Gaussian 16 GINC-EXP-7-16 KEVINKWY Title Card Required ES64L-G16RevC.01 24-Jul-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 39 (5D, 7F) def2TZVPP UwB97XD def2TZVPP FTS # opt=(ts,modredundant,noeigen,maxstep=10,notrust,gdiis,recalc=20) freq uwb97xd nosymm def2tzvpp 465.6942319999997 0 2 AuxInfo=1/0/N:36,29,25,27,23,24,1,3,22,2,33,4,10,11,12,13,14,34,35,9;21,16,17,18,19,20,15/E:(3,4)(5,6)(7,8)(13,14,15,16,17);(2,3,4,5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,18.1;/rA:39nCC3CCHHHHSFFFFFSFFFFFClC3C3C3C3HC3HC3HHHC3O1OCHHH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;;s15;s15;s15;s15;s15;s15;s2;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s4;s33;s33;s35;s36;s36;s36;/rC:.6497,.5151,-.9787;.2181,-.5147,.0425;.6271,.3709,1.1987;.7983,1.5279,.1819;-.0559,.8152,-1.7485;1.5933,.2352,-1.4429;-.0902,.5488,1.9937;1.5671,.0357,1.633;2.4306,2.4216,.2652;3.2142,1.0285,.167;2.4813,2.5721,-1.3164;1.7684,3.8632,.3744;2.456,2.3287,1.8555;3.8419,3.1284,.3324;-4.2537,.2265,.2498;-4.5265,-1.1159,1.0764;-3.9775,1.0128,1.6238;-4.0167,1.5831,-.5659;-4.565,-.5438,-1.1148;-5.7728,.5898,.3745;-2.0507,-.2919,.0861;.3419,-1.9445,-.0524;.4085,-2.5683,-1.3039;.3833,-2.7319,1.1045;.5242,-3.9414,-1.393;.364,-1.9677,-2.2032;.4993,-4.1044,1.0097;.3184,-2.2583,2.0755;.57,-4.712,-.2379;.5773,-4.4162,-2.3631;.5327,-4.7061,1.9076;.6594,-5.7876,-.3099;-.3417,2.5517,.1697;-.8024,3.0007,-.8387;-.739,2.853,1.396;-1.7935,3.815,1.486;-2.0106,3.9128,2.5444;-2.6688,3.4628,.9452;-1.465,4.7661,1.0705; g16 Output=Me_TS2_1_anti.log nprocshared=32 mem=62GB # opt=(ts,modredundant,noeigen,maxstep=10,notrust,gdiis,recalc=20) fre 1/5=1,8=10,9=1,10=4,11=1,18=120,19=11,26=3,38=1,71=20/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,9=1,10=4,11=1,18=20,19=11,26=3,71=20/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,9=1,11=1,18=20,19=11,26=3,71=20/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms Cl21 and C2 Dist= 4.31D+00. The following ModRedundant input section has been read: B 2 21 B 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 1 2 2 2 3 3 3 4 4 9 9 9 9 9 15 15 15 15 15 15 22 22 23 23 24 24 25 25 27 27 29 33 33 35 36 36 36 2 4 5 6 3 21 22 4 7 8 9 33 10 11 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 1.5131 1.5475 1.0865 1.0882 1.5127 2.2802 1.4383 1.5498 1.0854 1.0883 1.8628 1.5323 1.6014 1.5896 1.5901 1.5932 1.5798 1.5999 1.6069 1.6006 1.5977 1.5668 2.2691 1.3999 1.4 1.3808 1.0823 1.3807 1.0823 1.3893 1.0814 1.3895 1.0814 1.0817 1.1962 1.3238 1.4303 1.0849 1.0875 1.0887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 4 4 5 1 1 1 3 3 21 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 16 16 16 16 17 17 17 18 18 18 19 19 2 2 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 4 4 34 33 35 35 35 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 35 36 36 36 36 36 36 4 5 6 5 6 6 3 21 22 21 22 22 4 7 8 7 8 8 3 9 33 9 33 33 10 11 12 13 11 13 14 12 14 13 14 14 17 19 20 21 18 20 21 19 20 21 20 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 38 39 38 39 39 88.0901 118.7465 111.1067 114.3971 113.889 109.3816 92.3102 103.3095 127.4073 101.3729 127.5255 100.6058 88.0185 118.492 110.9919 115.5404 113.3437 109.2122 89.5908 115.5761 111.0906 115.1929 114.9499 109.3713 90.4968 91.6547 94.1953 91.755 90.3281 90.1517 87.4005 89.7578 88.3648 89.4848 87.9073 88.2465 89.8928 90.2013 89.3183 90.638 89.7491 89.153 90.377 90.1235 89.2883 90.7526 89.4753 90.9947 120.4006 120.4672 119.1288 120.3119 119.5763 120.1112 120.3171 119.5766 120.1055 120.0474 119.9056 120.0469 120.0446 119.9159 120.0394 120.1481 119.9281 119.9238 122.9597 111.5921 125.4466 115.6355 105.6354 110.1346 109.9468 110.6916 110.7348 109.6359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 4 10 11 16 17 20 2 4 10 11 16 17 20 2 9 9 9 15 15 15 21 9 9 9 15 15 15 21 14 12 13 18 19 21 15 14 12 13 18 19 21 15 10 4 4 17 16 16 34 10 4 4 17 16 16 34 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.8973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.6922 183.4097 179.6418 180.0941 179.9563 173.3813 180.0058 179.779 180.5096 181.3883 178.6271 180.4699 184.9616 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 21 21 21 22 22 22 1 1 1 1 3 3 3 3 22 22 22 22 1 1 3 3 21 21 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 33 33 33 33 1 1 3 3 9 9 2 2 24 24 2 2 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 4 34 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 35 35 35 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 33 33 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 35 35 36 36 36 3 21 22 3 21 22 3 21 22 3 9 33 3 9 33 3 9 33 4 7 8 4 7 8 4 7 8 16 17 18 19 16 17 18 19 16 17 18 19 23 24 23 24 23 24 1 9 33 1 9 33 1 9 33 10 11 12 13 10 11 12 13 10 11 12 13 34 35 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 36 37 38 39 -10.7888 91.471 -153.7566 -127.731 -25.4712 89.3012 104.1379 -153.6023 -38.8299 10.5192 128.4563 -106.1839 131.4005 -110.6625 14.6974 -101.7708 16.1662 141.5261 10.7728 128.942 -103.5195 -93.2984 24.8708 152.4093 153.6722 -88.1586 39.3799 168.1647 -102.101 -12.2634 77.7293 -97.842 -8.1078 81.7298 171.7226 34.2617 123.996 -146.1664 -56.1737 -24.9797 155.6984 -155.623 25.0551 91.0 -88.3219 -10.5224 -128.7999 102.6543 -131.3519 110.3706 -18.1751 101.5313 -16.7463 -145.292 -50.6374 39.7052 129.5836 -140.8044 51.8598 142.2024 -127.9192 -38.3072 -176.8759 -86.5333 3.3452 92.9571 -37.7007 141.869 -137.5462 42.0236 91.0602 -89.37 -179.8511 -0.1321 -0.5202 179.1988 179.8611 0.1846 0.5307 -179.1459 0.2533 -179.8644 -179.4642 0.4181 -0.2741 179.8709 179.4007 -0.4542 0.0101 179.9218 -179.872 0.0396 0.0003 -179.9113 179.8551 -0.0566 179.3523 -1.0908 178.1067 58.5418 -62.3764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 39 1.00e+00 60 F Berny optimization. saddle point Step number 1 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04538 0.00133 0.00320 0.00420 0.00511 0.00534 0.01058 0.01254 0.01391 0.01492 0.01735 0.01784 0.02105 0.02294 0.02378 0.02528 0.02704 0.02805 0.02865 0.02895 0.03189 0.03471 0.03773 0.03984 0.04126 0.04345 0.04646 0.04800 0.04949 0.05103 0.05382 0.06176 0.06701 0.07390 0.07762 0.08359 0.08457 0.10004 0.10021 0.10463 0.10764 0.11094 0.11556 0.11569 0.11765 0.11933 0.11976 0.12434 0.12716 0.13019 0.13230 0.15393 0.15675 0.15782 0.16710 0.18020 0.18360 0.18989 0.19099 0.19169 0.19602 0.19689 0.19955 0.20050 0.21009 0.21385 0.21826 0.22017 0.22824 0.23035 0.23406 0.23721 0.24712 0.25184 0.25597 0.25705 0.26258 0.26836 0.28121 0.30164 0.31738 0.32045 0.32766 0.33375 0.34572 0.34743 0.34809 0.35175 0.35278 0.35434 0.35547 0.36173 0.36321 0.36424 0.36454 0.36523 0.36647 0.37696 0.37900 0.38664 0.39296 0.41877 0.42036 0.42550 0.42737 0.44559 0.46845 0.47473 0.49740 0.52365 0.91980 R6 R23 R19 R20 D25 1 0.68451 -0.67946 -0.06688 -0.06425 0.06407 R18 D3 R21 R7 D42 Angle between quadratic step and forces= 69.30 degrees. 