Gaussian 16 GINC-DIZZY GMALLOCI sulfisoxazoleopt 6-31G** ES64L-G16RevA.03 26-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (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 254.20099999999985 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;5;6;7;2;3;4;1;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.322,1.132,-.3603;-2.6489,1.1014,.3719;.2935,1.7216,-1.6936;-.0019,1.9723,.7862;-.7014,-.254,-.3665;-4.0139,.9303,.5675;5.7212,-1.2182,.4665;1.9072,.4418,-.1174;-2.0951,-.068,-.0642;-3.0876,-1.019,-.1599;-4.2525,-.3437,.2434;2.6807,.0677,-1.2163;2.4002,.2642,1.1754;-2.9543,-2.422,-.5874;3.9471,-.484,-1.0224;3.6667,-.2873,1.3691;4.4401,-.6615,.2702;-5.623,-.8738,.3375;5.8312,-2.2197,.5368;6.5285,-.6153,.5368;2.2955,.2065,-2.2265;1.7958,.5563,2.0342;-2.8932,-3.0651,.2905;-3.8215,-2.7038,-1.1846;-2.0495,-2.5355,-1.1846;4.5515,-.7764,-1.881;4.0521,-.4259,2.3792;-5.8999,-.9809,1.3863;-6.3129,-.1864,-.1521;-5.6707,-1.8465,-.1521; g16 Output=mol.log NProcShared=16 Mem=8Gb 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 sulfisoxazole 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 1 1 1 1 2 2 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 18 3 4 5 8 6 9 9 11 17 19 20 12 13 10 11 14 18 15 21 16 22 23 24 25 17 26 17 27 28 29 30 1.4581 1.4579 1.7229 1.7459 1.3895 1.3654 1.4382 1.3361 1.4106 1.01 1.01 1.3949 1.395 1.3779 1.4056 1.4727 1.4725 1.3949 1.09 1.3949 1.09 1.09 1.09 1.09 1.3948 1.09 1.3949 1.09 1.09 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 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 3 3 3 4 4 5 6 1 2 17 17 19 1 1 12 2 2 5 9 9 11 6 6 10 8 8 15 8 8 16 10 10 10 23 23 24 12 12 17 13 13 17 7 7 15 11 11 11 28 28 29 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 8 5 8 8 9 9 11 19 20 20 12 13 13 5 10 10 11 14 14 10 18 18 15 21 21 16 22 22 23 24 25 24 25 25 17 26 26 17 27 27 15 16 16 28 29 30 29 30 30 118.7952 108.0825 107.7468 109.5441 108.6728 102.8147 109.751 118.0881 104.9931 120.0 120.0002 119.9999 119.9922 120.0097 119.9981 124.8158 108.7315 126.4526 104.2078 127.768 128.0242 112.3165 119.6042 128.0793 119.9994 120.0017 119.999 119.9946 120.0055 119.9999 109.4711 109.471 109.4713 109.4713 109.4711 109.4715 120.0041 120.0028 119.9931 120.0056 119.9964 119.998 120.0147 119.987 119.9983 109.4711 109.4713 109.4711 109.4712 109.4714 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 3 3 4 4 5 5 9 6 6 1 1 2 2 19 19 20 20 1 1 13 13 1 1 12 12 2 2 5 5 9 9 14 14 9 9 9 11 11 11 6 6 6 10 10 10 8 8 21 21 8 8 22 22 12 12 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 2 2 2 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 8 8 8 8 8 8 6 9 9 9 9 11 11 17 17 17 17 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 12 13 12 13 12 13 11 5 10 2 10 10 18 15 16 15 16 15 21 15 21 16 22 16 22 11 14 11 14 6 18 6 18 23 24 25 23 24 25 28 29 30 28 29 30 17 26 17 26 17 27 17 27 7 16 7 16 7 15 7 15 -88.2799 42.533 157.9474 -24.0227 155.9885 -153.9642 26.0469 89.9949 -89.9939 -0.0012 -179.9411 -0.0046 -7.5536 172.5213 0.0067 179.9617 -88.4017 91.6581 91.5985 -88.3417 -179.9869 0.0133 0.0019 -179.9978 179.9978 -0.002 0.0089 -179.9908 0.0082 -179.9816 179.9433 -0.0465 -0.0094 -179.9598 179.9804 0.0301 98.2336 -141.7665 -21.7662 -81.7539 38.246 158.2462 -71.5814 48.4186 168.4186 108.3658 -131.6342 -11.6342 -0.0065 179.9935 179.9932 -0.0067 -0.0152 179.985 179.9846 -0.0153 -179.9399 0.0003 0.06 -179.9998 179.9508 0.0106 -0.0493 -179.