Gaussian 16 GINC-ART GMALLOCI cefaclor opt 6-31G** ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 38 38 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 353.69619999999975 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;7;8;9;3;4;5;6;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3759,-2.8607,.1803;.4211,-1.2636,1.0217;2.311,2.564,-.8543;-2.1507,2.0851,1.5566;5.3604,.5101,.0076;4.3871,.0327,-2.0061;2.2714,.5146,.3114;-.6351,1.4084,-.0623;-4.0767,2.392,-.3999;1.2515,.3141,1.327;.5689,1.5738,.751;1.8682,1.7394,-.0895;3.244,-.3919,.0343;1.954,-2.2411,1.2193;3.1419,-1.6662,.4708;-1.9169,1.683,.4179;-3.0082,1.4114,-.6118;4.3725,.0641,-.7926;-3.5054,-.0155,-.508;-2.8881,-1.0009,-1.2576;-4.5653,-.3008,.3343;-3.3458,-2.315,-1.1619;-5.0228,-1.615,.43;-4.413,-2.6221,-.3182;-.5777,1.0837,-1.017;-4.2207,2.5242,.591;-3.8153,3.2714,-.8223;-4.9305,2.0562,-.8223;1.5252,.3793,2.3801;.1058,2.3235,1.3926;2.2851,-2.1852,2.2563;1.8261,-3.2115,.7396;-2.6484,1.5439,-1.6321;-2.055,-.7462,-1.9127;-5.0321,.4964,.9128;-2.8694,-3.102,-1.7465;-5.8568,-1.855,1.0895;-4.7705,-3.6491,-.2436; g16 Output=mol.log NProcShared=8 Mem=4Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 cefaclor opt 6-31G** 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 16 17 17 19 19 20 20 21 21 22 22 23 23 24 15 10 14 12 16 18 18 10 12 13 11 16 25 17 26 27 28 11 29 12 30 15 18 15 31 32 17 19 33 20 21 22 34 23 35 24 36 24 37 38 1.7418 1.8088 1.8288 1.2087 1.23 1.3473 1.214 1.4532 1.3503 1.3581 1.4623 1.3961 1.01 1.4657 1.01 1.01 1.01 1.5442 1.09 1.5563 1.09 1.3509 1.4715 1.5172 1.09 1.09 1.5248 1.5146 1.09 1.3835 1.3836 1.3948 1.09 1.3948 1.09 1.3947 1.09 1.395 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 10 10 12 11 11 16 17 17 17 26 26 27 2 2 2 7 7 11 8 8 8 10 10 12 3 3 7 7 7 15 2 2 2 15 15 31 1 1 13 4 4 8 9 9 9 16 16 19 5 5 6 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 12 13 13 16 25 25 26 27 28 27 28 28 7 11 29 11 29 29 10 12 30 12 30 30 7 11 11 15 18 18 15 31 32 31 32 32 13 14 14 8 17 17 16 19 33 19 33 33 6 13 13 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 23 38 38 93.6217 97.0692 123.5802 139.3472 122.8471 121.0136 116.1392 109.4713 109.4715 109.4713 109.4711 109.4709 109.4712 108.9398 116.4637 109.3021 86.3881 119.3841 114.9962 118.6289 113.5188 93.1747 85.3658 121.9604 126.8237 134.2077 136.0682 89.5663 120.6364 117.196 122.1329 113.6061 109.2674 109.2673 102.2443 102.2443 120.0001 122.6478 112.1549 125.1727 123.8654 123.1856 112.9424 107.7557 112.4007 107.1363 110.8837 111.9788 106.6796 126.4013 109.3397 124.2591 119.1711 119.174 121.6549 119.1738 120.0142 120.8121 119.1645 120.0215 120.814 120.004 120.0037 119.9923 120.0024 119.9946 120.003 120.0004 119.9889 120.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 14 10 10 10 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 25 25 25 11 11 25 25 26 26 26 27 27 27 28 28 28 2 2 2 7 7 7 29 29 29 8 8 10 10 30 30 7 7 18 18 7 7 15 15 2 2 31 31 32 32 4 4 4 8 8 8 9 9 16 16 33 33 17 17 21 21 17 17 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 37 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 14 14 14 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 11 29 15 31 32 2 11 29 2 11 29 3 11 3 11 15 18 15 18 10 12 30 10 12 30 4 17 4 17 16 19 33 16 19 33 16 19 33 8 12 30 8 12 30 8 12 30 3 7 3 7 3 7 1 14 1 14 5 6 5 6 1 13 1 13 1 13 9 19 33 9 19 33 20 21 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 38 60.8696 156.4025 -71.1842 -46.2857 67.1639 -159.7352 126.9303 10.16 -106.6071 -53.6222 -170.3925 72.8404 174.1205 -10.0603 -5.1729 170.6462 15.4641 -166.635 -165.3776 12.5233 103.9788 -158.1366 -25.3868 -76.0216 21.863 154.6128 0.0041 -179.0847 -179.9955 0.9156 -40.2354 82.2333 -160.8974 79.7647 -157.7666 -40.8973 -160.2352 -37.7665 79.1029 -3.8247 -118.1475 110.6909 105.5573 -8.7654 -139.927 -133.5778 112.0995 -19.0621 65.8271 -109.8531 -174.8993 9.4204 -47.8327 136.4871 -178.4216 3.5243 3.7832 -174.2708 92.159 -87.8596 -89.9739 90.0075 -158.8243 19.4067 83.5733 -98.1957 -41.222 137.009 34.3495 -89.0485 151.9217 -146.5545 90.0475 -28.9823 149.3388 -30.6758 -89.9771 90.0084 32.197 -147.8175 179.9904 -0.0094 0.0053 -179.9944 -179.9836 0.0165 0.0015 -179.9984 -0.0075 179.9924 179.9923 -0.0079 -0.0062 179.994 179.9937 -0.006 0.0028 -179.9973 -179.997 0.0029 0.0041 -179.9958 -179.9962 0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 38 1.00e+00 60 F Berny optimization. local minimum Step number 55 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00183 0.00342 0.00386 0.00508 0.00690 0.00823 0.00881 0.01177 0.01524 0.01645 0.01755 0.01828 0.02148 0.02159 0.02160 0.02163 0.02193 0.02212 0.02271 0.02310 0.02341 0.02507 0.03587 0.04046 0.04416 0.04798 0.05152 0.05335 0.05465 0.05793 0.06084 0.06327 0.06794 0.07128 0.07306 0.07473 0.08518 0.10321 0.11425 0.12292 0.13016 0.15127 0.15650 0.15759 0.15854 0.15959 0.15999 0.16010 0.16013 0.16254 0.17561 0.18587 0.19539 0.20509 0.21498 0.21987 0.22068 0.22691 0.23075 0.23312 0.23637 0.24023 0.24238 0.24835 0.25050 0.25811 0.26078 0.26737 0.27124 0.27531 0.28746 0.29580 0.30795 0.31468 0.32666 0.33996 0.34720 0.34783 0.34803 0.34811 0.34814 0.34814 0.34832 0.34853 0.34880 0.34904 0.35699 0.36290 0.42058 0.42124 0.43502 0.45135 0.45944 0.46017 0.46241 0.46463 0.46525 0.47514 0.48230 0.48688 0.49574 0.50711 0.54633 0.66704 0.91521 0.94904 1.00395 -8.82717429e-13 