Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 42 42 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 360.25669999999974 -2 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.145,1.0758,.7395;-2.4726,-2.5628,-1.3604;-5.5579,1.0459,-1.0011;-5.451,-.8213,.3022;1.5923,-1.099,1.7172;4.7506,-1.7202,-1.2384;3.7995,-2.833,.491;-2.7977,-.8603,.2415;.2922,-1.4812,-.1673;-1.7075,-.6068,1.1881;-2.8666,1.5523,.2115;-3.4214,.2621,-.4296;-.9599,-1.781,.5415;-2.1875,-1.9099,-.3822;-3.6292,2.0233,1.4574;-2.7772,2.6884,-.8089;-4.9011,.0773,-.3171;1.4785,-1.1611,.4944;2.6459,-.8954,-.4545;3.143,.5331,-.2948;3.7692,-1.9142,-.3172;2.5864,1.5254,-1.0765;4.1364,.7956,.6268;3.0425,2.8356,-.9304;4.5926,2.1057,.7731;4.0456,3.1256,-.0057;.3406,-1.4961,-1.176;-1.8233,-.7411,2.2636;-3.196,.2748,-1.496;-.5263,-2.5876,1.1327;-3.9744,1.1567,2.0213;-2.9683,2.6238,2.0825;-4.4865,2.6238,1.1532;-2.7022,3.6416,-.2857;-1.8956,2.5467,-1.4341;-3.6701,2.6864,-1.4341;2.2756,-1.0131,-1.4729;1.8034,1.2796,-1.7939;4.5518,-.0144,1.2263;2.6151,3.6327,-1.5387;5.3764,2.3324,1.4959;4.4021,4.1493,.1083; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 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=8,38=5,53=1/2 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=8,38=5,53=1/2 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 remark line goes here 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 R41 R42 R43 R44 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 10 11 14 17 17 18 21 21 10 12 14 13 18 27 13 28 12 15 16 17 29 14 30 31 32 33 34 35 36 19 20 21 37 22 23 24 38 25 39 26 40 26 41 42 1.83 1.8627 1.2101 1.3555 1.222 1.2297 1.3599 1.2241 1.4659 1.4488 1.3649 1.4697 1.3956 1.01 1.5348 1.09 1.5438 1.5348 1.5297 1.4954 1.09 1.5417 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5277 1.5209 1.5227 1.09 1.3804 1.3803 1.395 1.09 1.3949 1.09 1.3948 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 10 10 12 13 13 18 1 1 1 8 8 13 1 1 1 12 12 15 8 8 8 11 11 17 9 9 9 10 10 14 2 2 8 11 11 11 31 31 32 11 11 11 34 34 35 3 3 4 5 5 9 18 18 18 20 20 21 19 19 22 6 6 7 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 14 14 18 27 27 8 13 28 13 28 28 12 15 16 15 16 16 11 17 29 17 29 29 10 14 30 14 30 30 8 13 13 31 32 33 32 33 33 34 35 36 35 36 36 4 12 12 9 19 19 20 21 37 21 37 37 22 23 23 7 19 19 24 38 38 25 39 39 26 40 40 26 41 41 25 42 42 91.1804 119.0316 95.4844 125.2056 122.841 121.2987 115.8603 103.2564 116.771 112.8173 87.5877 122.4671 111.913 103.6545 107.9163 108.9691 114.5192 111.3878 110.0364 107.4795 107.1799 111.9103 115.3165 108.7947 106.2416 117.5217 113.9834 94.222 85.9011 122.0987 125.4398 132.7602 135.8084 91.0259 109.4713 109.4711 109.4713 109.4713 109.4713 109.471 109.4711 109.4713 109.4711 109.4714 109.4714 109.471 124.2717 110.6817 125.0464 124.1771 122.5591 113.2634 110.3584 113.0385 107.5754 112.1997 108.0931 105.2241 118.9414 118.945 122.1137 122.444 112.0765 125.452 118.9478 120.0157 121.0364 118.9482 120.0113 121.0405 119.9907 120.0124 119.9969 119.991 120.004 120.005 120.0086 119.9887 120.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 11 10 10 10 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 1 1 1 8 8 8 28 28 28 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 8 8 11 11 29 29 9 9 10 10 30 30 5 5 5 9 9 9 18 18 21 21 37 37 18 18 20 20 37 37 19 19 23 23 19 19 22 22 20 20 38 38 20 20 39 39 22 22 40 40 23 23 41 41 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 13 28 12 15 16 1 13 28 1 13 28 11 17 29 11 17 29 2 13 2 13 10 14 30 10 14 30 5 19 5 19 9 14 30 9 14 30 9 14 30 8 17 29 8 17 29 8 17 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 4 3 4 3 4 2 8 2 8 2 8 20 