1 2 0.00007131 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.85941 2.92435 2.05323 2.05642 2.85867 4.30886 2.71804 2.92877 2.05113 2.05661 3.52014 2.89566 3.02618 3.00382 3.00494 3.01080 2.98547 3.02335 3.03663 3.02477 3.01917 2.96090 4.28796 2.64548 2.64561 2.60938 2.04526 2.60908 2.04530 2.62545 2.04361 2.62573 2.04363 2.04403 2.26040 2.50163 2.70284 2.05010 2.05509 2.05730 1.53746 2.07252 1.93918 1.99661 1.98774 1.90907 1.61112 1.80309 2.22368 1.76929 2.22574 1.75590 1.53621 2.06808 1.93717 2.01656 1.97822 1.90611 1.56365 2.01718 1.93890 2.01049 2.00625 1.90889 1.57947 1.59968 1.64402 1.60143 1.57652 1.57344 1.52543 1.56657 1.54226 1.56180 1.53427 1.54019 1.56892 1.57431 1.55890 1.58193 1.56642 1.55601 1.57738 1.57295 1.55837 1.58393 1.56164 1.58816 2.10139 2.10255 2.07919 2.09984 2.08700 2.09634 2.09993 2.08701 2.09624 2.09522 2.09275 2.09521 2.09517 2.09293 2.09508 2.09698 2.09314 2.09306 2.14605 1.94765 2.18946 2.01822 1.84369 1.92221 1.91893 1.93193 1.93269 1.91351 3.10489 3.22349 3.20110 3.13534 3.14323 3.14083 3.02608 3.14169 3.13773 3.15049 3.16582 3.11763 3.14979 3.22819 -0.18830 1.59647 -2.68356 -2.22933 -0.44456 1.55860 1.81755 -2.68087 -0.67771 0.18360 2.24198 -1.85326 2.29337 -1.93142 0.25652 -1.77624 0.28215 2.47010 0.18802 2.25046 -1.80676 -1.62836 0.43408 2.66004 2.68208 -1.53866 0.68731 2.93503 -1.78200 -0.21404 1.35663 -1.70767 -0.14151 1.42645 2.99712 0.59798 2.16414 -2.55108 -0.98042 -0.43598 2.71745 -2.71613 0.43729 1.58825 -1.54151 -0.18365 -2.24798 1.79166 -2.29252 1.92633 -0.31722 1.77205 -0.29228 -2.53582 -0.88379 0.69299 2.26166 -2.45750 0.90512 2.48190 -2.23261 -0.66859 -3.08707 -1.51029 0.05838 1.62241 -0.65800 2.47608 -2.40063 0.73345 1.58930 -1.55980 -3.13899 -0.00231 -0.00908 3.12761 3.13917 0.00322 0.00926 -3.12669 0.00442 -3.13923 -3.13224 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3.00381 3.00494 3.01080 2.98547 3.02335 3.03663 3.02477 3.01916 2.96090 4.28796 2.64548 2.64562 2.60937 2.04526 2.60908 2.04530 2.62546 2.04361 2.62573 2.04363 2.04403 2.26041 2.50162 2.70284 2.05010 2.05509 2.05730 1.53746 2.07252 1.93917 1.99661 1.98774 1.90907 1.61112 1.80309 2.22368 1.76928 2.22574 1.75590 1.53621 2.06808 1.93717 2.01657 1.97822 1.90611 1.56365 2.01719 1.93889 2.01050 2.00625 1.90889 1.57947 1.59968 1.64402 1.60143 1.57652 1.57344 1.52543 1.56657 1.54226 1.56180 1.53427 1.54019 1.56892 1.57431 1.55890 1.58193 1.56641 1.55601 1.57738 1.57295 1.55837 1.58394 1.56164 1.58816 2.10139 2.10255 2.07919 2.09984 2.08700 2.09634 2.09993 2.08701 2.09624 2.09522 2.09275 2.09521 2.09517 2.09293 2.09508 2.09698 2.09314 2.09306 2.14605 1.94765 2.18946 2.01822 1.84368 1.92222 1.91893 1.93193 1.93269 1.91351 3.10489 3.22349 3.20110 3.13534 3.14324 3.14082 3.02609 3.14169 3.13773 3.15049 3.16583 3.11763 3.14979 3.22820 -0.18832 1.59644 -2.68359 -2.22935 -0.44459 1.55857 1.81752 -2.68090 -0.67774 0.18361 2.24201 -1.85323 2.29339 -1.93140 0.25655 -1.77621 0.28218 2.47013 0.18804 2.25049 -1.80673 -1.62834 0.43410 2.66007 2.68211 -1.53863 0.68734 2.93508 -1.78195 -0.21399 1.35668 -1.70762 -0.14146 1.42650 2.99717 0.59803 2.16418 -2.55104 -0.98037 -0.43597 2.71746 -2.71613 0.43729 1.58826 -1.54150 -0.18367 -2.24801 1.79162 -2.29255 1.92630 -0.31725 1.77203 -0.29231 -2.53586 -0.88379 0.69299 2.26166 -2.45750 0.90513 2.48190 -2.23261 -0.66858 -3.08706 -1.51029 0.05839 1.62241 -0.65801 2.47607 -2.40063 0.73344 1.58930 -1.55981 -3.13900 -0.00231 -0.00908 3.12761 3.13917 0.00322 0.00926 -3.12669 0.00442 -3.13922 -3.13224 0.00730 -0.00479 3.13934 3.13113 -0.00793 0.00018 3.14023 -3.13936 0.00069 0.00001 -3.14005 3.13906 -0.00099 3.13036 -0.01898 3.10860 1.02180 -1.08862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000458 0.000071 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.787394e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 15 15 15 15 15 15 22 22 23 23 24 24 25 25 27 27 29 33 33 35 36 36 36 2 4 5 6 3 21 22 4 7 8 9 33 10 11 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 1.5131 1.5475 1.0865 1.0882 1.5127 2.2802 1.4383 1.5498 1.0854 1.0883 1.8628 1.5323 1.6014 1.5896 1.5901 1.5932 1.5798 1.5999 1.6069 1.6006 1.5977 1.5668 2.2691 1.3999 1.4 1.3808 1.0823 1.3807 1.0823 1.3893 1.0814 1.3895 1.0814 1.0817 1.1962 1.3238 1.4303 1.0849 1.0875 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 4 4 5 1 1 1 3 3 21 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 16 16 16 16 17 17 17 18 18 18 19 19 2 2 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 4 4 34 33 35 35 35 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 35 36 36 36 36 36 36 4 5 6 5 6 6 3 21 22 21 22 22 4 7 8 7 8 8 3 9 33 9 33 33 10 11 12 13 11 13 14 12 14 13 14 14 17 19 20 21 18 20 21 19 20 21 20 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 38 39 38 39 39 88.0901 118.7465 111.1067 114.3971 113.889 109.3816 92.3102 103.3095 127.4073 101.3729 127.5255 100.6058 88.0185 118.492 110.9919 115.5404 113.3437 109.2122 89.5908 115.5761 111.0906 115.1929 114.9499 109.3713 90.4968 91.6547 94.1953 91.755 90.3281 90.1517 87.4005 89.7578 88.3648 89.4848 87.9073 88.2465 89.8928 90.2013 89.3183 90.638 89.7491 89.153 90.377 90.1235 89.2883 90.7526 89.4753 90.9947 120.4006 120.4672 119.1288 120.3119 119.5763 120.1112 120.3171 119.5766 120.1055 120.0474 119.9056 120.0469 120.0446 119.9159 120.0394 120.1481 119.9281 119.9238 122.9597 111.5921 125.4466 115.6355 105.6354 110.1346 109.9468 110.6916 110.7348 109.6359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 10 11 16 17 20 2 4 10 11 16 17 20 9 9 9 15 15 15 21 9 9 9 15 15 15 14 12 13 18 19 21 15 14 12 13 18 19 21 10 4 4 17 16 16 34 10 4 4 17 16 16 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.8973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.6922 183.4097 179.6418 180.0941 179.9563 173.3813 180.0058 179.779 180.5096 181.3883 178.6271 180.4699 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 21 21 21 22 22 22 1 1 1 1 3 3 3 3 22 22 22 22 1 1 3 3 21 21 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 33 33 33 33 1 1 3 3 9 9 2 2 24 24 2 2 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 4 34 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 35 35 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 33 33 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 35 35 36 36 3 21 22 3 21 22 3 21 22 3 9 33 3 9 