Gaussian 16 GINC-IRENE4267 PENASFRA me_phquinolinamine_prot AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 243.0062999999999 1 1 AuxInfo=1/0/N:16,20,34,30,32,9,7,28,29,10,5,1,4,27,24,2,3,15,14,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:38nC3C3C3C3C3HC3HC3C3HHHNBCHHHCHHHC3NHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s14;/rC:-4.02,-.0422,-.0816;-2.6474,-.0333,-.1168;-2.0625,1.262,-.0465;-2.8069,2.4599,.0963;-4.2121,2.3745,.1201;-4.5293,-.9989,-.1008;-2.0864,3.6701,.1845;-4.8017,3.2806,.207;-.7095,3.6849,.1283;-.0231,2.4834,-.0304;-2.6317,4.6015,.2959;-.1524,4.609,.1954;1.0536,2.4153,-.1017;-.706,1.3522,-.1081;-1.7023,-1.367,-.1121;-1.2552,-1.6665,1.4397;-2.1289,-1.9083,2.061;-.5753,-2.5264,1.4957;-.7451,-.8262,1.9336;-2.4427,-2.6451,-.7956;-1.7707,-3.511,-.8449;-3.3211,-2.9724,-.2195;-2.788,-2.4496,-1.8199;-4.8198,1.1375,.016;-6.1992,1.0477,.0761;-6.6818,1.8573,.4303;-7.0183,.0313,-.4451;-8.2472,-.2183,.1708;-6.6663,-.6986,-1.5829;-9.1059,-1.1812,-.3412;-8.5214,.3415,1.059;-7.521,-1.6776,-2.0723;-5.73,-.4978,-2.0891;-8.7444,-1.9244,-1.4598;-10.0567,-1.3608,.1482;-7.2294,-2.2419,-2.951;-9.4092,-2.6857,-1.8504;-.2562,.4388,-.268; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_phquinolinamine_prot.log nprocshared=128 mem=30GB chk=me_phquinolinamine_prot.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 me_phquinolinamine_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 38 16 20 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.373 1.084 1.4286 1.423 1.6346 1.4176 1.3609 1.408 1.4111 1.0846 1.3821 1.3781 1.085 1.3928 1.0812 1.0812 1.3236 1.0306 1.6425 1.6276 1.099 1.0976 1.1001 1.0971 1.1002 1.0985 1.3835 1.007 1.4056 1.3971 1.3968 1.388 1.0851 1.3887 1.0831 1.3908 1.0843 1.3903 1.0842 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 38 38 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.353 123.7873 117.8367 114.5544 124.9354 120.3208 123.9381 117.8964 118.1626 118.3265 117.5719 124.0935 119.5482 119.4651 120.9821 121.1145 119.077 119.8084 119.1948 121.4328 119.3698 123.5486 119.318 117.1323 124.6292 112.5356 122.7777 107.994 112.1187 112.1698 110.9678 111.0833 114.2725 106.9308 106.43 106.7544 111.1059 112.1429 113.2547 106.1235 106.9196 106.8703 119.8666 120.5006 119.5505 116.164 127.7205 115.6287 118.5768 122.213 119.1659 120.3668 119.3985 120.2326 120.0239 120.1058 119.8689 120.4356 119.4033 120.1542 120.7603 119.146 120.088 119.225 120.396 120.379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 2 2 2 16 16 16 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 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 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 16 20 5 7 5 7 10 38 10 38 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 38 3 38 17 18 19 17 18 19 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -178.1619 -3.1734 0.0526 175.0411 -1.8755 -178.5623 176.3476 -0.3392 2.1536 -178.4705 -173.0875 6.2884 -95.1404 28.9355 79.5782 -156.3459 -2.4992 178.4921 178.1265 -0.8822 -178.6939 4.0053 0.7188 -176.582 -178.6885 0.5395 0.2504 179.4784 0.2532 -179.9021 -178.693 1.1516 1.5134 178.2318 -179.27 -2.5515 0.583 -179.9995 -179.2605 0.1569 178.8203 -0.7899 -0.6093 179.7805 0.1327 177.1673 -179.5023 -2.4677 64.0175 -177.1673 -56.3193 -60.0276 58.7876 179.6356 176.1696 -65.2461 55.8109 -62.1154 56.4689 177.5259 161.31 -27.1055 -15.3872 156.1973 152.3006 -30.1399 -36.0765 141.4829 177.7368 -2.7953 0.1015 179.5694 -178.8854 0.6955 -1.3399 178.241 1.0659 -179.8871 -178.3975 0.6494 1.4348 -179.4345 -178.1471 0.9836 -0.9817 179.1204 179.9786 0.0807 -0.2686 179.6293 -179.3912 0.5068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00132 0.00170 0.00563 0.01015 0.01278 0.01515 0.01755 0.01853 0.01982 0.01988 0.02033 0.02040 0.02136 0.02144 0.02163 0.02186 0.02203 0.02216 0.02219 0.02228 0.02231 0.02241 0.02273 0.02287 0.02409 0.02433 0.02484 0.02601 0.02822 0.03401 0.04334 0.04791 0.05506 0.07374 0.11575 0.11856 0.12849 0.15163 0.15624 0.15832 0.15905 0.15936 0.15985 0.15999 0.16001 0.16008 0.16012 0.16034 0.16100 0.16126 0.16241 0.16911 0.20030 0.21377 0.21788 0.21989 0.22077 0.22710 0.22916 0.23239 0.23539 0.23628 0.23910 0.24142 0.24685 0.25623 0.26019 0.29891 0.30736 0.32391 0.33243 0.33734 0.33922 0.34116 0.34239 0.35105 0.35401 0.35460 0.35480 0.35491 0.35562 0.35661 0.35713 0.35830 0.35856 0.36070 0.39520 0.41627 0.42225 0.42400 0.42707 0.42924 0.43243 0.45231 0.45415 0.45976 0.46711 0.46855 0.46890 0.47489 0.47618 0.47688 0.49344 0.50485 0.51475 0.57206 0.59558 -5.59360114e-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 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.60164 2.04587 2.69654 2.68952 2.99806 2.67853 2.58547 2.65776 2.67201 2.04916 2.61275 2.59699 2.04930 2.62639 2.04228 2.04307 2.50936 1.91505 2.97930 2.95870 2.06668 2.08337 2.06768 2.06671 2.08036 2.06377 2.58728 1.90335 2.67551 2.63335 2.63561 2.62447 2.04960 2.62476 2.04924 2.62724 2.04798 2.62779 2.04817 2.04735 2.06668 2.16505 2.05111 2.02973 2.05042 2.20107 2.11900 2.11825 2.04573 2.08571 2.06470 2.13267 2.07425 2.10416 2.10470 2.11523 2.07534 2.09261 2.07342 2.12572 2.08405 2.15353 2.09197 2.03768 2.17529 2.04710 2.06075 2.13908 2.07794 2.06548 1.92623 1.90261 2.03431 1.81724 1.87918 1.89162 1.95058 1.87177 2.01753 1.83784 1.90538 1.86996 2.06263 2.11368 2.10660 2.03466 2.22175 2.02550 2.07498 2.11663 2.09072 2.09453 2.08632 2.10233 2.09152 2.09438 2.09715 2.09963 2.08609 2.09739 2.10182 2.08525 2.09589 2.08767 2.09786 2.09763 -3.12532 -0.04688 -0.01300 3.06543 0.00561 -3.11152 3.11816 0.00103 0.00997 -3.10920 -3.06225 0.10176 -2.61794 0.48312 0.45355 -2.72858 0.00010 -3.12562 3.12017 -0.00556 3.12983 -0.02256 0.00976 3.14055 -3.13699 -0.00803 -0.01190 3.11706 -0.00008 3.13989 -3.12535 0.01461 0.00540 3.12263 3.13414 -0.03181 