Gaussian 09 GINC-G1NODEA1 G1JESUS Title CardRequired AS64L-G09RevD.01 15-Apr-2019 Gaussian 09 24-Apr-2013 AS64L-G09RevD.01 36 36 (5D, 7F) TZVP RB3LYP TZVP FOpt #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 268.9298191999999 0 1 AuxInfo=1/0/N:25,26,18,20,19,22,1,15,16,4,6,7,14,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(8,9)(11,12)(14,15,16,17,18,19)/rA:36CHHCHCCFFFFFFBCCHCCCHCHHCCHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s6;s6;s7;s7;s7;s1;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18s20;s19s22;s19;s19;s20;s20;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/1482028.1.iqtc05.q/Gau-21594.inp" -scrdir="/scratch/1482028.1.iqtc05.q/" mem=15000MB nprocshared=4 #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conv 1/14=-1,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,16=1,25=1,30=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=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,16=1,25=1,30=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 1/14=-1,18=20,19=15,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 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 12 12 19 19 19 19 19 19 11 12 12 1 12 12 12 1 12 1 1 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 0 1 1 0 1 0 0 1 1 1 1 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 0.0000000 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/g09d01_prebuilt/g09/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 6 6 6 7 7 7 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 22 22 22 25 25 26 26 2 3 4 14 5 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 25 29 30 26 31 32 33 34 35 36 1.07 1.07 1.54 1.65 1.07 1.54 1.54 1.35 1.35 1.35 1.35 1.35 1.35 1.561 1.561 1.0943 1.5565 1.5567 1.5564 1.0943 1.5565 1.096 1.0956 1.5413 1.5414 1.0956 1.0961 1.5411 1.0955 1.096 1.5412 1.096 1.0956 1.0943 1.0892 1.0943 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 11 11 12 1 1 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 15 15 15 26 26 27 16 16 16 25 25 29 16 16 16 26 26 31 18 18 18 20 20 33 19 19 19 22 22 35 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 3 4 14 4 14 14 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 25 29 30 29 30 30 26 31 32 31 32 32 20 33 34 33 34 34 22 35 36 35 36 36 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 122.9368 122.9368 114.1264 112.9428 106.7392 106.5929 108.1337 108.119 114.4374 106.6428 112.9292 106.6833 108.1281 114.4703 108.1118 107.6526 109.5273 115.2289 105.9961 108.6859 109.3371 115.2219 109.5044 107.6508 109.3332 108.7091 106.0111 115.2117 109.5215 107.6422 109.3645 108.6959 105.9927 115.2358 107.604 109.5505 108.6774 109.342 106.0187 114.4712 108.668 109.5935 108.6582 109.6109 105.441 114.5137 108.6563 109.5964 108.6593 109.5843 105.4285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 2 2 3 3 4 4 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 16 16 16 1 1 1 15 15 15 14 14 14 17 17 17 19 19 19 14 14 14 17 17 17 18 18 18 14 14 14 21 21 21 22 22 22 14 14 14 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 27 27 27 28 28 28 16 16 16 29 29 29 30 30 30 16 16 16 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 5 6 7 5 6 7 5 6 7 15 16 15 16 15 16 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 25 29 30 25 29 30 25 29 30 26 31 32 26 31 32 26 31 32 20 33 34 20 33 34 20 33 34 22 35 36 22 35 36 22 35 36 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 19 35 36 90.36 -149.64 -29.64 -149.64 -29.64 90.36 -29.64 90.36 -149.64 120.5362 -59.4638 0.5362 -179.4638 -119.4639 60.5361 -60.0611 179.9389 59.9389 59.9389 -60.0611 179.9389 179.9389 59.9389 -60.0611 179.9921 59.9921 -60.0079 59.9921 -60.0079 179.9921 -60.0079 179.9921 59.9921 0.0578 118.7587 -118.5306 -179.9422 -61.2413 61.4694 -118.6444 -0.0204 118.6095 61.3556 179.9796 -61.3905 -70.8026 174.3818 50.6376 50.9893 -63.8263 172.4295 171.5377 56.7221 -67.0221 -50.8576 -174.5731 70.6064 -172.5579 63.7266 -51.0939 66.8855 -56.83 -171.6505 -50.9126 -174.6758 70.5212 -172.6301 63.6067 -51.1963 66.8135 -56.9497 -171.7527 50.6509 -70.7466 174.4254 -67.0521 171.5504 56.7224 172.3824 50.9849 -63.8431 -44.4118 -166.0654 79.1904 76.4675 -45.1861 -159.9302 -168.2563 70.0901 -44.6541 44.4461 166.1213 -79.1543 168.2519 -70.0729 44.6515 -76.4435 45.2317 159.9561 44.5758 166.2348 -79.017 168.4218 -69.9192 44.829 -76.2858 45.3732 160.1213 -44.3201 -165.9936 79.2868 76.4945 -45.179 -159.8986 -168.2045 70.122 -44.5976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 216 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= 463 RedAO= T EigKep= 6.13D-05 NBF= 463 NBsUse= 463 1.00D-06 EigRej= -1.00D+00 NBFU= 463 Berny optimization. local minimum Step number 21 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00206 0.00271 0.00370 0.00462 0.00524 0.00643 0.00852 0.00997 0.01980 0.02067 0.02429 0.02551 0.03144 0.03488 0.03586 0.03783 0.04056 0.04081 0.04319 0.04452 0.04600 0.04657 0.04676 0.04780 0.04917 0.05035 0.05107 0.05248 0.05324 0.05627 0.07204 0.07332 0.07766 0.08038 0.08148 0.08402 0.08507 0.08539 0.08665 0.08691 0.08755 0.08798 0.08929 0.09103 0.09472 0.09737 0.10033 0.12348 0.12449 0.12901 0.14035 0.16032 0.16568 0.17993 0.18567 0.19553 0.20709 0.21776 0.23272 0.24278 0.24941 0.25046 0.25205 0.25375 0.25535 0.25821 0.26155 0.26715 0.27007 0.27689 0.27754 0.28029 0.28096 0.28528 0.29392 0.31644 0.33794 0.34113 0.34133 0.34138 0.34169 0.34174 0.34179 0.34197 0.34315 0.34318 0.34328 0.34351 0.34909 0.35055 0.36739 0.36908 0.37155 0.37541 0.41069 0.54098 0.54931 0.55113 0.55323 0.55538 0.56339 -4.09048787e-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 2.07834 2.06548 2.90166 2.97655 2.06136 2.88915 2.88921 2.55984 2.54513 2.54834 2.54799 2.55936 2.54642 2.96679 2.96709 2.07027 2.93365 2.94293 2.93367 2.06926 2.94814 2.07186 2.07076 2.90610 2.90975 2.07054 2.07177 2.90921 2.07080 2.06852 2.90782 2.07303 2.07022 2.06795 2.05855 2.06813 2.05795 1.82568 1.88856 1.79136 1.91782 1.95268 2.06668 1.93639 1.93125 1.94808 1.84594 1.83912 1.95848 1.91818 1.96907 1.96688 1.86282 1.86618 1.87489 1.97309 1.90914 1.97052 1.86385 1.87298 1.86839 2.11641 2.20827 1.94793 1.96823 1.88990 1.86249 1.87656 1.87012 1.99901 1.91450 1.99198 1.83321 1.86706 1.99535 1.86473 1.88116 1.91279 2.00664 1.84888 1.89700 1.91057 2.01220 1.91083 1.87851 1.91270 1.89460 1.84755 2.01608 1.91050 1.87439 1.90956 1.89511 1.85078 2.00782 1.88557 1.90607 1.89889 1.91120 1.84740 1.98971 1.89971 1.91202 1.89749 1.91776 1.84110 1.98990 1.89942 1.91667 1.89942 1.91093 1.84152 1.31408 -2.92575 -0.73138 -2.98548 -0.94212 1.25224 -0.71207 1.33129 -2.75753 1.36169 -1.61072 -0.58649 2.72428 -2.84394 0.46683 -0.89485 -2.97146 1.18460 1.20347 -0.87314 -3.00027 -3.08336 1.12321 -1.00391 -3.09519 1.11365 -0.96477 