Gaussian 16 GINC-IRENE4390 PENASFRA h_biphenylene ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 192.96749999999997 0 1 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;/rC:1.8946,2.4778,-.1777;1.8544,2.5522,-1.593;1.5551,4.0249,-1.5089;1.5413,3.9465,-.0993;1.3706,5.1888,-2.2025;1.2582,5.0397,.6997;1.1378,6.3246,-1.3983;1.3982,5.2561,-3.2827;1.0743,6.2565,-.0177;.9814,7.2872,-1.8734;.8585,7.1664,.5276;2.0818,1.4722,-2.3932;2.0636,1.5171,-3.4758;2.3492,.2562,-1.7148;2.5288,-.6433,-2.2936;2.3934,.1906,-.3371;2.1961,1.3245,.5147;2.6159,-.7678,.1218;2.4358,1.2107,2.0613;1.1679,4.9577,2.0899;1.051,6.1892,2.8433;.0727,6.6803,2.7173;1.1796,5.9602,3.903;1.8368,6.889,2.5543;.3309,3.891,2.616;.6252,3.6638,3.6433;-.7333,4.1716,2.6063;.4414,2.985,2.0215;3.0322,2.0625,2.619;2.0689,.2621,2.6597; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_biphenylene.log nprocshared=128 mem=30GB chk=h_biphenylene.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 h_biphenylene 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 22 23 24 26 27 28 1.4177 1.5127 1.3785 1.5051 1.3633 1.4118 1.3674 1.3834 1.411 1.0827 1.4244 1.3955 1.3837 1.0848 1.0826 1.0837 1.4179 1.0845 1.3799 1.4319 1.0856 1.5693 1.18 1.18 1.4484 1.4544 1.1019 1.0918 1.0912 1.0925 1.1006 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.6633 123.4715 146.8605 90.0724 122.6579 147.2554 90.1939 146.2343 123.5306 89.9929 147.6756 122.3312 114.7275 123.7477 121.5248 114.2371 122.8319 122.9301 122.4525 119.2382 118.2969 122.593 119.3398 118.0581 123.4243 115.4684 121.1074 119.1503 121.6334 119.2153 123.4929 118.0704 118.4162 113.1953 126.096 120.5176 119.3815 120.7027 119.8584 118.2574 116.1487 112.8886 113.0234 108.488 110.448 108.0033 108.8564 107.8658 109.7349 111.4899 110.7447 108.7666 108.2355 107.7782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 6 6 6 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 26 27 28 26 27 28 2.0346 -178.9907 -177.3783 1.5964 -2.1692 177.6166 176.935 -3.2793 -3.2038 171.7572 177.8702 -7.1689 -2.18 175.161 179.4159 -3.243 -179.39 0.6567 -1.2858 178.7609 2.0432 -177.8212 -176.1843 3.9512 -177.8737 2.0484 -1.0639 178.8582 176.2338 -3.4376 -4.0197 176.3089 -1.2822 -179.982 178.7938 0.094 1.7121 -179.4048 -178.6169 0.2662 171.6025 -49.3035 -8.0405 131.0535 0.9434 -177.9533 179.6549 0.7582 179.3848 -0.9636 -0.5697 179.0819 -0.8905 -179.2158 178.7609 0.4356 2.8827 -172.3916 -178.7974 5.9283 -39.2738 143.4872 135.3487 -41.8903 70.7039 -169.5481 -51.5201 -69.6504 50.0976 168.1256 157.8753 -81.5566 38.4444 -60.8862 59.6819 179.6828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00580 0.00987 0.01212 0.01322 0.01401 0.01566 0.01764 0.01868 0.01914 0.01976 0.01996 0.02071 0.02109 0.02117 0.02123 0.02171 0.02282 0.02289 0.02351 0.02546 0.04708 0.06307 0.07240 0.07287 0.07523 0.07720 0.13962 0.15711 0.15948 0.15970 0.15998 0.15999 0.16000 0.16001 0.16003 0.16026 0.16040 0.16096 0.16126 0.16290 0.20963 0.21842 0.22158 0.22365 0.22414 0.23178 0.23728 0.23953 0.24731 0.25048 0.25908 0.26867 0.27807 0.29975 0.31587 0.33355 0.33483 0.33834 0.34565 0.34613 0.34701 0.34801 0.35376 0.35426 0.35471 0.35509 0.35570 0.35673 0.36125 0.37745 0.38864 0.39522 0.41169 0.41364 0.42510 0.42941 0.46917 0.47680 0.47902 0.48636 0.50310 0.50846 0.51322 -2.58288674e-08 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 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 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 2.68212 2.84562 2.61392 2.84460 2.57392 2.66825 2.58412 2.61559 2.66591 2.04567 2.69042 2.63437 2.61616 2.04991 2.04575 2.04812 2.68722 2.04894 2.60033 2.71575 2.05125 2.90294 2.25454 2.26349 2.73879 2.75173 2.08249 2.06300 2.06189 2.06408 2.08070 2.05656 1.56797 2.14862 2.56443 1.56813 2.13850 2.57564 1.57323 2.55267 2.15502 1.57261 2.57122 2.13860 2.00073 2.16095 2.12147 1.99092 2.14275 2.14951 2.13948 