21 37 20 21 37 22 23 22 23 22 23 6 7 6 7 6 7 24 38 24 38 25 39 25 39 26 40 26 40 26 41 26 41 25 42 25 42 24 42 24 42 31.3705 125.4087 -102.8521 -36.4042 85.424 -155.1116 -18.9753 -135.9272 109.4953 116.7239 -0.2281 -114.8055 -8.0773 -132.5918 111.3112 -129.7719 105.7136 -10.3833 -173.1392 0.2269 -41.5026 131.8636 73.4881 171.7438 -56.2501 -106.5118 -8.2561 123.75 -0.0023 179.7615 179.9976 -0.2386 11.534 -103.4381 126.6741 115.1736 0.2015 -129.6863 -120.6193 124.4086 -5.4792 30.546 149.9877 -90.8148 -86.7612 32.6806 151.8781 147.5721 -92.9862 26.2113 -79.7334 40.2668 160.2664 35.1111 155.1112 -84.8891 161.4807 -78.5192 41.4805 -84.5741 35.426 155.4258 161.6786 -78.3212 41.6786 33.5642 153.5643 -86.4359 -175.9258 3.9677 64.4673 -115.6391 -56.1319 123.7617 54.4245 -118.5864 172.7947 -0.2163 -60.1281 126.861 -62.1354 64.4303 -179.8462 118.0965 -115.3378 0.3857 -90.0203 89.9971 142.9468 -37.0358 27.3712 -152.6113 175.328 -2.7932 -59.0907 122.7881 58.2115 -119.9097 -179.9822 0.0177 -0.0003 179.9996 179.9848 -0.0153 0.0028 -179.9973 0.0033 -179.997 -179.9966 0.0031 -0.0084 179.9916 179.9917 -0.0083 -0.009 179.9912 179.9913 -0.0085 0.0116 -179.9886 -179.9885 0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 42 1.00e+00 60 F Berny optimization. local minimum Step number 142 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00116 0.00238 0.00350 0.00363 0.00378 0.00558 0.00680 0.00859 0.01137 0.01515 0.01736 0.02049 0.02153 0.02157 0.02166 0.02178 0.02212 0.02258 0.02297 0.02326 0.03107 0.03272 0.03650 0.04033 0.04243 0.04423 0.04680 0.05154 0.05258 0.05460 0.05483 0.05684 0.05752 0.05856 0.06188 0.06223 0.06750 0.07363 0.07423 0.07537 0.08009 0.08732 0.09119 0.09928 0.10457 0.12504 0.15077 0.15359 0.15956 0.15965 0.15982 0.15995 0.16004 0.16006 0.16024 0.16106 0.16254 0.16280 0.17088 0.17400 0.19191 0.19385 0.21111 0.21850 0.21972 0.22008 0.22082 0.22848 0.23326 0.23909 0.24150 0.24623 0.25124 0.25629 0.26471 0.27210 0.27555 0.27891 0.28895 0.29034 0.29729 0.30810 0.31508 0.32535 0.33370 0.34080 0.34788 0.34808 0.34810 0.34812 0.34813 0.34815 0.34822 0.34835 0.34846 0.34916 0.34959 0.35005 0.35489 0.35807 0.36236 0.37409 0.38077 0.42635 0.43513 0.44001 0.45767 0.46584 0.46910 0.48523 0.48943 0.50332 0.55302 0.62961 0.71405 0.89994 0.93496 0.95427 1.00418 -1.09136332e-12 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 R41 R42 R43 R44 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.47346 3.57844 2.29608 2.38314 2.36579 2.33138 2.39749 2.35269 2.77970 2.77251 2.61159 2.69536 2.57758 1.95259 2.95664 2.06356 2.97025 2.90519 2.89193 2.96614 2.07162 2.93875 2.06543 2.06612 2.06554 2.06740 2.06830 2.06734 2.06625 2.91590 2.85096 3.01242 2.07610 2.64450 2.65290 2.64349 2.05539 2.63301 2.05083 2.63535 2.05336 2.64470 2.05365 2.05288 1.56489 2.07204 1.63266 2.19188 2.12853 2.13750 1.97543 1.81567 2.06525 1.93919 1.54731 2.01229 2.03833 1.83092 1.89921 1.90629 1.95938 1.93801 1.92680 1.86001 2.01622 1.86562 1.95908 1.89216 1.86578 2.09844 2.05973 1.88995 1.45932 1.95469 1.97391 2.29674 2.37233 1.61157 1.95420 1.92812 1.90606 1.89423 1.88482 1.89504 1.94535 1.94400 1.88008 1.89613 1.90350 1.89378 2.24667 1.98093 2.05556 2.15170 2.14824 1.98221 1.95721 1.97725 1.82467 1.99093 1.89298 1.80393 2.10473 2.11645 2.06193 2.22426 2.00539 2.05265 2.11539 2.08253 2.08526 2.11134 2.08074 2.09109 2.09463 2.09055 2.09800 2.09930 2.09028 2.09360 2.08378 2.10054 2.09886 0.60296 2.28119 -1.57259 -0.62570 1.47435 -2.70429 -0.45570 -2.53104 1.67211 1.88874 -0.18660 -2.26664 -0.01183 -2.20109 2.00874 -2.08185 2.01208 -0.06127 -2.88489 0.18786 -0.62439 2.44836 2.37461 -2.17283 0.09739 -1.09429 0.64145 2.91167 -0.09339 3.09556 -2.93545 0.25349 0.40307 -1.67041 2.65164 2.23983 0.16634 -1.79479 -1.98675 2.22296 0.26182 0.46081 2.68437 -1.54186 -1.59885 0.62471 2.68166 2.51797 -1.54166 0.51529 -1.09185 1.02160 3.10473 0.92690 3.04035 -1.15972 3.09949 -1.07025 1.01287 -1.16692 0.95394 3.02876 3.10544 -1.05688 1.01794 0.92066 3.04152 -1.16684 -2.96142 0.18672 1.18439 -1.95065 -0.88816 2.25999 0.77928 -2.28829 2.89031 -0.17726 -1.45169 1.76392 0.13704 2.42142 -1.91032 -3.05180 -0.76742 1.18403 -2.04102 1.11413 1.96478 -1.16326 -0.03493 3.12021 0.92935 -2.25411 -3.08637 0.01336 -1.03474 2.06499 -3.12776 0.01334 0.00069 -3.14140 3.13157 -0.00564 0.00321 -3.13400 -0.00352 3.14047 3.13857 -0.00062 -0.00429 3.13977 3.13289 -0.00623 0.00244 -3.13944 -3.14156 -0.00026 0.00141 -3.13989 3.14053 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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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2.06356 2.97025 2.90519 2.89193 2.96614 2.07162 2.93875 2.06543 2.06612 2.06554 2.06740 2.06830 2.06734 2.06625 2.91590 2.85096 3.01242 2.07610 2.64450 2.65290 2.64349 2.05539 2.63301 2.05083 2.63535 2.05336 2.64470 2.05365 2.05288 1.56489 2.07204 1.63266 2.19188 2.12853 2.13750 1.97543 1.81567 2.06525 1.93919 1.54731 2.01229 2.03832 1.83092 1.89921 1.90629 1.95938 1.93801 1.92680 1.86001 2.01622 1.86562 1.95908 1.89216 1.86578 2.09844 2.05973 1.88995 1.45932 1.95469 1.97391 2.29674 2.37233 1.61157 1.95420 1.92812 1.90606 1.89423 1.88482 1.89504 1.94535 1.94400 1.88008 1.89613 1.90350 1.89378 2.24667 1.98093 2.05556 2.15170 2.14824 1.98221 1.95722 1.97725 1.82467 1.99093 1.89298 1.80393 2.10473 2.11645 2.06193 2.22426 2.00539 2.05265 2.11539 2.08253 2.08526 2.11134 2.08074 2.09109 2.09463 2.09055 2.09800 2.09930 2.09028 2.09360 2.08378 2.10054 2.09886 0.60296 2.28119 -1.57259 -0.62570 1.47435 -2.70429 -0.45570 -2.53104 1.67211 1.88874 -0.18660 -2.26663 -0.01183 -2.20109 2.00875 -2.08185 2.01208 -0.06127 -2.88489 0.18785 -0.62439 2.44836 2.37461 -2.17284 0.09739 -1.09430 0.64144 2.91166 -0.09339 3.09556 -2.93545 0.25350 0.40307 -1.67041 2.65164 2.23982 0.16634 -1.79479 -1.98675 2.22295 0.26182 0.46081 2.68437 -1.54186 -1.59885 0.62471 2.68166 2.51797 -1.54166 0.51529 -1.09185 1.02161 3.10473 0.92690 3.04035 -1.15972 3.09949 -1.07025 1.01288 -1.16692 0.95394 3.02876 3.10545 -1.05688 1.01794 0.92066 3.04152 -1.16684 -2.96143 0.18671 1.18437 -1.95067 -0.88817 2.25997 0.77928 -2.28829 2.89031 -0.17726 -1.45169 1.76392 0.13703 2.42140 -1.91034 -3.05181 -0.76744 1.18401 -2.04103 1.11412 1.96477 -1.16326 -0.03495 3.12021 0.92937 -2.25408 -3.08635 0.01338 -1.03472 2.06501 -3.12776 0.01334 0.00069 -3.14140 3.13156 -0.00565 0.00321 -3.13400 -0.00352 3.14047 3.13857 -0.00062 -0.00429 3.13977 3.13289 -0.00623 0.00244 -3.13944 -3.14156 -0.00026 0.00141 -3.13989 3.14053 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000106 0.000024 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.363464e-12 Optimization completed on the basis of negligible forces. -- 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 R41 R42 R43 R44 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 10 11 14 17 17 18 21 21 10 12 14 13 18 27 13 28 12 15 16 17 29 14 30 31 32 33 34 35 36 19 20 21 37 22 23 24 38 25 39 26 40 26 41 42 1.8381 1.8936 1.215 1.2611 1.2519 1.2337 1.2687 1.245 1.471 1.4671 1.382 1.4263 1.364 1.0333 1.5646 1.092 1.5718 1.5374 1.5303 1.5696 1.0963 1.5551 1.093 1.0933 1.093 1.094 1.0945 1.094 1.0934 1.543 1.5087 1.5941 1.0986 1.3994 1.4039 1.3989 1.0877 1.3933 1.0853 1.3946 1.0866 1.3995 1.0867 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 10 10 10 12 13 13 18 1 1 1 8 8 13 1 1 1 12 12 15 8 8 8 11 11 