1.08460 -0.98974 -3.06816 -0.91592 -2.99027 1.21450 0.16851 2.24283 -1.88021 -3.11913 -1.04481 1.11533 -2.28669 -0.19215 1.84436 1.01033 3.10488 -1.14181 -1.18694 3.09180 0.93140 0.94452 -1.05992 3.06286 3.02053 1.01608 -1.14432 -0.88870 -3.05449 1.22826 -3.00119 1.11620 -0.88423 1.20237 -0.96342 -2.96386 -0.85214 -3.01637 1.26495 -3.02128 1.09768 -0.90419 1.20134 -0.96288 -2.96475 0.95858 -1.16627 3.11533 -1.14084 3.01750 1.01592 3.08046 0.95561 -1.04597 -0.79480 -2.91615 1.36211 1.31490 -0.80645 -2.81138 -2.95638 1.20546 -0.79947 0.75395 2.87769 -1.39771 2.91876 -1.24069 0.76710 -1.35427 0.76947 2.77725 0.75047 2.87305 -1.40334 2.91519 -1.24542 0.76139 -1.35541 0.76717 2.77397 -0.79620 -2.91995 1.35857 1.32142 -0.80232 -2.80699 -2.95024 1.20921 -0.79546 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00008 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00004 -0.00002 -0.00003 -0.00011 -0.00009 -0.00010 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 2.07833 2.06548 2.90169 2.97659 2.06135 2.88915 2.88919 2.55986 2.54514 2.54834 2.54799 2.55938 2.54642 2.96679 2.96710 2.07027 2.93365 2.94292 2.93365 2.06926 2.94816 2.07186 2.07076 2.90611 2.90974 2.07054 2.07177 2.90921 2.07080 2.06852 2.90781 2.07303 2.07022 2.06794 2.05855 2.06813 2.05795 1.82566 1.88855 1.79140 1.91778 1.95268 2.06672 1.93641 1.93123 1.94808 1.84590 1.83909 1.95854 1.91815 1.96907 1.96689 1.86281 1.86619 1.87492 1.97309 1.90915 1.97050 1.86390 1.87295 1.86839 2.11639 2.20831 1.94791 1.96822 1.88990 1.86251 1.87655 1.87012 1.99900 1.91452 1.99202 1.83321 1.86709 1.99533 1.86467 1.88115 1.91278 2.00666 1.84888 1.89700 1.91057 2.01217 1.91084 1.87852 1.91271 1.89461 1.84755 2.01606 1.91051 1.87440 1.90955 1.89512 1.85078 2.00784 1.88555 1.90604 1.89889 1.91121 1.84740 1.98971 1.89971 1.91203 1.89749 1.91774 1.84111 1.98988 1.89943 1.91666 1.89941 1.91094 1.84152 1.31418 -2.92569 -0.73126 -2.98544 -0.94212 1.25230 -0.71204 1.33128 -2.75748 1.36197 -1.61042 -0.58621 2.72458 -2.84363 0.46716 -0.89518 -2.97177 1.18425 1.20312 -0.87346 -3.00063 -3.08372 1.12287 -1.00429 -3.09535 1.11343 -0.96498 1.08444 -0.98997 -3.06838 -0.91607 -2.99047 1.21430 0.16856 2.24286 -1.88018 -3.11910 -1.04480 1.11534 -2.28667 -0.19206 1.84438 1.01037 3.10498 -1.14176 -1.18699 3.09176 0.93137 0.94446 -1.05998 3.06281 3.02046 1.01603 -1.14437 -0.88877 -3.05456 1.22818 -3.00127 1.11614 -0.88431 1.20231 -0.96348 -2.96393 -0.85218 -3.01638 1.26492 -3.02139 1.09759 -0.90429 1.20130 -0.96290 -2.96478 0.95857 -1.16630 3.11533 -1.14086 3.01747 1.01590 3.08046 0.95559 -1.04597 -0.79477 -2.91613 1.36213 1.31494 -0.80642 -2.81135 -2.95634 1.20549 -0.79944 0.75401 2.87775 -1.39765 2.91882 -1.24063 0.76716 -1.35421 0.76953 2.77732 0.75047 2.87305 -1.40334 2.91517 -1.24543 0.76137 -1.35543 0.76715 2.77395 -0.79624 -2.91998 1.35852 1.32139 -0.80236 -2.80704 -2.95025 1.20918 -0.79549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001408 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.524934e-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 6 6 6 7 7 7 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 22 22 22 25 25 26 26 2 3 4 14 5 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 25 29 30 26 31 32 33 34 35 36 1.0998 1.093 1.5355 1.5751 1.0908 1.5289 1.5289 1.3546 1.3468 1.3485 1.3483 1.3544 1.3475 1.57 1.5701 1.0955 1.5524 1.5573 1.5524 1.095 1.5601 1.0964 1.0958 1.5378 1.5398 1.0957 1.0963 1.5395 1.0958 1.0946 1.5388 1.097 1.0955 1.0943 1.0893 1.0944 1.089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 11 11 12 1 1 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 15 15 15 26 26 27 16 16 16 25 25 29 16 16 16 26 26 31 18 18 18 20 20 33 19 19 19 22 22 35 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 3 4 14 4 14 14 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 25 29 30 29 30 30 26 31 32 31 32 32 20 33 34 33 34 34 22 35 36 35 36 36 104.604 108.2067 102.6372 109.8829 111.8804 118.4123 110.9467 110.6528 111.6168 105.7644 105.3737 112.2125 109.9037 112.8195 112.6941 106.7315 106.9244 107.4234 113.0499 109.3858 112.9026 106.7908 107.314 107.0507 121.2615 126.5245 111.6083 112.7713 108.2832 106.7129 107.5188 107.1499 114.5349 109.693 114.132 105.035 106.9749 114.3251 106.8414 107.7824 109.5949 114.972 105.933 108.6898 109.4678 115.2905 109.4827 107.6305 109.5896 108.5527 105.8567 115.513 109.4638 107.3944 109.4096 108.5819 106.0418 115.0396 108.035 109.2099 108.7982 109.5037 105.8481 114.002 108.8453 109.5509 108.718 109.8794 105.4875 114.0126 108.8287 109.8172 108.8285 109.488 105.5113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 2 2 3 3 4 4 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 16 16 16 1 1 1 15 15 15 14 14 14 17 17 17 19 19 19 14 14 14 17 17 17 18 18 18 14 14 14 21 21 21 22 22 22 14 14 14 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 27 27 27 28 28 28 16 16 16 29 29 29 30 30 30 16 16 16 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 5 6 7 5 6 7 5 6 7 15 16 15 16 15 16 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 25 29 30 25 29 30 25 29 30 26 31 32 26 31 32 26 31 32 20 33 34 20 33 34 20 33 34 22 35 36 22 35 36 22 35 36 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 19 35 75.2911 -167.6329 -41.9052 -171.0555 -53.9795 71.7482 -40.7988 76.2772 -157.995 78.0193 -92.2876 -33.6037 156.0895 -162.9457 26.7475 -51.271 -170.252 67.8724 68.9535 -50.0275 -171.903 -176.6635 64.3555 -57.5201 -177.3414 63.8075 -55.2771 62.1432 -56.7079 -175.7925 -52.4786 -171.3297 69.5857 9.6552 128.5047 -107.7283 -178.7129 -59.8634 63.9036 -131.0176 -11.0091 105.6739 57.8879 177.8963 -65.4206 -68.0068 177.1471 53.3652 54.1169 -60.7292 175.4889 173.0633 58.2172 -65.5646 -50.9188 -175.0095 70.3739 -171.9556 63.9538 -50.6628 68.8907 -55.2 -169.8166 -48.824 -172.8251 72.4761 -173.1064 62.8924 -51.8063 68.8319 -55.1692 -169.8679 54.9225 -66.8226 178.4955 -65.3651 172.8898 58.2079 176.4973 54.7521 -59.9297 -45.5387 -167.0831 78.0431 75.3382 -46.2062 -161.0801 -169.3879 69.0677 -45.8061 43.1979 164.8794 -80.083 167.2325 -71.086 43.9515 -77.5942 44.0872 159.1248 42.9986 164.6134 -80.4052 167.0281 -71.3571 43.6243 -77.6594 43.9554 158.9368 -45.619 -167.3006 77.8404 75.712 -45.9695 -160.8285 -169.036 69.2824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0434108875 PCM (using non-symmetric T matrix) 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 0 268.9298191999999 AuxInfo=1/0/N:25,26,18,20,19,22,1,15,16,4,6,7,14,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(8,9)(11,12)(14,15,16,17,18,19)/rA:36CHHCHCCFFFFFFBCCHCCCHCHHCCHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s6;s6;s7;s7;s7;s1;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18s20;s19s22;s19;s19;s20;s20;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.070000 