.184835 7.189047 8.217665 8.419633 8.326351 8.462922 0.000000 2.175055 3.065880 2.491431 2.810311 2.581849 3.133080 4.232955 4.428158 4.766225 5.373238 6.847951 5.610947 7.042558 7.752827 7.500639 6.685617 4.834868 6.406675 7.594336 8.776702 7.892203 7.604086 8.552596 7.160088 7.168455 6.347304 5.852765 6.915391 8.545391 8.557962 8.097452 8.401079 1.089484 0.000000 2.184795 2.511751 3.068623 2.816932 3.133668 2.590841 4.241613 4.773577 4.441030 5.382889 6.847917 5.626696 7.040122 7.442123 7.802833 6.334854 4.863879 6.769597 7.069861 8.497434 7.527506 7.962398 8.814994 7.675924 6.841207 5.725544 6.488309 7.253873 7.978959 8.350164 8.650857 8.598076 1.086732 1.787845 0.000000 2.489477 2.710733 2.702786 3.854634 4.137154 4.141692 5.039392 5.159348 5.161692 6.464946 7.787714 7.042632 7.732546 8.622885 8.671700 7.952474 6.409192 8.021465 8.235384 9.599278 8.994522 9.060204 9.640591 8.314636 8.581631 7.433298 7.552765 8.652516 9.535162 9.798045 9.637031 9.837802 1.509755 2.085742 2.091071 0.000000 3.344867 3.247436 3.745227 4.652903 5.066125 4.711627 5.828340 6.075843 5.786347 7.234797 8.545352 7.782101 8.480753 9.225094 9.553846 8.518401 7.128534 8.889303 8.723340 10.208115 9.559796 9.948855 10.504519 9.281775 9.127838 7.869354 8.514840 9.482850 9.985545 10.432799 10.597730 10.656207 2.349192 3.051678 2.396466 1.224018 0.000000 2.959947 3.289999 2.689405 4.369415 4.522024 4.900927 5.391316 5.258031 5.581278 6.857185 8.093665 7.544397 7.949150 9.094143 8.845811 8.604738 6.977606 8.358210 8.776682 10.018438 9.581225 9.308047 9.789443 8.345767 9.271237 8.197854 7.767274 9.048599 10.210946 10.323826 9.781027 10.171623 2.337236 2.549140 3.183941 1.223887 2.168856 0.000000 1.2433556 0.1707510 0.1683418 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. NBasis= 436 RedAO= T EigKep= 6.70D-05 NBF= 436 NBsUse= 436 1.00D-06 EigRej= -1.00D+00 NBFU= 436 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -700.788555684718 -700.788555685 1 6.972002117883e+02 -3.810337557688e+03 1.322035522257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1703521076 LenY= 1703316320 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. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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. 11507 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 1703936000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.29D-12 1.00D-08 XBig12= 1.31D+02 4.72D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.29D-12 1.00D-08 XBig12= 2.18D+01 1.15D+00. 114 vectors produced by pass 2 Test12= 2.29D-12 1.00D-08 XBig12= 2.02D-01 5.14D-02. 114 vectors produced by pass 3 Test12= 2.29D-12 1.00D-08 XBig12= 9.94D-04 4.48D-03. 112 vectors produced by pass 4 Test12= 2.29D-12 1.00D-08 XBig12= 1.91D-06 1.89D-04. 32 vectors produced by pass 5 Test12= 2.29D-12 1.00D-08 XBig12= 2.25D-09 4.76D-06. 