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 45 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00073 0.00158 0.00305 0.00776 0.01115 0.01254 0.01379 0.01690 0.01740 0.02027 0.02137 0.02153 0.02158 0.02163 0.02172 0.02189 0.02231 0.02293 0.03240 0.04408 0.07194 0.07385 0.07457 0.07479 0.12189 0.12227 0.14436 0.14993 0.15494 0.15865 0.15904 0.15973 0.16011 0.16046 0.16053 0.16115 0.16166 0.16323 0.17126 0.18174 0.19726 0.21423 0.22029 0.22406 0.23684 0.24900 0.24979 0.25227 0.25325 0.27293 0.27845 0.30171 0.31808 0.34183 0.34782 0.34786 0.34809 0.34815 0.34819 0.34824 0.34828 0.34861 0.34963 0.35747 0.36306 0.36778 0.40186 0.42124 0.43020 0.43581 0.44578 0.45180 0.45913 0.46000 0.46432 0.46743 0.48062 0.48529 0.51663 0.55712 0.56775 0.84922 0.87420 -1.33366381e-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 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 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 2.81922 2.81958 3.05367 3.38087 2.70186 2.58416 2.55647 2.49837 2.62067 1.91093 1.91093 2.64070 2.64157 2.62460 2.67791 2.83047 2.83269 2.62717 2.04974 2.62652 2.04992 2.07461 2.07402 2.06636 2.66387 2.05326 2.66465 2.05334 2.07016 2.06461 2.07019 1.99521 1.98583 1.86115 1.98290 1.86220 1.74974 1.90897 2.10251 1.82251 2.02144 2.02176 1.95723 2.09618 2.09735 2.08962 2.13735 1.89846 2.24737 1.81693 2.22117 2.24508 1.97792 2.08290 2.22237 2.09881 2.08750 2.09678 2.09882 2.08938 2.09489 1.96284 1.96041 1.91924 1.86390 1.87610 1.87712 2.10559 2.09295 2.08464 2.10550 2.09300 2.08467 2.10736 2.10700 2.06797 1.93702 1.93082 1.93667 1.89363 1.87020 1.89362 -1.14697 1.17668 -3.12669 -0.45322 2.67853 -2.59245 0.53930 1.62019 -1.53125 0.00035 3.14156 -0.00017 -0.00693 3.13482 -0.00042 -3.14109 0.41763 -2.76893 2.76312 -0.42344 3.14120 0.01383 0.00941 -3.11796 3.14117 -0.01499 -0.01024 3.11679 -0.00008 3.14152 3.14137 -0.00021 0.00033 3.14091 -3.14128 -0.00069 2.05072 -2.12911 -0.03934 -1.09086 1.01249 3.10227 -2.09879 0.00421 2.10697 1.04386 -3.13632 -1.03356 -0.00069 -3.13765 3.12660 -0.01036 0.00235 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2.81922 2.81958 3.05367 3.38087 2.70186 2.58416 2.55647 2.49837 2.62067 1.91093 1.91093 2.64070 2.64156 2.62460 2.67791 2.83047 2.83269 2.62717 2.04974 2.62652 2.04992 2.07461 2.07402 2.06636 2.66387 2.05326 2.66465 2.05334 2.07016 2.06461 2.07019 1.99521 1.98583 1.86115 1.98290 1.86220 1.74974 1.90897 2.10251 1.82251 2.02144 2.02177 1.95723 2.09618 2.09735 2.08962 2.13735 1.89846 2.24738 1.81693 2.22117 2.24508 1.97792 2.08290 2.22237 2.09881 2.08751 2.09678 2.09882 2.08938 2.09489 1.96284 1.96041 1.91924 1.86390 1.87610 1.87713 2.10559 2.09295 2.08464 2.10550 2.09300 2.08467 2.10736 2.10700 2.06797 1.93702 1.93082 1.93667 1.89363 1.87020 1.89362 -1.14697 1.17668 -3.12669 -0.45326 2.67848 -2.59249 0.53925 1.62014 -1.53130 0.00036 3.14156 -0.00017 -0.00695 3.13481 -0.00042 -3.14109 0.41762 -2.76894 2.76312 -0.42344 3.14120 0.01383 0.00941 -3.11796 3.14117 -0.01499 -0.01024 3.11679 -0.00008 3.14152 3.14137 -0.00022 0.00032 3.14091 -3.14127 -0.00069 2.05073 -2.12911 -0.03933 -1.09086 1.01249 3.10226 -2.09879 0.00421 2.10698 1.04386 -3.13632 -1.03356 -0.00069 -3.13765 3.12660 -0.01036 0.00235 3.13910 -3.12463 0.01212 3.09053 -0.00708 -0.05567 3.12990 -3.09137 0.00625 0.05504 -3.13052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000148 0.000039 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.055423e-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 1 1 1 1 2 2 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 18 3 4 5 8 6 9 9 11 17 19 20 12 13 10 11 14 18 15 21 16 22 23 24 25 17 26 17 27 28 29 30 1.4919 1.4921 1.6159 1.7891 1.4298 1.3675 1.3528 1.3221 1.3868 1.0112 1.0112 1.3974 1.3979 1.3889 1.4171 1.4978 1.499 1.3902 1.0847 1.3899 1.0848 1.0978 1.0975 1.0935 1.4097 1.0865 1.4101 1.0866 1.0955 1.0925 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 6 1 2 17 17 19 1 1 12 2 2 5 9 9 11 6 6 10 8 8 15 8 8 16 10 10 10 23 23 24 12 12 