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.35004 3.46470 3.49210 2.28615 2.32790 2.36739 2.36063 2.76118 2.61261 2.65389 2.71891 2.54564 1.91316 2.86716 1.96584 1.93305 1.93215 2.95335 2.06368 2.94200 2.06035 2.54361 2.94068 2.85132 2.06983 2.06591 2.92655 2.86282 2.06074 2.64580 2.65200 2.63718 2.05211 2.63377 2.05318 2.63751 2.05067 2.64094 2.05060 2.05119 1.63679 1.66950 2.21774 2.33710 2.13618 2.07102 2.07594 1.84612 1.96150 1.95623 1.88898 1.92204 1.88782 1.93450 2.06139 1.91545 1.53448 1.97422 2.01490 2.08696 2.02684 1.88894 1.48402 1.96439 1.99037 2.33142 2.36261 1.58857 2.03803 2.01544 2.22803 2.00080 1.90202 1.82776 1.93799 1.91510 1.87313 2.09341 1.94869 2.24000 2.17965 2.08735 2.01614 1.81865 1.95009 1.87203 1.97837 1.91471 1.92467 2.27504 1.97567 2.03247 2.08735 2.10512 2.09067 2.09492 2.09335 2.09492 2.09362 2.10056 2.08901 2.09551 2.08898 2.09870 2.09619 2.08881 2.09818 2.09545 2.09436 2.09338 0.96005 2.69081 -1.23309 -0.78333 1.40053 -2.88290 1.99859 -0.08502 -2.12477 -0.81957 -2.90318 1.34026 -3.02265 0.08530 -0.24076 2.86720 0.20680 -2.87718 -2.48033 0.71887 2.11084 -2.43338 -0.16905 -1.02110 0.71787 2.98220 -0.00744 -3.13840 3.12447 -0.00649 -0.21545 1.92700 -2.24500 1.84229 -2.29844 -0.18725 -2.31038 -0.16793 1.94326 0.15786 -1.88971 2.40391 2.12296 0.07540 -1.91417 -2.15846 2.07716 0.08759 0.92228 -2.18463 3.02726 -0.07965 -1.29239 1.88388 -3.04223 0.04471 0.03365 3.12060 0.91577 -2.22168 -2.16084 0.98489 -2.81962 0.37291 1.29870 -1.79195 -0.76914 2.42339 0.17286 -1.95097 2.17239 -2.97876 1.18060 -0.97923 1.91467 -1.21666 -2.32001 0.83185 -0.16563 2.98623 -3.13174 0.00987 -0.00033 3.14128 3.12641 -0.01739 -0.00489 3.13449 0.00430 -3.13905 -3.13732 0.00252 0.00616 -3.14097 -3.13324 0.00281 -0.00305 3.14090 3.14031 0.00107 -0.00219 3.13705 -3.13822 0.00102 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 3.35004 3.46470 3.49210 2.28615 2.32790 2.36739 2.36063 2.76118 2.61261 2.65389 2.71891 2.54564 1.91316 2.86716 1.96584 1.93305 1.93215 2.95335 2.06368 2.94200 2.06035 2.54361 2.94068 2.85132 2.06983 2.06591 2.92655 2.86282 2.06074 2.64580 2.65200 2.63718 2.05211 2.63377 2.05318 2.63751 2.05067 2.64094 2.05060 2.05119 1.63679 1.66950 2.21774 2.33710 2.13618 2.07102 2.07594 1.84612 1.96150 1.95623 1.88898 1.92204 1.88782 1.93450 2.06139 1.91545 1.53448 1.97422 2.01490 2.08696 2.02684 1.88894 1.48402 1.96439 1.99037 2.33142 2.36261 1.58857 2.03803 2.01544 2.22803 2.00080 1.90202 1.82776 1.93799 1.91510 1.87313 2.09341 1.94869 2.24000 2.17965 2.08735 2.01614 1.81865 1.95009 1.87203 1.97837 1.91471 1.92467 2.27504 1.97567 2.03247 2.08735 2.10512 2.09067 2.09492 2.09335 2.09492 2.09362 2.10056 2.08901 2.09551 2.08898 2.09870 2.09619 2.08881 2.09818 2.09545 2.09436 2.09338 0.96005 2.69081 -1.23309 -0.78333 1.40053 -2.88290 1.99859 -0.08502 -2.12477 -0.81957 -2.90318 1.34026 -3.02265 0.08530 -0.24076 2.86720 0.20680 -2.87719 -2.48033 0.71887 2.11085 -2.43337 -0.16905 -1.02109 0.71788 2.98220 -0.00744 -3.13840 3.12447 -0.00649 -0.21545 1.92701 -2.24499 1.84230 -2.29843 -0.18724 -2.31037 -0.16792 1.94327 0.15786 -1.88971 2.40391 2.12296 0.07540 -1.91417 -2.15846 2.07716 0.08759 0.92228 -2.18463 3.02726 -0.07965 -1.29239 1.88388 -3.04223 0.04471 0.03365 3.12060 0.91577 -2.22168 -2.16084 0.98489 -2.81962 0.37292 1.29871 -1.79194 -0.76914 2.42339 0.17285 -1.95097 2.17238 -2.97877 1.18059 -0.97924 1.91467 -1.21665 -2.32001 0.83185 -0.16563 2.98623 -3.13174 0.00987 -0.00033 3.14128 3.12641 -0.01739 -0.00489 3.13449 0.00430 -3.13905 -3.13732 0.00252 0.00616 -3.14097 -3.13324 0.00281 -0.00305 3.14090 3.14031 0.00107 -0.00219 3.13705 -3.13822 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000013 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.054020e-12 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 16 17 17 19 19 20 20 21 21 22 22 23 23 24 15 10 14 12 16 18 18 10 12 13 11 16 25 17 26 27 28 11 29 12 30 15 18 15 31 32 17 19 33 20 21 22 34 23 35 24 36 24 37 38 1.7728 1.8334 1.8479 1.2098 1.2319 1.2528 1.2492 1.4612 1.3825 1.4044 1.4388 1.3471 1.0124 1.5172 1.0403 1.0229 1.0225 1.5628 1.0921 1.5568 1.0903 1.346 1.5561 1.5089 1.0953 1.0932 1.5487 1.5149 1.0905 1.4001 1.4034 1.3955 1.0859 1.3937 1.0865 1.3957 1.0852 1.3975 1.0851 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 11 11 16 17 17 17 26 26 27 2 2 2 7 7 11 8 8 8 10 10 12 3 3 7 7 7 15 2 2 2 15 15 31 1 1 13 4 4 8 9 9 9 16 16 19 5 5 6 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 12 13 13 16 25 25 26 27 28 27 28 28 7 11 29 11 29 29 10 12 30 12 30 30 7 11 11 15 18 18 15 31 32 31 32 32 13 14 14 8 17 17 16 19 33 19 33 33 6 13 13 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 23 38 38 93.7809 95.6555 127.0672 133.9058 122.394 118.661 118.9427 105.7748 112.3856 112.0839 108.2304 110.125 108.164 110.8388 118.1088 109.7475 87.9193 113.1148 115.4455 119.5742 116.1291 108.2283 85.0283 112.5514 114.0396 133.5807 135.3675 91.0183 116.7703 115.476 127.6568 114.6374 108.9779 104.7232 111.0388 109.7273 107.3226 119.9434 111.6515 128.3425 124.8846 119.5965 115.5161 104.2009 111.7317 107.2594 113.3522 109.7049 110.2755 130.3502 113.1976 116.4517 119.5964 120.6144 119.7866 120.0301 119.94 120.0299 119.9557 120.353 119.6912 120.0636 119.6896 120.2467 120.1027 119.6797 120.2169 120.0602 119.9981 119.9416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 14 10 10 10 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 25 25 25 11 11 25 25 26 