0.000000 1.070000 1.747303 0.000000 1.540000 2.148263 2.148263 0.000000 2.148263 2.669396 2.978112 1.070000 0.000000 2.514809 3.385495 2.527404 1.540000 2.148263 0.000000 2.514809 2.527404 2.992037 1.540000 2.148263 2.514809 0.000000 2.854852 3.898624 2.806903 2.362224 2.618809 1.350000 3.700103 0.000000 3.700103 4.448561 3.836133 2.362224 2.619715 1.350000 2.853656 2.204541 0.000000 2.853656 3.597793 2.381012 2.362224 3.273000 1.350000 2.854852 2.204541 2.204541 0.000000 3.700104 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3.67135 3.67755 3.70543 3.72589 3.94507 4.00343 4.01759 4.04462 4.10675 4.14946 4.25094 4.28611 4.56027 4.57311 4.60466 4.67095 14.25985 21.84666 21.90721 22.12314 22.14885 22.16779 22.17683 22.20006 22.21306 22.25997 22.27216 22.28357 22.44951 56.88453 56.92915 56.96070 57.02805 57.04759 57.13710 1.6728 -1.1110 -2.7597 3.4130 -112.7623 -115.6945 -118.0283 1.7311 1.7142 -0.7022 2.7327 -0.1995 -2.5333 1.7311 1.7142 -0.7022 -151.6562 -166.9229 104.3434 -52.0884 -53.2112 38.6360 -45.8069 -58.0006 35.8613 1.1032 -1584.9096 -1444.5272 -3829.7756 36.1984 737.7657 40.3112 -104.7620 725.9829 -121.4091 -503.8114 -892.5560 -882.4242 -35.2592 245.7070 13.7810 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 0 268.9298191999999 AuxInfo=1/0/N:25,26,18,20,19,22,1,15,16,4,6,7,14,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(8,9)(11,12)(14,15,16,17,18,19)/rA:36CHHCHCCFFFFFFBCCHCCCHCHHCCHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s6;s6;s7;s7;s7;s1;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18s20;s19s22;s19;s19;s20;s20;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.099811 0.000000 1.093005 1.735058 0.000000 1.535495 2.150026 2.166560 0.000000 2.178355 2.595694 3.072482 1.090824 0.000000 2.520157 3.450590 2.712720 1.528873 2.105595 0.000000 2.534760 2.620416 2.874869 1.528904 2.100413 2.538179 0.000000 2.793899 3.854820 3.028318 2.362739 2.644158 1.354609 3.717539 0.000000 3.720742 4.530301 4.014969 2.397616 2.545546 1.346824 2.989371 2.167800 0.000000 2.996243 3.895233 2.662891 2.397258 3.276797 1.348525 2.926067 2.171875 2.172584 0.000000 3.740714 3.922644 4.086517 2.402051 2.632463 2.888906 1.348341 4.168649 2.698666 3.312968 0.000000 2.921055 2.480888 3.455580 2.355092 2.530906 3.707582 1.354354 4.715063 4.156193 4.212517 2.169644 0.000000 2.901547 2.966843 2.727715 2.399343 3.276956 3.040097 1.347507 4.232197 3.664806 2.800295 2.171462 2.172625 0.000000 1.575125 2.109169 2.226852 2.672145 2.824105 3.316887 3.962741 2.905101 4.459068 3.989899 5.043556 4.206004 4.470159 0.000000 2.740866 3.045335 2.895952 4.102151 4.382423 4.599794 5.272324 4.028408 5.832581 4.979290 6.449369 5.454378 5.511208 1.569955 0.000000 2.808938 3.227305 3.670029 3.297201 2.903446 3.847114 4.668347 3.211368 4.652366 4.862839 5.499706 4.807085 5.500683 1.570117 2.597221 0.000000 2.838227 3.078549 2.596106 4.311009 4.823561 4.775654 5.290740 4.375588 6.092572 4.866354 6.536075 5.519970 5.257179 2.235261 1.095541 3.565949 0.000000 3.836532 4.407772 3.904402 4.947857 5.169154 5.020487 6.298529 4.076524 6.161277 5.377881 7.340965 6.683339 6.560137 2.530603 1.552419 3.014512 2.152702 0.000000 3.646784 3.508699 4.003158 5.002661 5.082669 5.802505 6.018332 5.327952 6.964973 6.311158 7.229763 5.855096 6.357821 2.509233 1.557330 3.029757 2.152130 2.615935 0.000000 3.918188 4.555280 4.541692 4.351710 4.039395 4.403358 5.845045 3.340929 5.123938 5.328815 6.571289 6.197384 6.592671 2.553054 3.022435 1.552431 4.020003 2.580895 3.660253 0.000000 2.975084 3.408149 3.949418 2.926107 2.231143 3.472852 4.238903 3.014324 4.010550 4.677473 4.855112 4.402488 5.265206 2.251695 3.575380 1.095006 4.447157 4.003091 4.028794 2.145151 0.000000 3.658430 3.616461 4.557669 4.331145 3.847737 5.203887 5.452510 4.732094 5.992824 6.195149 6.357210 5.205283 6.302942 2.483948 3.014752 1.560088 3.997464 3.688214 2.582052 2.615180 2.150066 0.000000 3.793200 4.561963 3.655373 4.759692 5.127250 4.534661 6.108269 3.540415 5.672034 4.708690 7.078454 6.701822 6.255457 2.794601 2.156775 3.461744 2.412064 1.096383 3.529066 2.940115 4.281956 4.455783 0.000000 4.736743 5.197448 4.684663 5.953889 6.217282 6.043226 7.241438 5.116405 7.213252 6.283500 8.336657 7.574509 7.399746 3.490234 2.179862 3.995428 2.482670 1.095799 2.849487 3.506953 5.028762 4.410246 1.749983 0.000000 4.486565 5.080208 4.847786 5.294479 5.215238 5.311575 6.762850 4.192715 6.226497 5.961996 7.648440 7.114044 7.286438 2.990669 2.605908 2.615116 3.513819 1.537844 3.229484 1.539486 3.513339 3.270126 2.155829 2.165408 0.000000 4.254871 4.118444 4.910378 5.309106 5.064039 6.149912 6.399023 5.593970 7.123266 6.931785 7.466410 6.126987 7.020570 2.944584 2.616297 2.614136 3.516032 3.270283 1.539772 3.229211 3.514627 1.538752 4.264130 3.638545 3.133127 0.000000 4.595663 4.472575 4.787478 6.007665 6.145852 6.716025 7.012637 6.163477 7.916928 7.115636 8.250504 6.865997 7.242491 3.472681 2.182658 3.987342 2.501376 2.826286 1.095680 4.338479 5.032498 3.505564 3.784721 2.620180 3.544341 2.168575 0.000000 3.493643 3.043291 3.832496 4.883311 5.023504 5.895840 5.652944 5.668974 7.066320 6.345942 6.919597 5.309679 5.918015 2.788707 2.159040 3.524781 2.386574 3.523073 1.096331 4.470040 4.367704 2.958432 4.293772 3.780097 4.243269 2.155707 1.748967 0.000000 4.836107 5.387106 5.553325 5.115265 4.610613 5.187890 6.570458 4.148032 5.715318 6.223053 7.184659 6.836676 7.442105 3.502828 3.978519 2.178205 5.023502 3.502651 4.334985 1.095821 2.486676 2.822267 3.938160 4.294392 2.166122 3.539714 4.964904 5.156508 0.000000 3.926791 4.760566 4.443927 4.095952 3.862904 3.786203 5.620320 2.571213 4.397443 4.682639 6.210309 6.195094 6.334346 2.854585 3.517265 2.150403 4.356296 2.957450 4.469636 1.094614 2.381648 3.521005 2.904374 3.944101 2.154569 4.241884 5.159254 5.213139 1.749840 0.000000 3.472825 3.149969 4.445052 4.060185 3.541918 5.193482 4.929776 5.005691 5.943919 6.181856 5.841943 4.451443 5.818787 2.732162 3.470577 2.167254 4.281049 4.460948 2.946237 3.530598 2.416521 1.097002 5.155525 5.192444 4.267069 2.158482 3.944019 2.910120 3.781674 4.294700 0.000000 4.616017 4.610555 5.557780 5.071897 4.412245 5.856494 6.195016 5.312415 6.472506 6.956956 6.954103 5.924586 7.162668 3.453228 3.992172 2.181446 5.022036 4.405981 3.507560 2.843063 2.467754 1.095512 5.182848 5.089534 3.633110 2.166454 4.297342 3.946135 2.609733 3.771933 1.749269 0.000000 5.295783 6.001562 5.556117 5.982342 5.929064 5.743915 7.485348 4.493117 6.567362 6.318212 8.285329 7.966264 7.973365 3.900755 3.518514 3.519563 4.287167 2.156308 4.256337 2.156106 4.273205 4.294335 2.385774 2.543097 1.094309 4.186371 4.441130 5.283298 2.557690 2.370166 5.307114 4.531142 0.000000 5.137548 5.551727 5.570133 6.030056 5.860190 