Gaussian 16 GINC-G2NODER8 ROOT Title Card Required ES64L-G16RevB.01 15-Feb-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 36 36 (5D, 7F) TZVP RB3LYP TZVP FOpt #p optfreq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) tzvp 154.93939999999998 0 1 AuxInfo=1/0/N:33,1,4,21,22,14,16,15,18,7,11,12,10/E:(4,5)(6,7,8,9)(11,12)/rA:36nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHH/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;/rC:.8473,.6292,.0408;1.3478,-.3152,.2658;1.0196,.851,-1.0147;-.6495,.5399,.3446;-1.1177,1.5064,.1418;-.7892,.3465,1.4112;-1.3426,-.5522,-.4736;-1.2012,-.3671,-1.5502;-.845,-1.5212,-.3157;-2.8806,-.7759,-.2567;-3.671,-1.9126,-1.0045;-3.8258,.045,.6948;-3.0327,-2.4978,-1.6768;-4.2173,-2.8872,.0768;-4.7651,-1.2366,-1.8757;-4.3641,-.9435,1.7686;-3.3108,.8503,1.228;-4.9261,.7053,-.183;-3.36,-3.4146,.5127;-4.833,-3.6592,-.399;-5.0139,-2.224,1.2148;-5.6784,-.2502,-1.1266;-5.3778,-2.0042,-2.3623;-4.2598,-.6981,-2.6869;-5.0762,-.4243,2.4203;-3.5226,-1.2281,2.4118;-4.4457,1.4849,-.7863;-5.6456,1.2253,.4598;-5.1298,-2.9433,2.0316;-6.0254,-2.004,.8755;-6.2356,.3427,-1.8588;-6.4318,-.8024,-.566;1.5593,1.6957,.8297;1.1755,2.6748,.6328;1.4811,1.544,1.886;2.6045,1.7261,.6025; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2331074.1.iqtc09.q/Gau-6088.inp" -scrdir="/scratch/2331074.1.iqtc09.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 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 1 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 1.0078250 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/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 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 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 1.0922 1.0922 1.53 1.5055 1.0928 1.093 1.5305 1.1016 1.1006 1.5693 1.5735 1.5725 1.0963 1.5548 1.5534 1.5557 1.0945 1.5547 1.0968 1.0961 1.5393 1.5389 1.0961 1.097 1.539 1.096 1.0968 1.5393 1.0966 1.096 1.0945 1.0893 1.0946 1.0894 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 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 36 107.6016 110.9111 106.73 110.9797 106.7341 113.5764 109.3075 109.2132 112.2411 106.4315 109.7501 109.7259 110.1488 110.2992 118.1418 103.3019 106.5461 107.3193 121.9795 126.748 111.2714 112.6188 107.3858 107.8132 107.2476 107.3631 114.5402 107.0919 113.3345 107.7893 107.1006 114.4979 107.1921 107.6464 109.6937 115.2103 105.8336 108.532 109.4901 115.0847 109.7451 107.6907 109.4675 108.5875 105.8425 115.2421 109.5245 107.7083 109.5007 108.6093 105.8218 115.3666 107.6091 109.5711 108.5469 109.4621 105.8408 113.9514 108.8685 109.7138 108.8428 109.6336 105.4783 113.9672 108.8873 109.6336 108.8248 109.7058 105.4679 112.4683 112.4755 111.7654 106.569 106.5768 106.5631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 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 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 32 178.1551 62.0832 -59.8324 -62.2928 -178.3647 59.7196 57.9588 -58.1131 179.9713 176.7215 -62.9432 56.8828 61.8806 -177.7841 -57.958 -60.7437 59.5915 179.4176 -58.0552 55.3374 179.2423 63.7049 177.0975 -58.9976 -179.6782 -66.2856 57.6193 -177.3816 2.2028 58.1173 -122.2984 -52.0073 127.577 -0.5168 117.3254 -118.7751 179.8406 -62.3172 61.5823 -117.1336 0.7505 119.2064 62.488 -179.6279 -61.172 -69.0827 176.2112 52.1425 52.1955 -62.5107 173.4206 171.2246 56.5185 -67.5502 -52.4125 -176.3984 68.8344 -173.9945 62.0196 -52.7476 67.0413 -56.9446 -171.7118 -52.7208 -176.6905 68.6709 -174.6025 61.4278 -53.2108 66.7099 -57.2597 -171.8983 51.7958 -69.5236 175.8448 -67.2436 171.4371 56.8055 174.1205 52.8011 -61.8305 -44.2208 -165.9084 79.1275 76.5227 -45.165 -160.1291 -168.3964 69.916 -45.0482 44.5151 166.2041 -78.8774 168.6473 -69.6638 45.2547 -76.2428 45.4461 160.3646 44.5823 166.2842 -78.8095 168.5644 -69.7337 45.1727 -76.3205 45.3814 160.2877 -44.2497 -165.9732 79.1037 76.5615 -45.162 -160.0851 -168.3559 69.9206 -45.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 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= 385 RedAO= T EigKep= 7.15D-05 NBF= 385 NBsUse= 385 1.00D-06 EigRej= -1.00D+00 NBFU= 385 Berny optimization. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00335 0.00368 0.00392 0.00411 0.00446 0.00610 0.00665 0.00900 0.01978 0.02101 0.02248 0.02592 0.03320 0.03391 0.03593 0.03788 0.03849 0.04027 0.04364 0.04450 0.04539 0.04635 0.04686 0.04754 0.04761 0.04947 0.04974 0.05059 0.05115 0.05303 0.05536 0.05655 0.05695 0.07142 0.07302 0.07679 0.08139 0.08535 0.08540 0.08682 0.08708 0.08732 0.08740 0.08777 0.09140 0.09498 0.10063 0.10116 0.12194 0.12334 0.12347 0.12397 0.12485 0.14716 0.15089 0.16000 0.16249 0.16345 0.19705 0.20883 0.21423 0.21928 0.22513 0.24356 0.24939 0.25126 0.25392 0.25810 0.26046 0.26175 0.27208 0.27886 0.28044 0.28300 0.29312 0.29483 0.31432 0.33192 0.33487 0.34022 0.34036 0.34038 0.34057 0.34095 0.34116 0.34120 0.34124 0.34125 0.34289 0.34292 0.34297 0.34367 0.34472 0.34557 0.34656 0.34825 0.34886 0.36454 0.37228 0.37437 0.41706 -2.26287629e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.07121 2.07125 2.89060 2.88678 2.07128 2.07157 2.89281 2.08297 2.08192 2.96172 2.97682 2.97471 2.07194 2.93733 2.93464 2.93893 2.06832 2.93661 2.07280 2.07177 2.90898 2.90826 2.07182 2.07291 2.90861 2.07169 2.07276 2.90880 2.07263 2.07182 2.06874 2.05869 2.06877 2.05886 2.06738 2.06740 2.06569 1.85106 1.90377 1.91220 1.90369 1.91245 1.97644 1.90292 1.90274 1.98736 1.84477 1.91066 1.90997 1.92038 1.92166 2.07433 1.79725 1.86052 1.86864 2.13294 2.21204 1.93816 1.96376 1.87429 1.88368 1.87188 1.87360 1.99894 1.86911 1.97392 1.88367 1.86984 1.99856 1.87159 1.87843 1.91554 2.01072 1.84779 1.89370 1.91032 2.00911 1.91653 1.87902 1.90973 1.89446 1.84779 2.01151 1.91285 1.87925 1.91020 1.89481 1.84791 2.01329 1.87783 1.91378 1.89399 1.90972 1.84772 1.98894 1.90001 1.91449 1.89991 1.91325 1.84132 1.98895 1.90054 1.91332 1.89964 1.91435 1.84109 1.93981 1.93955 1.94851 1.87585 1.87850 1.87839 3.13996 1.13394 -1.00413 -1.12874 -3.13476 1.01036 1.00574 -1.00028 -3.13835 3.11056 -1.08437 1.01293 1.08649 -3.10845 