0.00229 -3.14084 -3.13766 0.00239 3.14070 0.00135 0.00061 -3.13874 -0.00772 -3.13844 3.13597 0.00525 2.57999 -1.71746 0.42984 -0.52134 1.46440 -2.67149 2.63539 -1.64201 0.44187 -0.54503 1.46076 -2.73855 2.87906 -0.20577 -0.23746 2.96089 2.35455 -0.83141 -0.73054 2.36668 3.10279 -0.04134 0.00489 -3.13924 -3.12432 -0.00009 -0.02749 3.09675 0.01821 -3.13565 -3.12082 0.00851 0.02725 -3.13736 -3.09696 0.02161 -0.01855 3.13127 3.13538 0.00201 -0.00424 3.12912 -3.12268 0.01069 0.00000 -0.00001 0.00000 -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 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00001 -0.00001 -0.00001 0.00002 -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 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -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 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-0.00034 0.00015 0.00005 0.00023 0.00013 0.00007 0.00003 0.00019 0.00016 0.00001 0.00009 -0.00012 -0.00003 0.00001 0.00009 0.00005 0.00013 -0.00011 -0.00008 -0.00015 -0.00012 -0.00019 -0.00041 -0.00010 -0.00032 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00005 0.00002 -0.00007 0.00006 -0.00003 -0.00022 -0.00011 -0.00014 -0.00012 -0.00001 -0.00004 0.00034 0.00032 0.00025 0.00025 0.00023 0.00016 0.00053 -0.00108 0.00075 -0.00086 0.00059 0.00068 -0.00101 -0.00092 0.00000 -0.00011 -0.00009 -0.00019 0.00003 -0.00006 0.00011 0.00002 0.00000 0.00000 0.00011 0.00011 -0.00006 -0.00005 0.00003 0.00004 0.00006 0.00002 0.00006 0.00002 -0.00003 0.00001 -0.00004 0.00000 2.60162 2.04585 2.69655 2.68954 2.99809 2.67855 2.58548 2.65776 2.67201 2.04916 2.61275 2.59699 2.04929 2.62638 2.04228 2.04307 2.50936 1.91503 2.97931 2.95877 2.06666 2.08340 2.06771 2.06671 2.08036 2.06376 2.58726 1.90340 2.67551 2.63334 2.63561 2.62446 2.04958 2.62477 2.04924 2.62723 2.04799 2.62779 2.04817 2.04735 2.06665 2.16506 2.05112 2.02972 2.05046 2.20104 2.11901 2.11824 2.04573 2.08571 2.06468 2.13269 2.07425 2.10416 2.10471 2.11524 2.07535 2.09260 2.07343 2.12571 2.08404 2.15354 2.09196 2.03769 2.17530 2.04710 2.06074 2.13909 2.07791 2.06549 1.92627 1.90272 2.03422 1.81727 1.87915 1.89158 1.95062 1.87172 2.01755 1.83783 1.90541 1.86993 2.06264 2.11361 2.10667 2.03472 2.22175 2.02550 2.07489 2.11674 2.09070 2.09456 2.08632 2.10231 2.09152 2.09441 2.09712 2.09963 2.08608 2.09741 2.10183 2.08525 2.09587 2.08765 2.09787 2.09763 -3.12511 -0.04660 -0.01298 3.06552 0.00574 -3.11117 3.11811 0.00120 0.00985 -3.10945 -3.06246 0.10143 -2.61779 0.48317 0.45378 -2.72844 0.00018 -3.12559 3.12037 -0.00540 3.12984 -0.02247 0.00964 3.14052 -3.13698 -0.00793 -0.01186 3.11719 -0.00019 3.13981 -3.12551 0.01450 0.00521 3.12222 3.13404 -0.03213 0.00231 -3.14084 -3.13768 0.00236 3.14069 0.00138 0.00061 -3.13869 -0.00770 -3.13850 3.13603 0.00522 2.57977 -1.71757 0.42971 -0.52146 1.46438 -2.67153 2.63573 -1.64169 0.44212 -0.54477 1.46099 -2.73839 2.87959 -0.20686 -0.23671 2.96004 2.35514 -0.83073 -0.73155 2.36576 3.10279 -0.04145 0.00481 -3.13943 -3.12429 -0.00015 -0.02738 3.09677 0.01821 -3.13565 -3.12071 0.00862 0.02719 -3.13741 -3.09693 0.02165 -0.01850 3.13128 3.13544 0.00203 -0.00427 3.12913 -3.12271 0.01069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001575 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.593931e-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 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 38 16 20 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.3767 1.0826 1.4269 1.4232 1.5865 1.4174 1.3682 1.4064 1.414 1.0844 1.3826 1.3743 1.0844 1.3898 1.0807 1.0811 1.3279 1.0134 1.5766 1.5657 1.0936 1.1025 1.0942 1.0937 1.1009 1.0921 1.3691 1.0072 1.4158 1.3935 1.3947 1.3888 1.0846 1.389 1.0844 1.3903 1.0837 1.3906 1.0838 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 38 38 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.4118 124.0481 117.5199 116.2952 117.4804 126.1119 121.4099 121.3667 117.2117 119.5024 118.2983 122.1927 118.846 120.5595 120.5905 121.1938 118.9081 119.898 118.798 121.7948 119.4072 123.3884 119.8613 116.7502 124.6349 117.2899 118.0724 122.5603 119.0573 118.3431 110.3648 109.0117 116.5571 104.1203 107.6692 108.3816 111.7599 107.2446 115.5959 105.3005 109.1701 107.1408 118.1802 121.1052 120.6995 116.5774 127.297 116.0525 118.8876 121.2742 119.7896 120.0079 119.5372 120.4547 119.8353 119.9993 120.1579 120.3002 119.5243 120.1718 120.4253 119.476 120.0856 119.6148 120.1984 120.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 2 2 2 16 16 16 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 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 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 16 20 5 7 5 7 10 38 10 38 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 38 3 38 17 18 19 17 18 19 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -179.0674 -2.6862 -0.7451 175.636 0.3213 -178.2772 178.6573 0.0589 0.5715 -178.1439 -175.4539 5.8307 -149.9966 27.6806 25.9868 -156.336 0.006 -179.085 178.7727 -0.3183 179.3262 -1.2926 0.559 179.9402 -179.7363 -0.4599 -0.6821 178.5943 -0.0045 179.9024 -179.0696 0.8373 0.3092 178.9136 179.5729 -1.8227 0.1314 -179.9568 -179.7746 0.1372 179.9488 0.0773 0.0349 -179.8366 -0.4425 -179.8193 179.6776 0.3009 147.8225 -98.4032 24.6282 -29.8705 83.9037 -153.0648 150.9966 -94.0804 25.3171 -31.2277 83.6953 -156.9072 164.9579 -11.79 -13.6053 169.6468 134.9056 -47.6364 -41.857 135.6009 177.777 -2.3685 0.2804 -179.8651 -179.0106 -0.0049 -1.5752 177.4305 1.0432 -179.6594 -178.8099 0.4875 1.5612 -179.7577 -177.443 1.2381 -1.0631 179.4083 179.6441 0.1154 -0.2432 179.2855 -178.9162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 38 38 38 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 0 0 0 0 0 0 0 0 243.0062999999999 