6.228636 7.448779 5.177522 7.135758 6.930165 8.376674 7.633802 8.015429 3.570421 2.996310 3.030331 3.943196 2.161673 3.079479 2.167299 3.974059 3.154042 3.037870 2.405101 1.089337 2.685922 3.214650 4.151540 2.399203 3.035045 4.211007 3.357495 1.738045 0.000000 4.968518 4.615981 5.644174 6.009440 5.716260 7.003218 6.938131 6.562044 7.947758 7.793979 8.011940 6.465290 7.567791 3.842971 3.523706 3.527248 4.279356 4.295130 2.157855 4.255617 4.287386 2.156958 5.305178 4.537706 4.186060 1.094405 2.560170 2.373250 4.435322 5.281546 2.387079 2.545544 5.211067 3.611104 0.000000 5.014276 5.040248 5.612834 6.024342 5.754121 6.671994 7.237265 5.921016 7.611943 7.459636 8.257185 7.076329 7.866674 3.544913 3.026931 3.001038 3.977761 3.151860 2.166525 3.077226 3.937899 2.161435 4.206756 3.360361 2.683806 1.089021 2.402946 3.036031 3.207849 4.147800 3.038746 2.403999 3.609885 1.923117 1.738145 0.000000 0.6338813 0.2334599 0.2060122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 470 471 472 473 474 MxSgAt= 36 MxSgA2= 36. 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 -0.0421052614 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0426889145 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0431228508 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0421647162 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0426648796 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0423490176 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0423701462 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0424040924 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0423575853 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0423169613 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0423155919 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0422553296 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0422948578 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0422836782 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0422762859 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0422714674 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0422789813 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0422812921 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0422832534 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 -0.0422832160 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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= 463 RedAO= T EigKep= 6.83D-05 NBF= 463 NBsUse= 463 1.00D-06 EigRej= -1.00D+00 NBFU= 463 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 475 475 476 476 476 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1091.36593014466 -1091.55707499686 -0.191144852197 -1091.88637851885 -0.329303521995 -1091.89577737277 -0.009398853917 -1091.89792204736 -0.002144674597 -1091.89805277292 -0.000130725556 -1091.89805704030 -0.000004267380 -1091.89805750684 -0.000000466544 -1091.89805753639 -0.000000029547 -1091.89805754010 -0.000000003711 -1091.89805754028 -0.000000000174 -1091.89805754029 -0.000000000010 -1091.89805754 12 1.087151738029e+03 -5.929030473806e+03 2.070346455973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 721378 IEndB= 721378 NGot= 1966080000 MDV= 1965608069 LenX= 1965608069 LenY= 1965375263 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. 6.58148865e-01 -4.37106449e-01 -1.08574124e+00 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 6 6 9 9 9 9 9 9 5 6 6 1 6 6 6 1 6 1 1 6 6 1 1 1 1 1 1 1 1 1 1 0.032183091 0.018190282 -0.024948631 -0.001377703 -0.014404818 0.001147963 -0.014280988 0.000093444 -0.001910656 -0.025072324 -0.006738133 -0.004508715 0.012931088 0.002910864 0.008207998 0.010895260 -0.027893834 0.007015795 0.011707796 0.019065526 -0.020450452 -0.005440932 0.006027525 0.006869503 -0.006258130 0.013271039 -0.010159018 0.005668636 0.018046612 -0.002358155 -0.006126526 -0.015099828 0.007913201 -0.004884337 0.002555313 0.009271224 0.004996702 -0.011333447 0.012756698 -0.022759194 -0.005636659 0.018123833 0.005348289 -0.001740273 -0.000185613 -0.000619645 0.003194444 -0.003444007 0.000343336 0.000271041 -0.000511864 -0.000304403 0.001565143 -0.000168113 0.000241554 0.000427875 -0.000292737 0.000715428 -0.000694786 -0.000653539 0.001463043 -0.000841429 0.000139748 -0.000250820 0.000161319 0.000147411 0.001051625 -0.001202198 -0.002607726 0.000100391 -0.000094657 -0.000289968 -0.000498730 -0.000047663 0.000078006 -0.000234844 0.000187642 0.000112722 -0.000191637 -0.000156316 -0.000150327 -0.000068878 -0.000251688 -0.000179494 0.000194296 0.000169951 0.000314560 0.000385615 0.000677842 0.000086173 0.000002022 -0.000291699 -0.000059993 -0.000017070 -0.000145250 0.000273706 -0.000062578 -0.000054755 0.000095447 0.000190028 -0.000173323 0.000215444 0.000032386 -0.000072868 0.000073191 -0.000001847 0.000057762 0.000036384 0.032183091 0.008452715 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1091.91337849273 -1091.91339624767 -0.000017754935 -1091.91339639308 -0.000000145414 -1091.91339642203 -0.000000028949 -1091.91339642568 -0.000000003652 -1091.91339642591 -0.000000000235 -1091.91339642594 -0.000000000025 -1091.91339643 7 1.087135931716e+03 -5.897504236997e+03 2.054535948392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 721378 IEndB= 721378 NGot= 1966080000 MDV= 1965608069 LenX= 1965608069 LenY= 1965375263 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/g09d01_prebuilt/g09/l716.exe) PT150643.900S Tue Apr 16 06:47:57 2019 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 C C F F F F F F B C C H C C C H C H H C C H H H H H H H H H H -0.458185 0.185836 0.188672 -0.254983 0.244124 0.434133 0.462392 -0.154061 -0.148250 -0.143394 -0.151288 -0.159592 -0.146158 -0.015447 -0.078865 -0.115966 0.155302 -0.293332 -0.288983 -0.263782 0.161737 -0.300866 0.141415 0.130752 -0.222485 -0.220218 0.133295 0.129385 0.137868 0.123709 0.129221 0.134414 0.140341 0.122466 0.139544 0.121251 0.00000 -24.72818 -10.44469 -10.44291 -10.23844 -10.17543 -10.16949 -10.16757 -10.16415 -10.16342 -10.16186 -10.15884 -10.15036 -10.14730 -6.73319 -1.33501 -1.32969 -1.24598 -1.24496 -1.24194 -1.24138 -0.85858 -0.82889 -0.77087 -0.75829 -0.72977 -0.72571 -0.68419 -0.67197 -0.66498 -0.62223 -0.61910 -0.61188 -0.60739 -0.59303 -0.57912 -0.57237 -0.54481 -0.53343 -0.49907 -0.49334 -0.49047 -0.48591 -0.48381 -0.47763 -0.46420 -0.45838 -0.44668 -0.44232 -0.43798 -0.43442 -0.43094 -0.42659 -0.42515 -0.41895 -0.41580 -0.40835 -0.40750 -0.39390 -0.38694 -0.38204 -0.35702 -0.34512 -0.33755 -0.33589 -0.33503 -0.32570 -0.29312 -0.27701 -0.26491 -0.02126 0.02113 0.04217 0.04656 0.05988 0.06527 0.07294 0.07986 0.08147 0.08728 0.09027 0.10020 0.10929 0.11180 0.11760 0.12337 0.12409 0.13291 0.13603 0.13781 0.14257 0.14773 0.15006 0.16335 0.17833 0.17954 