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-0.00036 -0.00056 -0.00020 -0.00022 -0.00022 -0.00003 -0.00005 -0.00005 0.00026 0.00024 0.00028 0.00008 0.00005 0.00009 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 2.07121 2.07125 2.89058 2.88677 2.07129 2.07157 2.89286 2.08294 2.08193 2.96173 2.97682 2.97469 2.07194 2.93735 2.93464 2.93896 2.06832 2.93661 2.07280 2.07177 2.90898 2.90826 2.07182 2.07291 2.90861 2.07169 2.07276 2.90880 2.07263 2.07182 2.06874 2.05869 2.06877 2.05886 2.06737 2.06740 2.06569 1.85105 1.90376 1.91222 1.90369 1.91246 1.97644 1.90293 1.90274 1.98736 1.84477 1.91064 1.90997 1.92037 1.92162 2.07427 1.79729 1.86067 1.86855 2.13294 2.21204 1.93816 1.96375 1.87427 1.88371 1.87188 1.87360 1.99894 1.86906 1.97395 1.88372 1.86983 1.99855 1.87159 1.87843 1.91553 2.01073 1.84779 1.89370 1.91032 2.00911 1.91653 1.87902 1.90973 1.89446 1.84780 2.01150 1.91284 1.87926 1.91021 1.89481 1.84791 2.01330 1.87782 1.91377 1.89399 1.90972 1.84773 1.98894 1.90001 1.91449 1.89991 1.91325 1.84131 1.98895 1.90055 1.91332 1.89964 1.91435 1.84109 1.93979 1.93953 1.94853 1.87585 1.87851 1.87840 3.13989 1.13386 -1.00421 -1.12884 -3.13486 1.01025 1.00565 -1.00037 -3.13845 3.11034 -1.08461 1.01270 1.08627 -3.10869 -1.01137 -1.04332 1.04491 -3.14096 -0.99119 0.97799 3.14106 1.14366 3.11284 -1.00727 -3.12530 -1.15612 1.00695 -3.11262 0.01748 0.99041 -2.16268 -0.92376 2.20635 -0.01456 2.04122 -2.07850 3.13689 -1.09051 1.07296 -2.03791 0.01787 2.08538 1.09327 -3.13414 -1.06663 -1.20259 3.07750 0.91218 0.91201 -1.09109 3.02678 2.98910 0.98600 -1.17931 -0.91519 -3.07932 1.19993 -3.03604 1.08303 -0.92091 1.17103 -0.99309 -2.99703 -0.92203 -3.08560 1.19530 -3.04469 1.07493 -0.92736 1.16558 -0.99798 -3.00027 0.90541 -1.21097 3.07042 -1.17399 2.99282 0.99103 3.03728 0.92090 -1.08089 -0.77079 -2.89496 1.38155 1.33566 -0.78850 -2.79518 -2.93885 1.22017 -0.78651 0.77608 2.90030 -1.37681 2.94378 -1.21519 0.79089 -1.33062 0.79359 2.79967 0.77704 2.90126 -1.37598 2.94198 -1.21698 0.78897 -1.33185 0.79237 2.79833 -0.77169 -2.89641 1.38064 1.33592 -0.78880 -2.79493 -2.93884 1.21963 -0.78650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.001348 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.432444e-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 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 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 1.096 1.0961 1.5296 1.5276 1.0961 1.0962 1.5308 1.1023 1.1017 1.5673 1.5753 1.5741 1.0964 1.5544 1.5529 1.5552 1.0945 1.554 1.0969 1.0963 1.5394 1.539 1.0964 1.0969 1.5392 1.0963 1.0969 1.5393 1.0968 1.0964 1.0947 1.0894 1.0947 1.0895 1.094 1.094 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 36 106.0581 109.0779 109.5612 109.0734 109.5752 113.2415 109.0291 109.0187 113.8674 105.6977 109.4725 109.433 110.0296 110.1028 118.8501 102.975 106.5997 107.0652 122.2087 126.7403 111.0484 112.5149 107.3888 107.9271 107.251 107.3492 114.5308 107.0919 113.0974 107.9266 107.1338 114.5092 107.2344 107.6263 109.7522 115.206 105.8707 108.501 109.453 115.1137 109.8091 107.66 109.4193 108.5445 105.8708 115.2508 109.5982 107.6733 109.4464 108.5645 105.8772 115.3529 107.5919 109.6515 108.5175 109.4187 105.8668 113.9578 108.8624 109.6919 108.8571 109.6213 105.4997 113.9585 108.8932 109.6254 108.8412 109.6839 105.4869 111.1427 111.128 111.6415 107.4783 107.6301 107.6237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 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 31 179.9065 64.9702 -57.5322 -64.6722 -179.6085 57.8891 57.6245 -57.3118 -179.8142 178.2219 -62.1301 58.0368 62.2511 -178.1009 -57.934 -59.7657 59.8823 -179.9508 -56.7927 56.0319 179.9777 65.5249 178.3495 -57.7047 -179.0674 -66.2427 57.7031 -178.3287 1.0249 56.7626 -123.8838 -52.9068 126.4468 -0.8228 116.9661 -119.0762 179.7323 -62.4788 61.4788 -116.7787 1.0101 119.4675 62.6352 -179.576 -61.1185 -68.902 176.3288 52.2656 52.2567 -62.5125 173.4243 171.2652 56.496 -67.5673 -52.4357 -176.4307 68.7522 -173.9502 62.0548 -52.7623 67.0965 -56.8985 -171.7156 -52.8255 -176.7889 68.4881 -174.4451 61.5916 -53.1314 66.7848 -57.1786 -171.9016 51.88 -69.3797 175.9259 -67.2625 171.4778 56.7835 174.024 52.7643 -61.93 -44.1647 -165.8706 79.1552 76.5267 -45.1792 -160.1534 -168.3851 69.909 -45.0652 44.4653 166.1739 -78.8862 168.6656 -69.6259 45.3141 -76.2403 45.4682 160.4082 44.52 166.2288 -78.8382 168.5632 -69.728 45.2049 -76.3097 45.3991 160.332 -44.2167 -165.954 79.103 76.541 -45.1963 -160.1393 -168.3847 69.8781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0349046915 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 0 154.93939999999998 AuxInfo=1/0/N:33,1,4,21,22,14,16,15,18,7,11,12,10/E:(4,5)(6,7,8,9)(11,12)/rA:36nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHH/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;/rC:.8473,.6292,.0408;1.3478,-.3152,.2659;1.0196,.851,-1.0147;-.6495,.5399,.3446;-1.1177,1.5064,.1418;-.7892,.3465,1.4112;-1.3426,-.5522,-.4736;-1.2012,-.3671,-1.5502;-.845,-1.5212,-.3158;-2.8806,-.7759,-.2567;-3.671,-1.9126,-1.0045;-3.8258,.045,.6948;-3.0327,-2.4978,-1.6768;-4.2173,-2.8872,.0768;-4.7651,-1.2366,-1.8757;-4.3641,-.9435,1.7686;-3.3108,.8503,1.228;-4.9261,.7053,-.183;-3.36,-3.4146,.5127;-4.833,-3.6592,-.399;-5.0139,-2.224,1.2148;-5.6784,-.2502,-1.1266;-5.3778,-2.0042,-2.3623;-4.2598,-.6981,-2.6869;-5.0761,-.4243,2.4203;-3.5226,-1.2281,2.4118;-4.4457,1.4849,-.7863;-5.6456,1.2253,.4598;-5.1298,-2.9433,2.0316;-6.0254,-2.0039,.8755;-6.2356,.3427,-1.8588;-6.4318,-.8024,-.566;1.5593,1.6957,.8297;1.1755,2.6748,.6328;1.4811,1.544,1.886;2.6045,1.7261,.6025; 0.000000 1.092234 0.000000 1.092207 1.762775 0.000000 1.529977 2.174096 2.174935 0.000000 2.154257 3.067891 2.516914 1.092849 0.000000 2.153127 2.513210 3.067724 1.092951 1.750599 0.000000 2.540835 2.800123 2.800272 1.530487 2.160349 2.160117 0.000000 2.778577 3.130186 2.588929 2.171938 2.525840 3.073898 1.101569 0.000000 2.759607 2.569247 3.097194 2.173149 3.074105 2.544358 1.100637 1.727070 0.000000 3.995027 4.285357 4.293360 2.659069 2.911330 2.900966 1.569282 2.158866 2.168505 0.000000 