2.07981 2.06375 2.13996 2.08247 2.06060 2.15026 2.02361 2.10929 2.07774 2.11943 2.08585 2.15296 2.07439 2.05570 1.98127 2.18154 2.11562 2.11337 2.08502 2.08413 2.05814 2.02132 1.96512 1.97226 1.89321 1.92715 1.88413 1.90072 1.88392 1.91589 1.94008 1.93303 1.89720 1.88685 1.88954 0.03422 -3.14141 -3.05430 0.05326 -0.03648 -3.12991 3.02358 -0.06986 -0.06732 2.97022 -3.11153 -0.07399 -0.03649 3.02265 -3.12455 -0.06542 -3.13425 -0.00027 -0.05616 3.07782 0.03439 -3.13803 -3.05233 0.05843 -3.05741 0.07469 -0.01472 3.11738 3.02313 -0.11812 -0.06133 3.08060 -0.01882 -3.14136 3.13203 0.00949 0.02822 -3.13278 -3.11371 0.00848 2.95624 -0.92404 -0.18498 2.21793 0.01172 -3.11069 3.13443 0.01202 3.13043 -0.03093 -0.01859 3.10324 0.01292 -3.11094 3.13465 0.01080 0.03561 -3.00632 -3.12354 0.11771 -0.02201 -3.12426 3.00799 -0.09426 1.24694 -2.94777 -0.88667 -1.17846 0.91001 2.97111 2.77066 -1.41293 0.68842 -1.07114 1.02845 3.12980 -0.00000 -0.00001 -0.00000 0.00001 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 -0.00001 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 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00010 -0.00009 0.00016 -0.00001 -0.00015 -0.00001 -0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00004 -0.00003 0.00002 -0.00012 -0.00007 0.00004 0.00003 0.00017 0.00017 0.00016 0.00014 -0.00001 -0.00002 0.00003 0.00022 -0.00005 0.00014 -0.00000 -0.00004 0.00010 0.00007 -0.00003 -0.00003 -0.00016 -0.00016 -0.00014 -0.00021 0.00009 0.00002 0.00012 0.00016 0.00011 0.00016 0.00000 -0.00000 0.00007 0.00007 -0.00002 -0.00003 -0.00007 -0.00008 -0.00009 -0.00022 -0.00004 -0.00017 -0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00004 0.00002 0.00000 0.00006 -0.00002 0.00005 -0.00003 -0.00016 -0.00016 -0.00007 -0.00007 0.00012 -0.00002 0.00012 -0.00003 0.00000 -0.00001 0.00000 0.00016 0.00015 0.00015 0.00044 0.00043 0.00050 0.00032 0.00031 0.00037 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00004 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00001 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-0.00000 0.00002 0.00001 0.00005 0.00004 -0.00006 -0.00007 0.00005 0.00005 0.00008 -0.00016 -0.00005 -0.00028 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00003 0.00004 0.00009 -0.00006 -0.00000 -0.00001 0.00004 0.00004 -0.00010 -0.00001 -0.00015 0.00001 -0.00010 0.00016 0.00005 -0.00002 -0.00001 -0.00002 0.00024 0.00024 0.00024 0.00051 0.00050 0.00057 0.00028 0.00027 0.00033 2.68209 2.84563 2.61391 2.84461 2.57394 2.66826 2.58412 2.61556 2.66592 2.04567 2.69042 2.63440 2.61615 2.04991 2.04576 2.04812 2.68720 2.04894 2.60034 2.71574 2.05125 2.90293 2.25453 2.26352 2.73879 2.75174 2.08250 2.06300 2.06189 2.06408 2.08069 2.05656 1.56797 2.14863 2.56442 1.56814 2.13850 2.57564 1.57322 2.55271 2.15501 1.57261 2.57123 2.13861 2.00074 2.16095 2.12146 1.99094 2.14274 2.14951 2.13948 2.07981 2.06375 2.13995 2.08247 2.06061 2.15023 2.02361 2.10932 2.07775 2.11944 2.08583 2.15295 2.07439 2.05571 1.98127 2.18162 2.11555 2.11353 2.08497 2.08403 2.05809 2.02122 1.96510 1.97227 1.89320 1.92714 1.88413 1.90071 1.88392 1.91585 1.94011 1.93304 1.89720 1.88682 1.88956 0.03413 -3.14135 -3.05446 0.05325 -0.03639 -3.13003 3.02378 -0.06986 -0.06733 2.97034 -3.11168 -0.07400 -0.03640 3.02296 -3.12470 -0.06534 -3.13430 -0.00027 -0.05593 3.07810 0.03431 -3.13799 -3.05256 0.05833 -3.05765 0.07442 -0.01469 3.11738 3.02350 -0.11787 -0.06121 3.08060 -0.01879 -3.14135 3.13209 0.00953 0.02816 -3.13284 -3.11366 0.00853 2.95632 -0.92419 -0.18503 2.21764 0.01172 -3.11069 3.13444 0.01203 3.13041 -0.03090 -0.01855 3.10333 0.01286 -3.11094 3.13465 0.01084 0.03565 -3.00642 -3.12355 0.11756 -0.02200 -3.12436 3.00816 -0.09421 1.24693 -2.94778 -0.88669 -1.17822 0.91026 2.97135 2.77117 -1.41243 0.68899 -1.07086 1.02872 3.13014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001009 