3 vectors produced by pass 6 Test12= 2.29D-12 1.00D-08 XBig12= 2.68D-12 2.10D-07. 1 vectors produced by pass 7 Test12= 2.29D-12 1.00D-08 XBig12= 4.28D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 604 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.235 11.532 172.922 5.268 -1.534 180.528 231.119 -0.196 215.764 7.521 -13.554 248.314 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT22088.100S Mon Oct 30 19:40:09 2023 -10.17427 -10.16439 -10.16368 -10.16314 -10.16254 -10.15827 -10.15793 -10.14862 -10.14337 -10.14168 -6.71990 -1.23772 -1.06509 -0.84064 -0.82539 -0.77621 -0.76828 -0.75396 -0.69693 -0.67326 -0.66913 -0.60934 -0.60113 -0.57667 -0.56513 -0.54636 -0.54038 -0.53349 -0.52500 -0.48991 -0.48893 -0.46937 -0.44013 -0.43139 -0.42680 -0.42398 -0.41671 -0.40628 -0.40228 -0.38609 -0.37803 -0.37445 -0.35829 -0.35235 -0.34479 -0.33729 -0.33470 -0.32987 -0.32511 -0.32283 -0.32189 -0.31025 -0.30194 -0.29040 -0.26787 -0.25622 -0.07789 -0.01609 0.01927 0.03956 0.04630 0.05619 0.05749 0.06770 0.07461 0.07945 0.08418 0.08843 0.08894 0.09690 0.10363 0.11371 0.11856 0.12663 0.13078 0.13362 0.13454 0.13584 0.14791 0.14968 0.16048 0.16471 0.16865 0.18201 0.18286 0.19028 0.19840 0.20498 0.21099 0.21737 0.22725 0.22830 0.24240 0.24333 0.24386 0.24607 0.25016 0.25459 0.25978 0.26591 0.27471 0.27709 0.28214 0.28694 0.30000 0.30673 0.31180 0.31632 0.32305 0.33392 0.34425 0.35049 0.35787 0.36671 0.37170 0.38082 0.39170 0.39951 0.40449 0.40770 0.41126 0.41474 0.41917 0.41961 0.42427 0.42817 0.43069 0.43277 0.43858 0.44096 0.44294 0.44406 0.44942 0.45179 0.45732 0.46129 0.46656 0.47409 0.47485 0.47779 0.47998 0.48579 0.48995 0.49311 0.49893 0.50565 0.50808 0.50922 0.51541 0.51905 0.52221 0.53350 0.53668 0.54771 0.55245 0.55525 0.56395 0.56683 0.57416 0.58675 0.59477 0.59946 0.61304 0.61466 0.62134 0.63572 0.64046 0.65330 0.66278 0.67936 0.69653 0.71680 0.74498 0.75780 0.75838 0.76889 0.77797 0.80206 0.80952 0.81634 0.82126 0.86924 0.93885 1.01631 1.02165 1.04168 1.06632 1.07669 1.14735 1.17181 1.22674 1.23137 1.23822 1.24086 1.24423 1.27681 1.28374 1.28577 1.29579 1.30397 1.30870 1.31291 1.31796 1.32390 1.32695 1.33241 1.34486 1.35332 1.35786 1.36446 1.37586 1.38051 1.39105 1.40567 1.42382 1.43440 1.44612 1.44838 1.45109 1.45719 1.46352 1.47104 1.47665 1.48012 1.49127 1.50045 1.51384 1.51986 1.52137 1.52720 1.53924 1.54632 1.55028 1.56750 1.57360 1.58848 1.59313 1.61292 1.62479 1.63594 1.64366 1.64768 1.65637 1.66426 1.68058 1.68365 1.69072 1.69978 1.70150 1.71414 1.72989 1.73446 1.73972 1.74293 1.74792 1.75029 1.75660 1.75729 1.76308 1.76545 1.77630 1.78439 1.78850 1.79402 1.79967 1.80789 1.82673 1.83020 1.83237 1.84470 1.84831 1.86428 1.86845 1.87058 1.88072 1.88593 1.88993 1.91050 1.91558 1.91842 1.93117 1.93566 1.95362 1.98195 1.99229 1.99679 2.01481 2.01769 2.02207 2.02375 2.05381 2.08113 2.08218 2.08564 2.09392 2.11648 2.13152 2.13597 2.14240 2.16834 