17 13 13 17 7 7 15 11 11 11 28 28 29 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 8 5 8 8 9 9 11 19 20 20 12 13 13 5 10 10 11 14 14 10 18 18 15 21 21 16 22 22 23 24 25 24 25 25 17 26 26 17 27 27 15 16 16 28 29 30 29 30 30 114.3172 113.78 106.6358 113.6118 106.6961 100.253 109.3758 120.4647 104.4219 115.8199 115.8386 112.1412 120.1023 120.1691 119.7262 122.4614 108.7735 128.7651 104.1024 127.2638 128.6338 113.3264 119.3412 127.3324 120.2529 119.6052 120.1369 120.2534 119.7127 120.0286 112.4625 112.3233 109.9642 106.7935 107.4924 107.5513 120.6415 119.9169 119.441 120.6363 119.9201 119.443 120.743 120.7223 118.486 110.9832 110.6279 110.9631 108.4969 107.1544 108.4967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 3 3 4 4 5 5 9 6 6 1 1 2 2 19 19 20 20 1 1 13 13 1 1 12 12 2 2 5 5 9 9 14 14 9 9 9 11 11 11 6 6 6 10 10 10 8 8 21 21 8 8 22 22 12 12 26 26 13 13 27 1 1 1 1 1 1 1 1 1 2 2 2 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 8 8 8 8 8 8 6 9 9 9 9 11 11 17 17 17 17 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 9 9 12 13 12 13 12 13 11 5 10 2 10 10 18 15 16 15 16 15 21 15 21 16 22 16 22 11 14 11 14 6 18 6 18 23 24 25 23 24 25 28 29 30 28 29 30 17 26 17 26 17 27 17 27 7 16 7 16 7 15 7 -65.7164 67.419 -179.1463 -25.9674 153.4684 -148.5363 30.8996 92.8301 -87.7341 0.0203 179.9981 -0.0095 -0.3973 179.612 -0.0239 -179.9713 23.9283 -158.6482 158.3151 -24.2614 179.9773 0.7921 0.539 -178.6462 179.9756 -0.8588 -0.5865 178.5791 -0.0045 179.9959 179.9872 -0.0123 0.0187 179.9609 -179.9818 -0.0395 117.4978 -121.9891 -2.2539 -62.5016 58.0115 177.7467 -120.2521 0.2411 120.7206 59.8087 -179.6981 -59.2186 -0.0396 -179.7743 179.1412 -0.5935 0.1347 179.8572 -179.0282 0.6942 177.0743 -0.4058 -3.1897 179.3302 -177.1224 0.3582 3.1538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.20099999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;5;6;7;2;3;4;1;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.322,1.132,-.3603;-2.6489,1.1014,.3719;.2935,1.7216,-1.6936;-.0019,1.9723,.7862;-.7014,-.254,-.3665;-4.0139,.9303,.5675;5.7212,-1.2182,.4665;1.9072,.4418,-.1174;-2.0951,-.068,-.0642;-3.0876,-1.019,-.1599;-4.2525,-.3437,.2434;2.6807,.0677,-1.2163;2.4002,.2642,1.1754;-2.9543,-2.422,-.5874;3.9471,-.484,-1.0224;3.6667,-.2873,1.3691;4.4401,-.6615,.2702;-5.623,-.8738,.3375;5.8312,-2.2197,.5368;6.5285,-.6153,.5368;2.2955,.2065,-2.2265;1.7958,.5563,2.0342;-2.8932,-3.0651,.2905;-3.8215,-2.7038,-1.1846;-2.0495,-2.5355,-1.1846;4.5515,-.7764,-1.881;4.0521,-.4259,2.3792;-5.8999,-.9809,1.3863;-6.3129,-.1864,-.1521;-5.6707,-1.8465,-.1521; 0.000000 3.059951 0.000000 1.458125 3.648103 0.000000 1.457902 2.817219 2.509884 0.000000 1.722899 2.484975 2.579538 2.602773 0.000000 4.438640 1.389518 4.928734 4.150872 3.639722 0.000000 5.946293 8.686085 6.539754 6.560135 6.547775 9.969876 0.000000 1.745920 4.629528 2.593515 2.608368 2.711270 5.980564 4.200373 0.000000 2.714783 1.365421 3.400444 3.044255 1.438187 2.253318 7.918279 4.034988 0.000000 4.036376 2.229656 4.614646 4.400514 2.514331 2.277480 8.833290 5.204207 1.377903 0.000000 4.844398 2.162489 5.355702 4.870943 3.604211 1.336056 10.014450 6.220056 2.196589 1.405586 0.000000 2.725607 5.656461 2.943115 3.851474 3.502035 6.981668 3.705401 1.394932 4.914673 5.964074 7.097129 0.000000 2.725870 5.180726 3.846214 2.973074 3.502272 6.477184 3.705279 1.394963 4.674900 5.791854 6.745116 2.416096 0.000000 4.839073 3.664406 5.379712 5.469307 3.134418 3.700603 8.821799 5.661840 2.559937 1.472730 2.587447 6.192523 6.244502 0.000000 4.023827 6.925661 4.320182 4.989894 4.700176 8.240482 2.429672 2.416055 6.131834 7.107541 8.297914 1.394898 2.789808 7.181531 0.000000 4.023960 6.542912 4.979386 4.347895 4.700395 