26 26 27 27 27 28 28 28 2 2 2 7 7 7 29 29 29 8 8 10 10 30 30 7 7 18 18 7 7 15 15 2 2 31 31 32 32 4 4 4 8 8 8 9 9 16 16 33 33 17 17 21 21 17 17 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 14 14 14 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 11 29 15 31 32 2 11 29 2 11 29 3 11 3 11 15 18 15 18 10 12 30 10 12 30 4 17 4 17 16 19 33 16 19 33 16 19 33 8 12 30 8 12 30 8 12 30 3 7 3 7 3 7 1 14 1 14 5 6 5 6 1 13 1 13 1 13 9 19 33 9 19 33 20 21 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 55.0069 154.1718 -70.6509 -44.8814 80.2447 -165.1778 114.5108 -4.8711 -121.7404 -46.9578 -166.3398 76.791 -173.1854 4.8875 -13.7943 164.2786 11.8487 -164.8505 -142.1125 41.1883 120.9423 -139.4223 -9.686 -58.5045 41.1309 170.8673 -0.426 -179.817 179.0192 -0.3718 -12.3446 110.4089 -128.6288 105.5554 -131.6911 -10.7288 -132.375 -9.6215 111.3408 9.0447 -108.2723 137.7339 121.6369 4.3198 -109.6739 -123.6707 119.0123 5.0185 52.843 -125.17 173.4492 -4.5637 -74.0486 107.9384 -174.3072 2.5619 1.9283 178.7974 52.4699 -127.2932 -123.8072 56.4298 -161.5523 21.3664 74.4103 -102.671 -44.0687 138.85 9.904 -111.7821 124.4686 -170.6705 67.6433 -56.106 109.7023 -69.7092 -132.927 47.6615 -9.4902 171.0983 -179.4354 0.5658 -0.0189 179.9822 179.1301 -0.9964 -0.2804 179.5931 0.2462 -179.8546 -179.755 0.1442 0.3527 -179.9644 -179.5216 0.1613 -0.1747 179.9601 179.9266 0.0615 -0.1256 179.7396 -179.8068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.69619999999975 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1.17787 1.19067 1.20302 1.21443 1.23405 1.25448 1.26408 1.28984 1.30170 1.32519 1.32849 1.35670 1.36396 1.38289 1.38569 1.39751 1.40627 1.41053 1.43054 1.43388 1.46304 1.47049 1.49451 1.51180 1.52060 1.53344 1.55301 1.56536 1.57705 1.58805 1.62747 1.63862 1.65940 1.67736 1.68128 1.70198 1.70485 1.72575 1.73744 1.74708 1.75889 1.76409 1.76831 1.77511 1.79769 1.79794 1.80373 1.81446 1.82530 1.83358 1.84432 1.85536 1.86703 1.87703 1.88399 1.90045 1.90308 1.90859 1.91471 1.92174 1.92711 1.93758 1.95416 1.96007 1.96187 1.96805 1.97034 1.98280 1.99255 1.99609 2.02137 2.02697 2.04314 2.05213 2.05415 2.06932 2.09073 2.09347 2.10222 2.10317 2.12919 2.14538 2.15997 2.16509 2.18694 2.19018 2.20424 2.22096 2.23258 2.23456 2.24522 2.26552 2.27252 2.27980 2.29698 2.30757 2.32124 2.34561 2.35429 2.36424 2.36979 2.38648 2.40223 2.41107 2.41889 2.43236 2.44603 2.45979 2.46628 2.47036 2.48197 2.49281 2.50347 2.50941 2.51812 2.53136 2.55799 2.56959 2.57656 2.58377 2.58659 2.59154 2.59742 2.62132 2.62958 2.64250 2.64921 2.65486 2.66857 2.69155 2.70612 2.71506 2.72582 2.73959 2.75541 2.76119 2.77309 2.78665 2.79496 2.83700 2.85460 2.86087 2.86265 2.90860 2.92624 2.93271 2.93690 2.95332 2.98004 3.01271 3.01549 3.03637 3.04449 3.10138 3.13018 3.14852 3.17743 3.19748 3.23025 3.23883 3.25868 3.28252 3.29624 3.30866 3.33683 3.34322 3.38395 3.42658 3.43259 3.44199 3.49553 3.49718 3.88122 3.89412 3.92874 4.02837 4.06741 4.11747 4.13650 4.14229 4.15699 4.18101 4.20831 4.21897 4.26174 4.30887 4.33181 4.39678 4.40661 4.43155 4.48052 4.49420 4.58641 4.62584 4.66134 4.81996 4.93706 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 Cl S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.054502 0.092544 -0.502043 -0.548052 -0.628666 -0.626110 -0.479978 -0.498092 -0.511747 -0.067157 -0.069744 0.589283 0.284595 -0.365567 -0.166833 0.658084 -0.156515 0.474174 0.093226 -0.114887 -0.116844 -0.095082 -0.093513 -0.085124 0.317004 0.369384 0.384546 0.373785 0.178795 0.187775 0.178440 0.175365 0.208171 0.126006 0.125916 0.121274 0.121936 0.120155 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -42.2088 2.8665 0.4641 42.3086 -199.0479 -134.6446 -143.5193 -44.2335 32.9683 -7.1639 -39.9773 24.4260 15.5513 -44.2335 32.9683 -7.1639 -1133.3188 97.5898 -46.8942 -218.5171 101.4650 4.6384 -100.9478 22.8092 -33.1914 27.2293 -12506.9248 -2573.9391 -872.5884 -612.9583 76.2083 63.7919 98.1763 -304.4119 150.7053 -1843.0564 -1917.5926 -598.0090 -83.3085 -9.1670 88.2451 0 -1903.5740083 8.642E-9 1.714E-6 -29.7221195,18.1601212,11.5619983,-32.8865298,24.5111552,-5.3261758 C01 [X(C15H14Cl1N3O4S1)] -16.606218 1.1277837 0.1825721 0.000001111 0.000001107 -0.000004725 0.000000760 -0.000000547 -0.000002046 -0.000001151 0.000002405 0.000001668 -0.000000652 -0.000001465 0.000003545 -0.000000461 0.000001263 -0.000000313 -0.000000209 0.000003404 -0.000002196 0.000000062 0.000000495 -0.000000240 -0.000000588 0.000000380 0.000001356 -0.000001085 -0.000000600 0.000003762 0.000000259 -0.000000815 -0.000000437 -0.000000330 -0.000000204 0.000001313 -0.000000654 0.000001434 0.000000846 0.000000134 0.000001156 -0.000001662 0.000001175 -0.000000432 -0.000003544 0.000000782 0.000000493 -0.000003028 -0.000000433 -0.000000680 0.000002239 -0.000000735 0.000000188 0.000002381 -0.000000230 0.000002751 -0.000000754 -0.000000227 -0.000000202 0.000000798 -0.000000264 0.000001121 0.000000116 0.000000346 -0.000001640 0.000000316 0.000000216 0.000000718 -0.000001325 0.000000831 -0.000002019 -0.000000981 0.000000765 -0.000000843 -0.000001932 -0.000000505 0.000001187 0.000000676 -0.000000822 -0.000001437 0.000004348 -0.000001483 0.000000141 0.000004746 -0.000000788 -0.000001101 0.000003581 0.000000576 -0.000001941 -0.000000232 -0.000000411 -0.000001000 0.000002268 0.000001507 -0.000001690 -0.000003604 0.000001406 -0.000000030 -0.000004606 -0.000001161 0.000001485 0.000002549 -0.000000721 0.000002243 