33 3 9 33 4 7 8 4 7 8 4 7 8 16 17 18 19 16 17 18 19 16 17 18 19 23 24 23 24 23 24 1 9 33 1 9 33 1 9 33 10 11 12 13 10 11 12 13 10 11 12 13 34 35 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 36 37 38 -10.7888 91.471 -153.7566 -127.731 -25.4712 89.3012 104.1379 -153.6023 -38.8299 10.5192 128.4563 -106.1839 131.4005 -110.6625 14.6974 -101.7708 16.1662 141.5261 10.7728 128.942 -103.5195 -93.2984 24.8708 152.4093 153.6722 -88.1586 39.3799 168.1647 -102.101 -12.2634 77.7293 -97.842 -8.1078 81.7298 171.7226 34.2617 123.996 -146.1664 -56.1737 -24.9797 155.6984 -155.623 25.0551 91.0 -88.3219 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 465.6942319999997 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0.000000 1.513135 0.000000 2.182317 1.512743 0.000000 1.547502 2.127971 1.549841 0.000000 1.086522 2.247549 3.057847 2.228075 0.000000 1.088210 2.158630 2.816030 2.223262 1.774678 0.000000 3.063228 2.243444 1.085410 2.242919 3.751828 3.839561 0.000000 2.809322 2.156933 1.088309 2.218811 3.830971 3.082443 1.771993 0.000000 2.890268 3.683295 2.886132 1.862779 3.580275 2.898126 3.584663 2.882541 0.000000 2.855360 3.372511 2.861884 2.467007 3.795834 2.418376 3.806123 2.418280 1.601388 0.000000 2.774895 4.061643 3.822237 2.483469 3.116203 2.503160 4.654369 3.995997 1.589551 2.262801 0.000000 3.780500 4.656160 3.765477 2.536120 4.138305 4.061497 4.130658 4.034140 1.590146 3.188853 2.243628 0.000000 3.818975 4.047227 2.758505 2.488006 4.646470 4.000802 3.109770 2.469265 1.593248 2.261945 3.181359 2.240858 0.000000 4.328807 5.146679 4.323173 3.442047 4.987392 4.071697 4.987627 4.053555 1.579843 2.197921 2.208904 2.200228 2.209140 0.000000 5.063171 4.537574 4.974290 5.217411 4.686348 6.087069 4.525387 5.985897 7.035523 7.511344 7.301706 7.036143 7.212344 8.600404 0.000000 5.803161 4.893067 5.365198 6.011981 5.629928 6.754559 4.826287 6.226401 7.846885 8.083637 8.272617 8.056726 7.824845 9.412684 1.599886 0.000000 5.332060 4.736721 4.668491 5.015246 5.175951 6.406403 3.932257 5.629975 6.700289 7.337792 7.265779 6.534635 6.570794 8.202835 1.606915 2.265433 0.000000 4.804820 4.764973 5.113602 4.873116 4.204361 5.835919 4.799868 6.197467 6.554529 7.289143 6.615537 6.288976 6.950978 8.059355 1.600639 3.200274 2.263116 0.000000 5.322809 4.921183 5.757319 5.893932 4.751873 6.215963 5.556920 6.744492 7.722434 8.039352 7.707077 7.858214 8.146681 9.287365 1.597674 2.264986 3.204358 2.263985 0.000000 6.563853 6.100868 6.456436 6.640516 6.102515 7.595174 5.908839 7.467524 8.406101 9.000089 8.655501 8.221010 8.539926 9.944264 1.566843 2.225978 2.227719 2.225924 2.227490 0.000000 3.012839 2.280150 2.974531 3.382002 2.927638 3.986755 2.861602 3.948221 5.241891 5.428607 5.541539 5.651026 5.505352 6.817796 2.269093 2.790926 2.789076 2.793964 2.797716 3.835904 0.000000 2.646236 1.438327 2.647229 3.510124 3.263597 2.872339 3.254198 2.874566 4.850441 4.139739 5.155053 5.995593 5.135166 6.175182 5.091639 5.065869 5.496601 5.630813 5.212328 6.632830 2.911202 0.000000 3.109913 2.463022 3.866521 4.374773 3.444019 3.046744 4.564979 4.092565 5.608092 4.793045 5.542628 6.784611 6.176983 6.849737 5.653423 5.668329 6.374334 6.112400 5.373026 7.141295 3.627926 1.399930 0.000000 3.866949 2.463901 3.113694 4.378211 4.573175 4.093447 3.431801 3.056177 5.608402 4.799349 6.196312 6.778391 5.519883 6.848438 5.566321 5.168993 5.771305 6.385086 5.847892 7.032981 3.593681 1.399999 2.414096 0.000000 4.477486 3.727805 5.032207 5.698106 4.804982 4.311505 5.657594 5.105056 6.846291 5.862569 6.801590 8.098368 7.321074 7.997878 6.549742 6.292205 7.342338 7.198934 6.125437 7.956601 4.704977 2.411996 1.380822 2.778517 0.000000 2.783092 2.678763 4.136606 4.254027 2.850875 2.634771 4.914541 4.491969 5.443366 4.766469 5.087183 6.528120 6.269679 6.670516 5.670562 5.949691 6.509794 5.871952 5.244685 7.130557 3.725615 2.151021 1.082305 3.394861 2.139519 0.000000 5.031476 3.728290 4.481026 5.700595 5.667257 5.103267 4.792422 4.320763 6.846352 5.867502 7.342624 8.092992 6.777011 7.996552 6.474955 5.847628 6.826693 7.431330 6.545067 7.859849 4.678700 2.411983 2.778584 1.380665 2.408310 3.860858 0.000000 4.138816 2.680187 2.788633 4.260438 4.920350 4.496883 2.837819 2.649084 5.444304 4.778277 6.286196 6.516861 5.065384 6.668637 5.514645 5.077061 5.418320 6.366079 6.079862 6.935915 3.665631 2.151104 3.394867 1.082326 3.860807 4.288850 2.139336 0.000000 5.279976 4.221367 5.282306 6.258178 5.764003 5.193639 5.752521 5.199565 7.389434 6.333231 7.607548 8.680196 7.583569 8.514872 6.920645 6.374523 7.544442 7.795813 6.671661 8.289436 5.148833 2.783049 2.399600 2.399554 1.389331 3.381747 1.389474 3.381713 0.000000 5.122510 4.597609 5.967047 6.469820 5.305291 4.849187 6.639156 6.063721 7.556384 6.557455 7.318304 8.801248 8.174358 8.651302 7.191765 6.983707 8.131145 7.767063 6.557206 8.536854 5.469493 3.391755 2.136626 3.859943 1.081434 2.462974 3.388110 4.942228 2.145772 0.000000 5.967038 4.598424 5.127072 6.473887 6.648194 6.063562 5.292362 4.861095 7.556710 6.565542 8.195337 8.792665 7.293117 8.649382 7.070295 6.259160 7.288904 8.146814 7.241993 8.375930 5.429276 3.391819 3.860017 2.136600 3.388044 4.942287 1.081441 2.462909 2.145828 4.280828 0.000000 6.338076 5.303022 6.340594 7.333278 6.795407 6.199124 6.783611 6.205594 8.417745 7.294761 8.614891 9.738361 8.590095 9.488696 7.785989 7.116257 8.454862 8.732656 7.445768 9.083618 6.140354 3.864704 3.378566 3.378476 2.144698 4.273547 2.144781 4.273448 1.081655 2.470466 2.470420 0.000000 2.539554 3.119689 2.598760 1.532320 2.603280 3.422102 2.720610 3.480603 2.776954 3.868405 3.190302 2.492884 3.273962 4.226277 4.551593 5.637939 4.207329 3.871107 5.391523 5.778220 3.318742 4.553350 5.380442 5.414363 6.734414 5.153071 6.761366 5.215736 7.332066 7.470753 7.514037 8.412840 0.000000 2.882042 3.765098 3.620873 2.402739 2.482262 3.708400 3.813314 4.529309 3.464977 4.586290 3.345788 2.970633 4.281102 4.791371 4.559892 5.872226 4.482942 3.523623 5.176554 5.655872 3.640734 5.136445 5.718087 6.167966 7.089413 5.282755 7.456054 6.116031 7.856877 7.696634 8.289729 8.924694 1.196155 0.000000 3.610159 3.753575 2.840084 2.365040 3.808896 4.511287 2.467264 3.648420 3.392831 4.524090 4.219775 2.889935 3.270236 4.710865 4.534864 5.495368 3.731719 4.025575 5.699143 5.612853 3.650565 5.126651 6.164160 5.703916 7.452362 6.116389 7.077220 5.263525 7.849344 8.288860 7.682351 8.917657 1.323803 2.240512 0.000000 4.788889 4.987698 4.219533 3.694539 4.741419 5.732728 3.718532 5.059492 4.612518 5.880675 5.260460 3.731719 4.517171 5.793163 4.523052 5.652510 3.555448 3.759593 5.783128 5.241373 4.346592 6.332442 7.306155 6.909835 