7.817719 2.429451 2.416011 5.941446 6.963749 7.999007 2.789716 1.394881 7.226512 2.415903 0.000000 4.535738 7.305620 5.170103 5.189848 5.196775 8.607690 1.410555 2.789818 6.570609 7.548447 8.698449 2.415968 2.416092 7.649313 1.394765 1.394903 0.000000 6.312938 3.570416 6.772477 6.316517 5.010181 2.428349 11.350160 7.657784 3.640983 2.587807 1.472457 8.500126 8.146708 3.220920 9.674094 9.365186 10.065564 0.000000 6.510808 9.108785 7.153689 7.187550 6.881532 10.336854 1.009996 4.786419 8.235175 9.026238 10.260972 4.269841 4.283666 8.859491 2.998964 3.018655 2.105805 11.534776 0.000000 6.509833 9.337995 7.022135 7.028758 7.295020 10.655100 1.010004 4.785544 8.661783 9.649713 10.788370 4.283109 4.268942 9.718576 3.018559 2.998334 2.105813 12.155843 1.749371 0.000000 2.869528 5.656868 2.566666 4.180043 3.557155 6.938264 4.584435 2.157428 4.901907 5.894993 7.019976 1.090002 3.403999 6.095612 2.157368 3.879718 3.403821 8.393124 5.101307 5.121382 0.000000 2.870025 4.776595 4.184626 2.606570 3.557531 6.003660 4.584224 2.157493 4.464560 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0.000000086 -0.000000140 -0.000000622 0.000000681 0.000000134 0.000000756 -0.000001166 -0.000000163 0.000000214 -0.000000633 0.000000103 -0.000000366 0.000000329 0.000000068 -0.000000354 0.000000896 -0.000000135 -0.000000429 0.000000940 -0.000000274 0.000000034 -0.000000797 0.000000197 0.000000623 -0.000000775 0.000000255 -0.000000324 0.000001091 -0.000000389 0.000000278 -0.000000946 0.000000358 0.000000698 -0.000000953 0.000000110 0.000000517 -0.000001018 0.000000063 -0.000000699 0.000001455 -0.000000046 0.000000595 -0.000001354 0.000000342 0.000000964 -0.000001397 -0.000000631 -0.000000214 -0.000000669 0.000000404 0.000000703 -0.000000663 0.000000526 -0.000000234 0.000001318 0.000000111 -0.000000562 0.000001309 0.000000200 -0.000000120 0.000000870 -0.000000472 0.000000068 -0.000001005 0.000000569 0.000000998 -0.000001010 0.000000317 -0.000000524 0.000001628 -0.000000116 -0.000000807 0.000001468 -0.000000105 -0.000000906 0.000001630 254.20099999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;5;6;7;2;3;4;1;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2444,1.1947,-.0885;-2.6705,1.2263,-.1591;.1747,1.9075,-1.3973;.1368,2.0862,1.1031;-.7028,-.112,-.007;-4.087,1.0333,-.1826;5.6167,-1.4362,.1724;1.8572,.4244,-.0102;-2.049,.0129,-.0522;-3.0168,-.9822,-.0039;-4.2425,-.2762,-.0889;2.5317,.089,-1.1872;2.4531,.1663,1.2277;-2.7942,-2.4589,.1119;3.7853,-.5093,-1.1299;3.7057,-.4326,1.2907;4.3937,-.7851,.1114;-5.6261,-.8531,-.0836;6.1975,-1.3604,-.6519;6.1448,-1.303,1.0243;2.0771,.3102,-2.1469;1.9394,.4478,2.1408;-3.2187,-2.876,1.0344;-3.2411,-3.0145,-.7224;-1.7224,-2.6757,.1159;4.3064,-.7645,-2.0485;4.1649,-.6286,2.2558;-5.8144,-1.4122,.8395;-6.3737,-.0608,-.1675;-5.7633,-1.5502,-.9174; Gaussian 16 GINC-DIZZY GMALLOCI sulfisoxazole 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 0 254.20099999999985 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;5;6;7;2;3;4;1;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2444,1.1947,-.0885;-2.6705,1.2263,-.1591;.1747,1.9075,-1.3973;.1368,2.0862,1.1031;-.7028,-.112,-.007;-4.087,1.0333,-.1826;5.6167,-1.4362,.1724;1.8572,.4244,-.0102;-2.049,.0129,-.0522;-3.0168,-.9822,-.0039;-4.2425,-.2762,-.0889;2.5317,.089,-1.1872;2.4531,.1663,1.2277;-2.7942,-2.4589,.1119;3.7853,-.5093,-1.1299;3.7057,-.4326,1.2907;4.3937,-.7851,.1114;-5.6261,-.8531,-.0836;6.1975,-1.3604,-.6519;6.1448,-1.303,1.0243;2.0771,.3102,-2.1469;1.9394,.4478,2.1408;-3.2187,-2.876,1.0344;-3.2411,-3.0145,-.7224;-1.7224,-2.6757,.1159;4.3064,-.7645,-2.0485;4.1649,-.6286,2.2558;-5.8144,-1.4122,.8395;-6.3737,-.0608,-.1675;-5.7633,-1.5502,-.9174; sulfisoxazole opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 18 3 4 5 8 6 9 9 11 17 19 20 12 13 10 11 14 18 15 21 16 22 23 24 25 17 26 17 27 28 29 30 1.4919 1.4921 1.6159 1.7891 1.4298 1.3675 1.3528 1.3221 1.3868 1.0112 1.0112 1.3974 1.3979 1.3889 1.4171 1.4978 1.499 1.3902 1.0847 1.3899 1.0848 1.0978 1.0975 1.0935 1.4097 1.0865 1.4101 1.0866 1.0955 1.0925 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 6 1 2 17 17 19 1 1 12 2 2 5 9 9 11 6 6 10 8 8 15 8 8 16 10 10 10 23 23 24 12 12 17 13 13 17 7 7 15 11 11 11 28 28 29 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 8 5 8 8 9 9 11 19 20 20 12 13 13 5 10 10 11 14 14 10 18 18 15 21 21 16 22 22 23 24 25 24 25 25 17 26 26 17 27 27 15 16 16 28 29 30 29 30 30 114.3172 113.78 106.6358 113.6118 106.6961 100.253 109.3758 120.4647 104.4219 115.8199 115.8386 112.1412 120.1023 120.1691 119.7262 122.4614 108.7735 128.7651 104.1024 127.2638 128.6338 113.3264 119.3412 127.3324 120.2529 119.6052 120.1369 120.2534 119.7127 120.0286 112.4625 112.3233 109.9642 106.7935 107.4924 107.5513 120.6415 119.9169 119.441 120.6363 119.9201 119.443 120.743 120.7223 118.486 110.9832 110.6279 110.9631 108.4969 107.1544 108.4967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 8 3 3 4 4 5 5 9 6 6 1 1 2 2 19 19 20 20 1 1 13 13 1 1 12 12 2 2 5 5 9 9 14 14 9 9 9 11 11 11 6 6 6 10 10 10 8 8 21 21 8 8 22 22 12 12 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 2 2 2 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 8 8 8 8 8 8 6 9 9 9 9 11 11 17 17 17 17 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 12 13 12 13 12 13 11 5 10 2 10 10 18 15 16 15 16 15 21 15 21 16 22 16 22 11 14 11 14 6 18 6 18 23 24 25 23 24 25 28 29 30 28 29 30 17 26 17 26 17 27 17 27 7 16 7 16 7 15 7 15 -65.7164 67.419 -179.1463 -25.9674 153.4684 -148.5363 30.8996 92.8301 -87.7341 0.0203 179.9981 -0.0095 -0.3973 179.612 -0.0239 -179.9713 23.9283 -158.6482 158.3151 -24.2614 179.9773 0.7921 0.539 -178.6462 179.9756 -0.8588 -0.5865 178.5791 -0.0045 179.9959 179.9872 -0.0123 0.0187 179.9609 -179.9818 -0.0395 117.4978 -121.9891 -2.2539 -62.5016 58.0115 177.7467 -120.2521 0.2411 120.7206 59.8087 -179.6981 -59.2186 -0.0396 -179.7743 179.1412 -0.5935 0.1347 179.8572 -179.0282 0.6942 177.0743 -0.4058 -3.1897 179.3302 -177.1224 0.3582 3.1538 -179.3655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00078 0.00134 0.00330 0.00662 0.00856 0.01128 0.01269 0.01363 0.01623 0.01749 0.01811 0.01934 0.02180 0.02248 0.02616 0.02764 0.02795 0.02837 0.04157 0.04695 0.05729 0.05748 0.05822 0.05976 0.11089 0.11312 0.11730 0.12060 0.12209 0.12331 0.12449 0.12540 0.13085 0.13438 0.14262 0.14551 0.14760 0.15092 0.15142 0.16580 0.17068 0.17244 0.17330 0.18316 0.18540 0.19448 0.19789 0.20390 0.21371 0.21927 0.25003 0.25928 0.28039 0.29497 0.31292 0.31393 0.31992 0.32570 0.33450 0.33468 0.34062 0.34339 0.34842 0.35021 0.35732 0.35891 0.36443 0.36630 0.37364 0.37971 0.41754 0.42120 0.44767 0.46105 0.46800 0.47160 0.47906 0.48515 0.50655 0.51002 0.51999 0.52515 0.54696 Angle between quadratic step and forces= 79.23 degrees. 1 2 0.00001849 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 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 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 2.81922 2.81958 3.05367 3.38087 2.70186 2.58416 2.55647 2.49837 2.62067 1.91093 1.91093 2.64070 2.64157 2.62460 2.67791 2.83047 2.83269 2.62717 2.04974 2.62652 2.04992 2.07461 2.07402 2.06636 2.66387 2.05326 2.66465 2.05334 2.07016 2.06461 2.07019 1.99521 1.98583 1.86115 1.98290 1.86220 1.74974 1.90897 2.10251 1.82251 2.02144 2.02176 1.95723 2.09618 2.09735 2.08962 2.13735 1.89846 2.24737 1.81693 2.22117 2.24508 1.97792 2.08290 2.22237 2.09881 2.08750 2.09678 2.09882 2.08938 2.09489 