0.000000468 0.000000408 -0.000002694 0.000000981 0.000000152 0.000001675 -0.000001964 0.000001270 -0.000003241 -0.000001438 0.000001150 -0.000001066 -0.000002930 353.69619999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;7;8;9;3;4;5;6;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7631,-2.685,.7171;.5282,-1.4942,.9146;2.151,2.1378,-1.2142;-2.0625,2.6144,1.0074;5.0581,1.3947,.3967;5.2635,-.166,-1.2398;2.3444,.4875,.4947;-.7514,1.1795,-.1977;-4.1785,2.4529,-.4418;1.1442,.1946,1.2749;.4532,1.399,.5577;1.7716,1.4903,-.2653;3.4694,-.3369,.3305;2.14,-2.3013,1.3216;3.3519,-1.6124,.744;-1.9076,1.8088,.0885;-3.106,1.4503,-.8245;4.736,.3648,-.2396;-3.5855,.0234,-.6535;-3.8254,-.7658,-1.7849;-3.8025,-.509,.6267;-4.2785,-2.0775,-1.6381;-4.261,-1.8176,.7676;-4.498,-2.603,-.3639;-.7291,.5215,-.9669;-3.8458,2.9018,.4357;-4.2997,3.1825,-1.1485;-5.0849,2.0059,-.2866;1.2929,.3115,2.3504;.2873,2.2444,1.226;2.2246,-2.3995,2.4092;2.0575,-3.3103,.909;-2.844,1.6386,-1.8662;-3.6586,-.3562,-2.7767;-3.613,.093,1.5111;-4.4604,-2.685,-2.5187;-4.4278,-2.2246,1.7596;-4.851,-3.6232,-.251; Gaussian 16 GINC-ART GMALLOCI cefaclor opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 353.69619999999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;7;8;9;3;4;5;6;2;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7631,-2.685,.7171;.5282,-1.4942,.9146;2.151,2.1378,-1.2142;-2.0625,2.6144,1.0074;5.0581,1.3947,.3967;5.2635,-.166,-1.2398;2.3444,.4875,.4947;-.7514,1.1795,-.1977;-4.1785,2.4529,-.4418;1.1442,.1946,1.2749;.4532,1.399,.5577;1.7716,1.4903,-.2653;3.4694,-.3369,.3305;2.14,-2.3013,1.3216;3.3519,-1.6124,.744;-1.9076,1.8088,.0885;-3.106,1.4503,-.8245;4.736,.3648,-.2396;-3.5855,.0234,-.6535;-3.8254,-.7658,-1.7849;-3.8025,-.509,.6267;-4.2785,-2.0775,-1.6381;-4.261,-1.8176,.7676;-4.498,-2.603,-.3639;-.7291,.5215,-.9669;-3.8458,2.9018,.4357;-4.2997,3.1825,-1.1485;-5.0849,2.0059,-.2866;1.2929,.3115,2.3504;.2873,2.2444,1.226;2.2246,-2.3995,2.4092;2.0575,-3.3103,.909;-2.844,1.6386,-1.8662;-3.6586,-.3562,-2.7767;-3.613,.093,1.5111;-4.4604,-2.685,-2.5187;-4.4278,-2.2246,1.7596;-4.851,-3.6232,-.251; cefaclor opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 16 17 17 19 19 20 20 21 21 22 22 23 23 24 15 10 14 12 16 18 18 10 12 13 11 16 25 17 26 27 28 11 29 12 30 15 18 15 31 32 17 19 33 20 21 22 34 23 35 24 36 24 37 38 1.7728 1.8334 1.8479 1.2098 1.2319 1.2528 1.2492 1.4612 1.3825 1.4044 1.4388 1.3471 1.0124 1.5172 1.0403 1.0229 1.0225 1.5628 1.0921 1.5568 1.0903 1.346 1.5561 1.5089 1.0953 1.0932 1.5487 1.5149 1.0905 1.4001 1.4034 1.3955 1.0859 1.3937 1.0865 1.3957 1.0852 1.3975 1.0851 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 12 11 11 16 17 17 17 26 26 27 2 2 2 7 7 11 8 8 8 10 10 12 3 3 7 7 7 15 2 2 2 15 15 31 1 1 13 4 4 8 9 9 9 16 16 19 5 5 6 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 12 13 13 16 25 25 26 27 28 27 28 28 7 11 29 11 29 29 10 12 30 12 30 30 7 11 11 15 18 18 15 31 32 31 32 32 13 14 14 8 17 17 16 19 33 19 33 33 6 13 13 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 23 38 38 93.7809 95.6555 127.0672 133.9058 122.394 118.661 118.9427 105.7748 112.3856 112.0839 108.2304 110.125 108.164 110.8388 118.1088 109.7475 87.9193 113.1148 115.4455 119.5742 116.1291 108.2283 85.0283 112.5514 114.0396 133.5807 135.3675 91.0183 116.7703 115.476 127.6568 114.6374 108.9779 104.7232 111.0388 109.7273 107.3226 119.9434 111.6515 128.3425 124.8846 119.5965 115.5161 104.2009 111.7317 107.2594 113.3522 109.7049 110.2755 130.3502 113.1976 116.4517 119.5964 120.6144 119.7866 120.0301 119.94 120.0299 119.9557 120.353 119.6912 120.0636 119.6896 120.2467 120.1027 119.6797 120.2169 120.0602 119.9981 119.9416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 14 10 10 10 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 25 25 25 11 11 25 25 26 26 26 27 27 27 28 28 28 2 2 2 7 7 7 29 29 29 8 8 10 10 30 30 7 7 18 18 7 7 15 15 2 2 31 31 32 32 4 4 4 8 8 8 9 9 16 16 33 33 17 17 21 21 17 17 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 37 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 14 14 14 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 11 29 15 31 32 2 11 29 2 11 29 3 11 3 11 15 18 15 18 10 12 30 10 12 30 4 17 4 17 16 19 33 16 19 33 16 19 33 8 12 30 8 12 30 8 12 30 3 7 3 7 3 7 1 14 1 14 5 6 5 6 1 13 1 13 1 13 9 19 33 9 19 33 20 21 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 38 55.0069 154.1718 -70.6509 -44.8814 80.2447 -165.1778 114.5108 -4.8711 -121.7404 -46.9578 -166.3398 76.791 -173.1854 4.8875 -13.7943 164.2786 11.8487 -164.8505 -142.1125 41.1883 120.9423 -139.4223 -9.686 -58.5045 41.1309 170.8673 -0.426 -179.817 179.0192 -0.3718 -12.3446 110.4089 -128.6288 105.5554 -131.6911 -10.7288 -132.375 -9.6215 111.3408 9.0447 -108.2723 137.7339 121.6369 4.3198 -109.6739 -123.6707 119.0123 5.0185 52.843 -125.17 173.4492 -4.5637 -74.0486 107.9384 -174.3072 2.5619 1.9283 178.7974 52.4699 -127.2932 -123.8072 56.4298 -161.5523 21.3664 74.4103 -102.671 -44.0687 138.85 9.904 -111.7821 124.4686 -170.6705 67.6433 -56.106 109.7023 -69.7092 -132.927 47.6615 -9.4902 171.0983 -179.4354 0.5658 -0.0189 179.9822 179.1301 -0.9964 -0.2804 179.5931 0.2462 -179.8546 -179.755 0.1442 0.3527 -179.9644 -179.5216 0.1613 -0.1747 179.9601 179.9266 0.0615 -0.1256 179.7396 -179.8068 0.0584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00127 0.00305 0.00359 0.00463 0.00485 0.00538 0.00685 0.00896 0.01371 