2.18835 2.21320 2.23378 2.25085 2.25474 2.29449 2.31466 2.32117 2.33272 2.34797 2.36726 2.37618 2.38783 2.39812 2.41237 2.42408 2.43388 2.44018 2.44545 2.45369 2.45860 2.46130 2.46644 2.48366 2.49293 2.49451 2.51486 2.53899 2.54895 2.55197 2.55607 2.56355 2.56998 2.57208 2.57473 2.58424 2.59468 2.61249 2.61560 2.62096 2.62214 2.62649 2.63029 2.63489 2.64405 2.64660 2.64860 2.65481 2.65690 2.67202 2.67519 2.68000 2.69187 2.70552 2.71449 2.71801 2.72825 2.74183 2.74462 2.75861 2.77794 2.78346 2.79049 2.79890 2.81332 2.81535 2.82536 2.84860 2.86482 2.88687 2.90171 2.91892 2.95707 2.99443 3.00821 3.02494 3.04652 3.07293 3.08488 3.11404 3.13654 3.13832 3.14416 3.15358 3.17231 3.23493 3.25604 3.26717 3.28885 3.30466 3.35012 3.36247 3.36925 3.38374 3.39216 3.39397 3.40557 3.40851 3.42447 3.43570 3.43854 3.44280 3.45993 3.47474 3.48748 3.49793 3.50008 3.50716 3.51128 3.57750 3.59677 3.63264 3.65131 4.51678 4.56928 14.30237 21.96182 22.03710 22.09225 22.12825 22.13492 22.14557 22.17766 22.17902 22.19194 22.24689 22.28915 22.40419 31.60127 43.49935 43.52163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C H H C H H C H H B C C H C C C H C H H C C H H H H H H H H H H C H H N O O -0.210366 0.124946 0.142175 -0.243964 0.131147 0.130825 -0.299684 0.153158 0.151693 -0.053436 -0.083576 -0.103480 0.146887 -0.282523 -0.284365 -0.285327 0.150524 -0.288144 0.124060 0.128467 -0.213092 -0.211393 0.128487 0.123720 0.128142 0.122649 0.122312 0.126525 0.135827 0.119757 0.135504 0.119167 -0.197953 0.171370 0.153950 0.192155 -0.202429 -0.203715 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 10 11 12 14 15 16 18 21 22 33 36 37 38 C C C B C C C C C C C C C N O O 0.056755 0.018008 0.005167 -0.053436 0.063310 0.047043 -0.029996 -0.032158 -0.034536 -0.039306 0.042493 0.043278 0.127367 0.192155 -0.202429 -0.203715 0.00000 -1.87293563e+00 -3.30696937e-01 2.05873799e-01 2.04234892e+02 1.15324932e+01 1.72921920e+02 5.26830059e+00 -1.53442140e+00 1.80527831e+02 -26.6438 -7.8033 -0.0003 0.0004 0.0009 6.6796 27.8819 31.8242 49.5031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9244 28.8291 49.0215 53.0938 69.4992 96.4634 120.8236 131.2275 145.0087 191.3920 224.0029 280.7831 310.9688 315.0319 339.2476 373.0328 411.5898 453.7889 480.4656 506.7086 513.7939 588.2123 636.0373 669.4241 737.2385 739.4704 754.3796 773.4152 781.3958 786.5126 823.4551 854.8338 867.5366 904.7955 916.8364 918.8924 920.3436 926.3758 1001.0797 1010.9563 1017.9449 1043.0464 1044.3587 1052.9825 1064.8350 1078.2078 1086.3211 1097.7281 1104.6173 1140.6677 1159.5062 1173.4634 1175.7413 1183.4189 1240.8559 1259.7308 1266.4195 1271.5096 1281.9327 1292.9832 1321.7001 1327.7754 1331.9278 1340.0654 1342.7796 1358.5755 1360.2868 1371.1882 1385.0483 1386.9210 1388.6854 1389.4664 1396.3990 1407.1811 1418.3205 1431.4823 1484.2567 1485.1120 1486.6036 1491.4757 1494.3479 1501.3722 1502.0869 