17 9 9 9 10 10 14 2 2 8 11 11 11 31 31 32 11 11 11 34 34 35 3 3 4 5 5 9 18 18 18 20 20 21 19 19 22 6 6 7 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 14 14 18 27 27 8 13 28 13 28 28 12 15 16 15 16 16 11 17 29 17 29 29 10 14 30 14 30 30 8 13 13 31 32 33 32 33 33 34 35 36 35 36 36 4 12 12 9 19 19 20 21 37 21 37 37 22 23 23 7 19 19 24 38 38 25 39 39 26 40 40 26 41 41 25 42 42 89.6618 118.7189 93.5446 125.5852 121.9557 122.4699 113.1836 104.0302 118.3302 111.1072 88.6542 115.2957 116.7874 104.904 108.8169 109.2221 112.264 111.0399 110.3973 106.5709 115.5211 106.8921 112.2471 108.4127 106.9014 120.232 118.0137 108.286 83.6129 111.9956 113.0965 131.5934 135.9243 92.3363 111.9674 110.4733 109.2091 108.5314 107.9922 108.5778 111.4601 111.3827 107.7205 108.6402 109.0627 108.5056 128.7248 113.4991 117.7748 123.2836 123.0851 113.5726 112.1401 113.2881 104.5456 114.0721 108.4595 103.3577 120.5921 121.2636 118.1399 127.4405 114.9004 117.6083 121.2029 119.3204 119.4767 120.971 119.2177 119.8108 120.0133 119.7798 120.2068 120.2808 119.7643 119.9547 119.3916 120.3524 120.2561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 11 11 11 10 10 10 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 1 1 1 8 8 8 28 28 28 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 8 8 11 11 29 29 9 9 10 10 30 30 5 5 5 9 9 9 18 18 21 21 37 37 18 18 20 20 37 37 19 19 23 23 19 19 22 22 20 20 38 38 20 20 39 39 22 22 40 40 23 23 41 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 10 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 13 28 12 15 16 1 13 28 1 13 28 11 17 29 11 17 29 2 13 2 13 10 14 30 10 14 30 5 19 5 19 9 14 30 9 14 30 9 14 30 8 17 29 8 17 29 8 17 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 4 3 4 3 4 2 8 2 8 2 8 20 21 37 20 21 37 22 23 22 23 22 23 6 7 6 7 6 7 24 38 24 38 25 39 25 39 26 40 26 40 26 41 26 41 25 42 25 42 24 42 24 34.5473 130.7024 -90.1028 -35.8501 84.4743 -154.9446 -26.1098 -145.018 95.8047 108.2169 -10.6914 -129.8687 -0.6779 -126.113 115.0926 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 360.25669999999974 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0.36141 0.37009 0.38253 0.39999 0.40347 0.41207 0.42263 0.43593 0.44699 0.46754 0.48730 0.48949 0.51384 0.52806 0.53011 0.53717 0.54254 0.54834 0.55349 0.55954 0.56521 0.56926 0.57516 0.58033 0.58379 0.59100 0.60174 0.60904 0.61056 0.61410 0.61618 0.62254 0.62770 0.63084 0.64064 0.65805 0.66859 0.67320 0.67776 0.68530 0.68534 0.69003 0.69553 0.70239 0.70875 0.72644 0.73238 0.74281 0.74983 0.76221 0.77010 0.77858 0.78822 0.78905 0.80905 0.81333 0.81968 0.82199 0.82911 0.83268 0.84049 0.84472 0.84561 0.85421 0.86005 0.86632 0.86791 0.87540 0.88359 0.89067 0.89506 0.90152 0.90193 0.91152 0.91287 0.92176 0.92830 0.93762 0.94525 0.95282 0.96083 0.96434 0.96775 0.97476 0.98349 0.98722 0.99195 1.00837 1.01559 1.01974 1.02139 1.03920 1.05171 1.06785 1.07885 1.08719 1.09464 1.10389 1.11517 1.11595 1.12636 1.12796 1.14524 1.15538 1.15977 1.16301 1.18140 1.18239 1.19595 1.21549 1.22732 1.24523 1.25257 1.26221 1.28449 1.29620 1.32490 1.34408 1.35128 1.35831 1.37511 1.39473 1.41106 1.41639 1.42382 1.42962 1.43724 1.44997 1.45222 1.47072 1.47493 1.49253 1.50486 1.51580 1.52644 1.56047 1.56332 1.58539 1.60649 1.60941 1.62849 1.64485 1.65432 1.68004 1.69078 1.70017 1.71928 1.73339 1.74307 1.75668 1.76101 1.76805 1.77072 1.78694 1.78976 1.80061 1.80990 1.81213 1.82536 1.83665 1.83806 1.84929 1.85742 1.86780 1.87159 1.87497 1.87862 1.88684 1.88924 1.89732 1.91016 1.91429 1.92183 1.92985 1.93229 1.93651 1.93780 1.95449 1.96023 1.96842 1.97542 1.98670 1.99515 2.00019 2.00127 2.00358 2.01327 2.01762 2.02595 2.03153 2.03925 2.04779 2.06391 