8.592027 7.190662 8.258384 6.457014 9.014928 9.390985 8.843029 10.072359 2.331632 2.655152 1.430281 0.000000 5.570790 5.552448 4.616690 4.377168 5.643226 6.512406 3.912535 5.353708 5.209888 6.424210 6.072943 4.358079 4.789070 6.305610 4.887250 5.811401 3.623016 4.373363 6.306823 5.468534 4.870774 6.825439 7.916237 7.208017 9.144235 7.922084 8.539906 6.612592 9.422759 10.007710 9.008862 10.458176 3.205799 3.706395 2.014706 1.084868 0.000000 4.837584 4.996949 4.526294 4.043204 4.592752 5.855371 4.029863 5.491848 5.248831 6.414151 5.694850 4.491687 5.327196 6.548038 3.669988 4.942917 2.859310 2.762881 4.887914 4.267833 3.900995 6.268884 7.134583 6.907533 8.395493 6.971408 8.203825 6.552221 8.872259 9.141168 8.826487 9.910671 2.616659 2.622831 2.073458 1.087507 1.786995 0.000000 5.171283 5.637111 4.869497 4.049525 5.053988 6.016611 4.530847 5.646834 4.617464 6.056518 5.107261 3.428554 4.683192 5.602712 5.390599 6.631074 4.550434 4.395549 6.525400 6.040137 5.186137 7.039839 7.933610 7.722517 9.265367 7.707613 9.085601 7.316647 9.782067 10.013829 9.716755 10.853554 2.641391 2.683442 2.072035 1.088677 1.788423 1.778650 0.000000 0.1977317 0.1186472 0.0834204 26 -2870.00738177 0.7888 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 2.20D-13 1.00D-09 XBig12= 2.98D-01 1.20D-01. AX will form 64 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.20D-13 1.00D-09 XBig12= 5.87D-02 3.89D-02. 114 vectors produced by pass 2 Test12= 2.20D-13 1.00D-09 XBig12= 6.49D-03 2.76D-02. 114 vectors produced by pass 3 Test12= 2.20D-13 1.00D-09 XBig12= 2.01D-04 4.65D-03. 114 vectors produced by pass 4 Test12= 2.20D-13 1.00D-09 XBig12= 4.92D-06 5.40D-04. 114 vectors produced by pass 5 Test12= 2.20D-13 1.00D-09 XBig12= 1.03D-07 8.49D-05. 114 vectors produced by pass 6 Test12= 2.20D-13 1.00D-09 XBig12= 1.53D-09 4.68D-06. 106 vectors produced by pass 7 Test12= 2.20D-13 1.00D-09 XBig12= 1.63D-11 5.45D-07. 54 vectors produced by pass 8 Test12= 2.20D-13 1.00D-09 XBig12= 1.91D-13 4.20D-08. 17 vectors produced by pass 9 Test12= 2.20D-13 1.00D-09 XBig12= 6.55D-15 3.98D-09. 16 vectors produced by pass 10 Test12= 2.20D-13 1.00D-09 XBig12= 8.89D-15 6.19D-09. 12 vectors produced by pass 11 Test12= 2.20D-13 1.00D-09 XBig12= 4.66D-15 3.80D-09. 10 vectors produced by pass 12 Test12= 2.20D-13 1.00D-09 XBig12= 5.57D-15 4.65D-09. 10 vectors produced by pass 13 Test12= 2.20D-13 1.00D-09 XBig12= 5.37D-15 2.98D-09. 9 vectors produced by pass 14 Test12= 2.20D-13 1.00D-09 XBig12= 5.10D-15 3.82D-09. 9 vectors produced by pass 15 Test12= 2.20D-13 1.00D-09 XBig12= 5.81D-15 5.15D-09. 9 vectors produced by pass 16 Test12= 2.20D-13 1.00D-09 XBig12= 4.63D-15 3.73D-09. 9 vectors produced by pass 17 Test12= 2.20D-13 1.00D-09 XBig12= 4.78D-15 3.94D-09. 9 vectors produced by pass 18 Test12= 2.20D-13 1.00D-09 XBig12= 1.03D-14 6.53D-09. 9 vectors produced by pass 19 Test12= 2.20D-13 1.00D-09 XBig12= 9.78D-15 5.93D-09. 9 vectors produced by pass 20 Test12= 2.20D-13 1.00D-09 XBig12= 5.12D-15 3.46D-09. 9 vectors produced by pass 21 Test12= 2.20D-13 1.00D-09 XBig12= 1.06D-14 6.72D-09. 9 vectors produced by pass 22 Test12= 2.20D-13 1.00D-09 XBig12= 7.36D-15 5.59D-09. 9 vectors produced by pass 23 Test12= 2.20D-13 1.00D-09 XBig12= 7.28D-15 5.60D-09. 9 vectors produced by pass 24 Test12= 2.20D-13 1.00D-09 XBig12= 4.48D-15 4.36D-09. 9 vectors produced by pass 25 Test12= 2.20D-13 1.00D-09 XBig12= 4.53D-15 3.45D-09. 9 vectors produced by pass 26 Test12= 2.20D-13 1.00D-09 XBig12= 8.76D-15 6.98D-09. 9 vectors produced by pass 27 Test12= 2.20D-13 1.00D-09 XBig12= 1.74D-14 8.94D-09. 9 vectors produced by pass 28 Test12= 2.20D-13 1.00D-09 XBig12= 7.95D-15 4.92D-09. 9 vectors produced by pass 29 Test12= 2.20D-13 1.00D-09 XBig12= 9.36D-15 5.84D-09. 9 vectors produced by pass 30 Test12= 2.20D-13 1.00D-09 XBig12= 6.68D-15 5.07D-09. 9 vectors produced by pass 31 Test12= 2.20D-13 1.00D-09 XBig12= 9.13D-15 7.17D-09. 9 vectors produced by pass 32 Test12= 2.20D-13 1.00D-09 XBig12= 3.02D-15 3.07D-09. 9 vectors produced by pass 33 Test12= 2.20D-13 1.00D-09 XBig12= 3.68D-15 3.82D-09. 9 vectors produced by pass 34 Test12= 2.20D-13 1.00D-09 XBig12= 8.10D-15 5.77D-09. 9 vectors produced by pass 35 Test12= 2.20D-13 1.00D-09 XBig12= 3.13D-15 2.91D-09. 9 vectors produced by pass 36 Test12= 2.20D-13 1.00D-09 XBig12= 2.67D-15 3.16D-09. 9 vectors produced by pass 37 Test12= 2.20D-13 1.00D-09 XBig12= 5.76D-15 5.10D-09. 9 vectors produced by pass 38 Test12= 2.20D-13 1.00D-09 XBig12= 5.29D-15 4.08D-09. 9 vectors produced by pass 39 Test12= 2.20D-13 1.00D-09 XBig12= 4.66D-15 4.98D-09. 9 vectors produced by pass 40 Test12= 2.20D-13 1.00D-09 XBig12= 4.81D-15 3.49D-09. 9 vectors produced by pass 41 Test12= 2.20D-13 1.00D-09 XBig12= 9.01D-15 4.73D-09. 9 vectors produced by pass 42 Test12= 2.20D-13 1.00D-09 XBig12= 5.67D-15 3.97D-09. 9 vectors produced by pass 43 Test12= 2.20D-13 1.00D-09 XBig12= 7.56D-15 4.25D-09. 8 vectors produced by pass 44 Test12= 2.20D-13 1.00D-09 XBig12= 5.32D-15 4.06D-09. 8 vectors produced by pass 45 Test12= 2.20D-13 1.00D-09 XBig12= 5.53D-15 3.53D-09. 5 vectors produced by pass 46 Test12= 2.20D-13 1.00D-09 XBig12= 2.52D-15 2.85D-09. 5 vectors produced by pass 47 Test12= 2.20D-13 1.00D-09 XBig12= 4.45D-15 2.85D-09. 5 vectors produced by pass 48 Test12= 2.20D-13 1.00D-09 XBig12= 5.47D-15 3.82D-09. 5 vectors produced by pass 49 Test12= 2.20D-13 1.00D-09 XBig12= 4.96D-15 3.35D-09. 5 vectors produced by pass 50 Test12= 2.20D-13 1.00D-09 XBig12= 5.41D-15 3.70D-09. 5 vectors produced by pass 51 Test12= 2.20D-13 1.00D-09 XBig12= 3.13D-15 2.93D-09. 5 vectors produced by pass 52 Test12= 2.20D-13 1.00D-09 XBig12= 3.55D-15 2.58D-09. 5 vectors produced by pass 53 Test12= 2.20D-13 1.00D-09 XBig12= 5.42D-15 3.69D-09. 5 vectors produced by pass 54 Test12= 2.20D-13 1.00D-09 XBig12= 2.17D-15 2.00D-09. 5 vectors produced by pass 55 Test12= 2.20D-13 1.00D-09 XBig12= 2.42D-15 2.35D-09. 5 vectors produced by pass 56 Test12= 2.20D-13 1.00D-09 XBig12= 4.70D-15 3.77D-09. 5 vectors produced by pass 57 Test12= 2.20D-13 1.00D-09 XBig12= 3.69D-15 2.58D-09. 5 vectors produced by pass 58 Test12= 2.20D-13 1.00D-09 XBig12= 2.93D-15 2.46D-09. 5 vectors produced by pass 59 Test12= 2.20D-13 1.00D-09 XBig12= 4.70D-15 2.66D-09. 5 vectors produced by pass 60 Test12= 2.20D-13 1.00D-09 XBig12= 4.17D-15 3.34D-09. 5 vectors produced by pass 61 Test12= 2.20D-13 1.00D-09 XBig12= 5.00D-15 4.14D-09. 5 vectors produced by pass 62 Test12= 2.20D-13 1.00D-09 XBig12= 2.31D-15 2.41D-09. 5 vectors produced by pass 63 Test12= 2.20D-13 1.00D-09 XBig12= 4.75D-15 3.48D-09. 5 vectors produced by pass 64 Test12= 2.20D-13 1.00D-09 XBig12= 3.16D-15 2.77D-09. 