0.18596 0.18878 0.20081 0.20663 0.21796 0.21884 0.22308 0.22647 0.23060 0.23171 0.23651 0.23941 0.24095 0.24409 0.25398 0.26306 0.26726 0.27267 0.27382 0.28517 0.28914 0.29253 0.29877 0.30708 0.31380 0.32430 0.32898 0.33668 0.34626 0.35573 0.37007 0.38498 0.38795 0.40060 0.40465 0.40704 0.40984 0.40998 0.41997 0.42081 0.42593 0.42970 0.43253 0.43902 0.44246 0.44542 0.45083 0.45495 0.45849 0.46535 0.47042 0.47188 0.47876 0.48307 0.48739 0.49120 0.49642 0.49896 0.50657 0.51620 0.52507 0.53732 0.54258 0.54267 0.54836 0.55472 0.56028 0.56584 0.57672 0.58730 0.59961 0.60449 0.60585 0.62263 0.63381 0.64234 0.65880 0.66610 0.68304 0.69585 0.70358 0.71773 0.72723 0.73740 0.75349 0.75585 0.76589 0.77592 0.78344 0.78817 0.80603 0.80832 0.83729 0.84334 0.85865 0.86972 0.87148 0.91078 0.93303 0.98244 0.99991 1.00999 1.02561 1.04150 1.05626 1.06976 1.09461 1.11036 1.13988 1.15080 1.16618 1.21375 1.23143 1.24159 1.24800 1.26571 1.27937 1.29104 1.30073 1.30688 1.31013 1.31887 1.32565 1.33233 1.33481 1.35036 1.35956 1.36068 1.37204 1.37282 1.38036 1.39152 1.39889 1.41197 1.41927 1.43479 1.43867 1.44473 1.44983 1.45528 1.45988 1.46619 1.47347 1.48158 1.49300 1.50437 1.51885 1.53096 1.54423 1.54693 1.55740 1.56953 1.58041 1.58679 1.60066 1.60333 1.61991 1.62075 1.63354 1.64413 1.65353 1.66923 1.67246 1.67991 1.68707 1.69821 1.70343 1.71882 1.72198 1.73048 1.73847 1.74351 1.74599 1.76368 1.76784 1.77224 1.77675 1.78229 1.79236 1.80802 1.81048 1.82457 1.82710 1.85749 1.86744 1.87403 1.87982 1.89423 1.91361 1.92358 1.92847 1.94256 1.95526 1.97461 1.98792 1.99756 2.01285 2.01962 2.02997 2.03367 2.04321 2.07913 2.08439 2.09139 2.10690 2.11956 2.12646 2.13716 2.15305 2.16941 2.18635 2.19528 2.21184 2.21269 2.23049 2.25969 2.30755 2.32466 2.33123 2.36111 2.37530 2.37617 2.39218 2.39497 2.42489 2.43225 2.43617 2.44812 2.46255 2.46560 2.47638 2.50726 2.51916 2.52854 2.54821 2.55452 2.56131 2.57997 2.59601 2.60826 2.62725 2.62741 2.63585 2.64317 2.64634 2.66910 2.67822 2.70714 2.71852 2.72604 2.73972 2.76391 2.77274 2.78648 2.79863 2.81040 2.83675 2.84351 2.85970 2.89341 2.90691 2.91862 2.92365 2.95287 2.96796 2.99293 3.00312 3.00691 3.01006 3.01266 3.01496 3.02261 3.02662 3.03341 3.04771 3.05170 3.05878 3.06574 3.08236 3.09927 3.12507 3.13029 3.14547 3.15335 3.15915 3.16876 3.17584 3.17671 3.19061 3.21406 3.23391 3.24093 3.25385 3.25879 3.26902 3.27215 3.27883 3.29142 3.29617 3.30927 3.31824 3.32306 3.34219 3.34852 3.36192 3.37834 3.38881 3.39203 3.39986 3.40173 3.41491 3.43318 3.43600 3.43741 3.44351 3.44832 3.46042 3.46264 3.47683 3.48791 3.49554 3.50028 3.50864 3.51201 3.57581 3.62031 3.63191 3.63748 3.65425 3.66642 3.67471 3.71861 3.93704 3.99166 4.02210 4.03858 4.09965 4.11993 4.28481 4.30487 4.58197 4.59863 4.63073 4.67467 14.29491 21.83822 21.88447 22.09902 22.13214 22.15286 22.17391 22.17840 22.19199 22.21817 22.25626 22.29679 22.40896 56.89099 56.90950 56.93385 57.00009 57.06941 57.11083 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 C C F F F F F F B C C H C C C H C H H C C H H H H H H H H H H -0.422973 0.191726 0.195664 -0.252510 0.224562 0.452581 0.463761 -0.163809 -0.149530 -0.152131 -0.153757 -0.167460 -0.152558 -0.012584 -0.092918 -0.099975 0.152553 -0.286069 -0.285981 -0.290951 0.151812 -0.286498 0.128640 0.134213 -0.213701 -0.219798 0.134615 0.131171 0.126627 0.131805 0.127914 0.136578 0.137931 0.118612 0.139389 0.123050 0.00000 5.34961123e-01 -4.39164126e-01 -1.18877826e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3597 -1.1162 -3.0216 3.4964 -114.1239 -115.9779 -118.9953 -1.1077 2.5374 -1.5111 2.2418 0.3878 -2.6296 -1.1077 2.5374 -1.5111 -159.5251 -144.0145 87.9328 -53.9388 -48.3814 31.9983 -45.5703 -51.1285 29.6920 -2.6299 -1696.3908 -1343.5297 -4000.7538 -153.3508 777.9296 -144.1967 -13.2992 772.8456 -21.5276 -509.7274 -942.7314 -895.4006 -6.7973 259.7368 -55.8715 0 -1091.9133964 4.315E-9 5.884E-6 1.6667167,0.2883284,-1.9550451,-0.8235836,1.8864694,-1.1234305 C01 [X(C12H17B1F6)] 0.5349611 -0.4391641 -1.1887783 -0.000001130 -0.000005773 -0.000002461 0.000004063 -0.000005158 0.000003940 -0.000002251 -0.000009088 0.000002965 -0.000008857 -0.000000746 0.000010714 0.000000733 0.000005137 0.000002565 -0.000013251 0.000000136 0.000001466 0.000019652 -0.000012649 0.000007669 0.000000494 0.000004279 -0.000004667 0.000000571 -0.000001628 0.000002997 -0.000001757 -0.000009591 -0.000001531 0.000003238 0.000003375 -0.000002553 0.000008198 -0.000018637 -0.000005858 0.000003704 -0.000008378 0.000005109 0.000005330 -0.000001139 0.000002972 -0.000002431 -0.000000957 0.000000004 -0.000000666 0.000010761 -0.000004431 -0.000003571 -0.000006075 0.000001405 -0.000007930 -0.000000854 -0.000001675 0.000001642 -0.000002188 0.000001586 -0.000001309 0.000007672 0.000000675 0.000006081 -0.000001583 -0.000004412 0.000005383 0.000001665 -0.000001171 -0.000011035 -0.000001862 -0.000000072 -0.000009144 -0.000002709 -0.000000179 -0.000007294 0.000006132 -0.000003892 0.000005143 0.000004628 0.000001378 -0.000000513 -0.000004231 0.000000042 0.000004409 -0.000005839 0.000001263 -0.000002875 0.000011522 -0.000003357 -0.000005177 0.000006298 -0.000003229 0.000009216 0.000004691 0.000000225 0.000007249 0.000010726 -0.000000961 -0.000011412 0.000007348 -0.000002426 -0.000003870 0.000004478 -0.000001381 0.000008784 0.000002120 0.000000315 0.000000582 0.000008118 -0.000003032 268.9298191999999 AuxInfo=1/0/N:25,26,18,20,19,22,1,15,16,4,6,7,14,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(8,9)(11,12)(14,15,16,17,18,19)/rA:36CHHCHCCFFFFFFBCCHCCCHCHHCCHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s6;s6;s7;s7;s7;s1;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18s20;s19s22;s19;s19;s20;s20;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-G1NODEA1 G1JESUS TitleCard Required AS64L-G09RevD.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 0 268.9298191999999 AuxInfo=1/0/N:25,26,18,20,19,22,1,15,16,4,6,7,14,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(8,9)(11,12)(14,15,16,17,18,19)/rA:36CHHCHCCFFFFFFBCCHCCCHCHHCCHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s6;s6;s7;s7;s7;s1;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18s20;s19s22;s19;s19;s20;s20;s22;s22;s25;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. 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 12 12 19 19 19 19 19 19 11 12 12 1 12 12 12 1 12 1 1 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 0 1 1 0 1 0 0 1 1 1 1 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 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -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 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/1482028.1.iqtc05.q/Gau-21595.