2.07016 2.07593 2.09099 2.09734 2.10314 2.11431 2.11729 2.13835 2.14386 2.14986 2.16179 2.16946 2.18086 2.19420 2.20654 2.22325 2.23463 2.26059 2.28332 2.29504 2.29872 2.32030 2.32730 2.33041 2.34151 2.36000 2.36844 2.38159 2.38867 2.39525 2.41030 2.42028 2.44331 2.44753 2.45374 2.45824 2.46937 2.47557 2.49891 2.50318 2.51437 2.51919 2.52602 2.53608 2.54704 2.55038 2.56161 2.57270 2.58533 2.59349 2.60507 2.61395 2.63035 2.64261 2.65650 2.65756 2.66392 2.68086 2.69389 2.70093 2.71263 2.72672 2.73239 2.74465 2.75461 2.75855 2.76649 2.77347 2.78703 2.79679 2.80760 2.82628 2.84934 2.85369 2.87346 2.88388 2.90092 2.90548 2.91158 2.92406 2.92903 2.96205 2.96770 2.98015 3.00406 3.02813 3.04619 3.05941 3.07146 3.07334 3.10312 3.15227 3.17565 3.19901 3.20914 3.21488 3.22898 3.24548 3.25580 3.26054 3.33089 3.35481 3.40915 3.42290 3.43058 3.43923 3.46194 3.46921 3.48833 3.49829 3.51722 3.54580 3.90317 3.91813 3.97687 3.97874 4.10730 4.14573 4.15489 4.17388 4.18408 4.20946 4.24679 4.28023 4.31158 4.38189 4.40941 4.42864 4.45642 4.48956 4.51638 4.54801 4.57762 4.61959 4.67852 4.73674 4.79247 4.85389 4.90963 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 39 40 41 42 S O O O O O O N N C C 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 H H 0.015248 -0.532506 -0.654720 -0.648339 -0.576952 -0.641044 -0.615851 -0.426488 -0.521506 -0.065095 -0.127469 0.018712 -0.033184 0.561021 -0.299578 -0.315091 0.527267 0.570804 -0.353993 0.182706 0.546063 -0.160555 -0.098953 -0.104685 -0.119301 -0.107272 0.297253 0.147720 0.106998 0.151798 0.111300 0.109504 0.121228 0.108064 0.111774 0.129903 0.138755 0.087719 0.081556 0.092754 0.092224 0.092209 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.4424 9.3290 1.6688 14.8575 -324.3153 -174.4187 -201.5972 -32.5344 44.1505 1.8407 -90.8715 59.0250 31.8466 -32.5344 44.1505 1.8407 751.5176 -121.8134 9.7713 98.8873 175.8320 -93.0364 3.7382 -26.9916 -14.0325 -69.7531 -19953.7594 -1558.8558 -1656.1984 -1629.4350 1397.6211 -496.5886 109.0731 488.4479 110.7811 -2960.7176 -3361.0740 -508.5122 134.6242 114.5359 -242.6592 0 -1616.8104006 4.163E-9 1.693E-6 -67.5607667,43.8836266,23.6771401,-24.1884928,32.8248057,1.3685157 C01 [X(C17H16N2O6S1)] 3.763684 4.7705732 0.7648049 -0.000000590 -0.000000310 0.000001809 0.000001266 -0.000000939 -0.000003256 0.000000753 -0.000002927 -0.000001614 0.000001043 -0.000004960 -0.000001562 0.000000173 -0.000001170 -0.000000275 -0.000000052 0.000003530 -0.000000709 0.000000247 0.000004507 -0.000001859 0.000000627 -0.000002398 -0.000000878 0.000000038 0.000000061 -0.000000232 -0.000000114 -0.000002164 0.000000770 -0.000000296 -0.000001302 0.000001062 0.000000502 -0.000001843 -0.000000739 0.000000292 -0.000001571 -0.000000349 0.000000729 -0.000001629 -0.000001797 -0.000000510 -0.000002798 0.000002231 -0.000000374 0.000000230 0.000000951 0.000000916 -0.000003414 -0.000001105 0.000000096 0.000000138 -0.000000088 -0.000000207 0.000002032 0.000000134 -0.000000223 0.000002174 -0.000000098 -0.000000135 0.000003511 -0.000000939 -0.000000742 0.000002526 0.000001294 0.000000387 0.000001708 -0.000001573 -0.000000711 0.000002619 0.000001134 0.000000500 0.000001845 -0.000001703 -0.000000125 0.000002289 -0.000000363 -0.000000072 0.000001298 -0.000000188 -0.000000206 -0.000003269 0.000001563 0.000000675 -0.000000817 -0.000001676 0.000000435 -0.000002629 -0.000000448 -0.000000396 -0.000003876 0.000002258 -0.000001004 -0.000002313 0.000003498 -0.000000294 -0.000003277 0.000001790 -0.000000860 0.000000644 0.000002230 -0.000000215 0.000001367 0.000000229 -0.000000098 -0.000000288 0.000000376 -0.000000760 0.000002320 0.000001450 -0.000001178 0.000002813 0.000002495 0.000000774 