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.290234e-08 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 22 23 24 26 27 28 1.4193 1.5058 1.3832 1.5053 1.3621 1.412 1.3675 1.3841 1.4107 1.0825 1.4237 1.394 1.3844 1.0848 1.0826 1.0838 1.422 1.0843 1.376 1.4371 1.0855 1.5362 1.1931 1.1978 1.4493 1.4562 1.102 1.0917 1.0911 1.0923 1.1011 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.838 123.1068 146.9312 89.8469 122.5273 147.5735 90.1392 146.2575 123.4736 90.1042 147.3203 122.5329 114.6334 123.8133 121.551 114.0716 122.7706 123.1578 122.5832 119.1642 118.2439 122.6106 119.317 118.0634 123.2006 115.9443 120.8537 119.0456 121.4343 119.5106 123.3555 118.854 117.7831 113.5186 124.993 121.2158 121.0873 119.463 119.4118 117.923 115.8133 112.5929 113.0023 108.4727 110.4175 107.9527 108.9031 107.9406 109.7725 111.1586 110.7543 108.7018 108.1084 108.2624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 6 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 26 27 28 26 27 1.9604 -179.9897 -174.9983 3.0516 -2.09 -179.3307 173.2382 -4.0025 -3.8572 170.1809 -178.2774 -4.2393 -2.0908 173.1849 -179.0237 -3.748 -179.5791 -0.0154 -3.2175 176.3462 1.9706 -179.7962 -174.8854 3.3479 -175.1768 4.2793 -0.8434 178.6127 173.2128 -6.7678 -3.5138 176.5056 -1.0781 -179.9865 179.4522 0.5438 1.6171 -179.4949 -178.4023 0.4856 169.3802 -52.9433 -10.5986 127.0778 0.6717 -178.2295 179.5897 0.6885 179.3603 -1.7723 -1.065 177.8025 0.7402 -178.2435 179.6024 0.6187 2.0403 -172.2496 -178.9659 6.7442 -1.2609 -179.0069 172.3453 -5.4007 71.4445 -168.8946 -50.8026 -67.521 52.1399 170.232 158.7471 -80.955 39.4436 -61.372 58.9259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 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 0 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;/rC:1.8946,2.4778,-.1778;1.8544,2.5522,-1.593;1.5551,4.0249,-1.5089;1.5412,3.9465,-.0993;1.3706,5.1888,-2.2025;1.2582,5.0397,.6997;1.1378,6.3246,-1.3983;1.3982,5.2561,-3.2827;1.0743,6.2565,-.0177;.9814,7.2872,-1.8734;.8585,7.1664,.5276;2.0818,1.4722,-2.3932;2.0636,1.5171,-3.4758;2.3492,.2562,-1.7148;2.5288,-.6433,-2.2936;2.3934,.1906,-.3371;2.1961,1.3245,.5147;2.6159,-.7678,.1218;2.4358,1.2107,2.0613;1.1679,4.9577,2.0899;1.051,6.1892,2.8433;.0727,6.6803,2.7173;1.1796,5.9602,3.903;1.8368,6.889,2.5543;.3309,3.891,2.616;.6252,3.6638,3.6433;-.7333,4.1716,2.6063;.4414,2.985,2.0215;3.0322,2.0625,2.619;2.0689,.2621,2.6597; 0.000000 1.417735 0.000000 2.068991 1.505110 0.000000 1.512650 2.067094 1.411786 0.000000 3.424018 2.749026 1.367430 2.448626 0.000000 2.781815 3.435022 2.448661 1.383391 2.908219 0.000000 4.106139 3.844736 2.339861 2.739597 1.410994 2.463138 0.000000 4.195982 3.220901 2.164945 3.445210 1.082679 3.990784 2.181884 0.000000 3.869996 4.100133 2.726639 2.358101 2.449663 1.424430 1.383702 3.430146 0.000000 5.180658 4.822886 3.332322 3.823706 2.159360 3.427601 1.084765 2.507049 2.124714 0.000000 4.853269 5.174857 3.808104 3.350682 3.409783 2.170752 2.120330 4.296438 1.082580 2.407168 0.000000 2.440192 1.363305 2.752392 3.417036 3.788845 4.792883 5.042475 3.946669 5.435715 5.940939 6.515488 0.000000 3.439308 2.158832 3.227489 4.192328 3.947587 5.522045 5.318417 3.802675 5.949707 6.085482 7.028152 1.083681 0.000000 2.739480 2.351945 3.856984 4.108646 5.052387 5.468323 6.196243 5.325600 6.364659 7.164564 7.416333 1.417938 2.184640 0.000000 3.823606 3.340202 4.832757 5.182263 5.946668 6.547571 7.161517 6.087596 7.409537 8.090897 8.469949 2.164474 2.506193 1.084549 0.000000 2.346389 2.728577 4.096072 3.858710 5.432148 5.087041 6.350494 5.943604 6.215867 7.396989 7.194856 2.442796 3.423416 1.379938 2.131066 0.000000 1.378532 2.462947 3.434767 2.771385 4.795543 3.836229 5.457114 5.523949 5.085853 6.536924 5.993079 2.913872 3.997320 2.476946 3.445169 1.431883 0.000000 3.338239 3.813527 5.172464 4.840285 6.514179 5.992052 7.402533 7.025728 7.192790 8.457828 