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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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 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|29 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|30 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88458 0.24132 0.23198 0.16110 0.76261 0.53518 0.52994 0.41145 0.45617 0.22855 0.25310 0.34995 -0.24510 -0.14331 0.10595 -0.04105 0.00413 0.00918 0.00515 0.01462 0.02411 1.10443 0.88472 0.23404 0.23341 0.16651 0.75237 0.53368 0.54575 0.43134 0.46315 0.20887 0.15563 0.37692 -0.07637 -0.08912 -0.01171 0.00690 0.00393 0.00965 0.00609 0.01684 0.01853 1.10445 0.88475 0.20453 0.24789 0.17817 0.76200 0.48084 0.56064 0.46077 0.39256 0.03133 0.13950 0.33070 0.16066 0.22461 0.31614 0.07581 0.00616 0.01569 0.01210 0.03445 0.02441 1.10438 0.88479 0.23800 0.23110 0.17028 0.75995 0.54051 0.53002 0.44782 0.38461 0.26643 0.16014 0.35575 -0.47482 0.05277 0.09134 -0.10875 0.00484 0.01528 0.00745 0.02138 0.02534 1.10430 0.88473 0.22787 0.23263 0.18667 0.74786 0.51856 0.52039 0.46848 0.43936 0.19663 0.22667 0.37767 0.12955 0.18286 0.03176 0.03695 0.00433 0.00791 0.00585 0.01655 0.01856 0.27187 0.46495 0.01833 -0.03040 0.00756 0.01343 0.00526 1.10453 0.88457 0.24358 0.23637 0.14993 0.77001 0.54146 0.53836 0.39073 0.45857 0.15769 0.20171 0.31101 -1.00982 -0.04101 -0.00586 0.04454 0.00400 0.01057 0.00544 0.01750 0.02220 0.26956 0.48948 0.02582 -0.05449 0.00686 0.01256 0.00636 1.10434 0.88467 0.23925 0.23398 0.17265 0.75157 0.53380 0.52868 0.44624 0.48398 0.18306 0.24824 0.35851 0.51320 0.11110 0.11832 -0.00165 0.00395 0.00752 0.00563 0.01591 0.02214 1.10450 0.88458 0.23980 0.22963 0.16273 0.76729 0.53629 0.51028 0.41853 0.45414 0.19547 0.08664 0.30033 -0.20703 0.09437 0.00558 0.01372 0.00536 0.00582 0.01863 0.02602 0.02398 0.26940 0.48517 -0.00563 -0.06718 0.00680 0.01317 0.00452 0.26881 0.48070 -0.01731 -0.05278 0.00713 0.01248 0.00554 0.26880 0.47882 -0.02102 -0.05358 0.01597 0.00318 0.00509 1.09527 0.89583 0.26312 0.26854 0.27312 0.85372 0.60246 0.60981 0.62371 0.65509 0.30638 0.32845 0.52987 -0.21252 -0.07947 -0.15936 -0.05685 0.00263 0.00663 0.00348 0.01008 0.01148 1.13284 0.85397 0.15541 0.20187 0.09297 0.66360 0.32648 0.42660 0.21504 0.32254 0.06172 0.03609 0.02974 0.03207 -0.07352 -0.02870 0.04382 0.01492 0.01737 0.02255 0.03075 0.03102 1.10420 0.88492 0.22241 0.21635 0.21360 0.71828 0.52879 0.50805 0.50756 0.56372 0.36476 0.43246 0.34972 0.22821 -0.04182 0.03139 0.00451 0.00176 0.00831 0.00988 0.00764 0.00255 0.26585 0.46743 0.02468 0.01683 0.00597 0.01174 0.00648 0.26111 0.48333 0.01543 0.02677 0.01127 0.00521 0.00828 0.26913 0.47171 0.05665 0.01467 0.00630 0.00810 0.00960 1.10419 0.88492 0.21621 0.22459 0.21275 0.72158 0.51236 0.53113 0.50619 0.53257 0.37686 0.36805 0.35683 0.15109 -0.00178 -0.03408 0.00330 0.00416 0.01056 0.00452 0.00310 0.00797 0.26678 0.47494 0.03893 -0.00012 0.00862 0.00996 0.00555 0.26109 0.47742 0.01846 0.01465 0.00819 0.00779 0.00873 0.26918 0.47440 0.06202 0.02181 0.00799 0.00604 0.01006 1.10451 0.88474 0.21458 0.24700 0.16512 0.76431 0.50030 0.55458 0.43036 0.34844 0.04007 0.12981 0.33040 0.76546 -0.01934 0.10599 0.03245 0.00630 0.02743 0.00980 0.03114 0.02776 1.09515 0.89603 0.24221 0.25212 0.32087 0.82600 0.56671 0.58466 0.70436 0.67358 0.30033 0.37832 0.61843 -0.22892 -0.10505 -0.06530 -0.06990 0.00267 0.00493 0.00220 0.00884 0.00932 0.26956 0.39203 -0.03368 -0.00237 0.00991 0.01747 0.01441 1.10446 0.88478 0.21572 0.19630 0.21713 0.75343 0.50553 0.47640 0.50824 0.38467 0.20176 0.16435 0.22443 0.15286 -0.25043 0.09707 0.18346 0.01922 0.01927 0.02004 0.01585 0.02214 1.10437 0.88469 0.22225 0.21356 0.20614 0.75289 0.50884 0.49711 0.48649 0.46579 0.20018 0.29370 0.28895 -0.05257 -0.06753 -0.00460 0.13634 0.00798 0.01089 0.01196 0.01396 0.01102 1.10437 0.88468 0.21782 0.21893 0.20589 0.75088 0.50266 0.50555 0.48343 0.47011 0.31265 0.24084 0.26925 -0.44243 0.10125 -0.14865 0.11247 0.01030 0.01122 0.01189 0.01292 0.01003 1.10442 0.88469 0.21668 0.21267 0.20801 0.75692 0.50163 0.49606 0.48933 0.45346 0.27775 0.22620 0.26357 0.10484 0.06119 -0.02397 0.00011 0.01013 0.01269 0.01086 0.01430 0.01093 0.27123 0.48839 0.03057 -0.04527 0.00517 0.00861 0.01103 1.10442 0.88470 0.21957 0.21088 0.20704 0.75595 0.50553 0.49315 0.48717 0.45549 0.21341 0.25747 0.29884 -0.06653 -0.03324 0.03543 0.02368 0.00907 0.01107 0.01144 0.01425 0.01316 0.27209 0.47988 0.02288 -0.04601 0.01171 0.00510 0.00773 1.10440 0.88471 0.21830 0.21126 0.20963 0.75432 0.50374 0.49447 0.49252 0.46040 0.23938 0.28471 0.24202 0.27167 0.02169 0.06346 -0.03937 0.01257 0.01208 0.00943 0.00995 0.01396 0.27182 0.49034 0.01433 -0.04768 0.01202 0.00488 0.00758 0.27192 0.49087 0.01781 -0.05437 0.00511 0.00853 0.01085 0.27181 0.49070 0.01833 -0.03180 0.00832 0.01087 0.00537 0.26315 0.38944 -0.02874 -0.06792 0.01068 0.02162 0.01046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C H C H C C H H H N B C H H H C H H H C N H C C C C H C H C H H H H 0.115928 0.024423 -0.648164 0.291412 -0.566138 0.248984 0.963931 0.243858 -0.965099 0.123332 0.293753 0.295419 0.302750 0.168525 0.390867 -0.867244 0.201018 0.188589 0.163858 -0.697079 0.195336 0.203674 0.148505 -0.701220 -0.017560 0.332675 -0.116667 -0.192417 0.153929 -0.292495 0.230276 -0.111937 0.246619 -0.475331 0.246711 0.249290 0.226394 0.401296 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 65 66 67 68 69 70 71 72 73 74 O O O O O V V V V V -0.452452 -0.404943 -0.387532 -0.376475 -0.330576 -0.097699 -0.043547 -0.035681 -0.005237 0.005454 1.280932 1.209133 1.211591 1.117018 1.480420 1.431527 1.147640 1.354684 0.199391 0.356659 7.893308411464D+02 -11.4384 6.5922 0.7128 13.2213 -37.3726 -74.9864 -116.1942 -7.3609 0.9257 5.5406 38.8118 1.1980 -40.0098 -7.3609 0.9257 5.5406 864.9387 12.8317 71.2720 375.1486 -22.0391 37.2776 