5.288507 5.417839 5.444171 4.118732 4.418487 4.386750 2.748467 2.964146 2.934859 1.573500 0.000000 4.754654 5.203769 5.200916 3.233580 3.126559 3.134469 2.808576 3.478257 3.515552 1.572474 2.596894 0.000000 5.270927 5.265536 5.298462 4.358108 4.796677 4.760132 2.844225 2.812500 2.755361 2.237091 1.096275 3.566412 0.000000 6.165739 6.133543 6.526108 4.954356 5.377325 4.897867 3.744203 4.253791 3.659503 2.520982 1.554801 3.022113 2.151742 0.000000 6.217170 6.542325 6.209829 5.002323 4.989770 5.396037 3.761390 3.682824 4.228627 2.526779 1.553444 3.021927 2.152079 2.614745 0.000000 5.711187 5.939568 6.320699 4.245766 4.380436 3.817320 3.782885 4.620698 4.130634 2.516099 3.018210 1.555679 4.007398 2.581021 3.677965 0.000000 4.329947 4.897603 4.876702 2.821202 2.533845 2.577969 2.955739 3.694735 3.753306 2.243671 3.570345 1.094507 4.441266 4.014448 4.012812 2.149289 0.000000 5.778230 6.372111 6.005347 4.312115 3.905294 4.447878 3.808849 4.110242 4.650781 2.526545 3.017222 1.554663 4.009499 3.670937 2.581081 2.615888 2.149610 0.000000 5.854601 5.641812 6.301489 4.797203 5.420511 4.643514 3.638133 4.266520 3.255185 2.790033 2.157403 3.495587 2.396153 1.096835 3.524542 2.948183 4.324740 4.462043 0.000000 7.130889 7.058734 7.414416 5.973852 6.385906 5.972828 4.673554 5.035191 4.525660 3.485024 2.183467 3.991536 2.494549 1.096121 2.838064 3.506191 5.029896 4.370852 1.749454 0.000000 6.623682 6.709315 7.129490 5.238757 5.499861 4.949185 4.373155 5.062649 4.496231 2.968738 2.612622 2.613579 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1.3750712 0.3870548 0.3844816 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= 393 393 393 393 393 MxSgAt= 36 MxSgA2= 36. 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= 385 RedAO= T EigKep= 7.23D-05 NBF= 385 NBsUse= 385 1.00D-06 EigRej= -1.00D+00 NBFU= 385 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= 392 392 392 392 392 MxSgAt= 36 MxSgA2= 36. 1 -1.31861110e-02 -2.40512961e-02 -1.72149819e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1 0.001150275 0.002095328 0.001653505 -0.003435825 -0.005214091 -0.003225217 -0.003616504 -0.004622321 -0.003940472 0.005404528 -0.005317414 -0.006346985 -0.000518657 0.001466651 0.000096914 -0.000174272 0.000123838 0.001595740 -0.004880910 0.000799286 0.002018002 0.000272257 0.000000442 -0.000125819 0.000265669 -0.000054375 0.000037853 0.002001013 -0.000643527 -0.001043009 -0.001043860 -0.000119722 0.000146364 -0.000742797 -0.000019456 0.000109535 0.000113546 0.000080365 0.000003352 -0.000058798 0.000061313 -0.000305599 0.000105790 -0.000302255 0.000122863 -0.000027900 0.000279042 -0.000158518 0.000176374 -0.000090535 -0.000129597 0.000087038 -0.000168886 0.000287467 0.000056989 0.000083530 0.000041842 -0.000159661 -0.000118900 0.000040570 0.000069224 -0.000004805 0.000038098 0.000018794 0.000048152 -0.000083747 -0.000214590 -0.000040170 -0.000083853 0.000041344 0.000028485 0.000086484 -0.000206339 -0.000018314 0.000089327 0.000091694 -0.000047535 -0.000089752 0.000093355 -0.000004826 -0.000084517 -0.000232733 0.000076610 0.000033530 0.000004519 -0.000112244 0.000103040 -0.000021174 0.000027574 -0.000047541 -0.000056068 0.000070639 -0.000091543 0.000009722 -0.000021396 0.000050316 -0.000365788 0.001409171 0.001320627 -0.007744473 0.014878933 -0.004345540 -0.002578279 -0.004127934 0.016651329 0.016116498 -0.000480651 -0.004425051 0.016651329 0.003237448 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) Closed 1 1 1 -496.204930877468 -496.204933084098 -0.000002206630 -496.204933105005 -0.000000020906 -496.204933105296 -0.000000000291 -496.204933105594 -0.000000000298 -496.204933106 5 4.933431321524e+02 -2.792614905317e+03 9.808838899838e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1703613532 LenY= 1703454687 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_iqtc09/g16/l716.exe) PT6609.900S Tue Feb 15 13:03:33 2022 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 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 H -0.173091 0.100420 0.100245 -0.227897 0.116123 0.115869 -0.287133 0.143015 0.142660 -0.053743 -0.082038 -0.101533 0.144613 -0.282430 -0.283852 -0.286996 0.153773 -0.290100 0.123278 0.125709 -0.212386 -0.211225 0.125932 0.122909 0.125724 0.123416 0.123115 0.124406 0.133969 0.118225 0.133720 0.117844 -0.371064 0.111880 0.111503 0.125137 -0.00000 -10.15479 -10.15474 -10.15454 -10.15139 -10.13783 -10.13765 -10.13721 -6.71308 -0.82128 -0.78729 -0.76451 -0.74958 -0.71927 -0.67561 -0.66518 -0.62436 -0.57574 -0.57288 -0.55782 -0.53487 -0.48573 -0.46436 -0.46354 -0.43018 -0.42539 -0.41404 -0.41321 -0.40788 -0.40626 -0.40226 -0.38220 -0.36843 -0.35108 -0.34935 -0.34860 -0.33636 -0.33279 -0.33081 -0.32118 -0.31883 -0.31729 -0.30916 -0.28654 -0.26145 -0.25029 -0.00989 0.02516 0.04425 0.05171 0.06044 0.06296 0.07385 0.08187 0.08580 0.09018 0.09323 0.10072 0.10868 0.11628 0.12172 0.12722 0.13037 0.13555 0.13722 0.14113 0.15157 0.15251 0.15524 0.16973 0.17303 0.17814 0.18607 0.18740 0.20045 0.20200 0.20614 0.22429 0.22962 0.23133 0.24011 0.24176 0.24862 0.25017 0.25411 0.25561 0.26138 0.27052 0.27543 0.28933 0.29227 0.29853 0.30506 0.31195 0.31627 0.32642 0.35078 0.35542 0.35989 0.36780 0.37243 0.38685 0.40165 0.40371 0.41031 0.41109 0.41484 0.42108 0.42407 0.42767 0.43324 0.43505 0.43688 0.44260 0.44466 0.45222 0.45844 0.45868 0.46081 0.46862 0.46944 0.47580 0.48101 0.48182 0.48987 0.49469 0.49811 0.50360 0.50567 0.50929 0.51756 0.51956 0.52119 0.52900 0.53792 0.54040 0.55247 0.55628 0.56757 0.57642 0.59258 0.59394 0.61033 0.61544 0.63318 0.64099 0.64480 0.65224 0.66978 0.68643 0.74584 0.74884 0.75454 0.76513 0.77864 0.79524 0.81133 0.81486 0.82519 1.02103 1.02344 1.03465 1.05311 1.05980 1.14936 1.17704 1.22814 1.23208 1.23646 1.24545 1.26327 1.27307 1.28418 1.28655 1.29704 1.30900 1.31276 1.31750 1.31851 1.32542 1.32913 1.33837 1.35200 1.35680 1.36000 1.36241 1.36844 1.38364 1.38923 1.39456 1.40073 1.43415 1.43667 1.44878 1.45342 1.45587 1.46133 1.46888 1.47085 1.48084 1.48933 1.49497 1.50686 1.51610 1.52527 1.52610 1.53561 1.53966 1.54353 1.55826 1.57078 1.57467 