5 vectors produced by pass 65 Test12= 2.20D-13 1.00D-09 XBig12= 4.76D-15 3.31D-09. 5 vectors produced by pass 66 Test12= 2.20D-13 1.00D-09 XBig12= 2.99D-15 2.27D-09. 5 vectors produced by pass 67 Test12= 2.20D-13 1.00D-09 XBig12= 3.09D-15 2.33D-09. 5 vectors produced by pass 68 Test12= 2.20D-13 1.00D-09 XBig12= 6.64D-15 2.80D-09. 5 vectors produced by pass 69 Test12= 2.20D-13 1.00D-09 XBig12= 4.42D-15 2.59D-09. 5 vectors produced by pass 70 Test12= 2.20D-13 1.00D-09 XBig12= 4.65D-15 3.29D-09. 5 vectors produced by pass 71 Test12= 2.20D-13 1.00D-09 XBig12= 3.46D-15 2.59D-09. 5 vectors produced by pass 72 Test12= 2.20D-13 1.00D-09 XBig12= 3.95D-15 3.49D-09. 5 vectors produced by pass 73 Test12= 2.20D-13 1.00D-09 XBig12= 4.28D-15 3.50D-09. 5 vectors produced by pass 74 Test12= 2.20D-13 1.00D-09 XBig12= 4.03D-15 3.07D-09. 5 vectors produced by pass 75 Test12= 2.20D-13 1.00D-09 XBig12= 3.47D-15 2.93D-09. 5 vectors produced by pass 76 Test12= 2.20D-13 1.00D-09 XBig12= 2.93D-15 2.17D-09. 5 vectors produced by pass 77 Test12= 2.20D-13 1.00D-09 XBig12= 2.94D-15 2.10D-09. 5 vectors produced by pass 78 Test12= 2.20D-13 1.00D-09 XBig12= 3.80D-15 3.22D-09. 5 vectors produced by pass 79 Test12= 2.20D-13 1.00D-09 XBig12= 5.37D-15 4.26D-09. 5 vectors produced by pass 80 Test12= 2.20D-13 1.00D-09 XBig12= 2.86D-15 2.12D-09. 5 vectors produced by pass 81 Test12= 2.20D-13 1.00D-09 XBig12= 2.97D-15 2.29D-09. 5 vectors produced by pass 82 Test12= 2.20D-13 1.00D-09 XBig12= 5.64D-15 2.68D-09. 5 vectors produced by pass 83 Test12= 2.20D-13 1.00D-09 XBig12= 3.85D-15 2.59D-09. 5 vectors produced by pass 84 Test12= 2.20D-13 1.00D-09 XBig12= 2.36D-15 2.50D-09. 5 vectors produced by pass 85 Test12= 2.20D-13 1.00D-09 XBig12= 3.01D-15 2.33D-09. 5 vectors produced by pass 86 Test12= 2.20D-13 1.00D-09 XBig12= 1.88D-15 1.54D-09. 5 vectors produced by pass 87 Test12= 2.20D-13 1.00D-09 XBig12= 3.06D-15 2.02D-09. 5 vectors produced by pass 88 Test12= 2.20D-13 1.00D-09 XBig12= 2.72D-15 2.97D-09. 5 vectors produced by pass 89 Test12= 2.20D-13 1.00D-09 XBig12= 3.91D-15 2.82D-09. 4 vectors produced by pass 90 Test12= 2.20D-13 1.00D-09 XBig12= 1.59D-15 1.36D-09. 4 vectors produced by pass 91 Test12= 2.20D-13 1.00D-09 XBig12= 1.79D-15 1.60D-09. 4 vectors produced by pass 92 Test12= 2.20D-13 1.00D-09 XBig12= 3.60D-15 2.49D-09. 4 vectors produced by pass 93 Test12= 2.20D-13 1.00D-09 XBig12= 1.70D-15 1.53D-09. 4 vectors produced by pass 94 Test12= 2.20D-13 1.00D-09 XBig12= 2.03D-15 1.51D-09. 4 vectors produced by pass 95 Test12= 2.20D-13 1.00D-09 XBig12= 4.26D-15 2.45D-09. 4 vectors produced by pass 96 Test12= 2.20D-13 1.00D-09 XBig12= 3.56D-15 2.11D-09. 4 vectors produced by pass 97 Test12= 2.20D-13 1.00D-09 XBig12= 4.13D-15 2.06D-09. 4 vectors produced by pass 98 Test12= 2.20D-13 1.00D-09 XBig12= 1.85D-15 1.73D-09. 4 vectors produced by pass 99 Test12= 2.20D-13 1.00D-09 XBig12= 2.59D-15 1.70D-09. 4 vectors produced by pass100 Test12= 2.20D-13 1.00D-09 XBig12= 2.76D-15 1.76D-09. 4 vectors produced by pass101 Test12= 2.20D-13 1.00D-09 XBig12= 3.89D-15 1.74D-09. 4 vectors produced by pass102 Test12= 2.20D-13 1.00D-09 XBig12= 3.32D-15 2.11D-09. 4 vectors produced by pass103 Test12= 2.20D-13 1.00D-09 XBig12= 3.18D-15 1.72D-09. 4 vectors produced by pass104 Test12= 2.20D-13 1.00D-09 XBig12= 2.43D-15 1.58D-09. 3 vectors produced by pass105 Test12= 2.20D-13 1.00D-09 XBig12= 2.33D-15 1.55D-09. 3 vectors produced by pass106 Test12= 2.20D-13 1.00D-09 XBig12= 2.00D-15 2.44D-09. 3 vectors produced by pass107 Test12= 2.20D-13 1.00D-09 XBig12= 2.06D-15 1.62D-09. 3 vectors produced by pass108 Test12= 2.20D-13 1.00D-09 XBig12= 3.05D-15 2.16D-09. 3 vectors produced by pass109 Test12= 2.20D-13 1.00D-09 XBig12= 2.39D-15 2.12D-09. 3 vectors produced by pass110 Test12= 2.20D-13 1.00D-09 XBig12= 2.76D-15 2.05D-09. 3 vectors produced by pass111 Test12= 2.20D-13 1.00D-09 XBig12= 2.55D-15 2.64D-09. 3 vectors produced by pass112 Test12= 2.20D-13 1.00D-09 XBig12= 2.16D-15 2.20D-09. 3 vectors produced by pass113 Test12= 2.20D-13 1.00D-09 XBig12= 2.58D-15 2.36D-09. 3 vectors produced by pass114 Test12= 2.20D-13 1.00D-09 XBig12= 1.97D-15 2.30D-09. 3 vectors produced by pass115 Test12= 2.20D-13 1.00D-09 XBig12= 1.75D-15 1.48D-09. 3 vectors produced by pass116 Test12= 2.20D-13 1.00D-09 XBig12= 2.80D-15 2.00D-09. 3 vectors produced by pass117 Test12= 2.20D-13 1.00D-09 XBig12= 3.04D-15 1.99D-09. 3 vectors produced by pass118 Test12= 2.20D-13 1.00D-09 XBig12= 2.14D-15 1.55D-09. 3 vectors produced by pass119 Test12= 2.20D-13 1.00D-09 XBig12= 3.65D-15 2.20D-09. 3 vectors produced by pass120 Test12= 2.20D-13 1.00D-09 XBig12= 2.93D-15 2.00D-09. 3 vectors produced by pass121 Test12= 2.20D-13 1.00D-09 XBig12= 3.56D-15 2.70D-09. 3 vectors produced by pass122 Test12= 2.20D-13 1.00D-09 XBig12= 1.50D-15 1.26D-09. 3 vectors produced by pass123 Test12= 2.20D-13 1.00D-09 XBig12= 1.86D-15 1.79D-09. 3 vectors produced by pass124 Test12= 2.20D-13 1.00D-09 XBig12= 4.28D-15 2.54D-09. 3 vectors produced by pass125 Test12= 2.20D-13 1.00D-09 XBig12= 2.36D-15 1.55D-09. 3 vectors produced by pass126 Test12= 2.20D-13 1.00D-09 XBig12= 1.72D-15 1.64D-09. 3 vectors produced by pass127 Test12= 2.20D-13 1.00D-09 XBig12= 2.00D-15 2.13D-09. 3 vectors produced by pass128 Test12= 2.20D-13 1.00D-09 XBig12= 1.43D-15 1.27D-09. 3 vectors produced by pass129 Test12= 2.20D-13 1.00D-09 XBig12= 2.34D-15 1.51D-09. 3 vectors produced by pass130 Test12= 2.20D-13 1.00D-09 XBig12= 2.55D-15 2.06D-09. 3 vectors produced by pass131 Test12= 2.20D-13 1.00D-09 XBig12= 2.88D-15 2.64D-09. 3 vectors produced by pass132 Test12= 2.20D-13 1.00D-09 XBig12= 3.41D-15 1.99D-09. 2 vectors produced by pass133 Test12= 2.20D-13 1.00D-09 XBig12= 2.14D-15 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1678 with 120 vectors. 