1.96284 1.96041 1.91924 1.86390 1.87610 1.87712 2.10559 2.09295 2.08464 2.10550 2.09300 2.08467 2.10736 2.10700 2.06797 1.93702 1.93082 1.93667 1.89363 1.87020 1.89362 -1.14697 1.17668 -3.12669 -0.45322 2.67853 -2.59245 0.53930 1.62019 -1.53125 0.00035 3.14156 -0.00017 -0.00693 3.13482 -0.00042 -3.14109 0.41763 -2.76893 2.76312 -0.42344 3.14120 0.01383 0.00941 -3.11796 3.14117 -0.01499 -0.01024 3.11679 -0.00008 3.14152 3.14137 -0.00021 0.00033 3.14091 -3.14128 -0.00069 2.05072 -2.12911 -0.03934 -1.09086 1.01249 3.10227 -2.09879 0.00421 2.10697 1.04386 -3.13632 -1.03356 -0.00069 -3.13765 3.12660 -0.01036 0.00235 3.13910 -3.12463 0.01212 3.09053 -0.00708 -0.05567 3.12990 -3.09137 0.00625 0.05504 -3.13052 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 2.81922 2.81958 3.05367 3.38087 2.70186 2.58416 2.55647 2.49837 2.62067 1.91093 1.91093 2.64070 2.64156 2.62460 2.67791 2.83047 2.83269 2.62717 2.04974 2.62652 2.04992 2.07461 2.07402 2.06636 2.66387 2.05326 2.66465 2.05334 2.07016 2.06461 2.07019 1.99521 1.98583 1.86115 1.98290 1.86220 1.74974 1.90897 2.10251 1.82251 2.02144 2.02176 1.95723 2.09618 2.09735 2.08962 2.13735 1.89846 2.24738 1.81693 2.22117 2.24508 1.97792 2.08290 2.22237 2.09881 2.08750 2.09678 2.09882 2.08938 2.09489 1.96284 1.96041 1.91924 1.86390 1.87610 1.87712 2.10559 2.09295 2.08464 2.10550 2.09300 2.08467 2.10736 2.10700 2.06797 1.93702 1.93082 1.93667 1.89363 1.87020 1.89362 -1.14697 1.17668 -3.12669 -0.45324 2.67851 -2.59247 0.53928 1.62017 -1.53127 0.00035 3.14156 -0.00017 -0.00694 3.13482 -0.00042 -3.14109 0.41763 -2.76893 2.76312 -0.42344 3.14120 0.01383 0.00941 -3.11796 3.14117 -0.01499 -0.01024 3.11679 -0.00008 3.14152 3.14137 -0.00022 0.00033 3.14091 -3.14127 -0.00069 2.05072 -2.12911 -0.03934 -1.09086 1.01249 3.10226 -2.09879 0.00421 2.10697 1.04386 -3.13632 -1.03356 -0.00069 -3.13765 3.12660 -0.01036 0.00235 3.13910 -3.12463 0.01212 3.09053 -0.00708 -0.05567 3.12990 -3.09137 0.00625 0.05504 -3.13052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000070 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.225286e-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 1 1 1 1 2 2 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 18 3 4 5 8 6 9 9 11 17 19 20 12 13 10 11 14 18 15 21 16 22 23 24 25 17 26 17 27 28 29 30 1.4919 1.4921 1.6159 1.7891 1.4298 1.3675 1.3528 1.3221 1.3868 1.0112 1.0112 1.3974 1.3979 1.3889 1.4171 1.4978 1.499 1.3902 1.0847 1.3899 1.0848 1.0978 1.0975 1.0935 1.4097 1.0865 1.4101 1.0866 1.0955 1.0925 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 6 1 2 17 17 19 1 1 12 2 2 5 9 9 11 6 6 10 8 8 15 8 8 16 10 10 10 23 23 24 12 12 17 13 13 17 7 7 15 11 11 11 28 28 29 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 8 5 8 8 9 9 11 19 20 20 12 13 13 5 10 10 11 14 14 10 18 18 15 21 21 16 22 22 23 24 25 24 25 25 17 26 26 17 27 27 15 16 16 28 29 30 29 30 30 114.3172 113.78 106.6358 113.6118 106.6961 100.253 109.3758 120.4647 104.4219 115.8199 115.8386 112.1412 120.1023 120.1691 119.7262 122.4614 108.7735 128.7651 104.1024 127.2638 128.6338 113.3264 119.3412 127.3324 120.2529 119.6052 120.1369 120.2534 119.7127 120.0286 112.4625 112.3233 109.9642 106.7935 107.4924 107.5513 120.6415 119.9169 119.441 120.6363 119.9201 119.443 120.743 120.7223 118.486 110.9832 110.6279 110.9631 108.4969 107.1544 108.4967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 3 3 4 4 5 5 9 6 6 1 1 2 2 19 19 20 20 1 1 13 13 1 1 12 12 2 2 5 5 9 9 14 14 9 9 9 11 11 11 6 6 6 10 10 10 8 8 21 21 8 8 22 22 12 12 26 26 13 13 27 1 1 1 1 1 1 1 1 1 2 2 2 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 8 8 8 8 8 8 6 9 9 9 9 11 11 17 17 17 17 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 9 9 12 13 12 13 12 