1.59220 1.59364 1.61561 1.62972 1.64348 1.64665 1.65207 1.67035 1.68428 1.69285 1.69398 1.70408 1.70919 1.71341 1.73757 1.74116 1.75096 1.75270 1.75355 1.75997 1.76185 1.77122 1.77957 1.78642 1.78923 1.79440 1.80183 1.80319 1.81152 1.83131 1.83413 1.83914 1.84998 1.85973 1.86907 1.87549 1.87948 1.88198 1.89285 1.91069 1.91430 1.92007 1.93403 1.93788 1.94646 1.97283 2.00045 2.00894 2.01846 2.02007 2.02859 2.06111 2.07908 2.08383 2.08530 2.09882 2.12046 2.13177 2.13949 2.16216 2.18209 2.19767 2.23622 2.24387 2.25530 2.28228 2.31556 2.31868 2.32406 2.33301 2.36386 2.37788 2.37978 2.39917 2.41576 2.43550 2.43925 2.44325 2.45221 2.45723 2.46935 2.47339 2.49467 2.49813 2.50219 2.53782 2.54724 2.55472 2.56244 2.56408 2.57191 2.58931 2.59931 2.61874 2.62698 2.62958 2.63376 2.64000 2.64958 2.65299 2.66999 2.67885 2.68059 2.68245 2.68603 2.70858 2.71473 2.72612 2.72840 2.74646 2.76596 2.78177 2.78454 2.79064 2.80384 2.81722 2.83722 2.85430 2.87220 2.90634 2.91264 2.96076 3.00074 3.01140 3.03725 3.05187 3.08811 3.09172 3.14166 3.15226 3.18362 3.23479 3.26026 3.29015 3.32579 3.34258 3.36159 3.36461 3.39646 3.39848 3.40306 3.41162 3.43779 3.44035 3.44253 3.44848 3.45542 3.46411 3.48021 3.49008 3.50345 3.50702 3.51186 3.53113 3.59046 3.63609 14.30723 22.00993 22.04805 22.09653 22.13311 22.13983 22.14907 22.18115 22.18233 22.19483 22.25002 22.29214 22.40793 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 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 H -0.174257 0.100974 0.100808 -0.231676 0.115142 0.114760 -0.286579 0.142548 0.142632 -0.051364 -0.082983 -0.101538 0.144441 -0.282244 -0.284058 -0.287470 0.153781 -0.290335 0.123326 0.125829 -0.212692 -0.210904 0.125884 0.122794 0.125593 0.123545 0.123019 0.124347 0.133958 0.118245 0.133675 0.117803 -0.362152 0.110493 0.110536 0.124120 -0.00000 -1.96472803e-02 -3.81322274e-02 -2.42266040e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0499 -0.0969 -0.0616 0.1252 -86.6889 -86.3054 -85.6718 -0.5492 0.0375 -1.5906 -0.4668 -0.0834 0.5502 -0.5492 0.0375 -1.5906 757.7337 133.7656 -5.2245 252.7135 44.5907 -1.7981 252.1692 44.9701 -1.1378 2.0244 -7479.9075 -1233.2989 -711.4742 -878.6332 -121.8498 -890.9680 -51.7434 -113.0930 -51.3555 -1460.9407 -1373.3814 -322.4792 -20.4119 -40.7737 -300.2987 0 -496.2049331 9.262E-9 4.284E-6 -0.3470876,-0.0619886,0.4090762,-0.4083308,0.0279041,-1.182566 C01 [X(C12H23B1)] -0.0196473 -0.0381322 -0.0242266 0.000000222 0.000002583 0.000005853 -0.000000377 -0.000001986 -0.000001092 -0.000002362 -0.000005264 -0.000001683 0.000009621 0.000002689 0.000002529 -0.000001004 0.000000948 -0.000002810 -0.000001166 0.000003686 -0.000000218 -0.000006292 -0.000012325 -0.000013212 0.000004231 -0.000003526 0.000004481 0.000000218 -0.000000647 0.000005911 0.000000025 0.000001168 0.000008208 -0.000000639 -0.000001470 0.000001351 0.000003744 0.000006202 -0.000008730 0.000000817 -0.000004179 0.000005412 -0.000001019 -0.000000618 0.000006021 -0.000000135 -0.000004825 0.000000420 -0.000002798 -0.000000485 0.000003208 -0.000002302 0.000003120 -0.000003098 -0.000002377 0.000000240 -0.000003968 -0.000001241 0.000001658 0.000006957 -0.000000565 -0.000000482 0.000006735 -0.000000519 0.000004801 0.000002325 0.000002456 -0.000002071 -0.000001761 0.000001478 -0.000005539 0.000002073 0.000002154 -0.000006869 -0.000000145 -0.000001141 0.000007330 -0.000002454 -0.000001841 0.000006516 0.000001230 0.000001448 -0.000001930 -0.000005817 0.000000772 0.000001488 -0.000005972 -0.000002274 0.000005698 0.000004926 -0.000001283 0.000003237 0.000001637 0.000001328 -0.000003910 -0.000004565 0.000000181 -0.000000940 -0.000001724 0.000008518 0.000008825 0.000000130 0.000003257 -0.000006086 -0.000006833 -0.000003705 0.000004298 -0.000008080 -0.000007428 -0.000001336 0.000002760 154.93939999999998 AuxInfo=1/0/N:33,1,4,21,22,14,16,15,18,7,11,12,10/E:(4,5)(6,7,8,9)(11,12)/rA:36nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHH/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;/rC:.8676,.6353,.0372;1.344,-.3299,.2443;1.0108,.8205,-1.0336;-.6298,.5267,.3298;-1.1051,1.4927,.124;-.7723,.3485,1.402;-1.3388,-.571,-.4676;-1.1877,-.4106,-1.5476;-.8504,-1.5427,-.2911;-2.8772,-.7846,-.2575;-3.6779,-1.9152,-1.0072;-3.8209,.0397,.6953;-3.0435,-2.5021,-1.682;-4.2273,-2.8892,.0724;-4.7698,-1.2324,-1.8752;-4.3627,-.9476,1.7679;-3.2991,.8406,1.2285;-4.9183,.7075,-.1791;-3.3717,-3.4209,.5063;-4.848,-3.6576,-.4033;-5.019,-2.2245,1.213;-5.6769,-.2421,-1.1236;-5.388,-1.9954,-2.3625;-4.2625,-.6947,-2.6857;-5.0722,-.4271,2.4217;-3.5212,-1.2377,2.4088;-4.4339,1.485,-.7822;-5.6351,1.2306,.4648;-5.1367,-2.945,2.0288;-6.03,-1.9992,.8755;-6.2319,.355,-1.8543;-6.4324,-.7913,-.5626;1.5615,1.7316,.8435;1.1259,2.7126,.6321;1.4628,1.553,1.9183;2.6288,1.7868,.6138; Gaussian 16 GINC-G2NODER8 ROOT Title CardRequired ES64L-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 0 154.93939999999998 AuxInfo=1/0/N:33,1,4,21,22,14,16,15,18,7,11,12,10/E:(4,5)(6,7,8,9)(11,12)/rA:36nCHHCHHCHHBCCHCCCHCHHCCHHHHHHHHHHCHHH/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;/rC:.8676,.6353,.0372;1.344,-.3299,.2443;1.0108,.8205,-1.0336;-.6298,.5267,.3298;-1.1051,1.4927,.124;-.7723,.3485,1.402;-1.3388,-.571,-.4676;-1.1877,-.4106,-1.5476;-.8504,-1.5427,-.2911;-2.8772,-.7846,-.2575;-3.6779,-1.9152,-1.0072;-3.8209,.0397,.6953;-3.0435,-2.5021,-1.682;-4.2273,-2.8892,.0724;-4.7698,-1.2324,-1.8752;-4.3627,-.9476,1.7679;-3.2991,.8406,1.2285;-4.9183,.7075,-.1791;-3.3717,-3.4209,.5063;-4.848,-3.6576,-.4033;-5.019,-2.2245,1.213;-5.6769,-.2421,-1.1236;-5.388,-1.9954,-2.3625;-4.2625,-.6947,-2.6857;-5.0722,-.4271,2.4217;-3.5212,-1.2377,2.4088;-4.4339,1.485,-.7822;-5.6351,1.2306,.4648;-5.1367,-2.945,2.0288;-6.03,-1.9992,.8755;-6.2319,.355,-1.8543;-6.4324,-.7913,-.5626;1.5615,1.7316,.8435;1.1259,2.7126,.6321;1.4628,1.5531,1.9183;2.6288,1.7868,.6138; 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 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 1 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 1.0078250 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 1 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 1.