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-0.0845 0.9298 0.3583 -0.0682 0.0309 0.0374 -9.157 4.144 5.013 -3.268 1.479 1.789 -3.055 1.382 1.672 27 C 13 0.0885 0.9614 -0.2605 0.9951 -0.0736 0.0665 -0.0448 0.2651 0.9632 -0.0057 -0.0016 0.0073 -3.052 -0.853 3.904 -1.089 -0.304 1.393 -1.018 -0.284 1.302 28 H 1 -0.0096 -0.0699 0.9975 -0.0818 0.9943 0.0689 0.9966 0.0809 0.0153 -0.0776 -0.0701 0.1477 -10.408 -9.408 19.816 -3.714 -3.357 7.071 -3.472 -3.138 6.61 29 C 13 0.9077 0.2259 0.3537 -0.4103 0.3004 0.8611 -0.0883 0.9267 -0.3654 -0.0024 -0.0017 0.0041 -1.285 -0.916 2.201 -0.459 -0.327 0.786 -0.429 -0.306 0.734 30 H 1 0.9087 0.2797 -0.31 0.4052 -0.4119 0.8162 -0.1006 0.8672 0.4876 -0.0024 -0.0017 0.0041 -1.281 -0.918 2.199 -0.457 -0.327 0.785 -0.427 -0.306 0.733 31 H 1 -0.0092 -0.0686 0.9976 0.9964 0.0834 0.0149 -0.0843 0.9941 0.0676 -0.0106 2.0E-4 0.0104 -5.64 0.084 5.555 -2.012 0.03 1.982 -1.881 0.028 1.853 32 H 1 -7.0E-4 -0.0542 0.9985 0.9747 -0.2232 -0.0114 0.2235 0.9733 0.053 -0.0026 -0.0012 0.0038 -0.346 -0.165 0.512 -0.124 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AuxInfo=1/0/N:36,29,25,27,23,24,1,3,22,2,33,4,10,11,12,13,14,34,35,9;21,16,17,18,19,20,15/E:(3,4)(5,6)(7,8)(13,14,15,16,17);(2,3,4,5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,18.1;/rA:39nCC3CCHHHHSFFFFFSFFFFFClC3C3C3C3HC3HC3HHHC3O1OCHHH/rB:s1;s2;s1s3;s1;s1;s3;s3;s4;s9;s9;s9;s9;s9;;s15;s15;s15;s15;s15;s15;s2;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s4;s33;s33;s35;s36;s36;s36;/rC:.6497,.5151,-.9787;.2181,-.5147,.0425;.6271,.3709,1.1988;.7983,1.5279,.1819;-.0559,.8152,-1.7485;1.5933,.2352,-1.4429;-.0902,.5488,1.9937;1.5671,.0357,1.633;2.4306,2.4216,.2652;3.2142,1.0285,.167;2.4813,2.5721,-1.3164;1.7684,3.8632,.3744;2.456,2.3287,1.8555;3.8419,3.1284,.3324;-4.2537,.2265,.2498;-4.5265,-1.1159,1.0764;-3.9775,1.0128,1.6238;-4.0167,1.5831,-.5659;-4.565,-.5438,-1.1148;-5.7728,.5898,.3745;-2.0507,-.2919,.0861;.3419,-1.9445,-.0524;.4085,-2.5683,-1.3039;.3833,-2.7318,1.1045;.5242,-3.9414,-1.393;.364,-1.9677,-2.2032;.4993,-4.1044,1.0097;.3184,-2.2583,2.0755;.57,-4.712,-.2379;.5773,-4.4162,-2.3631;.5327,-4.7061,1.9076;.6595,-5.7876,-.3099;-.3417,2.5517,.1697;-.8024,3.0007,-.8387;-.739,2.853,1.396;-1.7935,3.815,1.486;-2.0106,3.9128,2.5444;-2.6688,3.4628,.9452;-1.465,4.7661,1.0705; Gaussian 16 GINC-EXP-7-16 KEVINKWY Title Card Required ES64L-G16RevC.01 UwB97XD def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465.6942319999997 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Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 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 1 2 2 2 3 3 3 4 4 9 9 9 9 9 15 15 15 15 15 15 22 22 23 23 24 24 25 25 27 27 29 33 33 35 36 36 36 2 4 5 6 3 21 22 4 7 8 9 33 10 11 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 1.5131 1.5475 1.0865 1.0882 1.5127 2.2802 1.4383 1.5498 1.0854 1.0883 1.8628 1.5323 1.6014 1.5896 1.5901 1.5932 1.5798 1.5999 1.6069 1.6006 1.5977 1.5668 2.2691 1.3999 1.4 1.3808 1.0823 1.3807 1.0823 1.3893 1.0814 1.3895 1.0814 1.0817 1.1962 1.3238 1.4303 1.0849 1.0875 1.0887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 4 4 5 1 1 1 3 3 21 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 16 16 16 16 17 17 17 18 18 18 19 19 2 2 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 4 4 34 33 35 35 35 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 35 36 36 36 36 36 36 4 5 6 5 6 6 3 21 22 21 22 22 4 7 8 7 8 8 3 9 33 9 33 33 10 11 12 13 11 13 14 12 14 13 14 14 17 19 20 21 18 20 21 19 20 21 20 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 38 39 38 39 39 88.0901 118.7465 111.1067 114.3971 113.889 109.3816 92.3102 103.3095 127.4073 101.3729 127.5255 100.6058 88.0185 118.492 110.9919 115.5404 113.3437 109.2122 89.5908 115.5761 111.0906 115.1929 114.9499 109.3713 90.4968 91.6547 94.1953 91.755 90.3281 90.1517 87.4005 89.7578 88.3648 89.4848 87.9073 88.2465 89.8928 90.2013 89.3183 90.638 89.7491 89.153 90.377 90.1235 89.2883 90.7526 89.4753 90.9947 120.4006 120.4672 119.1288 120.3119 119.5763 120.1112 120.3171 119.5766 120.1055 120.0474 119.9056 120.0469 120.0446 119.9159 120.0394 120.1481 119.9281 119.9238 122.9597 111.5921 125.4466 115.6355 105.6354 110.1346 109.9468 110.6916 110.7348 109.6359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 4 10 11 16 17 20 2 4 10 11 16 17 20 2 9 9 9 15 15 15 21 9 9 9 15 15 15 21 14 12 13 18 19 21 15 14 12 13 18 19 21 15 10 4 4 17 16 16 34 10 4 4 17 16 16 34 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.8973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.6922 183.4097 179.6418 180.0941 179.9563 173.3813 180.0058 179.779 180.5096 181.3883 178.6271 180.4699 184.9616 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 21 21 21 22 22 22 1 1 1 1 3 3 3 3 22 22 22 22 1 1 3 3 21 21 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 33 33 33 33 1 1 3 3 9 9 2 2 24 24 2 2 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 4 34 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 35 35 35 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 33 33 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 35 35 36 36 36 3 21 22 3 21 22 3 21 22 3 9 33 3 9 33 3 9 33 4 7 8 4 7 8 4 7 8 16 17 18 19 16 17 18 19 16 17 18 19 23 24 23 24 23 24 1 9 33 1 9 33 1 9 33 10 11 12 13 10 11 12 13 10 11 12 13 34 35 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 36 37 38 39 -10.7888 91.471 -153.7566 -127.731 -25.4712 89.3012 104.1379 -153.6023 -38.8299 10.5192 128.4563 -106.1839 131.4005 -110.6625 14.6974 -101.7708 16.1662 141.5261 10.7728 128.942 -103.5195 -93.2984 24.8708 152.4093 153.6722 -88.1586 39.3799 168.1647 -102.101 -12.2634 77.7293 -97.842 -8.1078 81.7298 171.7226 34.2617 123.996 -146.1664 -56.1737 -24.9797 155.6984 -155.623 25.0551 91.0 -88.3219 -10.5224 -128.7999 102.6543 -131.3519 110.3706 -18.1751 101.5313 -16.7463 -145.292 -50.6374 39.7052 129.5836 -140.8044 51.8598 142.2024 -127.9192 -38.3072 -176.8759 -86.5333 3.3452 92.9571 -37.7007 141.869 -137.5462 42.0236 91.0602 -89.37 -179.8511 -0.1321 -0.5202 179.1988 179.8611 0.1846 0.5307 -179.1459 0.2533 -179.8644 -179.4642 0.4181 -0.2741 179.8709 179.4007 -0.4542 0.0101 179.9218 -179.872 0.0396 0.0003 -179.9113 179.8551 -0.0566 179.3523 -1.0908 178.1067 58.5418 -62.3764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.04538 0.00133 0.00320 0.00420 0.00511 0.00534 0.01058 0.01254 0.01391 0.01492 0.01735 0.01784 0.02105 0.02294 0.02378 0.02528 0.02704 0.02805 0.02865 0.02895 0.03189 0.03471 0.03773 0.03984 0.04126 0.04345 0.04646 0.04800 0.04949 0.05103 0.05382 0.06176 0.06701 0.07390 0.07762 0.08359 0.08457 0.10004 0.10021 0.10463 0.10764 0.11094 0.11556 0.11569 0.11765 0.11933 0.11976 0.12434 0.12716 0.13019 0.13230 0.15393 0.15675 0.15782 0.16710 0.18020 0.18360 0.18989 0.19099 0.19169 0.19602 0.19689 0.19955 0.20050 0.21009 0.21385 0.21826 0.22017 0.22824 0.23035 0.23406 0.23721 0.24712 0.25184 0.25597 0.25705 0.26258 0.26836 0.28121 0.30164 0.31738 0.32045 0.32766 0.33375 0.34572 0.34743 0.34809 0.35175 0.35278 0.35434 0.35547 0.36173 0.36321 0.36424 0.36454 0.36523 0.36647 0.37696 0.37900 0.38664 0.39296 0.41877 0.42036 0.42550 0.42737 0.44559 0.46845 0.47473 0.49740 0.52365 0.91980 R6 R23 R19 R20 D25 1 0.68451 -0.67946 -0.06688 -0.06425 0.06407 R18 D3 R21 R7 D42 Angle between quadratic step and forces= 69.41 degrees. 