0.000001385 -0.000002628 -0.000001102 0.000002996 0.000002222 0.000000879 0.000001549 -0.000002919 -0.000000068 0.000002351 -0.000000497 360.25669999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5087,1.7242,-.5521;-1.3503,-2.2423,.3798;-6.1598,-1.3552,.1884;-5.1097,-1.1853,2.1888;2.0376,.5242,1.7237;1.1903,.0258,-2.34;3.3514,-.611,-2.4046;-2.7124,-.3954,.9708;.3806,.4658,.1488;-2.0236,.9034,1.0194;-4.2133,.9072,-.4396;-3.9412,-.5125,.1777;-.6604,.1371,1.0668;-1.5451,-1.103,.7544;-5.1178,1.7685,.4567;-4.8097,.7904,-1.8441;-5.1895,-1.0764,.9442;1.6799,.5898,.5448;2.653,.8862,-.6154;4.0921,.8939,-.1627;2.3829,-.0064,-1.9083;4.86,2.0605,-.2499;4.7036,-.2652,.3408;6.2001,2.0778,.1509;6.0366,-.2542,.7462;6.7932,.9194,.6523;.2758,.3514,-.8728;-2.267,1.5286,1.881;-3.7272,-1.2105,-.6401;-.2361,.1184,2.0739;-4.737,1.8341,1.4795;-5.2044,2.7804,.0527;-6.1159,1.3221,.4958;-5.0358,1.7746,-2.2662;-4.131,.2662,-2.5233;-5.7356,.2142,-1.7656;2.3871,1.8995,-.9465;4.4054,2.9697,-.637;4.1264,-1.1816,.4094;6.7752,2.9963,.0722;6.4899,-1.1624,1.1346;7.8329,.9271,.967; Gaussian 16 GINC-MILES GMALLOCI remark line goes here 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 0 0 0 0 360.25669999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;8;9;2;3;4;5;6;7;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5087,1.7242,-.5521;-1.3503,-2.2423,.3798;-6.1598,-1.3552,.1884;-5.1097,-1.1853,2.1888;2.0376,.5242,1.7237;1.1903,.0258,-2.34;3.3514,-.611,-2.4046;-2.7124,-.3954,.9708;.3806,.4658,.1488;-2.0236,.9034,1.0194;-4.2133,.9072,-.4396;-3.9412,-.5125,.1777;-.6604,.1371,1.0668;-1.5451,-1.103,.7544;-5.1178,1.7685,.4567;-4.8097,.7904,-1.8441;-5.1895,-1.0764,.9442;1.6799,.5898,.5448;2.653,.8862,-.6154;4.0921,.8939,-.1627;2.3829,-.0064,-1.9083;4.86,2.0605,-.2499;4.7036,-.2652,.3408;6.2001,2.0778,.1509;6.0366,-.2542,.7462;6.7932,.9194,.6523;.2758,.3514,-.8728;-2.267,1.5286,1.881;-3.7272,-1.2105,-.6401;-.2361,.1184,2.0739;-4.737,1.8341,1.4795;-5.2044,2.7804,.0527;-6.1159,1.3221,.4958;-5.0358,1.7746,-2.2662;-4.131,.2662,-2.5233;-5.7356,.2142,-1.7656;2.3871,1.8995,-.9465;4.4054,2.9697,-.637;4.1264,-1.1816,.4094;6.7752,2.9963,.0722;6.4899,-1.1624,1.1346;7.8329,.9271,.967; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -2 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 R41 R42 R43 R44 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 22 22 23 23 24 24 25 25 26 10 11 14 17 17 18 21 21 10 12 14 13 18 27 13 28 12 15 16 17 29 14 30 31 32 33 34 35 36 19 20 21 37 22 23 24 38 25 39 26 40 26 41 42 1.8381 1.8936 1.215 1.2611 1.2519 1.2337 1.2687 1.245 1.471 1.4671 1.382 1.4263 1.364 1.0333 1.5646 1.092 1.5718 1.5374 1.5303 1.5696 1.0963 1.5551 1.093 1.0933 1.093 1.094 1.0945 1.094 1.0934 1.543 1.5087 1.5941 1.0986 1.3994 1.4039 1.3989 1.0877 1.3933 1.0853 1.3946 1.0866 1.3995 1.0867 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 A79 10 10 10 12 13 13 18 1 1 1 8 8 13 1 1 1 12 12 15 8 8 8 11 11 17 9 9 9 10 10 14 2 2 8 11 11 11 31 31 32 11 11 11 34 34 35 3 3 4 5 5 9 18 18 18 20 20 21 19 19 22 6 6 7 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 14 14 18 27 27 8 13 28 13 28 28 12 15 16 15 16 16 11 17 29 17 29 29 10 14 30 14 30 30 8 13 13 31 32 33 32 33 33 34 35 36 35 36 36 4 12 12 9 19 19 20 21 37 21 37 37 22 23 23 7 19 19 24 38 38 25 39 39 26 40 40 26 41 41 25 42 42 89.6618 118.7189 93.5446 125.5852 121.9557 122.4699 113.1836 104.0302 118.3302 111.1072 88.6542 115.2957 116.7874 104.904 108.8169 109.2221 112.264 111.0399 110.3973 106.5709 115.5211 106.8921 112.2471 108.4127 106.9014 120.232 118.0137 108.286 83.6129 111.9956 113.0965 131.5934 135.9243 92.3363 111.9674 110.4733 109.2091 108.5314 107.9922 108.5778 