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) Structure from the checkpoint file: "/scratch/2331074.1.iqtc09.q/Gau-6089.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 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 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 1.096 1.0961 1.5296 1.5276 1.0961 1.0962 1.5308 1.1023 1.1017 1.5673 1.5753 1.5741 1.0964 1.5544 1.5529 1.5552 1.0945 1.554 1.0969 1.0963 1.5394 1.539 1.0964 1.0969 1.5392 1.0963 1.0969 1.5393 1.0968 1.0964 1.0947 1.0894 1.0947 1.0895 1.094 1.094 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 36 106.0581 109.0779 109.5612 109.0734 109.5752 113.2415 109.0291 109.0187 113.8674 105.6977 109.4725 109.433 110.0296 110.1028 118.8501 102.975 106.5997 107.0652 122.2087 126.7403 111.0484 112.5149 107.3888 107.9271 107.251 107.3492 114.5308 107.0919 113.0974 107.9266 107.1338 114.5092 107.2344 107.6263 109.7522 115.206 105.8707 108.501 109.453 115.1137 109.8091 107.66 109.4193 108.5445 105.8708 115.2508 109.5982 107.6733 109.4464 108.5645 105.8772 115.3529 107.5919 109.6515 108.5175 109.4187 105.8668 113.9578 108.8624 109.6919 108.8571 109.6213 105.4997 113.9585 108.8932 109.6254 108.8412 109.6839 105.4869 111.1427 111.128 111.6415 107.4783 107.6301 107.6237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 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 32 179.9065 64.9702 -57.5322 -64.6722 -179.6085 57.8891 57.6245 -57.3118 -179.8142 178.2219 -62.1301 58.0368 62.2511 -178.1009 -57.934 -59.7657 59.8823 -179.9508 -56.7927 56.0319 179.9777 65.5249 178.3495 -57.7047 -179.0674 -66.2427 57.7031 -178.3287 1.0249 56.7626 -123.8838 -52.9068 126.4468 -0.8228 116.9661 -119.0762 179.7323 -62.4788 61.4788 -116.7787 1.0101 119.4675 62.6352 -179.576 -61.1185 -68.902 176.3288 52.2656 52.2567 -62.5125 173.4243 171.2652 56.496 -67.5673 -52.4357 -176.4307 68.7522 -173.9502 62.0548 -52.7623 67.0965 -56.8985 -171.7156 -52.8255 -176.7889 68.4881 -174.4451 61.5916 -53.1314 66.7848 -57.1786 -171.9016 51.88 -69.3797 175.9259 -67.2625 171.4778 56.7835 174.024 52.7643 -61.93 -44.1647 -165.8706 79.1552 76.5267 -45.1792 -160.1534 -168.3851 69.909 -45.0652 44.4653 166.1739 -78.8862 168.6656 -69.6259 45.3141 -76.2403 45.4682 160.4082 44.52 166.2288 -78.8382 168.5632 -69.728 45.2049 -76.3097 45.3991 160.332 -44.2167 -165.954 79.103 76.541 -45.1963 -160.1393 -168.3847 69.8781 -45.0649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00112 0.00124 0.00180 0.00227 0.00266 0.00273 0.00318 0.00552 0.00715 0.01736 0.01917 0.02070 0.02120 0.02885 0.02898 0.03354 0.03391 0.03549 0.03696 0.03792 0.03816 0.03822 0.03831 0.03860 0.03874 0.03952 0.04055 0.04131 0.04568 0.04592 0.04604 0.04631 0.04677 0.05049 0.05989 0.06019 0.06578 0.07032 0.07064 0.07311 0.07348 0.07513 0.07537 0.07543 0.07615 0.07994 0.08646 0.09157 0.09170 0.09436 0.10247 0.10649 0.11150 0.12159 0.13364 0.13732 0.13787 0.14053 0.15735 0.15882 0.16202 0.18393 0.19017 0.19433 0.20428 0.21752 0.21914 0.22404 0.23372 0.23836 0.24874 0.25078 0.25544 0.26022 0.26381 0.27650 0.28760 0.28803 0.30836 0.31077 0.31631 0.31684 0.31744 0.31773 0.31878 0.31907 0.32016 0.32098 0.32371 0.32397 0.32515 0.32626 0.32773 0.32787 0.32886 0.32890 0.33086 0.33301 0.33452 0.33788 0.34136 0.34977 Angle between quadratic step and forces= 73.09 degrees. 1 2 0.00056686 0.00000025 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.07121 2.07125 2.89060 2.88678 2.07128 2.07157 2.89281 2.08297 2.08192 2.96172 2.97682 2.97471 2.07194 2.93733 2.93464 2.93893 2.06832 2.93661 2.07280 2.07177 2.90898 2.90826 2.07182 2.07291 2.90861 2.07169 2.07276 2.90880 2.07263 2.07182 2.06874 2.05869 2.06877 2.05886 2.06738 2.06740 2.06569 1.85106 1.90377 1.91220 1.90369 1.91245 1.97644 1.90292 1.90274 1.98736 1.84477 1.91066 1.90997 1.92038 1.92166 2.07433 1.79725 1.86052 1.86864 2.13294 2.21204 1.93816 1.96376 1.87429 1.88368 1.87188 1.87360 1.99894 1.86911 1.97392 1.88367 1.86984 1.99856 1.87159 1.87843 1.91554 2.01072 1.84779 1.89370 1.91032 2.00911 1.91653 1.87902 1.90973 1.89446 1.84779 2.01151 1.91285 1.87925 1.91020 1.89481 1.84791 2.01329 1.87783 1.91378 1.89399 1.90972 1.84772 1.98894 1.90001 1.91449 1.89991 1.91325 1.84132 1.98895 1.90054 1.91332 1.89964 1.91435 1.84109 1.93981 1.93955 1.94851 1.87585 1.87850 1.87839 3.13996 1.13394 -1.00413 -1.12874 -3.13476 1.01036 1.00574 -1.00028 -3.13835 3.11056 -1.08437 1.01293 1.08649 -3.10845 -1.01114 -1.04311 1.04514 -3.14073 -0.99122 0.97794 3.14120 1.14362 3.11279 -1.00714 -3.12532 -1.15615 1.00711 -3.11242 0.01789 0.99070 -2.16218 -0.92340 2.20691 -0.01436 2.04144 -2.07827 3.13692 -1.09046 1.07301 -2.03817 0.01763 2.08510 1.09319 -3.13419 -1.06672 -1.20257 3.07752 0.91221 0.91205 -1.09105 3.02683 2.98914 0.98604 -1.17927 -0.91518 -3.07930 1.19995 -3.03600 1.08306 -0.92088 1.17106 -0.99307 -2.99700 -0.92198 -3.08555 1.19534 -3.04464 1.07498 -0.92732 1.16561 -0.99795 -3.00025 0.90548 -1.21090 3.07049 -1.17395 2.99285 0.99106 3.03729 0.92091 -1.08088 -0.77082 -2.89499 1.38152 1.33564 -0.78853 -2.79520 -2.93887 1.22014 -0.78654 0.77607 2.90028 -1.37682 2.94377 -1.21520 0.79088 -1.33064 0.79357 2.79965 0.77702 2.90124 -1.37599 2.94198 -1.21698 0.78897 -1.33186 0.79236 2.79832 -0.77173 -2.89644 1.38061 1.33589 -0.78882 -2.79496 -2.93887 1.21960 -0.78653 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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00002 0.00016 -0.00008 -0.00001 0.00001 -0.00000 -0.00001 -0.00013 0.00014 -0.00002 0.00002 -0.00000 -0.00020 0.00003 0.00020 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00019 -0.00018 -0.00019 -0.00023 -0.00022 -0.00023 -0.00023 -0.00022 -0.00023 -0.00068 -0.00071 -0.00070 -0.00069 -0.00072 -0.00071 -0.00067 -0.00070 -0.00069 0.00003 0.00003 -0.00014 0.00005 0.00005 -0.00013 0.00002 0.00002 -0.00015 -0.00008 -0.00056 -0.00018 -0.00066 -0.00023 -0.00071 -0.00057 -0.00069 -0.00069 -0.00016 -0.00028 -0.00027 0.00076 0.00061 0.00078 0.00032 0.00018 0.00035 0.00003 0.00003 0.00003 -0.00006 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00002 