1508.8889 1531.6625 1582.4027 2970.0788 2986.3588 2989.0407 2989.3656 2992.5438 2993.6003 3009.2299 3013.1307 3020.0743 3020.4898 3022.4401 3023.3460 3023.8317 3032.1710 3035.0856 3035.9345 3045.9164 3082.4602 3086.2067 3092.0243 3107.2479 3162.8873 3.8168 9.6214 4.2828 4.5242 2.2605 2.2575 2.1115 5.7630 2.1882 3.6795 1.7044 3.1765 4.5827 2.8457 3.2929 1.6671 3.5475 2.0996 3.6327 3.4422 1.7074 4.4405 3.2014 4.3132 1.6322 1.5535 6.7365 3.1029 3.0941 1.2864 2.9835 1.3748 1.4777 2.2023 2.0360 2.3962 3.4198 2.4452 2.3984 1.7011 2.5969 1.4437 2.6670 2.8468 2.7066 1.9129 2.8281 2.9478 1.5533 1.7939 1.1145 1.4549 1.1117 1.3420 1.3971 1.3360 1.3014 1.4057 1.3933 1.2232 1.3415 1.1917 1.1643 1.6404 1.0643 1.3108 1.4153 1.5430 1.5026 1.3719 1.3960 1.5717 1.3735 1.5529 2.9248 1.2055 1.0818 1.0796 1.0722 1.0817 1.0832 1.0867 1.0903 1.0989 1.0853 8.2890 1.0618 1.0672 1.0932 1.0629 1.0624 1.0604 1.0781 1.0614 1.1003 1.0977 1.0815 1.1029 1.1023 1.0723 1.0737 1.0670 1.0968 1.0938 1.1001 1.0615 1.0876 1.1091 0.0013 0.0047 0.0061 0.0075 0.0064 0.0124 0.0182 0.0585 0.0271 0.0794 0.0504 0.1476 0.2611 0.1664 0.2233 0.1367 0.3541 0.2547 0.4941 0.5207 0.2656 0.9052 0.7630 1.1388 0.5227 0.5005 2.2587 1.0936 1.1131 0.4688 1.1919 0.5919 0.6553 1.0622 1.0084 1.1921 1.7067 1.2363 1.4162 1.0243 1.5855 0.9254 1.7138 1.8597 1.8082 1.3102 1.9663 2.0928 1.1167 1.3752 0.8828 1.1804 0.9055 1.1073 1.2674 1.2491 1.2297 1.3390 1.3490 1.2048 1.3807 1.2379 1.2169 1.7356 1.1306 1.4255 1.5430 1.7092 1.6983 1.5548 1.5862 1.7877 1.5780 1.8117 3.4666 1.4555 1.4041 1.4029 1.3961 1.4177 1.4252 1.4432 1.4494 1.4740 1.5001 12.2288 5.5188 5.6075 5.7544 5.5961 5.6054 5.5991 5.7518 5.6775 5.9128 5.9006 5.8208 5.9397 5.9381 5.8086 5.8273 5.7941 5.9951 6.1232 6.1736 5.9796 6.1869 6.5371 0.2243 0.1533 4.5287 1.8329 0.2345 0.0155 1.2851 3.0438 0.2872 0.8647 0.0621 2.0513 0.0250 0.5668 3.2512 0.2930 3.7574 0.3110 0.4090 1.4890 2.2868 0.7207 1.8925 19.1389 1.1911 15.1102 4.6339 0.0565 0.9001 0.2223 0.0299 0.0126 0.2766 5.6435 13.8110 6.2194 13.5783 0.0373 29.0191 0.0473 0.9608 0.4190 4.1877 12.9384 7.4920 15.2640 20.4295 0.2489 22.0688 6.7818 0.1731 17.7533 1.6858 14.7857 3.9875 3.5139 13.5515 61.5756 6.0177 2.1486 13.9720 12.0754 0.3292 17.9555 0.4915 0.2476 25.8416 84.5106 15.9570 0.7279 5.1507 7.1079 0.0642 39.7701 86.6954 1.1634 0.0563 9.2101 0.8562 0.5212 9.8760 5.9617 8.9802 10.9451 9.7874 368.5293 25.2909 6.1907 3.1021 40.0837 85.9055 1.8955 139.9765 30.1303 34.8127 117.9530 62.8086 25.3571 49.8951 114.9387 28.2944 27.5899 31.8511 49.1821 25.8798 11.1552 71.4492 5.6211 -0.01 0.02 -0.02 -0.04 0.00 -0.02 0.02 0.03 -0.01 -0.02 0.05 -0.05 0.01 0.07 -0.04 -0.04 0.04 -0.06 -0.03 0.08 -0.08 -0.03 0.12 -0.08 -0.03 0.08 -0.12 -0.03 0.09 -0.10 -0.01 0.04 -0.05 -0.03 0.08 -0.09 -0.01 0.07 -0.08 0.15 0.03 0.03 -0.13 -0.07 0.02 0.11 0.07 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