1 2 0.00007134 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.85941 2.92435 2.05323 2.05642 2.85867 4.30886 2.71804 2.92877 2.05113 2.05661 3.52014 2.89566 3.02618 3.00382 3.00494 3.01080 2.98547 3.02335 3.03663 3.02477 3.01917 2.96090 4.28796 2.64548 2.64561 2.60938 2.04526 2.60908 2.04530 2.62545 2.04361 2.62573 2.04363 2.04403 2.26040 2.50163 2.70284 2.05010 2.05509 2.05730 1.53746 2.07252 1.93918 1.99661 1.98774 1.90907 1.61112 1.80309 2.22368 1.76929 2.22574 1.75590 1.53621 2.06808 1.93717 2.01656 1.97822 1.90611 1.56365 2.01718 1.93890 2.01049 2.00625 1.90889 1.57947 1.59968 1.64402 1.60143 1.57652 1.57344 1.52543 1.56657 1.54226 1.56180 1.53427 1.54019 1.56892 1.57431 1.55890 1.58193 1.56642 1.55601 1.57738 1.57295 1.55837 1.58393 1.56164 1.58816 2.10139 2.10255 2.07919 2.09984 2.08700 2.09634 2.09993 2.08701 2.09624 2.09522 2.09275 2.09521 2.09517 2.09293 2.09508 2.09698 2.09314 2.09306 2.14605 1.94765 2.18946 2.01822 1.84369 1.92221 1.91893 1.93193 1.93269 1.91351 3.10489 3.22349 3.20110 3.13534 3.14323 3.14083 3.02608 3.14169 3.13773 3.15049 3.16582 3.11763 3.14979 3.22819 -0.18830 1.59647 -2.68356 -2.22933 -0.44456 1.55860 1.81755 -2.68087 -0.67771 0.18360 2.24198 -1.85326 2.29337 -1.93142 0.25652 -1.77624 0.28215 2.47010 0.18802 2.25046 -1.80676 -1.62836 0.43408 2.66004 2.68208 -1.53866 0.68731 2.93503 -1.78200 -0.21404 1.35663 -1.70767 -0.14151 1.42645 2.99712 0.59798 2.16414 -2.55108 -0.98042 -0.43598 2.71745 -2.71613 0.43729 1.58825 -1.54151 -0.18365 -2.24798 1.79166 -2.29252 1.92633 -0.31722 1.77205 -0.29228 -2.53582 -0.88379 0.69299 2.26166 -2.45750 0.90512 2.48190 -2.23261 -0.66859 -3.08707 -1.51029 0.05838 1.62241 -0.65800 2.47608 -2.40063 0.73345 1.58930 -1.55980 -3.13899 -0.00231 -0.00908 3.12761 3.13917 0.00322 0.00926 -3.12669 0.00442 -3.13923 -3.13224 0.00730 -0.00478 3.13934 3.13113 -0.00793 0.00018 3.14023 -3.13936 0.00069 0.00000 -3.14005 3.13906 -0.00099 3.13029 -0.01904 3.10855 1.02175 -1.08867 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00000 -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 -0.00001 -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 0.00007 0.00006 0.00005 0.00006 0.00005 2.85941 2.92435 2.05323 2.05642 2.85867 4.30888 2.71804 2.92877 2.05113 2.05661 3.52014 2.89567 3.02618 3.00381 3.00494 3.01080 2.98547 3.02335 3.03663 3.02477 3.01916 2.96090 4.28796 2.64548 2.64562 2.60937 2.04526 2.60908 2.04530 2.62546 2.04361 2.62573 2.04363 2.04403 2.26041 2.50162 2.70284 2.05010 2.05509 2.05730 1.53746 2.07252 1.93917 1.99661 1.98774 1.90907 1.61112 1.80309 2.22368 1.76928 2.22574 1.75590 1.53621 2.06808 1.93717 2.01657 1.97822 1.90611 1.56365 2.01719 1.93889 2.01050 2.00625 1.90889 1.57947 1.59968 1.64402 1.60143 1.57652 1.57344 1.52543 1.56657 1.54226 1.56180 1.53427 1.54019 1.56892 1.57431 1.55890 1.58193 1.56641 1.55601 1.57738 1.57295 1.55837 1.58394 1.56164 1.58816 2.10139 2.10255 2.07919 2.09984 2.08700 2.09634 2.09993 2.08701 2.09624 2.09522 2.09275 2.09521 2.09517 2.09293 2.09508 2.09698 2.09314 2.09306 2.14605 1.94765 2.18946 2.01822 1.84368 1.92222 1.91893 1.93193 1.93269 1.91351 3.10489 3.22349 3.20110 3.13534 3.14324 3.14082 3.02609 3.14169 3.13773 3.15049 3.16583 3.11763 3.14979 3.22820 -0.18832 1.59644 -2.68359 -2.22935 -0.44459 1.55857 1.81752 -2.68090 -0.67774 0.18361 2.24201 -1.85323 2.29339 -1.93140 0.25655 -1.77621 0.28218 2.47013 0.18804 2.25049 -1.80673 -1.62834 0.43410 2.66007 2.68211 -1.53863 0.68734 2.93508 -1.78195 -0.21399 1.35668 -1.70762 -0.14146 1.42650 2.99717 0.59803 2.16419 -2.55104 -0.98037 -0.43597 2.71746 -2.71613 0.43729 1.58826 -1.54150 -0.18367 -2.24801 1.79162 -2.29255 1.92630 -0.31725 1.77203 -0.29231 -2.53586 -0.88379 0.69299 2.26166 -2.45750 0.90513 2.48190 -2.23261 -0.66858 -3.08706 -1.51029 0.05839 1.62241 -0.65801 2.47607 -2.40063 0.73344 1.58930 -1.55981 -3.13900 -0.00231 -0.00908 3.12761 3.13917 0.00322 0.00926 -3.12669 0.00442 -3.13922 -3.13224 0.00730 -0.00479 3.13934 3.13113 -0.00793 0.00018 3.14023 -3.13936 0.00069 0.00001 -3.14005 3.13906 -0.00099 3.13036 -0.01898 3.10860 1.02180 -1.08862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000458 0.000071 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.788135e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 3 4 4 9 9 9 9 9 15 15 15 15 15 15 22 22 23 23 24 24 25 25 27 27 29 33 33 35 36 36 36 2 4 5 6 3 21 22 4 7 8 9 33 10 11 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 1.5131 1.5475 1.0865 1.0882 1.5127 2.2802 1.4383 1.5498 1.0854 1.0883 1.8628 1.5323 1.6014 1.5896 1.5901 1.5932 1.5798 1.5999 1.6069 1.6006 1.5977 1.5668 2.2691 1.3999 1.4 1.3808 1.0823 1.3807 1.0823 1.3893 1.0814 1.3895 1.0814 1.0817 1.1962 1.3238 1.4303 1.0849 1.0875 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 4 4 5 1 1 1 3 3 21 2 2 2 4 4 7 1 1 1 3 3 9 4 4 4 4 10 10 10 11 11 12 12 13 16 16 16 16 17 17 17 18 18 18 19 19 2 2 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 4 4 34 33 35 35 35 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 35 36 36 36 36 36 36 4 5 6 5 6 6 3 21 22 21 22 22 4 7 8 7 8 8 3 9 33 9 33 33 10 11 12 13 11 13 14 12 14 13 14 14 17 19 20 21 18 20 21 19 20 21 20 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 38 39 38 39 39 88.0901 118.7465 111.1067 114.3971 113.889 109.3816 92.3102 103.3095 127.4073 101.3729 127.5255 100.6058 88.0185 118.492 110.9919 115.5404 113.3437 109.2122 89.5908 115.5761 111.0906 115.1929 114.9499 109.3713 90.4968 91.6547 94.1953 91.755 90.3281 90.1517 87.4005 89.7578 88.3648 89.4848 87.9073 88.2465 89.8928 90.2013 89.3183 90.638 89.7491 89.153 90.377 90.1235 89.2883 90.7526 89.4753 90.9947 120.4006 120.4672 119.1288 120.3119 119.5763 120.1112 120.3171 119.5766 120.1055 120.0474 119.9056 120.0469 120.0446 119.9159 120.0394 120.1481 119.9281 119.9238 122.9597 111.5921 125.4466 115.6355 105.6354 110.1346 109.9468 110.6916 110.7348 109.6359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 4 10 11 16 17 20 2 4 10 11 16 17 20 9 9 9 15 15 15 21 9 9 9 15 15 15 14 12 13 18 19 21 15 14 12 13 18 19 21 10 4 4 17 16 16 34 10 4 4 17 16 16 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.8973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.6922 183.4097 179.6418 180.0941 179.9563 173.3813 180.0058 179.779 180.5096 181.3883 178.6271 180.4699 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 1 1 1 21 21 21 22 22 22 1 1 1 1 3 3 3 3 22 22 22 22 1 1 3 3 21 21 2 2 2 7 7 7 8 8 8 1 1 1 1 3 3 3 3 33 33 33 33 1 1 3 3 9 9 2 2 24 24 2 2 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 4 34 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 35 35 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 33 33 