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00018 -0.00016 -0.00016 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00019 -0.00018 -0.00017 -0.00007 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 0.00005 0.00004 0.00004 0.00006 0.00006 0.00006 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00003 0.00007 -0.00000 -0.00004 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00002 0.00016 -0.00008 -0.00001 0.00001 -0.00000 -0.00001 -0.00013 0.00014 -0.00002 0.00002 -0.00000 -0.00020 0.00003 0.00020 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00019 -0.00018 -0.00019 -0.00023 -0.00022 -0.00023 -0.00023 -0.00022 -0.00023 -0.00068 -0.00071 -0.00070 -0.00069 -0.00072 -0.00071 -0.00067 -0.00070 -0.00069 0.00003 0.00003 -0.00014 0.00005 0.00005 -0.00013 0.00002 0.00002 -0.00015 -0.00008 -0.00056 -0.00018 -0.00066 -0.00023 -0.00071 -0.00057 -0.00069 -0.00069 -0.00016 -0.00028 -0.00027 0.00076 0.00061 0.00078 0.00032 0.00018 0.00035 0.00003 0.00003 0.00003 -0.00006 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00002 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00018 -0.00016 -0.00016 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00019 -0.00018 -0.00017 -0.00007 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 0.00005 0.00004 0.00004 0.00006 0.00006 0.00006 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 2.07121 2.07125 2.89058 2.88678 2.07129 2.07157 2.89285 2.08294 2.08193 2.96173 2.97683 2.97469 2.07194 2.93737 2.93461 2.93900 2.06832 2.93657 2.07280 2.07177 2.90899 2.90825 2.07182 2.07291 2.90860 2.07169 2.07276 2.90879 2.07263 2.07182 2.06874 2.05869 2.06877 2.05886 2.06736 2.06738 2.06566 1.85104 1.90376 1.91225 1.90367 1.91246 1.97643 1.90293 1.90273 1.98738 1.84476 1.91064 1.90997 1.92037 1.92162 2.07428 1.79727 1.86067 1.86856 2.13293 2.21205 1.93816 1.96375 1.87416 1.88382 1.87186 1.87362 1.99894 1.86891 1.97395 1.88388 1.86981 1.99854 1.87161 1.87843 1.91553 2.01072 1.84780 1.89370 1.91032 2.00911 1.91654 1.87902 1.90972 1.89446 1.84779 2.01150 1.91282 1.87927 1.91021 1.89482 1.84791 2.01330 1.87782 1.91379 1.89398 1.90972 1.84773 1.98894 1.90001 1.91449 1.89991 1.91325 1.84132 1.98895 1.90055 1.91332 1.89964 1.91435 1.84109 1.93978 1.93952 1.94854 1.87586 1.87851 1.87840 3.13977 1.13376 -1.00432 -1.12897 -3.13498 1.01012 1.00551 -1.00050 -3.13858 3.10988 -1.08508 1.01224 1.08580 -3.10916 -1.01184 -1.04378 1.04445 -3.14142 -0.99119 0.97797 3.14106 1.14367 3.11284 -1.00726 -3.12530 -1.15613 1.00695 -3.11251 0.01732 0.99052 -2.16284 -0.92363 2.20620 -0.01493 2.04076 -2.07896 3.13676 -1.09074 1.07273 -2.03741 0.01824 2.08588 1.09351 -3.13402 -1.06637 -1.20254 3.07755 0.91223 0.91199 -1.09111 3.02676 2.98909 0.98599 -1.17932 -0.91516 -3.07928 1.19997 -3.03607 1.08300 -0.92094 1.17100 -0.99312 -2.99705 -0.92215 -3.08571 1.19519 -3.04472 1.07491 -0.92738 1.16554 -0.99801 -3.00030 0.90529 -1.21108 3.07031 -1.17402 2.99280 0.99101 3.03726 0.92089 -1.08090 -0.77080 -2.89496 1.38154 1.33566 -0.78850 -2.79518 -2.93884 1.22018 -0.78651 0.77610 2.90032 -1.37679 2.94381 -1.21515 0.79092 -1.33060 0.79362 2.79969 0.77709 2.90130 -1.37593 2.94201 -1.21696 0.78900 -1.33181 0.79241 2.79836 -0.77166 -2.89639 1.38067 1.33594 -0.78878 -2.79492 -2.93882 1.21964 -0.78649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.002283 0.000567 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.014699e-08 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0349112013 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.096038 0.000000 1.096056 1.751353 0.000000 1.529638 2.153383 2.153339 0.000000 2.152784 3.055228 2.503836 1.096075 0.000000 2.152762 2.505835 3.055235 1.096227 1.747364 0.000000 2.564776 2.786084 2.788760 1.530809 2.159495 2.159102 0.000000 2.798125 3.102712 2.571586 2.171221 2.534442 3.073887 1.102258 0.000000 2.793325 2.563773 3.098326 2.171738 3.074176 2.539538 1.101704 1.724539 0.000000 4.015762 4.275149 4.277257 2.667404 2.910648 2.910074 1.567274 2.158328 2.164144 0.000000 5.315787 5.412887 5.428513 4.128123 4.417324 4.401298 2.751300 2.959238 2.940491 1.575265 0.000000 4.771767 5.197673 5.190746 3.248609 3.132550 3.144609 2.808183 3.488083 3.507202 1.574147 2.596266 0.000000 5.300518 5.261136 5.281792 4.364255 4.793453 4.774440 2.847805 2.799390 2.768543 2.237487 1.096424 3.565976 0.000000 6.195297 6.133486 6.513292 4.967568 5.380694 4.918119 3.742900 4.243494 3.653640 2.522112 1.554370 3.021843 2.151519 0.000000 6.239000 6.533351 6.191719 5.009508 4.985201 5.405431 3.766998 3.689691 4.238724 2.529639 1.552946 3.020889 2.151569 2.613827 0.000000 5.732095 5.938788 6.312591 4.263312 4.389647 3.834653 3.779288 4.621813 4.114584 2.517077 3.017690 1.555216 4.007264 2.581261 3.676758 0.000000 4.338589 4.888494 4.867572 2.833970 2.541430 2.580152 2.951646 3.705419 3.739707 2.242247 3.568799 1.094509 4.439547 4.013653 4.011557 2.149325 0.000000 5.790392 6.361724 5.991419 4.322315 3.904939 4.451738 3.811890 4.127947 4.650089 2.529564 3.017084 1.553988 4.009309 3.671070 2.581036 2.615097 2.149579 0.000000 5.885969 5.644577 6.290238 4.809658 5.424681 4.665584 3.633625 4.248595 3.243582 2.788925 2.156793 3.494733 2.395961 1.096879 3.523578 2.948042 4.322867 4.461547 0.000000 7.161776 7.059327 7.401081 5.986558 6.388494 5.993275 4.673952 5.024981 4.523980 3.487052 2.183993 3.991483 2.495272 1.096332 2.838008 3.506260 5.029468 4.371435 1.750085 0.000000 6.649281 6.709369 7.118815 5.254885 5.506516 4.968927 4.370617 5.058658 4.483806 2.970391 2.612229 2.613426 3.515769 1.539368 3.253212 1.539170 3.514646 3.247267 2.155086 2.166955 0.000000 6.704362 7.153491 6.772248 5.308171 5.046542 5.548237 4.399783 4.512367 5.067529 2.980446 2.609366 2.613946 3.514822 3.246309 1.538985 3.253522 3.515458 1.539271 4.251500 3.587695 3.134073 0.000000 7.198067 7.408764 7.116215 6.020802 6.057477 6.400817 4.692134 4.562755 5.008560 3.493039 2.183489 3.993459 2.493275 2.841562 1.096362 4.382830 5.030073 3.506223 3.785167 2.625433 3.601810 2.166207 0.000000 5.958293 6.336491 5.730043 4.876624 4.759030 5.475330 3.672001 3.290994 4.253879 