481.0987 -54.6855 27.1273 -28.9610 -13212.2075 -2187.9060 -576.6825 -41.4944 -1077.6735 -532.7922 -133.2074 -815.1022 -159.2670 -2838.6066 -3108.2570 -564.9646 190.0547 -207.5476 -17.6666 0 -792.7868863 7.451E-9 7.45E-6 28.8556164,0.8906946,-29.746311,-5.4726562,0.6882607,4.119281 C01 [X(C17H18B1N2)] 3.3508898 1.9366355 0.6917468 -0.000003005 -0.000001722 -0.000007637 0.000000796 0.000006243 0.000006821 -0.000006485 0.000000150 -0.000013839 -0.000010492 0.000009895 -0.000003929 0.000002906 0.000004570 0.000004363 0.000005315 0.000004963 0.000013230 -0.000001514 0.000000127 -0.000008242 -0.000000198 -0.000001141 -0.000007216 -0.000002186 -0.000003466 -0.000006838 0.000002615 0.000005967 0.000000858 -0.000001517 0.000001240 -0.000009544 -0.000002267 0.000002694 -0.000009548 0.000001330 0.000004697 -0.000005775 0.000002521 -0.000001465 0.000012886 0.000015362 0.000002738 0.000007188 -0.000007178 -0.000008553 -0.000004381 0.000001101 0.000013185 0.000010600 0.000010014 0.000005641 -0.000000191 -0.000001554 0.000010593 0.000008499 -0.000012702 -0.000005601 -0.000008951 0.000002820 -0.000000253 0.000009656 0.000003852 0.000001032 0.000005302 0.000004472 -0.000008366 0.000007818 -0.000004480 -0.000000412 -0.000021063 0.000004389 -0.000027158 0.000019969 -0.000014249 0.000018721 -0.000010671 0.000004154 0.000004795 -0.000007667 0.000004307 0.000005562 -0.000004121 -0.000001733 -0.000012118 0.000006768 0.000004210 -0.000003741 0.000001194 0.000001756 -0.000010740 -0.000001553 0.000002326 -0.000001845 0.000004140 -0.000002650 -0.000004863 -0.000002197 -0.000001729 -0.000004610 0.000003943 0.000000579 -0.000001108 0.000002984 -0.000000096 -0.000007855 0.000005091 0.000001794 -0.000005978 0.000005873 -0.000002582 0.000008181 -0.000003820 243.0062999999999 AuxInfo=1/0/N:16,20,34,30,32,9,7,28,29,10,5,1,4,27,24,2,3,15,14,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:38nC3C3C3C3C3HC3HC3C3HHHNBCHHHCHHHC3NHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s14;/rC:-4.1357,.0333,-.1348;-2.771,-.0168,.0397;-2.1027,1.2351,.1476;-2.8142,2.4596,.0898;-4.2105,2.4421,-.0775;-4.6806,-.8995,-.2056;-2.0819,3.6655,.1843;-4.7437,3.3852,-.1246;-.7152,3.6588,.3286;-.0532,2.4378,.3785;-2.6161,4.6081,.1396;-.146,4.5745,.4025;1.0183,2.3461,.4895;-.7434,1.3072,.2854;-2.1043,-1.4486,.1898;-.7966,-1.6911,1.0364;-.8124,-2.689,1.4837;.0716,-1.7145,.3574;-.5907,-.9723,1.8353;-2.7946,-2.683,-.4818;-2.0685,-3.4526,-.7587;-3.4381,-3.151,.2789;-3.4262,-2.4591,-1.3442;-4.8895,1.2435,-.1949;-6.2512,1.2223,-.3357;-6.738,2.0817,-.1383;-7.0623,.1101,-.6669;-8.2328,-.1088,.0569;-6.7379,-.7313,-1.7309;-9.0692,-1.1657,-.2782;-8.4821,.5493,.8821;-7.5659,-1.802,-2.0424;-5.8497,-.5393,-2.3226;-8.734,-2.0221,-1.3208;-9.9803,-1.3254,.2865;-7.3062,-2.4545,-2.868;-9.383,-2.8517,-1.5746;-.2336,.4324,.3278; Gaussian 16 GINC-IRENE4267 PENASFRA me_phquinolinamine_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.0062999999999 AuxInfo=1/0/N:16,20,34,30,32,9,7,28,29,10,5,1,4,27,24,2,3,15,14,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:38nC3C3C3C3C3HC3HC3C3HHHNBCHHHCHHHC3NHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s14;/rC:-4.1357,.0333,-.1348;-2.771,-.0168,.0397;-2.1027,1.2351,.1476;-2.8142,2.4596,.0898;-4.2105,2.4421,-.0775;-4.6806,-.8995,-.2056;-2.0819,3.6655,.1843;-4.7437,3.3852,-.1246;-.7152,3.6588,.3286;-.0532,2.4378,.3785;-2.6161,4.6081,.1396;-.146,4.5745,.4025;1.0183,2.3461,.4895;-.7434,1.3072,.2854;-2.1043,-1.4486,.1898;-.7966,-1.6911,1.0364;-.8124,-2.689,1.4837;.0716,-1.7145,.3574;-.5907,-.9723,1.8353;-2.7946,-2.683,-.4818;-2.0685,-3.4526,-.7587;-3.4381,-3.151,.2789;-3.4262,-2.4591,-1.3442;-4.8895,1.2435,-.1949;-6.2512,1.2223,-.3357;-6.738,2.0817,-.1383;-7.0623,.1101,-.6669;-8.2328,-.1088,.0569;-6.7379,-.7313,-1.7309;-9.0692,-1.1657,-.2782;-8.4821,.5493,.8821;-7.5659,-1.802,-2.0424;-5.8497,-.5393,-2.3226;-8.734,-2.0221,-1.3208;-9.9803,-1.3254,.2865;-7.3062,-2.4545,-2.868;-9.383,-2.8517,-1.5746;-.2336,.4324,.3278; me_phquinolinamine_prot Redundant internal coordinates found in file. (old form). Charge = 1 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 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 38 16 20 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.3767 1.0826 1.4269 1.4232 1.5865 1.4174 1.3682 1.4064 1.414 1.0844 1.3826 1.3743 1.0844 1.3898 1.0807 1.0811 1.3279 1.0134 1.5766 1.5657 1.0936 1.1025 1.0942 1.0937 1.1009 1.0921 1.3691 1.0072 1.4158 1.3935 1.3947 1.3888 1.0846 1.389 1.0844 1.3903 1.0837 1.3906 1.0838 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 38 38 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.4118 124.0481 117.5199 116.2952 117.4804 126.1119 121.4099 121.3667 117.2117 119.5024 118.2983 122.1927 118.846 120.5595 120.5905 121.1938 118.9081 119.898 118.798 121.7948 119.4072 123.3884 119.8613 116.7502 124.6349 117.2899 118.0724 122.5603 119.0573 118.3431 110.3648 109.0117 116.5571 104.1203 107.6692 108.3816 111.7599 107.2446 115.5959 105.3005 109.1701 107.1408 118.1802 121.1052 120.6995 116.5774 127.297 116.0525 118.8876 121.2742 119.7896 120.0079 119.5372 120.4547 119.8353 119.9993 120.1579 120.3002 119.5243 120.1718 120.4253 119.476 120.0856 119.6148 120.1984 120.1851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 2 2 2 16 16 16 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 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 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 16 20 5 7 5 7 10 38 10 38 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 38 3 38 17 18 19 17 18 19 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -179.0674 -2.6862 -0.7451 175.636 0.3213 -178.2772 178.6573 0.0589 0.5715 -178.1439 -175.4539 5.8307 -149.9966 27.6806 25.9868 -156.336 0.006 -179.085 178.7727 -0.3183 179.3262 -1.2926 0.559 179.9402 -179.7363 -0.4599 -0.6821 178.5943 -0.0045 179.9024 -179.0696 0.8373 0.3092 178.9136 179.5729 -1.8227 0.1314 -179.9568 -179.7746 0.1372 179.9488 0.0773 0.0349 -179.8366 -0.4425 -179.8193 179.6776 0.3009 147.8225 -98.4032 24.6282 -29.8705 83.9037 -153.0648 150.9966 -94.0804 25.3171 -31.2277 83.6953 -156.9072 164.9579 -11.79 -13.6053 169.6468 134.9056 -47.6364 -41.857 135.6009 177.777 -2.3685 0.2804 -179.8651 -179.0106 -0.0049 -1.5752 177.4305 1.0432 -179.6594 -178.8099 0.4875 1.5612 -179.7577 -177.443 1.2381 -1.0631 179.4083 179.6441 0.1154 -0.2432 179.2855 -178.9162 0.6125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00140 0.00184 0.00304 0.01037 0.01206 0.01322 0.01421 0.01510 0.01633 0.01700 0.01753 0.01769 0.01814 0.01913 0.02007 0.02081 0.02120 0.02356 0.02364 0.02419 0.02441 0.02493 0.02639 0.02688 0.02763 0.02900 0.02956 0.03079 0.03170 0.03376 0.04058 0.04228 0.05151 0.05381 0.09608 0.10162 0.10563 0.10918 0.10965 0.10990 0.11276 0.11479 0.11597 0.11696 0.11729 0.12269 0.12387 0.12581 0.12601 0.13030 0.13094 0.13468 0.15655 0.16036 0.17548 0.18369 0.18672 0.19023 0.19328 0.19483 0.19635 0.20383 0.20913 0.21711 0.22058 0.23330 0.25707 0.26129 0.27401 0.29002 0.29434 0.31712 0.32365 0.32915 0.33819 0.34018 0.34189 0.34221 0.34946 0.35818 0.36005 0.36019 0.36211 0.36285 0.36330 0.36446 0.37030 0.37151 0.37390 0.37774 0.38684 0.39734 0.42235 0.42413 0.44504 0.44722 0.46177 0.46299 0.48090 0.48212 0.48443 0.49641 0.50579 0.51504 0.52303 0.55239 0.55480 Angle between quadratic step and forces= 73.10 degrees. 1 2 0.00028220 0.00000043 0.00000012 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.60164 2.04587 2.69654 2.68952 2.99806 2.67853 2.58547 2.65776 2.67201 2.04916 2.61275 2.59699 2.04930 2.62639 2.04228 2.04307 2.50936 1.91505 2.97930 2.95870 2.06668 2.08337 2.06768 2.06671 2.08036 2.06377 2.58728 1.90335 2.67551 2.63335 2.63561 2.62447 2.04960 2.62476 2.04924 2.62724 2.04798 2.62779 2.04817 2.04735 2.06668 2.16505 2.05111 2.02973 2.05042 2.20107 2.11900 2.11825 2.04573 2.08571 2.06470 2.13267 2.07425 2.10416 2.10470 2.11523 2.07534 2.09261 2.07342 2.12572 2.08405 2.15353 2.09197 2.03768 2.17529 2.04710 2.06075 2.13908 2.07794 2.06548 1.92623 1.90261 2.03431 1.81724 1.87918 1.89162 1.95058 1.87177 2.01753 1.83784 1.90538 1.86996 2.06263 2.11368 2.10660 2.03466 2.22175 2.02550 2.07498 2.11663 2.09072 2.09453 2.08632 2.10233 2.09152 2.09438 2.09715 2.09963 2.08609 2.09739 2.10182 2.08525 2.09589 2.08767 2.09786 2.09763 -3.12532 -0.04688 -0.01300 3.06543 0.00561 -3.11152 3.11816 0.00103 0.00997 -3.10920 -3.06225 0.10176 -2.61794 0.48312 0.45355 -2.72858 0.00010 -3.12562 3.12017 -0.00556 3.12983 -0.02256 0.00976 3.14055 -3.13699 -0.00803 -0.01190 3.11706 -0.00008 3.13989 -3.12535 0.01461 0.00540 3.12263 3.13414 -0.03181 0.00229 -3.14084 -3.13766 0.00239 3.14070 0.00135 0.00061 -3.13874 -0.00772 -3.13844 3.13597 0.00525 2.57999 -1.71746 0.42984 -0.52134 1.46440 -2.67149 2.63539 -1.64201 0.44187 -0.54503 1.46076 -2.73855 2.87906 -0.20577 -0.23746 2.96089 2.35455 -0.83141 -0.73054 2.36668 3.10279 -0.04134 0.00489 -3.13924 -3.12432 -0.00009 -0.02749 3.09675 0.01821 -3.13565 -3.12082 0.00851 0.02725 -3.13736 -3.09696 0.02161 -0.01855 3.13127 3.13538 0.00201 -0.00424 3.12912 -3.12268 0.01069 0.00000 -0.00001 0.00000 -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 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00001 -0.00001 -0.00001 0.00002 -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 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 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 -0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00002 0.00003 0.00000 -0.00000 -0.00002 -0.00005 0.00004 0.00003 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00003 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00006 0.00001 0.00005 0.00004 0.00011 -0.00012 0.00006 -0.00007 -0.00000 -0.00005 -0.00003 0.00007 -0.00004 0.00001 0.00002 -0.00000 -0.00006 0.00006 0.00006 0.00004 -0.00001 -0.00010 0.00011 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00022 0.00026 0.00005 0.00010 0.00003 0.00027 -0.00013 0.00011 -0.00009 -0.00026 -0.00015 -0.00031 0.00024 0.00015 0.00029 0.00020 0.00005 0.00000 0.00021 0.00016 0.00004 0.00018 -0.00012 0.00002 -0.00006 0.00004 -0.00000 0.00009 -0.00012 -0.00009 -0.00017 -0.00014 -0.00008 -0.00032 0.00002 -0.00023 0.00002 -0.00000 -0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00005 0.00002 -0.00012 0.00008 -0.00006 -0.00027 -0.00012 -0.00012 -0.00018 -0.00003 -0.00003 -0.00010 -0.00019 -0.00014 -0.00019 -0.00028 -0.00023 0.00123 -0.00077 0.00148 -0.00052 0.00033 0.00040 -0.00167 -0.00159 0.00000 -0.00010 -0.00007 -0.00017 0.00002 -0.00005 0.00009 0.00002 0.00000 -0.00000 0.00010 0.00010 -0.00005 -0.00004 0.00002 0.00003 0.00004 0.00000 0.00005 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00002 0.00003 0.00000 -0.00000 -0.00002 -0.00005 0.00004 0.00003 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00003 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00006 0.00001 0.00005 0.00004 0.00011 -0.00012 0.00006 -0.00007 -0.00000 -0.00005 -0.00003 0.00007 -0.00004 0.00001 0.00002 -0.00000 -0.00006 0.00006 0.00006 0.00003 -0.00001 -0.00010 0.00011 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00022 0.00026 0.00005 0.00010 0.00003 0.00027 -0.00013 0.00011 -0.00009 -0.00026 -0.00015 -0.00031 0.00024 0.00015 0.00029 0.00020 0.00005 0.00000 0.00021 0.00016 0.00004 0.00018 -0.00012 0.00002 -0.00006 0.00004 -0.00000 0.00009 -0.00012 -0.00009 -0.00017 -0.00014 -0.00008 -0.00032 0.00002 -0.00023 0.00002 -0.00000 -0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00005 0.00002 -0.00012 0.00008 -0.00006 -0.00027 -0.00012 -0.00012 -0.00018 -0.00003 -0.00003 -0.00010 -0.00019 -0.00014 -0.00019 -0.00028 -0.00023 