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 6 6 6 7 7 7 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 22 22 22 25 25 26 26 2 3 4 14 5 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 25 29 30 26 31 32 33 34 35 36 1.0998 1.093 1.5355 1.5751 1.0908 1.5289 1.5289 1.3546 1.3468 1.3485 1.3483 1.3544 1.3475 1.57 1.5701 1.0955 1.5524 1.5573 1.5524 1.095 1.5601 1.0964 1.0958 1.5378 1.5398 1.0957 1.0963 1.5395 1.0958 1.0946 1.5388 1.097 1.0955 1.0943 1.0893 1.0944 1.089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 11 11 12 1 1 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 15 15 15 26 26 27 16 16 16 25 25 29 16 16 16 26 26 31 18 18 18 20 20 33 19 19 19 22 22 35 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 3 4 14 4 14 14 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 25 29 30 29 30 30 26 31 32 31 32 32 20 33 34 33 34 34 22 35 36 35 36 36 104.604 108.2067 102.6372 109.8829 111.8804 118.4123 110.9467 110.6528 111.6168 105.7644 105.3737 112.2125 109.9037 112.8195 112.6941 106.7315 106.9244 107.4234 113.0499 109.3858 112.9026 106.7908 107.314 107.0507 121.2615 126.5245 111.6083 112.7713 108.2832 106.7129 107.5188 107.1499 114.5349 109.693 114.132 105.035 106.9749 114.3251 106.8414 107.7824 109.5949 114.972 105.933 108.6898 109.4678 115.2905 109.4827 107.6305 109.5896 108.5527 105.8567 115.513 109.4638 107.3944 109.4096 108.5819 106.0418 115.0396 108.035 109.2099 108.7982 109.5037 105.8481 114.002 108.8453 109.5509 108.718 109.8794 105.4875 114.0126 108.8287 109.8172 108.8285 109.488 105.5113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 14 2 2 3 3 4 4 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 16 16 16 1 1 1 15 15 15 14 14 14 17 17 17 19 19 19 14 14 14 17 17 17 18 18 18 14 14 14 21 21 21 22 22 22 14 14 14 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 27 27 27 28 28 28 16 16 16 29 29 29 30 30 30 16 16 16 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 5 6 7 5 6 7 5 6 7 15 16 15 16 15 16 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 25 29 30 25 29 30 25 29 30 26 31 32 26 31 32 26 31 32 20 33 34 20 33 34 20 33 34 22 35 36 22 35 36 22 35 36 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 19 35 36 75.2911 -167.6329 -41.9052 -171.0555 -53.9795 71.7482 -40.7988 76.2772 -157.995 78.0193 -92.2876 -33.6037 156.0895 -162.9457 26.7475 -51.271 -170.252 67.8724 68.9535 -50.0275 -171.903 -176.6635 64.3555 -57.5201 -177.3414 63.8075 -55.2771 62.1432 -56.7079 -175.7925 -52.4786 -171.3297 69.5857 9.6552 128.5047 -107.7283 -178.7129 -59.8634 63.9036 -131.0176 -11.0091 105.6739 57.8879 177.8963 -65.4206 -68.0068 177.1471 53.3652 54.1169 -60.7292 175.4889 173.0633 58.2172 -65.5646 -50.9188 -175.0095 70.3739 -171.9556 63.9538 -50.6628 68.8907 -55.2 -169.8166 -48.824 -172.8251 72.4761 -173.1064 62.8924 -51.8063 68.8319 -55.1692 -169.8679 54.9225 -66.8226 178.4955 -65.3651 172.8898 58.2079 176.4973 54.7521 -59.9297 -45.5387 -167.0831 78.0431 75.3382 -46.2062 -161.0801 -169.3879 69.0677 -45.8061 43.1979 164.8794 -80.083 167.2325 -71.086 43.9515 -77.5942 44.0872 159.1248 42.9986 164.6134 -80.4052 167.0281 -71.3571 43.6243 -77.6594 43.9554 158.9368 -45.619 -167.3006 77.8404 75.712 -45.9695 -160.8285 -169.036 69.2824 -45.5766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00127 0.00163 0.00209 0.00268 0.00384 0.00557 0.00577 0.00737 0.01052 0.01750 0.02022 0.02070 0.02301 0.02880 0.02915 0.03376 0.03584 0.03704 0.03818 0.03825 0.03836 0.03871 0.03919 0.04052 0.04134 0.04471 0.04583 0.04607 0.04658 0.04759 0.05046 0.05996 0.06067 0.06591 0.07070 0.07305 0.07524 0.07564 0.07646 0.07684 0.07953 0.08689 0.09161 0.09192 0.09256 0.10220 0.10238 0.10700 0.10736 0.10863 0.11742 0.13397 0.14264 0.16251 0.16620 0.17474 0.19032 0.19409 0.19719 0.20643 0.21697 0.21953 0.22169 0.22950 0.23365 0.23965 0.24422 0.24859 0.25036 0.25061 0.25789 0.26174 0.26330 0.26939 0.28288 0.28848 0.30351 0.31779 0.31816 0.31901 0.32084 0.32126 0.32160 0.32198 0.32240 0.32530 0.32657 0.32803 0.32879 0.33090 0.33457 0.33523 0.33637 0.33724 0.33792 0.34177 0.34459 0.35023 0.37886 0.42653 0.51482 0.52133 Angle between quadratic step and forces= 77.77 degrees. 1 2 0.00045566 0.00000013 0.00000009 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 2.07834 2.06548 2.90166 2.97655 2.06136 2.88915 2.88921 2.55984 2.54513 2.54834 2.54799 2.55936 2.54642 2.96679 2.96709 2.07027 2.93365 2.94293 2.93367 2.06926 2.94814 2.07186 2.07076 2.90610 2.90975 2.07054 2.07177 2.90921 2.07080 2.06852 2.90782 2.07303 2.07022 2.06795 2.05855 2.06813 2.05795 1.82568 1.88856 1.79136 1.91782 1.95268 2.06668 1.93639 1.93125 1.94808 1.84594 1.83912 1.95848 1.91818 1.96907 1.96688 1.86282 1.86618 1.87489 1.97309 1.90914 1.97052 1.86385 1.87298 1.86839 2.11641 2.20827 1.94793 1.96823 1.88990 1.86249 1.87656 1.87012 1.99901 1.91450 1.99198 1.83321 1.86706 1.99535 1.86473 1.88116 1.91279 2.00664 1.84888 1.89700 1.91057 2.01220 1.91083 1.87851 1.91270 1.89460 1.84755 2.01608 1.91050 1.87439 1.90956 1.89511 1.85078 2.00782 1.88557 1.90607 1.89889 1.91120 1.84740 1.98971 1.89971 1.91202 1.89749 1.91776 1.84110 1.98990 1.89942 1.91667 1.89942 1.91093 1.84152 1.31408 -2.92575 -0.73138 -2.98548 -0.94212 1.25224 -0.71207 1.33129 -2.75753 1.36169 -1.61072 -0.58649 2.72428 -2.84394 0.46683 -0.89485 -2.97146 1.18460 1.20347 -0.87314 -3.00027 -3.08336 1.12321 -1.00391 -3.09519 1.11365 -0.96477 1.08460 -0.98974 -3.06816 -0.91592 -2.99027 1.21450 0.16851 2.24283 -1.88021 -3.11913 -1.04481 1.11533 -2.28669 -0.19215 1.84436 1.01033 3.10488 -1.14181 -1.18694 3.09180 0.93140 0.94452 -1.05992 3.06286 3.02053 1.01608 -1.14432 -0.88870 -3.05449 1.22826 -3.00119 1.11620 -0.88423 1.20237 -0.96342 -2.96386 -0.85214 -3.01637 1.26495 -3.02128 1.09768 -0.90419 1.20134 -0.96288 -2.96475 0.95858 -1.16627 3.11533 -1.14084 3.01750 1.01592 3.08046 0.95561 -1.04597 -0.79480 -2.91615 1.36211 1.31490 -0.80645 -2.81138 -2.95638 1.20546 -0.79947 0.75395 2.87769 -1.39771 2.91876 -1.24069 0.76710 -1.35427 0.76947 2.77725 0.75047 2.87305 -1.40334 2.91519 -1.24542 0.76139 -1.35541 0.76717 2.77397 -0.79620 -2.91995 1.35857 1.32142 -0.80232 -2.80699 -2.95024 1.20921 -0.79546 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00006 0.00003 0.00008 0.00004 -0.00006 0.00001 -0.00005 -0.00003 0.00008 -0.00006 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00006 0.00008 -0.00003 -0.00002 0.00009 -0.00006 -0.00001 0.00000 -0.00001 -0.00003 0.00006 0.00007 0.00003 -0.00003 -0.00010 -0.00003 -0.00001 0.00005 0.00001 -0.00002 -0.00001 -0.00006 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00005 -0.00001 0.00004 -0.00001 0.00003 0.00001 0.00006 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00008 0.00000 -0.00004 -0.00011 -0.00004 0.00002 -0.00005 0.00002 0.00060 0.00070 0.00060 0.00070 0.00058 0.00068 -0.00059 -0.00055 -0.00061 -0.00060 -0.00056 -0.00062 -0.00063 -0.00059 -0.00064 -0.00025 -0.00029 -0.00029 -0.00029 -0.00034 -0.00034 -0.00025 -0.00030 -0.00029 0.00017 0.00020 0.00021 0.00009 0.00012 0.00013 0.00002 0.00008 0.00004 0.00012 0.00018 0.00013 -0.00025 -0.00023 -0.00026 -0.00023 -0.00021 -0.00023 -0.00023 -0.00022 -0.00024 -0.00031 -0.00028 -0.00030 -0.00027 -0.00024 -0.00025 -0.00025 -0.00022 -0.00023 -0.00025 -0.00019 -0.00021 -0.00032 -0.00027 -0.00029 -0.00020 -0.00014 -0.00017 -0.00023 -0.00023 -0.00021 -0.00021 -0.00021 -0.00019 -0.00017 -0.00017 -0.00015 0.00017 0.00016 0.00014 0.00015 0.00014 0.00013 0.00015 0.00014 0.00012 0.00020 0.00019 0.00018 0.00017 0.00016 0.00015 0.00018 0.00017 0.00016 0.00010 0.00009 0.00008 0.00004 0.00004 0.00002 0.00006 0.00005 0.00004 0.00009 0.00008 0.00006 0.00008 0.00007 0.00005 0.00009 0.00009 0.00006 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00018 0.00013 -0.00025 -0.00023 -0.00026 -0.00023 -0.00021 -0.00023 -0.00023 -0.00022 -0.00024 -0.00031 -0.00028 -0.00030 -0.00027 -0.00024 -0.00025 -0.00025 -0.00022 -0.00023 -0.00025 -0.00019 -0.00021 -0.00032 -0.00027 -0.00029 -0.00020 -0.00014 -0.00017 -0.00023 -0.00023 -0.00021 -0.00021 -0.00021 -0.00019 -0.00017 -0.00017 -0.00015 0.00017 0.00016 0.00014 0.00015 0.00014 0.00013 0.00015 0.00014 0.00012 0.00020 0.00019 0.00018 0.00017 0.00016 0.00015 0.00018 0.00017 0.00016 0.00010 0.00009 0.00008 0.00004 0.00004 0.00002 0.00006 0.00005 0.00004 0.00009 0.00008 0.00006 0.00008 0.00007 0.00005 0.00009 0.00009 0.00006 2.07834 2.06547 2.90168 2.97659 2.06135 2.88914 2.88919 2.55988 2.54514 2.54831 2.54797 2.55939 2.54644 2.96680 2.96711 2.07027 2.93364 2.94293 2.93367 2.06926 2.94816 2.07186 2.07076 2.90612 2.90973 2.07054 2.07177 2.90921 2.07080 2.06852 2.90782 2.07303 2.07022 2.06794 2.05855 2.06813 2.05795 1.82569 1.88853 1.79132 1.91776 1.95271 2.06676 1.93643 1.93120 1.94810 1.84588 1.83909 1.95856 1.91812 1.96909 1.96690 1.86281 1.86619 1.87491 1.97309 1.90915 1.97050 1.86388 1.87296 1.86839 2.11635 2.20835 1.94790 1.96821 1.88998 1.86244 1.87654 1.87012 1.99901 1.91447 1.99204 1.83328 1.86710 1.99532 1.86463 1.88112 1.91278 2.00669 1.84889 1.89698 1.91057 2.01214 1.91084 1.87854 1.91270 1.89463 1.84754 2.01603 1.91050 1.87442 1.90955 1.89514 1.85078 2.00788 1.88553 1.90603 1.89888 1.91121 1.84741 1.98972 1.89969 1.91206 1.89750 1.91771 1.84111 1.98988 1.89944 1.91663 1.89940 1.91097 1.84152 1.31407 -2.92582 -0.73139 -2.98552 -0.94223 1.25220 -0.71205 1.33123 -2.75751 1.36229 -1.61002 -0.58589 2.72498 -2.84336 0.46751 -0.89544 -2.97201 1.18399 1.20287 -0.87371 -3.00089 -3.08399 1.12263 -1.00456 -3.09544 1.11336 -0.96506 1.08431 -0.99008 -3.06849 -0.91617 -2.99056 1.21421 0.16868 2.24303 -1.88001 -3.11903 -1.04469 1.11546 -2.28666 -0.19206 1.84440 1.01045 3.10505 -1.14167 -1.18719 3.09157 0.93114 0.94429 -1.06014 3.06262 3.02029 1.01586 -1.14456 -0.88902 -3.05477 1.22796 -3.00146 1.11597 -0.88448 1.20212 -0.96364 -2.96409 -0.85239 -3.01656 1.26473 -3.02160 1.09741 -0.90448 1.20114 -0.96303 -2.96492 0.95835 -1.16650 3.11513 -1.14105 3.01728 1.01573 3.08029 0.95544 -1.04612 -0.79463 -2.91599 1.36225 1.31505 -0.80631 -2.81125 -2.95623 1.20560 -0.79935 0.75414 2.87788 -1.39753 2.91892 -1.24053 0.76725 -1.35410 0.76963 2.77741 0.75056 2.87314 -1.40326 2.91523 -1.24538 0.76141 -1.35535 0.76722 2.77401 -0.79611 -2.91986 1.35863 1.32150 -0.80225 -2.80694 -2.95014 1.20929 -0.79540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002621 0.000456 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.383536e-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 -0.0422832160 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.099811 0.000000 1.093005 1.735058 0.000000 1.535495 2.150026 2.166560 0.000000 2.178355 2.595694 3.072482 1.090824 0.000000 2.520157 3.450590 2.712720 1.528873 2.105595 0.000000 2.534760 2.620416 2.874869 1.528904 2.100413 2.538179 0.000000 2.793899 3.854820 3.028318 2.362739 2.644158 1.354609 3.717539 0.000000 3.720742 4.530301 4.014969 2.397616 2.545546 1.346824 2.989371 2.167800 0.000000 2.996243 3.895233 2.662891 2.397258 3.276797 1.348525 2.926067 2.171875 2.172584 0.000000 3.740714 3.922644 4.086517 2.402051 2.632463 2.888906 1.348341 4.168649 2.698666 3.312968 0.000000 2.921055 2.480888 3.455580 2.355092 2.530906 3.707582 1.354354 4.715063 4.156193 4.212517 2.169644 0.000000 2.901547 2.966843 2.727715 2.399343 3.276956 3.040097 1.347507 4.232197 3.664806 2.800295 2.171462 2.172625 0.000000 1.575125 2.109169 2.226852 2.672145 2.824105 3.316887 3.962741 2.905101 4.459068 3.989899 5.043556 4.206004 4.470159 0.000000 2.740866 3.045335 2.895952 4.102151 4.382423 4.599794 5.272324 4.028408 5.832581 4.979290 6.449369 5.454378 5.511208 1.569955 0.000000 2.808938 3.227305 3.670029 3.297201 2.903446 3.847114 4.668347 3.211368 4.652366 4.862839 5.499706 4.807085 5.500683 1.570117 2.597221 0.000000 2.838227 3.078549 2.596106 4.311009 4.823561 4.775654 5.290740 4.375588 6.092572 4.866354 6.536075 5.519970 5.257179 2.235261 1.095541 3.565949 0.000000 3.836532 4.407772 3.904402 4.947857 5.169154 5.020487 6.298529 4.076524 6.161277 5.377881 7.340965 6.683339 6.560137 2.530603 1.552419 3.014512 2.152702 0.000000 3.646784 3.508699 4.003158 5.002661 5.082669 5.802505 6.018332 5.327952 6.964973 6.311158 7.229763 5.855096 6.357821 2.509233 1.557330 3.029757 2.152130 2.615935 0.000000 3.918188 4.555280 4.541692 4.351710 4.039395 4.403358 5.845045 3.340929 5.123938 5.328815 6.571289 6.197384 6.592671 2.553054 3.022435 1.552431 4.020003 2.580895 3.660253 0.000000 2.975084 3.408149 3.949418 2.926107 2.231143 3.472852 4.238903 3.014324 4.010550 4.677473 4.855112 4.402488 5.265206 2.251695 3.575380 1.095006 4.447157 4.003091 4.028794 2.145151 0.000000 3.658430 3.616461 4.557669 4.331145 3.847737 5.203887 5.452510 4.732094 5.992824 6.195149 6.357210 5.205283 6.302942 2.483948 3.014752 1.560088 3.997464 3.688214 2.582052 2.615180 2.150066 0.000000 3.793200 4.561963 3.655373 4.759692 5.127250 4.534661 6.108269 3.540415 5.672034 4.708690 7.078454 6.701822 6.255457 2.794601 2.156775 3.461744 2.412064 1.096383 3.529066 2.940115 4.281956 4.455783 0.000000 4.736743 5.197448 4.684663 5.953889 6.217282 6.043226 7.241438 5.116405 7.213252 6.283500 8.336657 7.574509 7.399746 3.490234 2.179862 3.995428 2.482670 1.095799 2.849487 3.506953 5.028762 4.410246 1.749983 0.000000 4.486565 5.080208 4.847786 5.294479 5.215238 5.311575 6.762850 4.192715 6.226497 5.961996 7.648440 7.114044 7.286438 2.990669 2.605908 2.615116 3.513819 1.537844 3.229484 1.539486 3.513339 3.270126 2.155829 2.165408 0.000000 4.254871 4.118444 4.910378 5.309106 5.064039 6.149912 6.399023 5.593970 7.123266 6.931785 7.466410 6.126987 7.020570 2.944584 2.616297 2.614136 3.516032 3.270283 1.539772 