2.796988 2.156032 3.487888 2.399960 3.524723 1.096936 4.461847 4.313474 2.946025 4.291199 3.785592 4.255860 2.155356 1.750156 0.000000 6.488159 6.776304 7.106249 5.002053 4.970190 4.486698 4.723046 5.553830 5.140789 3.482034 3.989533 2.182732 5.026092 3.506463 4.382163 1.096291 2.484859 2.841727 3.939989 4.297385 2.166665 3.601274 5.044628 5.178114 0.000000 5.328602 5.401768 6.051850 3.974307 4.302609 3.329535 3.671616 4.667130 3.809946 2.780183 3.486112 2.158135 4.308301 2.947063 4.462217 1.096856 2.400317 3.526028 2.899727 3.940129 2.155717 4.256306 5.179248 5.176690 1.750109 0.000000 5.431402 6.142659 5.490923 4.077530 3.449980 4.412524 3.729114 3.836284 4.716975 2.801824 3.490530 2.155941 4.317376 4.461719 2.948147 3.525042 2.397131 1.096789 5.182383 5.173201 4.252538 2.155149 3.939685 2.898922 3.785395 4.292918 0.000000 6.543870 7.154794 6.825034 5.056286 4.550290 5.030217 4.751112 5.149951 5.581703 3.491262 3.986645 2.182386 5.025679 4.371322 3.505755 2.839302 2.488368 1.096361 5.173126 5.026721 3.588488 2.166451 4.296709 3.939033 2.625760 3.786861 1.749993 0.000000 7.268863 7.212667 7.832531 5.937246 6.290835 5.503415 5.127541 5.899852 5.071578 3.872981 3.522224 3.523885 4.283404 2.158177 4.278863 2.157934 4.283389 4.273537 2.379011 2.550779 1.094732 4.187455 4.499815 5.296618 2.549165 2.380996 5.293481 4.486666 0.000000 7.431006 7.586866 7.820976 5.986597 6.083746 5.782028 5.084361 5.642922 5.328926 3.563583 3.013954 3.011564 3.963898 2.164866 3.121259 2.163792 3.955529 3.110316 3.037109 2.404775 1.089411 2.684787 3.301004 4.184179 2.404085 3.037272 4.175542 3.279656 1.738581 0.000000 7.352558 7.891011 7.303967 6.015264 5.611813 6.356988 5.169467 5.111216 5.916537 3.886228 3.520526 3.523220 4.284642 4.272565 2.158249 4.279110 4.282614 2.157830 5.292489 4.485688 4.187273 1.094748 2.548477 2.381513 4.499003 5.297046 2.378909 2.549710 5.212248 3.610310 0.000000 7.462283 7.831796 7.630307 6.016953 5.836807 6.098857 5.099296 5.349984 5.638917 3.568343 3.008021 3.015491 3.957820 3.109145 2.163749 3.120821 3.960895 2.164746 4.174388 3.278978 2.684192 1.089501 2.404205 3.037288 3.299903 4.183794 3.037093 2.404047 3.610105 1.920708 1.738519 0.000000 1.527619 2.157798 2.157990 2.552953 2.772275 2.769757 3.928427 4.226599 4.222018 5.219707 6.646493 5.643959 6.745992 7.446955 7.500728 6.567226 4.956594 6.639412 7.141347 8.466392 7.686996 7.756274 8.512639 7.229199 7.152382 6.090998 6.216819 7.223896 8.254753 8.458725 8.361264 8.499704 0.000000 2.176252 3.074860 2.523480 2.819949 2.592999 3.128113 4.250404 4.456192 4.781772 5.389470 6.868801 5.623060 7.066240 7.768563 7.523794 6.694144 4.841592 6.419513 7.606873 8.794261 7.903916 7.621740 8.576943 7.186941 7.174735 6.352694 5.866732 6.923471 8.554470 8.571251 8.116517 8.416210 1.094009 0.000000 2.176077 2.522272 3.074865 2.820626 3.133280 2.590993 4.248883 4.784701 4.451515 5.388362 6.856730 5.630564 7.050771 7.451104 7.809861 6.341311 4.864112 6.769961 7.078615 8.506892 7.535305 7.965661 8.823325 7.683018 6.846942 5.733124 6.486082 7.252347 7.987344 8.357482 8.653162 8.601504 1.094021 1.764280 0.000000 2.181790 2.503506 2.503091 3.505282 3.777337 3.775893 4.740269 4.905645 4.899887 6.138956 7.490459 6.682578 7.472629 8.316524 8.369497 7.595352 6.034342 7.664946 7.945939 9.304748 8.656662 8.724663 9.350546 8.033334 8.214310 7.084587 7.205668 8.283861 9.202957 9.453888 9.308801 9.493994 1.093116 1.765262 1.765200 0.000000 1.3750712 0.3870548 0.3844816 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= 385 RedAO= T EigKep= 7.23D-05 NBF= 385 NBsUse= 385 1.00D-06 EigRej= -1.00D+00 NBFU= 385 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= 392 392 392 392 392 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -496.204933105602 -496.204933106 1 4.933431269759e+02 -2.792614905841e+03 9.808838956843e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1703613532 LenY= 1703454687 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10897 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= 860000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.67D-12 1.00D-08 XBig12= 1.01D+02 2.31D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.67D-12 1.00D-08 XBig12= 5.72D+00 2.46D-01. 108 vectors produced by pass 2 Test12= 1.67D-12 1.00D-08 XBig12= 4.46D-02 2.12D-02. 108 vectors produced by pass 3 Test12= 1.67D-12 1.00D-08 XBig12= 1.42D-04 1.16D-03. 103 vectors produced by pass 4 Test12= 1.67D-12 1.00D-08 XBig12= 1.80D-07 4.76D-05. 24 vectors produced by pass 5 Test12= 1.67D-12 1.00D-08 XBig12= 1.63D-10 1.56D-06. 3 vectors produced by pass 6 Test12= 1.67D-12 1.00D-08 XBig12= 1.54D-13 4.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 562 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.856 8.442 166.971 1.838 3.248 163.344 206.926 -0.071 203.297 -1.051 -0.561 203.871 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) PT7946S Tue Feb 15 13:27:02 2022 -10.15479 -10.15474 -10.15454 -10.15138 -10.13783 -10.13765 -10.13721 -6.71308 -0.82128 -0.78729 -0.76451 -0.74958 -0.71927 -0.67561 -0.66518 -0.62436 -0.57574 -0.57288 -0.55782 -0.53487 -0.48573 -0.46436 -0.46354 -0.43018 -0.42539 -0.41404 -0.41321 -0.40788 -0.40626 -0.40226 -0.38220 -0.36843 -0.35108 -0.34935 -0.34860 -0.33636 -0.33279 -0.33081 -0.32118 -0.31883 -0.31729 -0.30916 -0.28654 -0.26145 -0.25029 -0.00989 0.02516 0.04425 0.05171 0.06044 0.06296 0.07385 0.08187 0.08580 0.09018 0.09323 0.10072 0.10868 0.11628 0.12172 0.12722 0.13037 0.13555 0.13722 0.14113 0.15157 0.15251 0.15524 0.16973 0.17303 0.17814 0.18607 0.18740 0.20045 0.20200 0.20614 0.22429 0.22962 0.23133 0.24011 0.24176 0.24862 0.25017 0.25411 0.25561 0.26138 0.27052 0.27543 0.28933 0.29227 0.29853 0.30506 0.31195 0.31627 0.32642 0.35078 0.35542 0.35989 0.36780 0.37243 0.38685 0.40165 0.40371 0.41031 0.41109 0.41484 0.42108 0.42407 0.42767 0.43324 0.43505 0.43688 0.44260 0.44466 0.45222 0.45844 0.45868 0.46081 0.46862 0.46944 0.47580 0.48101 0.48182 0.48987 0.49469 0.49811 0.50360 0.50567 0.50929 0.51756 0.51956 0.52119 0.52900 0.53792 0.54040 0.55247 0.55628 0.56757 0.57642 0.59258 0.59394 