8.136634 3.410028 4.297503 2.119602 2.420187 1.085633 2.169879 0.000000 2.629052 3.935942 4.630534 3.599084 5.927944 4.231111 6.309192 6.782398 5.624594 7.383829 6.349081 4.476244 5.558100 3.895857 4.734051 2.606716 1.569269 2.776438 0.000000 3.438027 4.452029 3.737777 2.440184 4.303359 1.395487 3.746547 5.385806 2.477409 4.600934 2.723020 5.751671 6.604317 6.162390 7.241360 5.487931 4.091244 6.225032 3.955792 0.000000 4.859300 5.792504 4.886689 3.732173 5.153932 2.441132 4.244655 6.206416 2.861927 4.843305 2.520813 7.122740 7.923721 7.593554 8.674893 6.921003 5.513496 7.632488 5.226321 1.448413 0.000000 5.418605 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304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10461 0.88447 0.16065 0.22251 0.23773 0.77547 0.41327 0.51187 0.53663 0.44831 0.29497 0.17156 0.14847 -0.26734 0.04128 -0.07205 0.18937 0.02421 0.01047 0.01943 0.01416 0.01416 1.10445 0.88454 0.17436 0.22184 0.23859 0.76324 0.44652 0.51041 0.53281 0.42633 0.35358 0.11931 0.14158 -0.44521 -0.06702 -0.16041 0.24011 0.02371 0.00979 0.01952 0.01283 0.01293 1.10450 0.88451 0.16865 0.22582 0.23592 0.76698 0.43477 0.51399 0.53233 0.42839 0.34917 0.10951 0.15630 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0.00619 0.01195 0.00619 1.13284 0.85383 0.03628 0.20808 0.21050 0.67493 0.09257 0.41205 0.42070 0.49031 0.06336 0.27520 0.12382 0.15157 -0.00581 0.07136 0.02103 0.01559 0.01033 0.02322 0.00616 0.00204 1.09530 0.89602 0.30752 0.24887 0.23952 0.83707 0.68000 0.58112 0.56372 0.70108 0.55750 0.35077 0.31191 -0.32651 -0.05311 -0.12129 -0.08624 0.01043 0.00544 0.00802 0.00523 0.00581 1.10435 0.88492 0.22333 0.19866 0.21539 0.73718 0.52810 0.48467 0.51273 0.49450 0.34261 0.21000 0.31552 0.07116 -0.00671 -0.02782 0.01457 0.01665 0.00428 0.01353 0.00979 0.02163 0.27180 0.47909 0.06638 0.00347 0.01081 0.00580 0.00424 0.27284 0.48089 0.05031 -0.00617 0.00520 0.00384 0.01244 0.27296 0.47811 0.05836 0.00435 0.00967 0.00703 0.00498 1.10437 0.88491 0.20441 0.20858 0.22256 0.73883 0.49596 0.50074 0.52451 0.50209 0.27527 0.25156 0.33944 0.14303 0.02599 -0.01497 0.01300 0.01408 0.00580 0.01308 0.01942 0.01351 0.27345 0.47852 0.04453 -0.01720 0.00448 0.00465 0.01200 0.27163 0.48274 0.06096 -0.01402 0.01165 0.00467 0.00443 0.27380 0.46811 0.08880 0.07915 0.00448 0.01096 0.00733 0.26474 0.54460 0.19054 -0.05752 0.00080 0.00828 0.00511 0.26324 0.55855 0.18951 -0.01542 0.00122 0.00859 0.00389 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H 0.115810 0.436209 0.006231 -0.191727 -0.501057 -0.297081 -0.201187 0.193650 0.018143 0.239459 0.201363 -0.429011 0.214418 -0.306045 0.231446 -0.265324 0.268889 0.246850 -0.289978 0.181803 -0.369050 0.158407 0.180663 0.164542 -0.486152 0.199571 0.177940 0.067359 0.043450 -0.009592 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.381771 -0.374885 -0.347689 -0.292845 -0.273050 -0.016851 0.007826 0.039082 0.045711 0.049721 1.171493 1.131049 1.143337 1.368107 1.375362 1.002000 1.216892 0.137129 0.138228 0.118622 6.186665321365D+02 -1.0874 1.6511 -0.1058 1.9798 -102.7319 -74.7260 -84.7229 -3.4494 -4.4037 5.7231 -15.3383 12.6676 2.6707 -3.4494 -4.4037 5.7231 -480.1677 -816.1783 -39.9224 -146.0801 -358.7013 -13.2315 -142.1941 -279.0168 24.5659 -1.1270 -1886.7948 -8198.8479 -1793.0534 -1344.7196 89.4962 -1153.6913 -114.9508 15.9630 -288.4585 -2007.2149 -638.7996 -1636.8059 -88.3139 39.9807 -373.0855 0 -621.3722046 4.882E-9 5.171E-6 -11.4036184,9.4180389,1.9855795,-2.5645764,-3.2740635,4.255018 C01 [X(C14H14B1N1)] -0.4278049 0.6495848 -0.0416182 -0.000009248 -0.000001615 -0.000002974 0.000012063 0.000000514 0.000001556 0.000001987 0.000002101 -0.000010206 0.000012133 0.000006390 0.000005577 -0.000009358 -0.000003136 0.000002533 -0.000000811 -0.000011875 -0.000000833 -0.000002155 -0.000001187 0.000004795 0.000002206 0.000000934 -0.000000630 -0.000004162 0.000003018 -0.000002512 -0.000000082 -0.000000922 -0.000001966 -0.000000616 0.000001220 -0.000001543 -0.000007340 -0.000008606 -0.000000055 0.000000638 -0.000000418 0.000001312 -0.000001226 0.000006390 0.000003242 -0.000001446 -0.000002105 0.000002474 -0.000006708 -0.000002725 0.000007596 0.000003332 -0.000004824 -0.000007386 0.000000883 -0.000001682 0.000000344 -0.000001828 0.000022431 -0.000003814 0.000013823 0.000004468 0.000001826 -0.000000665 -0.000000420 -0.000003017 -0.000000325 0.000002042 -0.000000418 0.000001958 0.000001270 -0.000001501 0.000000202 0.000001861 -0.000000875 -0.000010091 0.000002064 -0.000005930 0.000001623 0.000003145 0.000001561 0.000003488 -0.000001498 -0.000000132 0.000001926 -0.000003347 0.000000983 -0.000001083 -0.000003959 0.000005915 0.000000881 -0.000009530 0.000004079 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;/rC:1.8446,2.46,-.1789;1.8118,2.5332,-1.596;1.5133,4.006,-1.509;1.4955,3.9227,-.0996;1.3583,5.1774,-2.1973;1.2507,5.0199,.7079;1.1575,6.3139,-1.3861;1.3925,5.2508,-3.2768;1.099,6.243,-.0047;1.0258,7.2825,-1.8564;.9128,7.157,.5447;2.0608,1.4555,-2.3909;2.0452,1.5006,-3.4737;2.359,.2401,-1.7158;2.5551,-.6521,-2.2999;2.4259,.1796,-.3427;2.1899,1.3117,.5105;2.6852,-.7635,.1281;2.448,1.2362,2.023;1.1617,4.9302,2.0962;1.1375,6.1642,2.8558;.1911,6.7183,2.7471;1.2664,5.9224,3.9126;1.9628,6.8119,2.5562;.2262,3.9391,2.6089;.4898,3.679,3.6365;-.8059,4.3225,2.5954;.2604,3.0307,2.0107;2.382,2.2104,2.7085;2.7597,.19,2.516; Gaussian 16 GINC-IRENE4390 PENASFRA h_biphenylene ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;s19;s19;/rC:1.8446,2.46,-.1789;1.8118,2.5332,-1.596;1.5133,4.006,-1.509;1.4955,3.9227,-.0996;1.3583,5.1774,-2.1973;1.2507,5.0199,.7079;1.1575,6.3139,-1.3861;1.3925,5.2508,-3.2768;1.099,6.243,-.0047;1.0258,7.2825,-1.8564;.9128,7.157,.5447;2.0608,1.4555,-2.3909;2.0452,1.5006,-3.4737;2.359,.2401,-1.7158;2.5551,-.6521,-2.2999;2.4259,.1796,-.3427;2.19,1.3117,.5105;2.6852,-.7635,.1281;2.448,1.2362,2.023;1.1617,4.9302,2.0962;1.1375,6.1642,2.8558;.1911,6.7183,2.7471;1.2664,5.9224,3.9126;1.9628,6.8119,2.5562;.2262,3.9391,2.6089;.4898,3.679,3.6365;-.8059,4.3225,2.5954;.2604,3.0307,2.0107;2.382,2.2104,2.7085;2.7597,.19,2.516; h_biphenylene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 21 25 22 23 24 26 27 28 1.4193 1.5058 1.3832 1.5053 1.3621 1.412 1.3675 1.3841 1.4107 1.0825 1.4237 1.394 1.3844 1.0848 1.0826 1.0838 1.422 1.0843 1.376 1.4371 1.0855 1.5362 1.1931 1.1978 1.4493 1.4562 1.102 1.0917 1.0911 1.0923 1.1011 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 29 6 6 21 20 20 20 22 22 23 20 20 20 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 29 30 30 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 89.838 123.1068 146.9312 89.8469 122.5273 147.5735 90.1392 146.2575 123.4736 90.1042 147.3203 122.5329 114.6334 123.8133 121.551 114.0716 122.7706 123.1578 122.5832 119.1642 118.2439 122.6106 119.317 118.0634 123.2006 115.9443 120.8537 119.0456 121.4343 119.5106 123.3555 118.854 117.7831 113.5186 124.993 121.2158 121.0873 119.463 119.4118 117.923 115.8133 112.5929 113.0023 108.4727 110.4175 107.9527 108.9031 107.9406 109.7725 111.1586 110.7543 108.7018 108.1084 108.2624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 6 6 6 25 25 25 6 6 6 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 21 25 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 29 30 22 23 24 22 23 24 26 27 28 26 27 28 1.9604 -179.9897 -174.9983 3.0516 -2.09 -179.3307 173.2382 -4.0025 -3.8572 170.1809 -178.2774 -4.2393 -2.0908 173.1849 -179.0237 -3.748 -179.5791 -0.0154 -3.2175 176.3462 1.9706 -179.7962 -174.8854 3.3479 -175.1768 4.2793 -0.8434 178.6127 173.2128 -6.7678 -3.5138 176.5056 -1.0781 -179.9865 179.4522 0.5438 1.6171 -179.4949 -178.4023 0.4856 169.3802 -52.9433 -10.5986 127.0778 0.6717 -178.2295 179.5897 0.6885 179.3603 -1.7723 -1.065 177.8025 0.7402 -178.2435 179.6024 0.6187 2.0403 -172.2496 -178.9659 6.7442 -1.2609 -179.0069 172.3453 -5.4007 71.4445 -168.8946 -50.8026 -67.521 52.1399 170.232 158.7471 -80.955 39.4436 -61.372 58.9259 179.3245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00240 0.00421 0.00445 0.00506 0.00554 0.00755 0.00864 0.01219 0.01386 0.01489 0.01699 0.01843 0.01913 0.02149 0.02328 0.02427 0.02564 0.02742 0.02788 0.03002 0.03242 0.04389 0.05198 0.06082 0.06210 0.06275 0.06282 0.08688 0.09859 0.10529 0.10884 0.11704 0.11910 0.12194 0.12343 0.12776 0.13292 0.13356 0.14315 0.16507 0.16825 0.17094 0.17440 0.17585 0.18436 0.18805 0.19169 0.19423 0.19706 0.21227 0.21377 0.23130 0.23620 0.24273 0.25173 0.26826 0.28125 0.29603 0.30906 0.31338 0.31555 0.33499 0.34010 0.34268 0.34462 0.35421 0.35867 0.35951 0.36090 0.36166 0.36276 0.36698 0.37154 0.37629 0.38266 0.38893 0.41877 0.46278 0.46728 0.48301 0.49384 0.50775 0.51740 0.52856 Angle between quadratic step and forces= 67.62 degrees. 1 2 0.00036689 0.00000014 0.00000009 0.00000002 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 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 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 2.68212 2.84562 2.61392 2.84460 2.57392 2.66825 2.58412 2.61559 2.66591 2.04567 2.69042 2.63437 2.61616 2.04991 2.04575 2.04812 2.68722 2.04894 2.60033 2.71575 2.05125 2.90294 2.25454 2.26349 2.73879 2.75173 2.08249 2.06300 2.06189 2.06408 2.08070 2.05656 1.56797 2.14862 2.56443 1.56813 2.13850 2.57564 1.57323 2.55267 2.15502 1.57261 2.57122 2.13860 2.00073 2.16095 2.12147 1.99092 2.14275 2.14951 2.13948 2.07981 2.06375 2.13996 2.08247 2.06060 2.15026 2.02361 2.10929 2.07774 2.11943 2.08585 2.15296 2.07439 2.05570 1.98127 2.18154 2.11562 2.11337 2.08502 2.08413 2.05814 2.02132 1.96512 1.97226 1.89321 1.92715 1.88413 1.90072 1.88392 1.91589 1.94008 1.93303 1.89720 1.88685 1.88954 0.03422 -3.14141 -3.05430 0.05326 -0.03648 -3.12991 3.02358 -0.06986 -0.06732 2.97022 -3.11153 -0.07399 -0.03649 3.02265 -3.12455 -0.06542 -3.13425 -0.00027 -0.05616 3.07782 0.03439 -3.13803 -3.05233 0.05843 -3.05741 0.07469 -0.01472 3.11738 3.02313 -0.11812 -0.06133 3.08060 -0.01882 -3.14136 3.13203 0.00949 0.02822 -3.13278 -3.11371 0.00848 2.95624 -0.92404 -0.18498 2.21793 0.01172 -3.11069 3.13443 0.01202 3.13043 -0.03093 -0.01859 3.10324 0.01292 -3.11094 3.13465 0.01080 0.03561 -3.00632 -3.12354 0.11771 -0.02201 -3.12426 3.00799 -0.09426 1.24694 -2.94777 -0.88667 -1.17846 0.91001 2.97111 2.77066 -1.41293 0.68842 -1.07114 1.02845 3.12980 -0.00000 -0.00001 -0.00000 0.00001 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 -0.00001 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 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00004 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0.00002 0.00000 0.00012 0.00010 -0.00007 -0.00052 -0.00017 -0.00063 0.00001 0.00003 -0.00001 0.00001 0.00004 0.00010 0.00003 0.00009 -0.00003 -0.00002 0.00004 0.00004 -0.00003 -0.00020 -0.00004 -0.00020 0.00005 -0.00006 0.00023 0.00013 0.00001 0.00002 0.00001 0.00050 0.00051 0.00050 0.00090 0.00089 0.00095 0.00047 0.00046 0.00052 -0.00002 -0.00002 -0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00005 0.00001 0.00004 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00004 -0.00002 0.00010 -0.00004 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00000 0.00013 -0.00009 -0.00004 -0.00007 -0.00019 -0.00006 0.00002 -0.00000 -0.00000 0.00000 -0.00001 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3.665527 2.382396 3.949001 1.193051 3.043223 4.147659 5.012237 4.058788 4.623109 2.765174 2.568795 3.825799 2.379374 0.000000 3.640445 4.826705 5.684700 4.729932 7.003783 5.373422 7.436093 7.812655 6.763926 8.510459 7.472338 5.115443 6.172870 4.250988 4.893209 2.878126 2.367396 2.572321 1.197789 5.019818 6.199813 7.019184 6.086140 6.669812 4.525820 4.310586 5.458668 3.817236 2.064365 0.000000 0.8674801 0.4615345 0.3114439 1 -621.372204588 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.30D-14 1.08D-09 XBig12= 1.41D+02 5.96D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.30D-14 1.08D-09 XBig12= 1.65D+01 5.79D-01. 