111.4601 111.3827 107.7205 108.6402 109.0627 108.5056 128.7248 113.4991 117.7748 123.2836 123.0851 113.5726 112.1401 113.2881 104.5456 114.0721 108.4595 103.3577 120.5921 121.2636 118.1399 127.4405 114.9004 117.6083 121.2029 119.3204 119.4767 120.971 119.2177 119.8108 120.0133 119.7798 120.2068 120.2808 119.7643 119.9547 119.3916 120.3524 120.2561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 11 10 10 10 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 18 18 18 27 27 27 13 13 27 27 1 1 1 8 8 8 28 28 28 1 1 1 15 15 15 16 16 16 1 1 1 12 12 12 16 16 16 1 1 1 12 12 12 15 15 15 8 8 11 11 29 29 9 9 10 10 30 30 5 5 5 9 9 9 18 18 21 21 37 37 18 18 20 20 37 37 19 19 23 23 19 19 22 22 20 20 38 38 20 20 39 39 22 22 40 40 23 23 41 41 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 13 13 13 13 13 13 18 18 18 18 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 13 28 12 15 16 1 13 28 1 13 28 11 17 29 11 17 29 2 13 2 13 10 14 30 10 14 30 5 19 5 19 9 14 30 9 14 30 9 14 30 8 17 29 8 17 29 8 17 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 4 3 4 3 4 2 8 2 8 2 8 20 21 37 20 21 37 22 23 22 23 22 23 6 7 6 7 6 7 24 38 24 38 25 39 25 39 26 40 26 40 26 41 26 41 25 42 25 42 24 42 24 42 34.5473 130.7024 -90.1028 -35.8501 84.4743 -154.9446 -26.1098 -145.018 95.8047 108.2169 -10.6914 -129.8687 -0.6779 -126.113 115.0926 -119.281 115.2839 -3.5105 -165.2922 10.7633 -35.775 140.2805 136.0553 -124.4942 5.5799 -62.6982 36.7523 166.8265 -5.3506 177.3626 -168.1891 14.5241 23.0944 -95.7074 151.9278 128.3326 9.5309 -102.8339 -113.8323 127.3659 15.0011 26.4027 153.8032 -88.3421 -91.6071 35.7934 153.6481 144.2689 -88.3306 29.5241 -62.5582 58.5336 177.8877 53.1072 174.1991 -66.4469 177.5875 -61.3207 58.0334 -66.8595 54.6568 173.5351 177.9289 -60.5548 58.3235 52.7502 174.2665 -66.8551 -169.677 10.6984 67.8604 -111.7642 -50.8877 129.4877 44.6494 -131.1093 165.6023 -10.1563 -83.176 101.0654 7.852 138.7369 -109.4531 -174.855 -43.9702 67.8398 -116.9416 63.8351 112.5735 -66.6498 -2.0016 178.7751 53.2479 -129.1508 -176.8359 0.7654 -59.2864 118.315 -179.2075 0.7641 0.0395 -179.9888 179.4255 -0.3233 0.1838 -179.565 -0.2016 179.9359 179.8268 -0.0357 -0.246 179.8954 179.5014 -0.3572 0.1398 -179.8769 -179.9983 -0.0149 0.0808 -179.9026 179.9391 -0.0443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00119 0.00193 0.00223 0.00285 0.00329 0.00407 0.00474 0.00579 0.00832 0.01350 0.01525 0.01683 0.01730 0.01751 0.02093 0.02344 0.02460 0.02599 0.02649 0.02770 0.02887 0.03191 0.03462 0.03633 0.03969 0.04132 0.04189 0.04406 0.04520 0.04533 0.04707 0.04770 0.04873 0.04979 0.05078 0.05498 0.05682 0.06007 0.06343 0.06528 0.07278 0.07496 0.08161 0.08345 0.09273 0.10803 0.10949 0.11399 0.11771 0.11907 0.11939 0.12258 0.12310 0.12583 0.12827 0.13239 0.14457 0.14578 0.14601 0.15113 0.15581 0.15743 0.16986 0.17271 0.17980 0.18079 0.18706 0.19114 0.19257 0.19400 0.19531 0.19813 0.20397 0.21027 0.21373 0.22157 0.22840 0.24941 0.25540 0.26753 0.27787 0.28797 0.29814 0.30278 0.30455 0.32201 0.32433 0.33021 0.33540 0.33811 0.33898 0.33984 0.34056 0.34095 0.34173 0.34223 0.34579 0.34700 0.34838 0.35504 0.35792 0.35823 0.36035 0.36304 0.37462 0.39400 0.41385 0.41833 0.46746 0.47045 0.47212 0.50825 0.55394 0.57931 0.70083 0.75909 0.76827 0.78822 0.83988 Angle between quadratic step and forces= 79.54 degrees. 