0.61033 0.61544 0.63318 0.64099 0.64480 0.65224 0.66978 0.68643 0.74584 0.74884 0.75454 0.76513 0.77864 0.79524 0.81133 0.81486 0.82519 1.02103 1.02344 1.03465 1.05311 1.05980 1.14936 1.17704 1.22815 1.23208 1.23646 1.24545 1.26327 1.27307 1.28418 1.28655 1.29704 1.30900 1.31276 1.31750 1.31851 1.32542 1.32913 1.33837 1.35200 1.35680 1.36000 1.36241 1.36844 1.38364 1.38923 1.39456 1.40073 1.43415 1.43667 1.44878 1.45342 1.45587 1.46133 1.46888 1.47085 1.48084 1.48933 1.49497 1.50686 1.51610 1.52527 1.52610 1.53561 1.53966 1.54353 1.55826 1.57078 1.57467 1.59220 1.59364 1.61561 1.62972 1.64348 1.64665 1.65207 1.67035 1.68428 1.69285 1.69398 1.70408 1.70919 1.71341 1.73757 1.74116 1.75096 1.75270 1.75355 1.75997 1.76185 1.77122 1.77957 1.78642 1.78923 1.79440 1.80183 1.80319 1.81152 1.83131 1.83413 1.83914 1.84998 1.85973 1.86907 1.87549 1.87948 1.88198 1.89285 1.91069 1.91430 1.92007 1.93403 1.93788 1.94646 1.97283 2.00045 2.00894 2.01846 2.02007 2.02859 2.06111 2.07908 2.08383 2.08530 2.09882 2.12046 2.13177 2.13949 2.16216 2.18209 2.19767 2.23622 2.24387 2.25530 2.28228 2.31556 2.31868 2.32406 2.33301 2.36386 2.37788 2.37978 2.39917 2.41576 2.43550 2.43925 2.44325 2.45221 2.45723 2.46935 2.47339 2.49467 2.49813 2.50219 2.53782 2.54724 2.55472 2.56244 2.56408 2.57191 2.58931 2.59931 2.61874 2.62698 2.62958 2.63376 2.64000 2.64958 2.65299 2.66999 2.67885 2.68059 2.68245 2.68603 2.70858 2.71473 2.72612 2.72840 2.74646 2.76596 2.78177 2.78454 2.79064 2.80384 2.81722 2.83722 2.85430 2.87220 2.90634 2.91264 2.96076 3.00074 3.01140 3.03725 3.05187 3.08811 3.09172 3.14166 3.15226 3.18362 3.23479 3.26026 3.29015 3.32579 3.34258 3.36159 3.36461 3.39646 3.39848 3.40306 3.41162 3.43779 3.44035 3.44253 3.44848 3.45542 3.46411 3.48021 3.49008 3.50345 3.50702 3.51186 3.53113 3.59046 3.63609 14.30723 22.00993 22.04805 22.09653 22.13311 22.13983 22.14907 22.18115 22.18233 22.19483 22.25002 22.29214 22.40793 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 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 H -0.174258 0.100974 0.100808 -0.231676 0.115142 0.114760 -0.286579 0.142548 0.142632 -0.051365 -0.082982 -0.101538 0.144441 -0.282245 -0.284057 -0.287469 0.153781 -0.290335 0.123326 0.125830 -0.212692 -0.210904 0.125883 0.122794 0.125593 0.123545 0.123019 0.124347 0.133958 0.118245 0.133674 0.117803 -0.362151 0.110493 0.110535 0.124120 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 10 11 12 14 15 16 18 21 22 33 C C C B C C C C C C C C C 0.027524 -0.001773 -0.001399 -0.051365 0.061458 0.052243 -0.033090 -0.035379 -0.038332 -0.042969 0.039511 0.040573 -0.017003 0.00000 -1.96490961e-02 -3.81309943e-02 -2.42276398e-02 1.82855818e+02 8.44162559e+00 1.66970583e+02 1.83770302e+00 3.24847775e+00 1.63343588e+02 -25.3454 -10.5980 -0.0008 0.0005 0.0009 4.2218 27.9520 49.3312 80.1680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5581 49.1357 80.1080 92.1707 98.0454 134.8913 219.4046 223.6381 229.1369 253.4719 310.6064 313.9432 336.5980 374.1276 443.0240 451.9757 493.5490 511.9532 587.9610 642.3535 734.5384 736.3642 772.2183 776.4964 781.1174 823.3713 855.1560 869.2336 896.1655 910.5533 920.6620 922.7571 927.1636 1001.1670 1010.9825 1018.0856 1046.4951 1051.7224 1063.5183 1068.6498 1080.1560 1096.7826 1098.2741 1122.2630 1140.6309 1159.5120 1175.2705 1177.7744 1231.9887 1243.3348 1259.3362 1280.5128 1282.6959 1293.4151 1311.3776 1332.0791 1338.0580 1339.7199 1344.8064 1358.4757 1364.3572 1384.7964 1386.6293 1389.1671 1394.4914 1396.3866 1406.5121 1419.5272 1428.8426 1484.2363 1485.8724 1486.2879 1494.1428 1495.5112 1499.8811 1501.3327 1501.7426 1508.1676 1531.1609 2960.9159 2977.9771 2984.7369 2989.3664 2991.5356 2992.8083 3000.3588 3007.2493 3008.3698 3018.1734 3018.5832 3018.9985 3020.3412 3021.5547 3022.1517 3024.9128 3030.3667 3033.8719 3044.6672 3078.7785 3080.3942 3082.6522 3105.5744 3.3867 1.6022 3.2552 2.5427 2.3121 1.7133 2.7839 1.7059 3.6038 1.1261 4.5499 2.4154 2.8304 1.6825 2.7697 2.0970 3.7994 1.7036 4.4360 2.7622 1.4330 1.6166 2.9581 1.3749 3.1628 2.9872 1.3743 1.4553 1.9037 2.3963 1.6446 1.8763 2.2067 2.4610 1.7040 2.5915 1.3421 2.1722 2.6659 2.1297 1.8159 2.0908 2.3317 1.6623 1.8038 1.1178 1.1056 1.5526 1.5101 1.4278 1.3353 1.4573 1.4335 1.2258 1.1941 1.1616 1.5982 1.0673 1.4114 1.3123 1.5046 1.4318 1.3300 1.3035 1.4305 1.3731 1.5328 1.2371 1.2121 1.0818 1.0669 1.0724 1.0827 1.0672 1.0394 1.0865 1.0908 1.0833 1.0854 1.0620 1.0933 1.0673 1.0618 1.0612 1.0597 1.0581 1.0745 1.0631 1.0999 1.0397 1.0983 1.1010 1.1034 1.1032 1.0806 1.0719 1.0742 1.1047 1.1027 1.0938 1.1013 1.0875 0.0011 0.0023 0.0123 0.0127 0.0131 0.0184 0.0790 0.0503 0.1115 0.0426 0.2586 0.1403 0.1889 0.1388 0.3203 0.2524 0.5453 0.2631 0.9035 0.6715 0.4555 0.5164 1.0393 0.4884 1.1370 1.1932 0.5921 0.6479 0.9008 1.1706 0.8213 0.9413 1.1176 1.4534 1.0261 1.5826 0.8660 1.4157 1.7766 1.4329 1.2483 1.4819 1.6571 1.2336 1.3827 0.8855 0.8997 1.2689 1.3504 1.3004 1.2477 1.4079 1.3896 1.2082 1.2099 1.2144 1.6859 1.1286 1.5039 1.4269 1.6502 1.6177 1.5067 1.4821 1.6389 1.5775 1.7866 1.4687 1.4580 1.4042 1.3879 1.3957 1.4241 1.4063 1.3776 1.4429 1.4494 1.4518 1.4993 5.4857 5.7126 5.6019 5.5904 5.5952 5.5923 5.6120 5.7254 5.6687 5.9031 5.5818 5.8980 5.9174 5.9353 5.9367 5.8254 5.7996 5.8256 6.0335 6.1582 6.1152 6.1663 6.1799 0.0242 0.2102 0.0040 0.1385 0.0109 0.2407 0.0827 0.0635 0.0661 0.0148 0.0282 0.1273 0.1874 0.0624 0.8857 0.2684 0.4598 2.3410 0.7424 0.1427 13.4336 2.9710 0.1495 0.3030 0.9491 0.0133 0.0201 1.0605 7.2838 7.1153 9.2672 0.4765 0.2216 22.6593 0.0065 0.1304 2.9725 19.9732 8.3339 1.3499 10.0452 25.2103 14.0411 9.3641 7.8560 0.0097 0.4666 12.0005 0.1579 13.7505 2.5519 32.0498 24.2660 1.7267 0.7524 0.3838 16.5903 0.3558 8.2841 0.0492 70.3935 10.2974 0.2243 2.7149 1.4355 0.0725 43.0808 5.2914 2.5225 0.0424 0.3810 0.7494 9.1997 1.0487 9.3690 5.5410 8.8623 8.6576 9.6962 27.5397 9.2704 8.9911 50.6249 76.5963 2.5945 2.4112 65.7897 159.1031 32.0779 49.4319 86.7013 2.0519 23.5528 33.3628 117.4206 122.3922 24.7519 58.4101 72.5862 65.7370 57.2783 73.3232 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