0.00123 -0.00077 0.00148 -0.00052 0.00033 0.00040 -0.00167 -0.00159 0.00000 -0.00010 -0.00007 -0.00017 0.00002 -0.00005 0.00009 0.00002 0.00000 -0.00000 0.00010 0.00010 -0.00005 -0.00004 0.00002 0.00003 0.00004 0.00000 0.00005 0.00001 -0.00002 0.00002 -0.00003 0.00001 2.60164 2.04585 2.69656 2.68952 2.99810 2.67855 2.58548 2.65775 2.67201 2.04916 2.61277 2.59699 2.04929 2.62638 2.04228 2.04307 2.50936 1.91503 2.97929 2.95875 2.06666 2.08340 2.06771 2.06672 2.08036 2.06375 2.58722 1.90340 2.67554 2.63334 2.63560 2.62446 2.04958 2.62477 2.04924 2.62723 2.04799 2.62779 2.04817 2.04735 2.06666 2.16505 2.05111 2.02973 2.05043 2.20107 2.11901 2.11823 2.04574 2.08571 2.06467 2.13270 2.07425 2.10416 2.10471 2.11524 2.07534 2.09260 2.07344 2.12571 2.08404 2.15354 2.09195 2.03769 2.17530 2.04709 2.06074 2.13902 2.07795 2.06552 1.92627 1.90272 2.03419 1.81730 1.87911 1.89161 1.95053 1.87175 2.01760 1.83780 1.90539 1.86998 2.06263 2.11362 2.10666 2.03472 2.22179 2.02549 2.07488 2.11675 2.09071 2.09456 2.08631 2.10231 2.09151 2.09440 2.09713 2.09963 2.08609 2.09741 2.10183 2.08526 2.09587 2.08766 2.09786 2.09763 -3.12510 -0.04662 -0.01295 3.06553 0.00564 -3.11125 3.11803 0.00114 0.00988 -3.10946 -3.06239 0.10145 -2.61770 0.48327 0.45384 -2.72838 0.00016 -3.12562 3.12038 -0.00539 3.12987 -0.02238 0.00964 3.14057 -3.13704 -0.00799 -0.01191 3.11715 -0.00020 3.13980 -3.12552 0.01447 0.00532 3.12231 3.13415 -0.03204 0.00231 -3.14084 -3.13767 0.00237 3.14067 0.00138 0.00060 -3.13869 -0.00770 -3.13856 3.13604 0.00519 2.57972 -1.71758 0.42973 -0.52152 1.46437 -2.67151 2.63528 -1.64220 0.44172 -0.54522 1.46048 -2.73878 2.88029 -0.20655 -0.23597 2.96037 2.35488 -0.83101 -0.73221 2.36509 3.10280 -0.04144 0.00482 -3.13941 -3.12430 -0.00014 -0.02740 3.09677 0.01821 -3.13565 -3.12072 0.00861 0.02720 -3.13740 -3.09694 0.02164 -0.01851 3.13127 3.13543 0.00202 -0.00426 3.12914 -3.12271 0.01070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001182 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.222551e-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 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 38 16 20 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.3767 1.0826 1.4269 1.4232 1.5865 1.4174 1.3682 1.4064 1.414 1.0844 1.3826 1.3743 1.0844 1.3898 1.0807 1.0811 1.3279 1.0134 1.5766 1.5657 1.0936 1.1025 1.0942 1.0937 1.1009 1.0921 1.3691 1.0072 1.4158 1.3935 1.3947 1.3888 1.0846 1.389 1.0844 1.3903 1.0837 1.3906 1.0838 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 38 38 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.4118 124.0481 117.5199 116.2952 117.4804 126.1119 121.4099 121.3667 117.2117 119.5024 118.2983 122.1927 118.846 120.5595 120.5905 121.1938 118.9081 119.898 118.798 121.7948 119.4072 123.3884 119.8613 116.7502 124.6349 117.2899 118.0724 122.5603 119.0573 118.3431 110.3648 109.0117 116.5571 104.1203 107.6692 108.3816 111.7599 107.2446 115.5959 105.3005 109.1701 107.1408 118.1802 121.1052 120.6995 116.5774 127.297 116.0525 118.8876 121.2742 119.7896 120.0079 119.5372 120.4547 119.8353 119.9993 120.1579 120.3002 119.5243 120.1718 120.4253 119.476 120.0856 119.6148 120.1984 120.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 2 2 2 16 16 16 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 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 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 16 20 5 7 5 7 10 38 10 38 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 38 3 38 17 18 19 17 18 19 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -179.0674 -2.6862 -0.7451 175.636 0.3213 -178.2772 178.6573 0.0589 0.5715 -178.1439 -175.4539 5.8307 -149.9966 27.6806 25.9868 -156.336 0.006 -179.085 178.7727 -0.3183 179.3262 -1.2926 0.559 179.9402 -179.7363 -0.4599 -0.6821 178.5943 -0.0045 179.9024 -179.0696 0.8373 0.3092 178.9136 179.5729 -1.8227 0.1314 -179.9568 -179.7746 0.1372 179.9488 0.0773 0.0349 -179.8366 -0.4425 -179.8193 179.6776 0.3009 147.8225 -98.4032 24.6282 -29.8705 83.9037 -153.0648 150.9966 -94.0804 25.3171 -31.2277 83.6953 -156.9072 164.9579 -11.79 -13.6053 169.6468 134.9056 -47.6364 -41.857 135.6009 177.777 -2.3685 0.2804 -179.8651 -179.0106 -0.0049 -1.5752 177.4305 1.0432 -179.6594 -178.8099 0.4875 1.5612 -179.7577 -177.443 1.2381 -1.0631 179.4083 179.6441 0.1154 -0.2432 179.2855 -178.9162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.376729 0.000000 2.378445 1.423235 0.000000 2.771952 2.477367 1.417417 0.000000 2.410639 2.851770 2.439372 1.406426 0.000000 1.082626 2.117976 3.365513 3.854135 3.376940 0.000000 4.184796 3.749050 2.430761 1.413969 2.469072 5.267286 0.000000 3.406592 3.936049 3.416396 2.150692 1.084371 4.285930 2.694262 0.000000 5.005850 4.221398 2.798633 2.429156 3.723233 6.065288 1.374268 4.063072 0.000000 4.765683 3.677842 2.387536 2.776138 4.182266 5.735113 2.379161 4.811554 1.389826 0.000000 4.828381 4.628660 3.411908 2.158193 2.698314 5.891956 1.084440 2.468150 2.133152 3.366887 0.000000 6.068670 5.301211 3.878846 3.419048 4.614981 7.134220 2.149800 4.778171 1.080729 2.138836 2.484322 0.000000 5.683513 4.488271 3.330459 3.854971 5.260372 6.595032 3.383064 5.887036 2.180435 1.081145 4.295159 2.515744 0.000000 3.647868 2.434050 1.368170 2.377926 3.666155 4.540051 2.713518 4.526392 2.352176 1.327898 3.797952 3.323526 2.055374 0.000000 2.535378 1.586504 2.684049 3.973469 4.432340 2.663690 5.114163 5.516442 5.294790 4.398523 6.078560 6.337061 4.923447 3.075029 0.000000 3.936374 2.773962 3.325469 4.711227 5.475355 4.153877 5.574177 6.534257 5.397187 4.246614 6.617838 6.331151 4.460077 3.091438 1.576577 0.000000 4.590745 3.614085 4.341500 5.697244 6.349255 4.584655 6.609050 7.411984 6.452786 5.299250 7.635983 7.373715 5.449050 4.172584 2.209452 1.093639 0.000000 4.582440 3.326170 3.670383 5.081618 5.983599 4.854379 5.797543 