0.01452 0.01555 0.01593 0.01755 0.01786 0.02109 0.02169 0.02400 0.02420 0.02578 0.02759 0.02824 0.02842 0.03267 0.03567 0.03997 0.04285 0.04612 0.04765 0.04986 0.05042 0.05427 0.05593 0.05655 0.06069 0.06229 0.06751 0.07318 0.09184 0.09735 0.10762 0.10957 0.11620 0.12043 0.12103 0.12197 0.12416 0.12991 0.13036 0.13943 0.13982 0.14429 0.15113 0.15871 0.16277 0.16468 0.17044 0.17590 0.17698 0.18538 0.18725 0.19215 0.19262 0.19396 0.19624 0.19764 0.20477 0.21260 0.22785 0.23766 0.25161 0.25516 0.26011 0.26971 0.29264 0.29432 0.30054 0.32267 0.32349 0.32964 0.33433 0.34268 0.34458 0.34882 0.35003 0.35857 0.36139 0.36197 0.36284 0.36304 0.36451 0.38119 0.38523 0.41550 0.41817 0.42128 0.43793 0.44044 0.46453 0.47095 0.47117 0.51105 0.52253 0.56671 0.61052 0.77708 0.79691 0.85850 Angle between quadratic step and forces= 76.71 degrees. 1 2 0.00000587 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.35004 3.46470 3.49210 2.28615 2.32790 2.36739 2.36063 2.76118 2.61261 2.65389 2.71891 2.54564 1.91316 2.86716 1.96584 1.93305 1.93215 2.95335 2.06368 2.94200 2.06035 2.54361 2.94068 2.85132 2.06983 2.06591 2.92655 2.86282 2.06074 2.64580 2.65200 2.63718 2.05211 2.63377 2.05318 2.63751 2.05067 2.64094 2.05060 2.05119 1.63679 1.66950 2.21774 2.33710 2.13618 2.07102 2.07594 1.84612 1.96150 1.95623 1.88898 1.92204 1.88782 1.93450 2.06139 1.91545 1.53448 1.97422 2.01490 2.08696 2.02684 1.88894 1.48402 1.96439 1.99037 2.33142 2.36261 1.58857 2.03803 2.01544 2.22803 2.00080 1.90202 1.82776 1.93799 1.91510 1.87313 2.09341 1.94869 2.24000 2.17965 2.08735 2.01614 1.81865 1.95009 1.87203 1.97837 1.91471 1.92467 2.27504 1.97567 2.03247 2.08735 2.10512 2.09067 2.09492 2.09335 2.09492 2.09362 2.10056 2.08901 2.09551 2.08898 2.09870 2.09619 2.08881 2.09818 2.09545 2.09436 2.09338 0.96005 2.69081 -1.23309 -0.78333 1.40053 -2.88290 1.99859 -0.08502 -2.12477 -0.81957 -2.90318 1.34026 -3.02265 0.08530 -0.24076 2.86720 0.20680 -2.87718 -2.48033 0.71887 2.11084 -2.43338 -0.16905 -1.02110 0.71787 2.98220 -0.00744 -3.13840 3.12447 -0.00649 -0.21545 1.92700 -2.24500 1.84229 -2.29844 -0.18725 -2.31038 -0.16793 1.94326 0.15786 -1.88971 2.40391 2.12296 0.07540 -1.91417 -2.15846 2.07716 0.08759 0.92228 -2.18463 3.02726 -0.07965 -1.29239 1.88388 -3.04223 0.04471 0.03365 3.12060 0.91577 -2.22168 -2.16084 0.98489 -2.81962 0.37291 1.29870 -1.79195 -0.76914 2.42339 0.17286 -1.95097 2.17239 -2.97876 1.18060 -0.97923 1.91467 -1.21666 -2.32001 0.83185 -0.16563 2.98623 -3.13174 0.00987 -0.00033 3.14128 3.12641 -0.01739 -0.00489 3.13449 0.00430 -3.13905 -3.13732 0.00252 0.00616 -3.14097 -3.13324 0.00281 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-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.35004 3.46470 3.49210 2.28615 2.32790 2.36739 2.36063 2.76118 2.61261 2.65389 2.71892 2.54564 1.91316 2.86716 1.96584 1.93305 1.93215 2.95335 2.06368 2.94200 2.06035 2.54361 2.94068 2.85132 2.06983 2.06591 2.92655 2.86282 2.06074 2.64580 2.65200 2.63718 2.05211 2.63377 2.05318 2.63751 2.05067 2.64094 2.05060 2.05119 1.63678 1.66950 2.21774 2.33710 2.13618 2.07102 2.07594 1.84612 1.96150 1.95623 1.88898 1.92204 1.88782 1.93450 2.06139 1.91545 1.53448 1.97422 2.01490 2.08696 2.02684 1.88894 1.48402 1.96439 1.99037 2.33142 2.36261 1.58857 2.03803 2.01544 2.22803 2.00080 1.90202 1.82776 1.93799 1.91510 1.87313 2.09341 1.94869 2.24000 2.17965 2.08735 2.01614 1.81865 1.95009 1.87203 1.97837 1.91471 1.92467 2.27504 1.97567 2.03247 2.08735 2.10512 2.09067 2.09492 2.09335 2.09492 2.09362 2.10056 2.08901 2.09551 2.08898 2.09870 2.09619 2.08881 2.09818 2.09545 2.09436 2.09338 0.96005 2.69081 -1.23309 -0.78333 1.40053 -2.88290 1.99859 -0.08502 -2.12477 -0.81957 -2.90318 1.34026 -3.02266 0.08530 -0.24076 2.86720 0.20680 -2.87719 -2.48033 0.71887 2.11084 -2.43338 -0.16906 -1.02109 0.71787 2.98220 -0.00743 -3.13840 3.12447 -0.00649 -0.21545 1.92700 -2.24499 1.84229 -2.29844 -0.18725 -2.31038 -0.16792 1.94327 0.15786 -1.88971 2.40391 2.12296 0.07539 -1.91417 -2.15846 2.07716 0.08759 0.92229 -2.18463 3.02726 -0.07965 -1.29239 1.88388 -3.04224 0.04471 0.03365 3.12060 0.91577 -2.22168 -2.16084 0.98489 -2.81962 0.37292 1.29871 -1.79194 -0.76914 2.42339 0.17286 -1.95097 2.17239 -2.97876 1.18060 -0.97923 1.91467 -1.21665 -2.32001 0.83185 -0.16563 2.98623 -3.13174 0.00987 -0.00033 3.14128 3.12641 -0.01739 -0.00489 3.13449 0.00430 -3.13905 -3.13732 0.00252 0.00616 -3.14097 -3.13324 0.00281 -0.00305 3.14090 3.14031 0.00107 -0.00219 3.13705 -3.13822 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.588228e-12 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 16 17 17 19 19 20 20 21 21 22 22 23 23 24 15 10 14 12 16 18 18 10 12 13 11 16 25 17 26 27 28 11 29 12 30 15 18 15 31 32 17 19 33 20 21 22 34 23 35 24 36 24 37 38 1.7728 1.8334 1.8479 1.2098 1.2319 1.2528 1.2492 1.4612 1.3825 1.4044 1.4388 1.3471 1.0124 1.5172 1.0403 1.0229 1.0225 1.5628 1.0921 1.5568 1.0903 1.346 1.5561 1.5089 1.0953 1.0932 1.5487 1.5149 1.0905 1.4001 1.4034 1.3955 1.0859 1.3937 1.0865 1.3957 1.0852 1.3975 1.0851 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 11 11 16 17 17 17 26 26 27 2 2 2 7 7 11 8 8 8 10 10 12 3 3 7 7 7 15 2 2 2 15 15 31 1 1 13 4 4 8 9 9 9 16 16 19 5 5 6 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 12 13 13 16 25 25 26 27 28 27 28 28 7 11 29 11 29 29 10 12 30 12 30 30 7 11 11 15 18 18 15 31 32 31 32 32 13 14 14 8 17 17 16 19 33 19 33 33 6 13 13 