90 vectors produced by pass 2 Test12= 2.30D-14 1.08D-09 XBig12= 4.98D-01 1.16D-01. 90 vectors produced by pass 3 Test12= 2.30D-14 1.08D-09 XBig12= 4.74D-03 9.89D-03. 90 vectors produced by pass 4 Test12= 2.30D-14 1.08D-09 XBig12= 4.53D-05 5.60D-04. 90 vectors produced by pass 5 Test12= 2.30D-14 1.08D-09 XBig12= 3.31D-07 4.48D-05. 90 vectors produced by pass 6 Test12= 2.30D-14 1.08D-09 XBig12= 2.41D-09 3.59D-06. 42 vectors produced by pass 7 Test12= 2.30D-14 1.08D-09 XBig12= 1.57D-11 3.09D-07. 3 vectors produced by pass 8 Test12= 2.30D-14 1.08D-09 XBig12= 1.06D-13 2.52D-08. 2 vectors produced by pass 9 Test12= 2.30D-14 1.08D-09 XBig12= 6.83D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 677 with 93 vectors. Isotropic polarizability for W= 0.000000 230.37 Bohr**3. 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192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10461 0.88447 0.16065 0.22251 0.23773 0.77547 0.41327 0.51187 0.53663 0.44831 0.29497 0.17156 0.14847 -0.26734 0.04128 -0.07205 0.18937 0.02421 0.01047 0.01943 0.01416 0.01416 1.10445 0.88454 0.17436 0.22184 0.23859 0.76324 0.44652 0.51041 0.53281 0.42633 0.35358 0.11931 0.14158 -0.44521 -0.06702 -0.16041 0.24011 0.02371 0.00979 0.01952 0.01283 0.01293 1.10450 0.88451 0.16865 0.22582 0.23592 0.76698 0.43477 0.51399 0.53233 0.42839 0.34917 0.10951 0.15630 -0.11786 -0.00069 -0.04079 0.16052 0.02289 0.01177 0.01977 0.01345 0.01383 1.10439 0.88462 0.18426 0.21794 0.23604 0.75580 0.46749 0.50654 0.52919 0.44430 0.35015 0.14971 0.14542 -0.05359 -0.06005 -0.03795 0.29356 0.02060 0.01048 0.01997 0.01191 0.01097 1.10435 0.88472 0.17846 0.23199 0.23227 0.74784 0.45389 0.52906 0.51842 0.50930 0.37306 0.16498 0.24117 0.12176 0.03973 -0.06625 0.17802 0.01786 0.00471 0.01729 0.00845 0.00996 1.10452 0.88472 0.17224 0.23929 0.21314 0.76107 0.44368 0.54609 0.49891 0.40866 0.32146 0.23301 -0.02878 0.16291 0.05409 0.14781 0.03272 0.02743 0.02509 0.02927 0.00892 0.01083 1.10446 0.88471 0.16611 0.23004 0.23680 0.75844 0.42516 0.52244 0.53045 0.43101 0.35469 0.23460 0.17872 0.09241 0.00996 0.01746 -0.03582 0.01515 0.01131 0.02044 0.00720 0.00544 0.27101 0.49594 0.03404 -0.01995 0.00622 0.00431 0.01477 1.10437 0.88474 0.17822 0.22611 0.23546 0.74977 0.45009 0.51663 0.52677 0.46284 0.39303 0.23656 0.20442 -0.23888 0.04133 0.06395 -0.10778 0.01213 0.00882 0.02126 0.00639 0.00562 0.27243 0.49347 0.02173 -0.05155 0.00589 0.01244 0.00611 0.27297 0.48490 0.04251 -0.02749 0.00681 0.01172 0.00721 1.10443 0.88468 0.16950 0.23217 0.23485 0.75597 0.43303 0.53121 0.52413 0.48625 0.34356 0.17409 0.24781 0.06632 0.02187 0.00244 0.15706 0.01850 0.00512 0.01644 0.00890 0.01069 0.27114 0.49453 0.02476 -0.02970 0.00558 0.00432 0.01496 1.10441 0.88475 0.17382 0.22470 0.23835 0.75371 0.44117 0.51562 0.53013 0.44620 0.36872 0.22880 0.18231 0.09391 0.00873 0.04026 0.01341 0.01355 0.00923 0.02168 0.00677 0.00580 0.27228 0.49251 0.02417 -0.04502 0.00627 0.01128 0.00705 1.10450 0.88468 0.16567 0.22474 0.23934 0.76092 0.42087 0.51777 0.53327 0.46469 0.35394 0.25819 0.16101 -0.05228 0.03370 -0.01879 0.15397 0.01585 0.01123 0.02046 0.00637 0.00522 1.10440 0.88482 0.17195 0.21933 0.24398 0.74724 0.44409 0.51271 0.56035 0.52526 0.38194 0.20757 0.15426 -0.04828 -0.00039 -0.37167 -0.06289 0.01296 0.00370 0.02194 0.00841 0.00941 0.27283 0.48803 0.03144 -0.06348 0.00620 0.01195 0.00619 1.13284 0.85383 0.03628 0.20808 0.21050 0.67493 0.09257 0.41205 0.42070 0.49031 0.06336 0.27520 0.12382 0.15157 -0.00581 0.07136 0.02103 0.01559 0.01033 0.02322 0.00616 0.00204 1.09530 0.89602 0.30752 0.24887 0.23952 0.83707 0.68000 0.58112 