7.030381 5.430674 4.154211 6.873636 6.292895 4.171537 3.130501 2.198517 1.102474 1.731987 0.000000 4.178458 2.981721 3.163415 4.446236 5.331071 4.571397 5.143807 6.330591 4.871659 3.747019 6.174084 5.746142 3.925818 2.760761 2.285892 1.094170 1.766255 1.781419 0.000000 3.049244 2.716829 4.028220 5.174389 5.332542 2.610503 6.423037 6.383619 6.723063 5.871814 7.319794 7.776167 6.385396 4.551685 1.565674 2.698274 2.791465 3.139649 3.626617 0.000000 4.100571 3.596606 4.774641 6.019215 6.308786 3.694300 7.180315 7.369873 7.320258 6.328643 8.129137 8.335407 6.686632 5.049939 2.217429 2.818308 2.681262 2.974370 3.881258 1.093657 0.000000 3.286046 3.213328 4.586805 5.648435 5.657503 2.616890 6.950792 6.677586 7.334228 6.534742 7.803855 8.398666 7.079723 5.209370 2.164534 3.111700 2.925643 3.793177 3.908555 1.100878 1.744545 0.000000 2.859774 2.882516 4.198067 5.159909 5.122684 2.302726 6.453966 6.113866 6.897546 6.190632 7.266605 7.954974 6.797423 4.902802 2.263057 3.629237 3.857638 3.960333 4.512085 1.092101 1.781342 1.764450 0.000000 1.426950 2.476166 2.807756 2.422180 1.382605 2.153110 3.727294 2.147883 4.851036 5.014470 4.074463 5.826979 6.048655 4.174290 3.892623 5.184551 5.908002 5.802333 5.245080 4.459654 5.507196 4.652166 4.143799 0.000000 2.435011 3.713239 4.176556 3.677628 2.391434 2.643019 4.860327 2.644900 6.084811 6.356304 4.990357 7.003993 7.401991 5.543340 4.960504 6.334280 6.941807 7.005931 6.447518 5.217423 6.287216 5.236149 4.748756 1.369128 0.000000 3.311766 4.491417 4.720665 3.948590 2.553799 3.622801 4.928735 2.382647 6.243376 6.714232 4.842580 7.068385 7.786204 6.059279 5.834554 7.135437 7.778380 7.812039 7.142243 6.194482 7.267610 6.200392 5.748153 2.030501 1.007212 0.000000 2.975525 4.350897 5.150351 4.913139 3.730707 2.627596 6.178154 4.049264 7.339578 7.459086 6.375823 8.301178 8.463594 6.501367 5.267333 6.738243 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2.149985 4.288503 1.083412 2.479911 2.478647 0.000000 3.949608 2.592886 2.042124 3.290248 4.474272 4.672689 3.726862 5.409644 3.262170 2.014155 4.811293 4.143706 2.292528 1.013399 2.656450 2.308373 3.378516 2.168662 2.091267 4.113349 4.431745 4.807515 4.620403 4.754793 6.105345 6.726418 6.908216 8.021981 6.920780 8.999330 8.267939 8.023281 6.285588 8.999958 9.904011 8.280576 9.905302 0.000000 0.6448569 0.1946005 0.1566434 1 -792.786886341 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.39D-14 1.00D-09 XBig12= 1.81D+02 5.82D+00. AX will form 56 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.39D-14 1.00D-09 XBig12= 1.44D+01 5.61D-01. 114 vectors produced by pass 2 Test12= 3.39D-14 1.00D-09 XBig12= 3.86D-01 1.00D-01. 114 vectors produced by pass 3 Test12= 3.39D-14 1.00D-09 XBig12= 4.22D-03 6.40D-03. 114 vectors produced by pass 4 Test12= 3.39D-14 1.00D-09 XBig12= 3.70D-05 5.02D-04. 114 vectors produced by pass 5 Test12= 3.39D-14 1.00D-09 XBig12= 2.68D-07 3.73D-05. 114 vectors produced by pass 6 Test12= 3.39D-14 1.00D-09 XBig12= 1.91D-09 2.26D-06. 49 vectors produced by pass 7 Test12= 3.39D-14 1.00D-09 XBig12= 1.16D-11 1.81D-07. 3 vectors produced by pass 8 Test12= 3.39D-14 1.00D-09 XBig12= 7.14D-14 2.22D-08. 2 vectors produced by pass 9 Test12= 3.39D-14 1.00D-09 XBig12= 4.54D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 852 with 117 vectors. Isotropic polarizability for W= 0.000000 274.55 Bohr**3. 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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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88458 0.24132 0.23198 0.16110 0.76261 0.53518 0.52994 0.41145 0.45617 0.22855 0.25310 0.34995 -0.24510 -0.14331 0.10595 -0.04105 0.00413 0.00918 0.00515 0.01462 0.02411 1.10443 0.88472 0.23404 0.23341 0.16651 0.75237 0.53368 0.54575 0.43134 0.46315 0.20887 0.15563 0.37692 -0.07637 -0.08912 -0.01171 0.00690 0.00393 0.00965 0.00609 0.01684 0.01853 1.10445 0.88475 0.20453 0.24789 0.17817 0.76200 0.48084 0.56064 0.46077 0.39256 0.03133 0.13950 0.33070 0.16066 0.22461 0.31614 0.07581 0.00616 0.01569 0.01210 0.03445 0.02441 1.10438 0.88479 0.23800 0.23110 0.17028 0.75995 0.54051 0.53002 0.44782 0.38461 0.26643 0.16014 0.35575 -0.47482 0.05277 0.09134 -0.10875 0.00484 0.01528 0.00745 0.02138 0.02534 1.10430 0.88473 0.22787 0.23263 0.18667 0.74786 0.51856 0.52039 0.46848 0.43936 0.19663 0.22667 0.37767 0.12955 0.18286 0.03176 0.03695 0.00433 0.00791 0.00585 0.01655 0.01856 0.27187 0.46495 0.01833 -0.03040 0.00756 0.01343 0.00526 1.10453 0.88457 0.24358 0.23637 0.14993 0.77001 0.54146 0.53836 0.39073 0.45857 0.15769 0.20171 0.31101 -1.00982 -0.04101 -0.00586 0.04454 0.00400 0.01057 0.00544 0.01750 0.02220 0.26956 0.48948 0.02582 -0.05449 0.00686 0.01256 0.00636 1.10434 0.88467 0.23925 0.23398 0.17265 0.75157 0.53380 0.52868 0.44624 0.48398 0.18306 0.24824 0.35851 0.51320 0.11110 0.11832 -0.00165 0.00395 0.00752 0.00563 0.01591 0.02214 1.10450 0.88458 0.23980 0.22963 0.16273 0.76729 0.53629 0.51028 0.41853 0.45414 0.19547 0.08664 0.30033 -0.20703 0.09437 0.00558 0.01372 0.00536 0.00582 0.01863 0.02602 0.02398 0.26940 0.48517 -0.00563 -0.06718 0.00680 0.01317 0.00452 0.26881 0.48070 -0.01731 -0.05278 0.00713 0.01248 0.00554 0.26880 0.47882 -0.02102 -0.05358 0.01597 0.00318 0.00509 1.09527 0.89583 0.26312 0.26854 0.27312 0.85372 0.60246 0.60981 0.62371 0.65509 0.30638 0.32845 0.52987 -0.21252 -0.07947 -0.15936 -0.05685 0.00263 0.00663 0.00348 0.01008 0.01148 1.13284 0.85397 0.15541 0.20187 0.09297 0.66360 0.32648 0.42660 0.21504 0.32254 0.06172 0.03609 0.02974 0.03207 -0.07352 -0.02870 0.04382 0.01492 0.01737 0.02255 0.03075 0.03102 1.10420 0.88492 0.22241 0.21635 0.21360 0.71828 0.52879 0.50805 0.50756 0.56372 0.36476 0.43246 0.34972 0.22821 -0.04182 0.03139 0.00451 0.00176 0.00831 0.00988 0.00764 0.00255 0.26585 0.46743 0.02468 0.01683 0.00597 0.01174 