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 23 38 38 93.7809 95.6555 127.0672 133.9058 122.394 118.661 118.9427 105.7748 112.3856 112.0839 108.2304 110.125 108.164 110.8388 118.1088 109.7475 87.9193 113.1148 115.4455 119.5742 116.1291 108.2283 85.0283 112.5514 114.0396 133.5807 135.3675 91.0183 116.7703 115.476 127.6568 114.6374 108.9779 104.7232 111.0388 109.7273 107.3226 119.9434 111.6515 128.3425 124.8846 119.5965 115.5161 104.2009 111.7317 107.2594 113.3522 109.7049 110.2755 130.3502 113.1976 116.4517 119.5964 120.6144 119.7866 120.0301 119.94 120.0299 119.9557 120.353 119.6912 120.0636 119.6896 120.2467 120.1027 119.6797 120.2169 120.0602 119.9981 119.9416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 14 10 10 10 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 25 25 25 11 11 25 25 26 26 26 27 27 27 28 28 28 2 2 2 7 7 7 29 29 29 8 8 10 10 30 30 7 7 18 18 7 7 15 15 2 2 31 31 32 32 4 4 4 8 8 8 9 9 16 16 33 33 17 17 21 21 17 17 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 14 14 14 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 11 29 15 31 32 2 11 29 2 11 29 3 11 3 11 15 18 15 18 10 12 30 10 12 30 4 17 4 17 16 19 33 16 19 33 16 19 33 8 12 30 8 12 30 8 12 30 3 7 3 7 3 7 1 14 1 14 5 6 5 6 1 13 1 13 1 13 9 19 33 9 19 33 20 21 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 55.0069 154.1718 -70.6509 -44.8814 80.2447 -165.1778 114.5108 -4.8711 -121.7404 -46.9578 -166.3398 76.791 -173.1854 4.8875 -13.7943 164.2786 11.8487 -164.8505 -142.1125 41.1883 120.9423 -139.4223 -9.686 -58.5045 41.1309 170.8673 -0.426 -179.817 179.0192 -0.3718 -12.3446 110.4089 -128.6288 105.5554 -131.6911 -10.7288 -132.375 -9.6215 111.3408 9.0447 -108.2723 137.7339 121.6369 4.3198 -109.6739 -123.6707 119.0123 5.0185 52.843 -125.17 173.4492 -4.5637 -74.0486 107.9384 -174.3072 2.5619 1.9283 178.7974 52.4699 -127.2932 -123.8072 56.4298 -161.5523 21.3664 74.4103 -102.671 -44.0687 138.85 9.904 -111.7821 124.4686 -170.6705 67.6433 -56.106 109.7023 -69.7092 -132.927 47.6615 -9.4902 171.0983 -179.4354 0.5658 -0.0189 179.9822 179.1301 -0.9964 -0.2804 179.5931 0.2462 -179.8546 -179.755 0.1442 0.3527 -179.9644 -179.5216 0.1613 -0.1747 179.9601 179.9266 0.0615 -0.1256 179.7396 -179.8068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 38 38 38 1.00e+00 60 F 0.000000 4.403559 0.000000 5.814788 4.511836 0.000000 8.646209 4.858126 4.787083 0.000000 4.102921 5.397649 3.405632 7.250084 0.000000 3.228814 5.369260 3.872414 8.151748 2.270768 0.000000 3.995537 2.720751 2.383482 4.920122 2.862981 3.457844 0.000000 6.795680 3.166001 3.221130 2.286993 5.843870 6.251065 3.246976 0.000000 10.377575 6.290730 6.384275 2.569826 9.334813 9.830949 6.876710 3.664174 0.000000 4.658279 1.833439 3.314335 4.026177 4.186889 4.839653 1.461154 2.594647 6.031489 0.000000 5.939702 2.916166 2.562790 2.829851 4.607745 5.368390 2.100390 1.438788 4.854140 1.562846 0.000000 5.229508 3.441770 1.209776 4.193235 3.353924 3.985835 1.382531 2.542988 6.030043 2.108200 1.556837 0.000000 2.708609 3.214271 3.201295 6.306409 2.350922 2.390369 1.404376 4.516013 8.177481 2.565335 3.487529 2.564480 0.000000 2.719035 1.847939 5.112236 6.474866 4.799068 4.569038 2.915963 4.773303 8.101602 2.687603 4.137762 4.126745 2.570648 0.000000 1.772766 2.831293 4.397775 6.873938 3.474903 3.111601 2.342412 5.051616 8.639459 2.901884 4.184013 3.625350 1.346019 1.508851 0.000000 8.067685 4.186352 4.275224 1.231872 6.984837 7.555727 4.471100 1.347096 2.419343 3.650594 2.441618 3.709837 5.794416 5.898837 6.308449 0.000000 9.022218 4.990235 5.316123 2.408381 8.255195 8.534292 5.689920 2.451599 1.517237 4.903986 3.818570 4.909739 6.911239 6.797125 7.317452 1.548661 0.000000 3.196422 4.742770 3.282611 7.268808 1.252771 1.249190 2.504773 5.547766 9.158080 3.901731 4.477494 3.171043 1.556142 4.035357 2.606272 6.806656 7.938415 0.000000 8.883265 4.656658 6.139384 3.433891 8.814487 8.870388 6.057866 3.094496 2.509810 5.110585 4.435119 5.567806 7.132314 6.487384 7.263305 2.559944 1.514937 8.338760 0.000000 9.149042 5.174116 6.668832 4.725492 9.399125 9.124929 6.695818 3.968868 3.505483 5.914506 5.336689 6.222938 7.607443 6.898808 7.656686 3.716913 2.520008 8.772879 1.400099 0.000000 8.838105 4.450651 6.770406 3.595650 9.065740 9.262480 6.228591 3.583241 3.171178 5.038384 4.664372 5.988585 7.279992 6.245662 7.239890 3.041791 2.535724 8.626700 1.403377 2.425268 0.000000 9.362979 5.473614 7.699758 5.824397 10.167035 9.739673 7.415605 5.012221 4.686784 6.561519 6.268696 7.156607 8.181388 7.071519 8.007027 4.868797 3.805477 9.443582 2.421460 1.395537 2.795677 0.000000 9.065811 4.802342 7.790139 4.953200 9.864214 9.872863 7.001431 4.715023 4.439275 5.789897 5.710917 6.957099 7.883096 6.443114 7.615660 4.376120 3.814169 9.312540 2.421831 2.794855 1.393732 2.419744 0.000000 9.324303 5.303419 8.210159 5.918897 10.386495 10.099138 7.556932 5.326448 5.066580 6.507421 6.432695 7.488137 8.312468 6.855268 7.989285 5.135965 4.310271 9.699984 2.795428 2.418065 2.418548 1.395709 1.397524 0.000000 6.578909 3.030542 3.311888 3.171107 6.009509 6.038112 3.403575 1.012403 3.988028 2.939704 2.119516 2.772070 4.477519 4.630019 4.912782 2.039512 2.555889 5.515555 2.916328 3.451510 3.612059 4.450079 4.577559 4.932581 0.000000 10.266710 6.219860 6.266420 1.894679 9.030692 9.756991 6.644684 3.597627 1.040279 5.738808 4.555755 5.834279 8.000852 7.980426 8.501786 2.252106 2.059698 8.974450 3.088578 4.287446 3.416460 