1 2 0.00001452 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 R41 R42 R43 R44 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.47346 3.57844 2.29608 2.38314 2.36579 2.33138 2.39749 2.35269 2.77970 2.77251 2.61159 2.69536 2.57758 1.95259 2.95664 2.06356 2.97025 2.90519 2.89193 2.96614 2.07162 2.93875 2.06543 2.06612 2.06554 2.06740 2.06830 2.06734 2.06625 2.91590 2.85096 3.01242 2.07610 2.64450 2.65290 2.64349 2.05539 2.63301 2.05083 2.63535 2.05336 2.64470 2.05365 2.05288 1.56489 2.07204 1.63266 2.19188 2.12853 2.13750 1.97543 1.81567 2.06525 1.93919 1.54731 2.01229 2.03833 1.83092 1.89921 1.90629 1.95938 1.93801 1.92680 1.86001 2.01622 1.86562 1.95908 1.89216 1.86578 2.09844 2.05973 1.88995 1.45932 1.95469 1.97391 2.29674 2.37233 1.61157 1.95420 1.92812 1.90606 1.89423 1.88482 1.89504 1.94535 1.94400 1.88008 1.89613 1.90350 1.89378 2.24667 1.98093 2.05556 2.15170 2.14824 1.98221 1.95721 1.97725 1.82467 1.99093 1.89298 1.80393 2.10473 2.11645 2.06193 2.22426 2.00539 2.05265 2.11539 2.08253 2.08526 2.11134 2.08074 2.09109 2.09463 2.09055 2.09800 2.09930 2.09028 2.09360 2.08378 2.10054 2.09886 0.60296 2.28119 -1.57259 -0.62570 1.47435 -2.70429 -0.45570 -2.53104 1.67211 1.88874 -0.18660 -2.26664 -0.01183 -2.20109 2.00874 -2.08185 2.01208 -0.06127 -2.88489 0.18786 -0.62439 2.44836 2.37461 -2.17283 0.09739 -1.09429 0.64145 2.91167 -0.09339 3.09556 -2.93545 0.25349 0.40307 -1.67041 2.65164 2.23983 0.16634 -1.79479 -1.98675 2.22296 0.26182 0.46081 2.68437 -1.54186 -1.59885 0.62471 2.68166 2.51797 -1.54166 0.51529 -1.09185 1.02160 3.10473 0.92690 3.04035 -1.15972 3.09949 -1.07025 1.01287 -1.16692 0.95394 3.02876 3.10544 -1.05688 1.01794 0.92066 3.04152 -1.16684 -2.96142 0.18672 1.18439 -1.95065 -0.88816 2.25999 0.77928 -2.28829 2.89031 -0.17726 -1.45169 1.76392 0.13704 2.42142 -1.91032 -3.05180 -0.76742 1.18403 -2.04102 1.11413 1.96478 -1.16326 -0.03493 3.12021 0.92935 -2.25411 -3.08637 0.01336 -1.03474 2.06499 -3.12776 0.01334 0.00069 -3.14140 3.13157 -0.00564 0.00321 -3.13400 -0.00352 3.14047 3.13857 -0.00062 -0.00429 3.13977 3.13289 -0.00623 0.00244 -3.13944 -3.14156 -0.00026 0.00141 -3.13989 3.14053 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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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0.0810429 0.0792239 1 -1616.81040056 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 2.59D+02 4.56D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 5.38D+01 1.43D+00. 126 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 3.85D-01 6.36D-02. 126 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 2.04D-03 4.35D-03. 126 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 5.17D-06 1.51D-04. 109 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 6.50D-09 5.83D-06. 39 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 6.97D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 7.82D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 781 with 129 vectors. Isotropic polarizability for W= 0.000000 287.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O O O O N N C C 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 H H 0.015249 -0.532505 -0.654719 -0.648339 -0.576952 -0.641044 -0.615851 -0.426489 -0.521506 -0.065094 -0.127468 0.018712 -0.033184 0.561020 -0.299579 -0.315091 0.527267 0.570805 -0.353993 0.182706 0.546063 -0.160556 -0.098952 -0.104685 -0.119301 -0.107272 0.297253 0.147720 0.106998 0.151798 0.111300 0.109504 0.121228 0.108064 0.111774 0.129903 0.138755 0.087720 0.081556 0.092754 0.092224 0.092209 -2.00000 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 25 26 S O O O O O O N N C C C C C C C C C C C C C C C C C 0.015249 -0.532505 -0.654719 -0.648339 -0.576952 -0.641044 -0.615851 -0.426489 -0.224253 0.082626 -0.127468 0.125710 0.118614 0.561020 0.042454 0.034650 0.527267 0.570805 -0.215238 0.182706 0.546063 -0.072836 -0.017396 -0.011932 -0.027078 -0.015063 -2.00000 369.208 8.713 264.062 31.092 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