0.56372 0.70108 0.55750 0.35077 0.31191 -0.32651 -0.05311 -0.12129 -0.08624 0.01043 0.00544 0.00802 0.00523 0.00581 1.10435 0.88492 0.22333 0.19866 0.21539 0.73718 0.52810 0.48467 0.51273 0.49450 0.34261 0.21000 0.31552 0.07116 -0.00671 -0.02782 0.01457 0.01665 0.00428 0.01353 0.00979 0.02163 0.27180 0.47909 0.06638 0.00347 0.01081 0.00580 0.00424 0.27284 0.48089 0.05031 -0.00617 0.00520 0.00384 0.01244 0.27296 0.47811 0.05836 0.00435 0.00967 0.00703 0.00498 1.10437 0.88491 0.20441 0.20858 0.22256 0.73883 0.49596 0.50074 0.52451 0.50209 0.27527 0.25156 0.33944 0.14303 0.02599 -0.01497 0.01300 0.01408 0.00580 0.01308 0.01942 0.01351 0.27345 0.47852 0.04453 -0.01720 0.00448 0.00465 0.01200 0.27163 0.48274 0.06096 -0.01402 0.01165 0.00467 0.00443 0.27380 0.46811 0.08880 0.07915 0.00448 0.01096 0.00733 0.26474 0.54460 0.19054 -0.05752 0.00080 0.00828 0.00511 0.26324 0.55855 0.18951 -0.01542 0.00122 0.00859 0.00389 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H 0.115810 0.436209 0.006232 -0.191727 -0.501057 -0.297081 -0.201187 0.193650 0.018143 0.239459 0.201363 -0.429011 0.214418 -0.306045 0.231446 -0.265324 0.268889 0.246850 -0.289978 0.181803 -0.369050 0.158407 0.180663 0.164543 -0.486152 0.199571 0.177940 0.067359 0.043450 -0.009592 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 C C C C C C C C C C C C B N C C 0.115810 0.436209 0.006232 -0.191727 -0.307407 -0.297081 0.038272 0.219505 -0.214593 -0.074599 -0.018474 0.268889 -0.256121 0.181803 0.134563 -0.041282 0.00000 129.586 -42.897 304.240 -7.086 8.052 257.273 135.723 -28.562 261.641 -2.190 2.684 242.895 -13.0931 -5.7583 -2.4483 -0.0002 0.0004 0.0004 55.1207 89.3996 102.8616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.8617 89.3951 102.8610 129.0501 157.2263 189.6549 217.6084 229.3218 275.9315 284.1881 314.9531 336.6545 348.5755 366.7728 377.2815 452.7652 469.2251 479.1513 527.0473 565.0703 592.5317 610.4774 641.1037 647.6321 731.7109 746.0669 780.3495 794.1969 813.0838 828.3756 851.1793 905.4560 932.2477 948.1268 996.6266 997.4447 1004.1732 1006.4967 1015.7524 1054.9888 1077.9350 1088.1672 1122.4711 1138.0769 1159.4437 1171.6780 1191.0991 1194.9684 1201.4265 1224.0584 1242.5034 1276.4568 1296.2354 1323.3502 1392.2549 1403.0557 1442.4994 1452.5768 1477.3579 1485.6447 1489.6445 1500.4330 1502.4317 1514.2603 1527.5377 1537.4612 1632.6787 1659.0847 1673.0262 1737.8394 2564.9061 2653.6842 2971.1535 2982.6160 3094.0862 3096.6559 3140.5907 3167.0720 3182.2243 3190.7009 3199.0106 3212.3229 3218.5123 3223.5616 3.2432 3.2727 4.4774 2.7219 3.4047 1.9640 1.8792 2.1630 2.1009 1.3610 1.9456 1.6831 4.1203 3.2046 3.0413 3.6918 3.9610 3.6625 4.3706 3.4551 4.6192 5.1739 5.0189 4.9297 3.7873 3.6234 1.5410 1.5490 4.4091 4.4919 1.7203 1.3959 3.8605 1.3800 1.3193 3.5867 1.4323 4.0370 1.4662 2.8837 1.7003 1.4340 1.2799 2.2059 2.0176 1.4690 1.5273 1.7889 1.4426 2.4068 1.7318 1.9808 3.2227 3.0454 2.7550 2.4016 2.4507 1.2059 1.2666 1.1920 1.7378 1.0550 1.1175 1.3142 6.6040 1.7171 8.6264 9.0963 6.7230 8.3347 1.0593 1.1218 1.0559 1.0560 1.0777 1.0832 1.1042 1.0992 1.0872 1.0882 1.0925 1.0968 1.0922 1.0955 0.0058 0.0154 0.0279 0.0267 0.0496 0.0416 0.0524 0.0670 0.0942 0.0648 0.1137 0.1124 0.2950 0.2540 0.2551 0.4459 0.5138 0.4954 0.7153 0.6500 0.9555 1.1361 1.2154 1.2182 1.1947 1.1883 0.5529 0.5757 1.7174 1.8161 0.7343 0.6743 1.9768 0.7309 0.7721 2.1024 0.8509 2.4096 0.8913 1.8910 1.1640 1.0004 0.9501 1.6834 1.5980 1.1882 1.2766 1.5051 1.2269 2.1247 1.5752 1.9015 3.1904 3.1423 3.1464 2.7855 3.0046 1.4991 1.6287 1.5501 2.2720 1.3994 1.4862 1.7755 9.0790 2.3914 13.5482 14.7521 11.0871 14.8306 4.1058 4.6543 5.4917 5.5346 6.0787 6.1201 6.4169 6.4957 6.4868 6.5270 6.5872 6.6680 6.6660 6.7072 1.7087 0.2283 4.9754 3.8013 0.0937 1.1455 1.1773 0.0686 6.7949 0.4752 1.4667 0.9757 2.3930 0.1391 1.4416 4.7064 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