3.229211 3.514627 1.538752 4.264130 3.638545 3.133127 0.000000 4.595663 4.472575 4.787478 6.007665 6.145852 6.716025 7.012637 6.163477 7.916928 7.115636 8.250504 6.865997 7.242491 3.472681 2.182658 3.987342 2.501376 2.826286 1.095680 4.338479 5.032498 3.505564 3.784721 2.620180 3.544341 2.168575 0.000000 3.493643 3.043291 3.832496 4.883311 5.023504 5.895840 5.652944 5.668974 7.066320 6.345942 6.919597 5.309679 5.918015 2.788707 2.159040 3.524781 2.386574 3.523073 1.096331 4.470040 4.367704 2.958432 4.293772 3.780097 4.243269 2.155707 1.748967 0.000000 4.836107 5.387106 5.553325 5.115265 4.610613 5.187890 6.570458 4.148032 5.715318 6.223053 7.184659 6.836676 7.442105 3.502828 3.978519 2.178205 5.023502 3.502651 4.334985 1.095821 2.486676 2.822267 3.938160 4.294392 2.166122 3.539714 4.964904 5.156508 0.000000 3.926791 4.760566 4.443927 4.095952 3.862904 3.786203 5.620320 2.571213 4.397443 4.682639 6.210309 6.195094 6.334346 2.854585 3.517265 2.150403 4.356296 2.957450 4.469636 1.094614 2.381648 3.521005 2.904374 3.944101 2.154569 4.241884 5.159254 5.213139 1.749840 0.000000 3.472825 3.149969 4.445052 4.060185 3.541918 5.193482 4.929776 5.005691 5.943919 6.181856 5.841943 4.451443 5.818787 2.732162 3.470577 2.167254 4.281049 4.460948 2.946237 3.530598 2.416521 1.097002 5.155525 5.192444 4.267069 2.158482 3.944019 2.910120 3.781674 4.294700 0.000000 4.616017 4.610555 5.557780 5.071897 4.412245 5.856494 6.195016 5.312415 6.472506 6.956956 6.954103 5.924586 7.162668 3.453228 3.992172 2.181446 5.022036 4.405981 3.507560 2.843063 2.467754 1.095512 5.182848 5.089534 3.633110 2.166454 4.297342 3.946135 2.609733 3.771933 1.749269 0.000000 5.295783 6.001562 5.556117 5.982342 5.929064 5.743915 7.485348 4.493117 6.567362 6.318212 8.285329 7.966264 7.973365 3.900755 3.518514 3.519563 4.287167 2.156308 4.256337 2.156106 4.273205 4.294335 2.385774 2.543097 1.094309 4.186371 4.441130 5.283298 2.557690 2.370166 5.307114 4.531142 0.000000 5.137548 5.551727 5.570133 6.030056 5.860190 6.228636 7.448779 5.177522 7.135758 6.930165 8.376674 7.633802 8.015429 3.570421 2.996310 3.030331 3.943196 2.161673 3.079479 2.167299 3.974059 3.154042 3.037870 2.405101 1.089337 2.685922 3.214650 4.151540 2.399203 3.035045 4.211007 3.357495 1.738045 0.000000 4.968518 4.615981 5.644174 6.009440 5.716260 7.003218 6.938131 6.562044 7.947758 7.793979 8.011940 6.465290 7.567791 3.842971 3.523706 3.527248 4.279356 4.295130 2.157855 4.255617 4.287386 2.156958 5.305178 4.537706 4.186060 1.094405 2.560170 2.373250 4.435322 5.281546 2.387079 2.545544 5.211067 3.611104 0.000000 5.014276 5.040248 5.612834 6.024342 5.754121 6.671994 7.237265 5.921016 7.611943 7.459636 8.257185 7.076329 7.866674 3.544913 3.026931 3.001038 3.977761 3.151860 2.166525 3.077226 3.937899 2.161435 4.206756 3.360361 2.683806 1.089021 2.402946 3.036031 3.207849 4.147800 3.038746 2.403999 3.609885 1.923117 1.738145 0.000000 0.6338813 0.2334599 0.2060122 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= 463 RedAO= T EigKep= 6.83D-05 NBF= 463 NBsUse= 463 1.00D-06 EigRej= -1.00D+00 NBFU= 463 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 475 475 476 476 476 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1091.91339642594 -1091.91339643 1 1.087135932240e+03 -5.897504236735e+03 2.054535947607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 721378 IEndB= 721378 NGot= 1966080000 MDV= 1965608069 LenX= 1965608069 LenY= 1965375263 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. 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. MDV= 1966079173 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.88D-12 1.00D-08 XBig12= 9.51D+01 1.76D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.88D-12 1.00D-08 XBig12= 7.79D+00 3.26D-01. 108 vectors produced by pass 2 Test12= 2.88D-12 1.00D-08 XBig12= 8.91D-02 2.33D-02. 108 vectors produced by pass 3 Test12= 2.88D-12 1.00D-08 XBig12= 4.30D-04 1.39D-03. 108 vectors produced by pass 4 Test12= 2.88D-12 1.00D-08 XBig12= 1.01D-06 8.48D-05. 43 vectors produced by pass 5 Test12= 2.88D-12 1.00D-08 XBig12= 1.51D-09 3.22D-06. 3 vectors produced by pass 6 Test12= 2.88D-12 1.00D-08 XBig12= 2.24D-12 2.05D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 586 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.888 1.452 160.257 -7.097 0.331 177.784 204.086 -1.052 201.240 -1.358 0.172 207.161 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT50037.500S Tue Apr 16 10:27:49 2019 -24.72818 -10.44469 -10.44291 -10.23844 -10.17543 -10.16949 -10.16757 -10.16415 -10.16342 -10.16186 -10.15884 -10.15036 -10.14730 -6.73319 -1.33501 -1.32969 -1.24598 -1.24496 -1.24194 -1.24138 -0.85858 -0.82889 -0.77087 -0.75829 -0.72977 -0.72571 -0.68419 -0.67197 -0.66498 -0.62223 -0.61910 -0.61188 -0.60739 -0.59303 -0.57912 -0.57237 -0.54481 -0.53343 -0.49907 -0.49334 -0.49047 -0.48591 -0.48381 -0.47763 -0.46420 -0.45838 -0.44668 -0.44232 -0.43798 -0.43442 -0.43094 -0.42659 -0.42515 -0.41895 -0.41580 -0.40835 -0.40750 -0.39390 -0.38694 -0.38204 -0.35702 -0.34512 -0.33755 -0.33589 -0.33503 -0.32570 -0.29312 -0.27701 -0.26491 -0.02126 0.02113 0.04217 0.04656 0.05988 0.06527 0.07294 0.07986 0.08147 0.08728 0.09027 0.10020 0.10929 0.11180 0.11760 0.12337 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57.11083 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 C C F F F F F F B C C H C C C H C H H C C H H H H H H H H H H -0.422973 0.191726 0.195664 -0.252509 0.224562 0.452581 0.463762 -0.163809 -0.149530 -0.152131 -0.153757 -0.167460 -0.152558 -0.012584 -0.092918 -0.099976 0.152553 -0.286069 -0.285981 -0.290951 0.151812 -0.286498 0.128640 0.134213 -0.213701 -0.219799 0.134615 0.131171 0.126627 0.131805 0.127914 0.136578 0.137931 0.118612 0.139389 0.123050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 7 8 9 10 11 12 13 14 15 16 18 19 20 22 25 26 C C C C F F F F F F B C C C C C C C C -0.035583 -0.027948 0.452581 0.463762 -0.163809 -0.149530 -0.152131 -0.153757 -0.167460 -0.152558 -0.012584 0.059635 0.051837 -0.023216 -0.020196 -0.032520 -0.022005 0.042842 0.042640 0.00000 5.34960293e-01 -4.39164116e-01 -1.18877720e+00 1.62888449e+02 1.45180848e+00 1.60257241e+02 -7.09694917e+00 3.30506678e-01 1.77784046e+02 -3.1194 0.0002 0.0009 0.0010 5.9516 9.1750 22.1986 38.0207 39.5205 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 20.5829 37.9868 39.2293 56.2452 69.5546 95.0824 111.4301 148.8200 186.4669 224.1408 226.5869 250.0915 303.7208 305.3722 317.0276 324.7872 331.3873 339.8533 377.2997 447.4035 474.6868 484.5159 512.2953 533.8913 543.2655 548.3531 586.9340 589.0222 649.7798 668.3183 719.6688 742.6404 772.9540 779.6984 782.9761 823.3060 846.7666 856.7306 879.3621 909.8443 920.9904 922.9483 927.4672 1010.0887 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