5.411214 4.749267 5.600626 4.164945 0.000000 10.956396 7.031155 6.535103 3.158433 9.651567 10.132911 7.355804 4.184049 1.022924 6.666090 5.355560 6.364267 8.656414 8.811537 9.226035 3.023137 2.128501 9.508420 3.276475 4.027286 4.126277 5.282835 5.354861 5.841840 4.456788 1.671632 0.000000 10.954197 6.723122 7.296296 3.343590 10.184348 10.616721 7.623041 4.412427 1.022451 6.672385 5.634839 6.875836 8.890780 8.563697 9.237592 3.205393 2.124589 9.957182 2.512603 3.393121 2.967066 4.376203 4.050856 4.646726 4.651743 1.691009 1.656462 0.000000 4.867157 2.430446 4.096086 4.285540 4.378042 5.374352 2.140180 3.380235 6.505308 1.092051 2.258681 2.908712 3.039372 2.933058 3.243690 4.195426 5.543283 4.308831 5.736312 6.667688 5.441298 7.256440 6.155036 7.028230 3.890671 6.064868 7.194613 7.106403 0.000000 6.677596 3.759287 3.072319 2.388813 4.916301 6.054136 2.802318 2.059183 4.771713 2.222205 1.090291 2.235042 4.194127 4.909632 4.949615 2.510299 4.043574 5.046940 4.843975 5.919532 4.966619 6.908580 6.115350 6.994563 2.968212 4.259115 5.249700 5.586200 2.451828 0.000000 3.064063 2.435371 5.806961 6.744179 5.145387 5.247709 3.466190 5.334991 8.524945 3.030404 4.582008 4.742233 3.181930 1.095305 2.159382 6.338034 7.327592 4.578673 7.000542 7.540652 6.563319 7.666414 6.715392 7.274913 5.353012 8.297535 9.294240 8.950054 2.867271 5.169014 0.000000 2.783530 2.374218 5.847900 7.217096 5.603881 4.978195 3.831122 5.410467 8.598117 3.640380 4.987490 4.950434 3.342052 1.093231 2.141345 6.526893 7.233972 4.690400 6.737809 6.952685 6.501245 6.939148 6.493949 6.715269 5.095792 8.582752 9.316876 8.983592 3.972389 5.838534 1.762928 0.000000 9.123267 5.377627 5.062027 3.133764 8.223332 8.329457 5.815361 2.715342 2.114945 5.277978 4.099265 4.887543 6.970453 7.108037 7.467967 2.174025 1.090497 7.856497 2.151555 2.598199 3.427149 3.989882 4.570570 4.794116 2.555211 2.810338 2.240100 2.766176 6.054311 4.442273 7.763720 7.497830 0.000000 9.410299 5.696456 6.512464 5.068646 9.440152 9.055439 6.888385 4.178554 3.689570 6.307548 5.577224 6.261231 7.775818 7.362213 7.944762 3.995227 2.716494 8.799166 2.158049 1.085931 3.409803 2.154900 3.880783 3.402113 3.553477 4.579152 3.947734 3.716762 7.158906 6.193103 8.104300 7.415133 2.339150 0.000000 8.860392 4.474870 6.695652 3.002579 8.838817 9.296593 6.056380 3.505561 3.114946 4.764172 4.375906 5.839644 7.193013 6.234227 7.211532 2.806424 2.748480 8.534907 2.165860 3.412566 1.086496 3.882142 2.150137 3.400974 3.826287 3.016633 4.134006 3.009508 4.981993 4.463458 6.410692 6.640736 3.792883 4.311417 0.000000 9.774560 6.171806 8.286807 6.802013 10.758501 10.125912 8.090183 5.837559 5.548993 7.354921 7.091321 7.832525 8.747191 7.645888 8.533836 5.788610 4.669576 9.953328 3.402917 2.150645 3.880842 1.085169 3.404658 2.156724 5.158688 6.349683 6.027570 5.232309 8.110955 7.801444 8.309872 7.390697 4.661767 2.476480 4.967304 0.000000 9.261305 5.080310 8.435318 5.438477 10.244040 10.351621 7.404005 5.379102 5.175684 6.093885 6.196750 7.505555 8.244546 6.582885 7.869550 5.041062 4.682887 9.730241 3.403842 3.879981 2.148885 3.404132 1.085129 2.158008 5.353052 5.326491 6.140887 4.745068 6.285531 6.518397 6.686376 6.630360 5.529827 4.965910 2.469205 4.303082 0.000000 9.708149 5.901423 9.118358 6.947453 11.126085 10.734668 8.320369 6.314641 6.116179 7.269567 7.349230 8.367005 8.964801 7.286612 8.504130 6.187477 5.395708 10.383396 3.880869 3.401418 3.401090 2.154313 2.155345 1.085442 5.889053 6.637548 6.886742 5.634036 7.745755 7.938033 7.657548 7.012197 5.858606 4.298187 4.295013 2.485026 2.485406 0.000000 0.3716686 0.1106251 0.0937617 1 -1903.57400830 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 3.26D-14 1.00D-09 XBig12= 2.87D+02 5.28D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 5.08D+01 1.16D+00. 114 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 6.73D-01 1.46D-01. 114 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.30D-03 1.29D-02. 114 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.33D-05 3.30D-04. 95 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.73D-08 1.44D-05. 30 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 2.18D-11 3.83D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 2.45D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 698 with 117 vectors. Isotropic polarizability for W= 0.000000 275.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5257.300S 2021-10-17T08:08:21.000 -19.06857 -14.47110 -14.40534 -14.39204 -10.33739 -10.31163 -10.29191 -10.27203 -10.26434 -10.26186 -10.25051 -10.23713 -10.23303 -10.22887 -10.21296 -10.21227 -10.20712 -10.20654 -10.20583 -9.46474 -7.95242 -7.22858 -7.21915 -7.21877 -5.91726 -5.91438 -5.90683 -1.08918 -1.06496 -1.01573 -1.00747 -0.99424 -0.96379 -0.91835 -0.87847 -0.87633 -0.81857 -0.80487 -0.79911 -0.76360 -0.74107 -0.70792 -0.69984 -0.64857 -0.63192 -0.62766 -0.62354 -0.60598 -0.59826 -0.58905 -0.56240 -0.53785 -0.52982 -0.51468 -0.50684 -0.50005 -0.48862 -0.47977 -0.46812 -0.46539 -0.46038 -0.45152 -0.45042 -0.43697 -0.43646 -0.42953 -0.42342 -0.41543 -0.40493 -0.40100 -0.38740 -0.38393 -0.37579 -0.37121 -0.36570 -0.35936 -0.35649 -0.34230 -0.31546 -0.31276 -0.31007 -0.30493 -0.27473 -0.26997 -0.26812 -0.24779 -0.23128 -0.22771 -0.21907 -0.20887 -0.03758 -0.02880 -0.02550 -0.01587 0.00433 0.02555 0.04032 0.04237 0.05852 0.07557 0.08477 0.09271 0.09371 0.10541 0.10995 0.11733 