0.00648 0.26111 0.48333 0.01543 0.02677 0.01127 0.00521 0.00828 0.26913 0.47171 0.05665 0.01467 0.00630 0.00810 0.00960 1.10419 0.88492 0.21621 0.22459 0.21275 0.72158 0.51236 0.53113 0.50619 0.53257 0.37686 0.36805 0.35683 0.15109 -0.00178 -0.03408 0.00330 0.00416 0.01056 0.00452 0.00310 0.00797 0.26678 0.47494 0.03893 -0.00012 0.00862 0.00996 0.00555 0.26109 0.47742 0.01846 0.01465 0.00819 0.00779 0.00873 0.26918 0.47440 0.06202 0.02181 0.00799 0.00604 0.01006 1.10451 0.88474 0.21458 0.24700 0.16512 0.76431 0.50030 0.55458 0.43036 0.34844 0.04007 0.12981 0.33040 0.76546 -0.01934 0.10599 0.03245 0.00630 0.02743 0.00980 0.03114 0.02776 1.09515 0.89603 0.24221 0.25212 0.32087 0.82600 0.56671 0.58466 0.70436 0.67358 0.30033 0.37832 0.61843 -0.22892 -0.10505 -0.06530 -0.06990 0.00267 0.00493 0.00220 0.00884 0.00932 0.26956 0.39203 -0.03368 -0.00237 0.00991 0.01747 0.01441 1.10446 0.88478 0.21572 0.19630 0.21713 0.75343 0.50553 0.47640 0.50824 0.38467 0.20176 0.16435 0.22443 0.15286 -0.25043 0.09707 0.18346 0.01922 0.01927 0.02004 0.01585 0.02214 1.10437 0.88469 0.22225 0.21356 0.20614 0.75289 0.50884 0.49711 0.48649 0.46579 0.20018 0.29370 0.28895 -0.05257 -0.06753 -0.00460 0.13634 0.00798 0.01089 0.01196 0.01396 0.01102 1.10437 0.88468 0.21782 0.21893 0.20589 0.75088 0.50266 0.50555 0.48343 0.47011 0.31265 0.24084 0.26925 -0.44243 0.10125 -0.14865 0.11247 0.01030 0.01122 0.01189 0.01292 0.01003 1.10442 0.88469 0.21668 0.21267 0.20801 0.75692 0.50163 0.49606 0.48933 0.45346 0.27775 0.22620 0.26357 0.10484 0.06119 -0.02397 0.00011 0.01013 0.01269 0.01086 0.01430 0.01093 0.27123 0.48839 0.03057 -0.04527 0.00517 0.00861 0.01103 1.10442 0.88470 0.21957 0.21088 0.20704 0.75595 0.50553 0.49315 0.48717 0.45549 0.21341 0.25747 0.29884 -0.06653 -0.03324 0.03543 0.02368 0.00907 0.01107 0.01144 0.01425 0.01316 0.27209 0.47988 0.02288 -0.04601 0.01171 0.00510 0.00773 1.10440 0.88471 0.21830 0.21126 0.20963 0.75432 0.50374 0.49447 0.49252 0.46040 0.23938 0.28471 0.24202 0.27167 0.02169 0.06346 -0.03937 0.01257 0.01208 0.00943 0.00995 0.01396 0.27182 0.49034 0.01433 -0.04768 0.01202 0.00488 0.00758 0.27192 0.49087 0.01781 -0.05437 0.00511 0.00853 0.01085 0.27181 0.49070 0.01833 -0.03180 0.00832 0.01087 0.00537 0.26315 0.38944 -0.02874 -0.06792 0.01068 0.02162 0.01046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C H C H C C H H H N B C H H H C H H H C N H C C C C H C H C H H H H 0.115929 0.024423 -0.648164 0.291412 -0.566138 0.248984 0.963931 0.243858 -0.965099 0.123332 0.293753 0.295419 0.302750 0.168525 0.390867 -0.867244 0.201018 0.188589 0.163858 -0.697079 0.195336 0.203674 0.148505 -0.701220 -0.017560 0.332675 -0.116667 -0.192417 0.153929 -0.292495 0.230276 -0.111937 0.246619 -0.475331 0.246711 0.249290 0.226394 0.401296 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 24 25 27 28 29 30 32 34 C C C C C C C C N B C C C N C C C C C C 0.364913 0.024423 -0.648164 0.291412 -0.322280 1.257684 -0.669680 0.426082 0.569820 0.390867 -0.313779 -0.149565 -0.701220 0.315115 -0.116667 0.037859 0.400548 -0.045785 0.137353 -0.248937 1.00000 367.210 70.836 294.921 21.765 27.488 161.506 316.716 40.722 274.091 5.758 22.285 176.025 -17.5354 -7.3726 -0.0005 -0.0005 -0.0004 17.3475 29.8843 48.2094 67.6723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5801 47.2967 67.5615 76.8354 87.2127 110.4060 120.6673 170.4487 175.9855 191.6032 210.8726 247.1842 276.4994 302.7450 323.3776 346.4116 359.2705 378.1730 425.8237 428.0876 446.4610 455.7800 501.7432 528.9908 546.7635 567.6476 576.7727 634.9163 636.5329 650.7035 666.4705 692.9313 722.4120 764.4766 771.0243 779.5134 803.0678 811.1612 843.4670 847.8328 853.4790 870.1491 873.7870 899.9822 917.4607 947.9482 968.9097 971.9958 1003.9136 1010.2101 1017.5028 1024.5986 1024.7805 1028.4962 1061.2508 1096.0414 1117.2609 1151.9585 1155.0776 1182.6967 1186.7903 1208.6284 1215.8313 1262.2602 1268.7591 1287.2910 1315.8373 1329.8042 1336.8356 1345.2113 1356.9929 1367.2612 1395.4579 1425.7252 1446.3977 1455.0405 1462.5910 1467.0725 1487.2365 1491.3091 1500.0857 1515.5782 1539.2825 1569.2932 1620.4160 1648.8016 1661.4263 1669.0968 1680.2965 1697.5731 2994.8035 3017.8715 3080.7871 3091.8524 3118.9985 3137.6354 3190.8085 3195.3458 3196.4930 3204.6455 3206.9479 3211.4633 3221.9319 3224.3221 3245.7881 3263.5323 3591.9898 3668.4309 5.0918 3.7468 3.0407 3.3015 3.0498 4.4529 1.6631 1.7198 1.4030 3.8730 3.1254 4.9450 3.5594 2.6608 3.0746 2.8541 1.4942 2.2823 2.8122 2.9502 3.1838 4.1656 3.4463 3.4673 6.4234 4.9867 4.2391 6.1199 2.8260 5.6279 3.2338 1.4508 2.0108 2.8962 2.8617 1.3679 2.9610 2.5466 1.3617 1.6002 2.4369 1.3583 1.6411 2.7014 2.2389 1.4733 1.7001 2.5031 1.3478 1.3665 3.6263 3.2050 1.6314 1.3011 2.0344 2.1782 1.5044 2.8069 2.6947 1.5535 1.1368 1.1243 1.6007 2.0410 1.8448 1.5270 2.8972 1.9374 1.5671 1.4995 1.7841 1.8347 2.2451 6.5232 1.0491 1.1188 4.2061 1.9059 1.0997 1.0916 2.5277 2.3156 2.2437 2.4649 2.5788 5.7953 5.8120 4.7801 5.7367 5.0555 1.0521 1.0480 1.0810 1.0846 1.1016 1.1013 1.0877 1.0887 1.0932 1.0920 1.0925 1.0960 1.0995 1.0906 1.0943 1.0985 1.0803 1.0763 0.0021 0.0049 0.0082 0.0115 0.0137 0.0320 0.0143 0.0294 0.0256 0.0838 0.0819 0.1780 0.1603 0.1437 0.1894 0.2018 0.1136 0.1923 0.3004 0.3185 0.3739 0.5098 0.5112 0.5717 1.1314 0.9467 0.8309 1.4536 0.6746 1.4040 0.8463 0.4104 0.6183 0.9973 1.0023 0.4897 1.1251 0.9873 0.5708 0.6777 1.0459 0.6059 0.7382 1.2892 1.1104 0.7800 0.9404 1.3934 0.8003 0.8217 2.2120 1.9824 1.0094 0.8109 1.3500 1.5417 1.1064 2.1946 2.1183 1.2803 0.9433 0.9677 1.3942 1.9160 1.7497 1.4909 2.9555 2.0186 1.6501 1.5987 1.9357 2.0208 2.5759 7.8124 1.2931 1.3955 5.3013 2.4169 1.4332 1.4304 3.3513 3.1339 3.1322 3.5765 3.9895 9.2824 9.4522 7.8460 9.5430 8.5837 5.5597 5.6238 6.0451 6.1091 6.3141 6.3877 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