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 35 35 36 36 3 21 22 3 21 22 3 21 22 3 9 33 3 9 33 3 9 33 4 7 8 4 7 8 4 7 8 16 17 18 19 16 17 18 19 16 17 18 19 23 24 23 24 23 24 1 9 33 1 9 33 1 9 33 10 11 12 13 10 11 12 13 10 11 12 13 34 35 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 36 37 38 -10.7888 91.471 -153.7566 -127.731 -25.4712 89.3012 104.1379 -153.6023 -38.8299 10.5192 128.4563 -106.1839 131.4005 -110.6625 14.6974 -101.7708 16.1662 141.5261 10.7728 128.942 -103.5195 -93.2984 24.8708 152.4093 153.6722 -88.1586 39.3799 168.1647 -102.101 -12.2634 77.7293 -97.842 -8.1078 81.7298 171.7226 34.2617 123.996 -146.1664 -56.1737 -24.9797 155.6984 -155.623 25.0551 91.0 -88.3219 -10.5224 -128.7999 102.6543 -131.3519 110.3706 -18.1751 101.5313 -16.7463 -145.292 -50.6374 39.7052 129.5836 -140.8044 51.8598 142.2024 -127.9192 -38.3072 -176.8759 -86.5333 3.3452 92.9571 -37.7007 141.869 -137.5462 42.0236 91.0602 -89.37 -179.8511 -0.1321 -0.5202 179.1988 179.8611 0.1846 0.5307 -179.1459 0.2533 -179.8644 -179.4642 0.4181 -0.2741 179.8709 179.4007 -0.4542 0.0101 179.9218 -179.872 0.0396 0.0003 -179.9113 179.8551 -0.0566 179.3523 -1.0908 178.1067 58.5418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 39 39 39 1.00e+00 60 F 0.000000 1.513135 0.000000 2.182317 1.512743 0.000000 1.547502 2.127971 1.549841 0.000000 1.086522 2.247549 3.057847 2.228075 0.000000 1.088210 2.158630 2.816030 2.223262 1.774678 0.000000 3.063228 2.243444 1.085410 2.242919 3.751828 3.839561 0.000000 2.809322 2.156933 1.088309 2.218811 3.830971 3.082443 1.771993 0.000000 2.890268 3.683295 2.886132 1.862779 3.580275 2.898126 3.584663 2.882541 0.000000 2.855360 3.372511 2.861884 2.467007 3.795834 2.418376 3.806123 2.418280 1.601388 0.000000 2.774895 4.061643 3.822237 2.483469 3.116203 2.503160 4.654369 3.995997 1.589551 2.262801 0.000000 3.780500 4.656160 3.765477 2.536120 4.138305 4.061497 4.130658 4.034140 1.590146 3.188853 2.243628 0.000000 3.818975 4.047227 2.758505 2.488006 4.646470 4.000802 3.109770 2.469265 1.593248 2.261945 3.181359 2.240858 0.000000 4.328807 5.146679 4.323173 3.442047 4.987392 4.071697 4.987627 4.053555 1.579843 2.197921 2.208904 2.200228 2.209140 0.000000 5.063171 4.537574 4.974290 5.217411 4.686348 6.087069 4.525387 5.985897 7.035523 7.511344 7.301706 7.036143 7.212344 8.600404 0.000000 5.803161 4.893067 5.365198 6.011981 5.629928 6.754559 4.826287 6.226401 7.846885 8.083637 8.272617 8.056726 7.824845 9.412684 1.599886 0.000000 5.332060 4.736721 4.668491 5.015246 5.175951 6.406403 3.932257 5.629975 6.700289 7.337792 7.265779 6.534635 6.570794 8.202835 1.606915 2.265433 0.000000 4.804820 4.764973 5.113602 4.873116 4.204361 5.835919 4.799868 6.197467 6.554529 7.289143 6.615537 6.288976 6.950978 8.059355 1.600639 3.200274 2.263116 0.000000 5.322809 4.921183 5.757319 5.893932 4.751873 6.215963 5.556920 6.744492 7.722434 8.039352 7.707077 7.858214 8.146681 9.287365 1.597674 2.264986 3.204358 2.263985 0.000000 6.563853 6.100868 6.456436 6.640516 6.102515 7.595174 5.908839 7.467524 8.406101 9.000089 8.655501 8.221010 8.539926 9.944264 1.566843 2.225978 2.227719 2.225924 2.227490 0.000000 3.012839 2.280150 2.974531 3.382002 2.927638 3.986755 2.861602 3.948221 5.241891 5.428607 5.541539 5.651026 5.505352 6.817796 2.269093 2.790926 2.789076 2.793964 2.797716 3.835904 0.000000 2.646236 1.438327 2.647229 3.510124 3.263597 2.872339 3.254198 2.874566 4.850441 4.139739 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5.468534 4.870774 6.825439 7.916237 7.208017 9.144235 7.922084 8.539906 6.612592 9.422759 10.007710 9.008862 10.458176 3.205799 3.706395 2.014706 1.084868 0.000000 4.837584 4.996949 4.526294 4.043204 4.592752 5.855371 4.029863 5.491848 5.248831 6.414151 5.694850 4.491687 5.327196 6.548038 3.669988 4.942917 2.859310 2.762881 4.887914 4.267833 3.900995 6.268884 7.134583 6.907533 8.395493 6.971408 8.203825 6.552221 8.872259 9.141168 8.826487 9.910671 2.616659 2.622831 2.073458 1.087507 1.786995 0.000000 5.171283 5.637111 4.869497 4.049525 5.053988 6.016611 4.530847 5.646834 4.617464 6.056518 5.107261 3.428554 4.683192 5.602712 5.390599 6.631074 4.550434 4.395549 6.525400 6.040137 5.186137 7.039839 7.933610 7.722517 9.265367 7.707613 9.085601 7.316647 9.782067 10.013829 9.716755 10.853554 2.641391 2.683442 2.072035 1.088677 1.788423 1.778650 0.000000 0.1977317 0.1186472 0.0834204 1 -2870.00738177 0.7888 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.20D-13 1.00D-09 XBig12= 2.69D+02 1.03D+01. AX will form 64 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.20D-13 1.00D-09 XBig12= 3.14D+01 9.72D-01. 117 vectors produced by pass 2 Test12= 2.20D-13 1.00D-09 XBig12= 1.62D+00 2.95D-01. 117 vectors produced by pass 3 Test12= 2.20D-13 1.00D-09 XBig12= 5.88D-02 4.12D-02. 117 vectors produced by pass 4 Test12= 2.20D-13 1.00D-09 XBig12= 1.54D-03 3.94D-03. 117 vectors produced by pass 5 Test12= 2.20D-13 1.00D-09 XBig12= 2.96D-05 6.59D-04. 117 vectors produced by pass 6 Test12= 2.20D-13 1.00D-09 XBig12= 4.35D-07 5.52D-05. 106 vectors produced by pass 7 Test12= 2.20D-13 1.00D-09 XBig12= 5.25D-09 9.99D-06. 53 vectors produced by pass 8 Test12= 2.20D-13 1.00D-09 XBig12= 5.85D-11 4.83D-07. 9 vectors produced by pass 9 Test12= 2.20D-13 1.00D-09 XBig12= 6.27D-13 8.21D-08. 5 vectors produced by pass 10 Test12= 2.20D-13 1.00D-09 XBig12= 1.21D-14 5.99D-09. 3 vectors produced by pass 11 Test12= 2.20D-13 1.00D-09 XBig12= 7.67D-15 5.13D-09. 2 vectors produced by pass 12 Test12= 2.20D-13 1.00D-09 XBig12= 8.51D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1000 with 120 vectors. Isotropic polarizability for W= 0.000000 242.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.647 -43.888 267.692 -9.207 11.088 180.272 265.505 -31.075 263.031 -3.834 1.910 240.425 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 C C C C H H H H S F F F F F S F F F F F Cl C C C C H C H C H H H C O O C H H H 13 13 13 13 1 1 1 1 33 19 19 19 19 19 33 19 19 19 19 19 35 13 13 13 13 1 13 1 13 1 1 1 13 17 17 13 1 1 1 -0.00937 0.04395 -0.01017 0.00165 0.00714 0.00895 0.00659 0.00870 -0.00074 0.00073 0.00021 0.00016 0.00022 -0.00000 1.45568 0.04053 0.03404 0.03327 0.04015 -0.00038 0.43930 -0.01352 0.00843 0.00842 -0.00925 -0.00183 -0.00922 -0.00182 0.00870 0.00088 0.00087 -0.00194 -0.00055 0.00070 0.00161 0.00002 -0.00000 0.00000 0.00000 -10.53529 49.40540 -11.43411 1.84990 31.92729 40.01567 29.47134 38.90020 -0.25475 3.08591 0.87752 0.67146 0.91412 -0.00027 499.98670 170.54088 143.21329 139.97571 168.92054 -1.58417 192.61859 -15.20224 9.48089 9.46963 -10.39704 -8.19052 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