13 11 5 10 2 10 10 18 15 16 15 16 15 21 15 21 16 22 16 22 11 14 11 14 6 18 6 18 23 24 25 23 24 25 28 29 30 28 29 30 17 26 17 26 17 27 17 27 7 16 7 16 7 15 7 -65.7164 67.419 -179.1463 -25.9674 153.4684 -148.5363 30.8996 92.8301 -87.7341 0.0203 179.9981 -0.0095 -0.3973 179.612 -0.0239 -179.9713 23.9283 -158.6482 158.3151 -24.2614 179.9773 0.7921 0.539 -178.6462 179.9756 -0.8588 -0.5865 178.5791 -0.0045 179.9959 179.9872 -0.0123 0.0187 179.9609 -179.9818 -0.0395 117.4978 -121.9891 -2.2539 -62.5016 58.0115 177.7467 -120.2521 0.2411 120.7206 59.8087 -179.6981 -59.2186 -0.0396 -179.7743 179.1412 -0.5935 0.1347 179.8572 -179.0282 0.6942 177.0743 -0.4058 -3.1897 179.3302 -177.1224 0.3582 3.1538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d,p) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 2.915911 0.000000 1.491869 3.176804 0.000000 1.492055 3.195815 2.507018 0.000000 1.615931 2.384534 2.604048 2.601712 0.000000 4.335405 1.429765 4.516764 4.538903 3.577084 0.000000 5.987580 8.710657 6.577185 6.580470 6.459170 10.019249 0.000000 1.789079 4.600589 2.637180 2.638341 2.615571 5.977806 4.198624 0.000000 2.580328 1.367477 3.216173 3.226653 1.352828 2.282877 7.804709 3.928125 0.000000 3.921927 2.240857 4.525178 4.537108 2.472246 2.289049 8.647163 5.072911 1.388876 0.000000 4.721884 2.175709 5.098227 5.116654 3.544523 1.322083 9.930635 6.140360 2.212741 1.417089 0.000000 2.767906 5.423358 2.984403 3.869062 3.448871 6.760722 3.700222 1.397398 4.719835 5.773444 6.872339 0.000000 2.769197 5.412717 3.887615 3.011102 3.400150 6.746324 3.700023 1.397856 4.683029 5.723185 6.838139 2.417415 0.000000 4.756267 3.697169 5.491525 5.498242 3.145822 3.735446 8.473025 5.473919 2.586813 1.497818 2.627161 6.045135 5.972444 0.000000 4.065229 6.755123 4.353046 5.003450 4.643417 8.077717 2.430843 2.417237 5.955960 6.910812 8.098362 1.390239 2.791014 6.973672 0.000000 4.065865 6.746098 5.016921 4.372283 4.606678 8.065106 2.430952 2.417344 5.926162 6.868048 8.068620 2.791087 1.389895 6.909740 2.423116 0.000000 4.601810 7.349952 5.227498 5.229670 5.142089 8.678438 1.386798 2.812732 6.494050 7.413987 8.653527 2.432600 2.432598 7.380185 1.409658 1.410070 0.000000 6.217390 3.614526 6.557061 6.577061 4.979372 2.436612 11.260769 7.591909 3.680471 2.613718 1.498993 8.285771 8.248081 3.261357 9.475572 9.441827 10.021905 0.000000 6.502760 9.250703 6.892720 7.189696 7.041909 10.569829 1.011223 4.736616 8.381621 9.244794 10.511282 3.978154 4.459253 9.090710 2.602265 3.292957 2.041411 11.848124 0.000000 6.503283 9.247055 7.198254 6.898551 7.026512 10.564356 1.011220 4.736863 8.368423 9.224710 10.497196 4.459097 3.978643 9.059514 3.292173 2.603438 2.041611 11.831503 1.678073 0.000000 2.894476 5.227851 2.594733 4.181052 3.533437 6.509803 4.577863 2.151010 4.636959 5.675437 6.672112 1.084677 3.398502 6.041483 2.150229 3.875645 3.415543 8.059149 4.690767 5.404185 0.000000 2.898449 5.210267 4.214625 2.647785 3.450710 6.485277 4.576696 2.152650 4.572369 5.586465 6.611548 3.399237 1.084773 5.913755 3.875658 2.148852 3.414967 7.992310 5.403716 4.690132 4.292058 0.000000 5.461255 4.307404 6.349025 5.990636 3.880017 4.185446 8.993367 6.144035 3.300671 2.169159 3.011464 6.840571 6.439110 1.097836 7.703344 7.347412 7.948134 3.337285 9.685387 9.494784 6.951153 6.235281 0.000000 5.501676 4.315921 6.029025 6.384341 3.921729 4.170348 9.041708 6.190847 3.321913 2.167214 2.983666 6.570585 6.807660 1.097522 7.470764 7.679712 7.997249 3.281456 9.582763 9.699321 6.431693 6.857400 1.762398 0.000000 4.346333 4.024911 5.185994 5.206425 2.761817 4.408761 7.443263 4.737143 2.713543 2.134843 3.485733 5.238204 5.171822 1.093473 6.048156 5.989725 6.401672 4.312802 8.065078 8.037632 5.335973 5.221665 1.767085 