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1.13153 1.13657 1.14247 1.15172 1.16182 1.17787 1.19067 1.20302 1.21443 1.23405 1.25448 1.26408 1.28984 1.30170 1.32519 1.32849 1.35670 1.36396 1.38289 1.38569 1.39751 1.40627 1.41053 1.43054 1.43388 1.46304 1.47049 1.49451 1.51180 1.52060 1.53344 1.55301 1.56536 1.57705 1.58805 1.62747 1.63862 1.65940 1.67736 1.68128 1.70198 1.70485 1.72575 1.73744 1.74708 1.75889 1.76409 1.76831 1.77511 1.79769 1.79794 1.80373 1.81446 1.82530 1.83358 1.84432 1.85536 1.86703 1.87703 1.88399 1.90045 1.90308 1.90859 1.91471 1.92174 1.92711 1.93758 1.95416 1.96007 1.96187 1.96805 1.97034 1.98280 1.99255 1.99609 2.02137 2.02697 2.04314 2.05213 2.05415 2.06932 2.09073 2.09347 2.10222 2.10317 2.12919 2.14538 2.15997 2.16509 2.18694 2.19018 2.20424 2.22096 2.23258 2.23456 2.24522 2.26552 2.27252 2.27980 2.29698 2.30757 2.32124 2.34561 2.35429 2.36424 2.36979 2.38648 2.40223 2.41107 2.41889 2.43236 2.44603 2.45979 2.46628 2.47036 2.48197 2.49281 2.50347 2.50941 2.51812 2.53136 2.55799 2.56959 2.57656 2.58377 2.58659 2.59154 2.59742 2.62132 2.62958 2.64250 2.64921 2.65486 2.66857 2.69155 2.70612 2.71506 2.72582 2.73959 2.75541 2.76119 2.77309 2.78665 2.79496 2.83700 2.85460 2.86087 2.86265 2.90860 2.92624 2.93271 2.93690 2.95332 2.98004 3.01271 3.01549 3.03637 3.04449 3.10138 3.13018 3.14852 3.17743 3.19748 3.23025 3.23883 3.25868 3.28252 3.29624 3.30866 3.33683 3.34322 3.38395 3.42658 3.43259 3.44199 3.49553 3.49718 3.88122 3.89412 3.92874 4.02837 4.06741 4.11747 4.13650 4.14229 4.15699 4.18101 4.20831 4.21897 4.26174 4.30887 4.33181 4.39678 4.40661 4.43155 4.48052 4.49420 4.58641 4.62584 4.66134 4.81996 4.93706 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 Cl S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.054502 0.092544 -0.502043 -0.548051 -0.628669 -0.626109 -0.479977 -0.498093 -0.511746 -0.067158 -0.069744 0.589284 0.284596 -0.365567 -0.166834 0.658084 -0.156515 0.474175 0.093226 -0.114886 -0.116844 -0.095082 -0.093513 -0.085124 0.317004 0.369384 0.384546 0.373784 0.178795 0.187775 0.178440 0.175365 0.208171 0.126006 0.125916 0.121274 0.121936 0.120154 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 Cl S O O O O N N N C C C C C C C C C C C C C C C -0.054502 0.092544 -0.502043 -0.548051 -0.628669 -0.626109 -0.479977 -0.181089 0.615968 0.111636 0.118031 0.589284 0.284596 -0.011762 -0.166834 0.658084 0.051656 0.474175 0.093226 0.011120 0.009072 0.026192 0.028423 0.035031 0.00000 265.431 -5.880 325.222 -6.323 -15.635 234.497 278.255 -0.366 394.198 -11.870 -11.491 307.358 -13.9421 -0.0013 -0.0012 0.0015 3.0785 7.0917 19.6736 20.9179 24.5468 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 18.1336 20.8030 23.1217 33.4983 47.9214 57.1652 63.9158 77.5172 111.2935 117.7438 136.4645 161.5745 165.8386 181.2266 201.0677 213.6168 248.0208 261.1439 275.8231 303.9789 329.0042 334.6741 359.4220 373.6562 418.0447 424.9635 435.8076 461.0043 498.0862 509.0371 556.2664 581.0116 597.7150 627.9529 629.5369 672.1013 699.3837 715.4940 718.8912 733.8666 756.8197 771.3340 777.0258 794.1224 811.2777 825.2079 851.7048 866.2400 894.9228 927.0296 946.2439 971.1786 990.6801 992.0675 1007.4363 1015.7557 1016.7960 1019.5795 1054.3392 1096.8659 1100.1302 1111.7282 1125.2759 1148.3887 1178.7465 1188.9089 1195.7873 1210.7506 1212.4510 1214.8992 1264.3209 1275.9681 1288.4541 1299.6076 1307.2419 1354.0065 1363.8663 1366.6636 1377.8134 1394.1302 1402.5661 1464.4425 1471.6990 1498.6154 1538.7784 1585.3424 1635.6152 1641.7978 1655.7786 1668.1764 1669.0883 1743.7235 1752.2858 1844.4776 3061.1828 3108.7101 3119.4034 3142.4329 3150.6416 3188.9585 3193.7299 3200.7352 3210.8377 3217.0212 3219.0892 3478.3508 3538.4004 3611.4306 6.8110 6.5302 7.6834 7.2182 4.2408 10.0264 12.0606 5.6019 7.3889 6.0182 9.7223 4.1838 3.8436 3.7634 4.3206 1.9294 5.1692 7.4014 8.1182 6.3112 4.0607 10.9959 5.4884 5.6849 2.9441 5.2349 7.6465 7.3636 5.0879 4.7402 1.7362 2.9844 3.1655 6.5400 7.4965 5.1305 6.6096 1.9242 5.6492 6.6716 3.2489 9.7014 4.0963 3.1858 7.8948 3.5797 5.1452 1.2462 1.9237 3.9858 1.4308 3.3678 1.3795 4.1640 5.5929 6.0294 4.4093 1.3205 2.3200 1.5239 4.6290 1.4534 1.5395 2.3864 2.7956 1.0960 1.1561 1.3945 1.8792 1.4886 1.4634 1.9429 1.6430 1.4282 1.7771 1.8220 10.5680 2.4917 1.6144 2.6896 1.6574 1.0992 1.1883 2.1531 2.1732 1.9428 1.5130 2.1958 5.2252 1.0515 9.6617 12.9457 7.1937 12.8978 1.0625 1.0879 1.1019 1.0871 1.0852 1.0885 1.0880 1.0908 1.0945 1.0621 1.0978 1.0611 1.0950 1.0787 0.0013 0.0017 0.0024 0.0048 0.0057 0.0193 0.0290 0.0198 0.0539 0.0492 0.1067 0.0644 0.0623 0.0728 0.1029 0.0519 0.1873 0.2974 0.3639 0.3436 0.2590 0.7256 0.4177 0.4676 0.3031 0.5570 0.8557 0.9220 0.7437 0.7237 0.3165 0.5936 0.6663 1.5194 1.7505 1.3655 1.9048 0.5804 1.7201 2.1170 1.0964 3.4007 1.4572 1.1837 3.0615 1.4362 2.1990 0.5510 0.9077 2.0181 0.7548 1.8715 0.7977 2.4146 3.3445 3.6652 2.6859 0.8088 1.5195 1.0802 3.3008 1.0584 1.1486 1.8542 2.2886 0.9127 0.9740 1.2044 1.6276 1.2945 1.3783 1.8637 1.6070 1.4213 1.7893 1.9680 11.5821 2.7420 1.8057 3.0799 1.9210 1.3889 1.5163 2.8490 3.0318 2.8769 2.3848 3.4873 8.4402 1.7240 15.8585 23.1917 13.0141 25.8531 5.8662 6.1942 6.3174 6.3248 6.3469 6.5220 6.5387 6.5838 6.6482 6.4763 6.7028 7.5638 8.0773 8.2888 9.9019 8.2459 4.1205 4.5546 0.8259 5.3225 1.8395 15.5479 8.9152 1.7735 16.9178 0.3629 3.5332 6.8712 1.4493 7.2094 9.1637 13.3441 6.3538 44.2395 14.6604 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