1.767498 0.000000 4.917332 7.497356 4.963370 5.953571 5.448446 8.784237 2.664646 3.401021 6.706822 7.606373 8.784229 2.149439 3.877531 7.612934 1.086540 3.409012 2.161804 10.125373 2.425279 3.621118 2.476747 4.962130 8.401823 7.986639 6.684651 0.000000 4.918390 7.482932 5.974816 4.992437 5.392653 8.763610 2.664686 3.401252 6.659667 7.537042 8.735336 3.877652 2.149200 7.508303 3.409001 1.086583 2.162232 10.069036 3.622425 2.427262 4.962172 2.474757 7.814106 8.331329 6.590141 4.308795 0.000000 6.660797 4.224072 7.203619 6.908304 5.341890 3.163743 11.450528 7.934014 4.123543 2.953431 2.150147 8.718781 8.425728 3.278172 9.841086 9.581023 10.253207 1.095482 12.104249 11.961152 8.611671 8.079291 2.986316 3.410040 4.343260 10.544685 10.109671 0.000000 6.736623 3.920532 6.947504 6.972130 5.673462 2.535065 12.073795 8.246734 4.326826 3.484946 2.143492 8.964810 8.939248 4.317610 10.214322 10.191170 10.795357 1.092543 12.647517 12.636375 8.687483 8.642662 4.395887 4.341107 5.343442 10.867308 10.828507 1.775710 0.000000 6.656877 4.224842 6.888055 7.219172 5.339138 3.166160 11.432589 7.924291 4.121556 2.949657 2.149907 8.459660 8.663493 3.271182 9.607478 9.787090 10.237588 1.095495 11.965269 12.067933 8.151385 8.525054 3.470145 2.922915 4.320065 10.163445 10.463586 1.762986 1.775718 0.000000 0.9639676 0.1800469 0.1660243 1 -1214.57785198 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.99D-14 1.08D-09 XBig12= 2.56D+02 8.53D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.99D-14 1.08D-09 XBig12= 3.55D+01 1.39D+00. 90 vectors produced by pass 2 Test12= 1.99D-14 1.08D-09 XBig12= 3.15D-01 6.00D-02. 90 vectors produced by pass 3 Test12= 1.99D-14 1.08D-09 XBig12= 2.07D-03 4.73D-03. 90 vectors produced by pass 4 Test12= 1.99D-14 1.08D-09 XBig12= 5.75D-06 2.20D-04. 75 vectors produced by pass 5 Test12= 1.99D-14 1.08D-09 XBig12= 7.03D-09 1.04D-05. 22 vectors produced by pass 6 Test12= 1.99D-14 1.08D-09 XBig12= 6.27D-12 2.41D-07. 3 vectors produced by pass 7 Test12= 1.99D-14 1.08D-09 XBig12= 5.59D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 550 with 93 vectors. Isotropic polarizability for W= 0.000000 219.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5373.500S 2018-04-26T16:44:47.000 -14.34210 -14.29596 -10.25872 -10.23615 -10.20569 -10.19986 -10.19716 -10.19686 -10.18793 -10.18774 -10.18209 -10.17478 -10.16092 -8.10530 -6.07000 -6.06976 -6.06874 -1.09714 -1.06753 -0.95500 -0.92097 -0.88731 -0.84551 -0.83910 -0.77003 -0.74916 -0.73870 -0.71063 -0.68098 -0.64392 -0.61723 -0.58995 -0.55664 -0.53858 -0.51882 -0.51014 -0.48949 -0.47427 -0.45109 -0.44141 -0.43928 -0.43813 -0.42243 -0.41767 -0.40356 -0.40096 -0.39392 -0.39238 -0.38579 -0.38303 -0.36215 -0.35166 -0.34449 -0.33254 -0.31788 -0.31526 -0.29678 -0.28180 -0.28082 -0.26284 -0.25568 -0.25480 -0.25410 -0.20772 -0.17496 -0.00496 -0.00185 0.02717 0.08687 0.08724 0.09914 0.10161 0.10763 0.12979 0.13372 0.13678 0.15295 0.15423 0.16218 0.16254 0.16486 0.17488 0.17704 0.18795 0.20168 0.21307 0.23559 0.24129 0.24467 0.25725 0.27695 0.31307 0.31426 0.33773 0.34203 0.34249 0.36641 0.38036 0.40690 0.41548 0.42071 0.45987 0.48169 0.49189 0.50882 0.52492 0.53351 0.53762 0.54128 0.55440 0.56522 0.58267 0.58536 0.58713 0.59366 0.59530 0.60079 0.60534 0.62296 0.63002 0.64090 0.64667 0.65106 0.67701 0.69821 0.70068 0.70444 0.70774 0.72816 0.74784 0.76640 0.77054 0.78033 0.78615 0.78800 0.80353 0.80702 0.81536 0.82618 0.83710 0.83998 0.84571 0.84771 0.85834 0.87247 0.88082 0.88458 0.89004 0.89676 0.90136 0.90439 0.91754 0.93052 0.93156 0.94267 0.95904 0.96226 0.99201 0.99910 1.00223 1.01580 1.03934 1.04449 1.05559 1.07450 1.08034 1.08139 1.11130 1.11967 1.14735 1.15599 1.18676 1.19267 1.20264 1.21389 1.25867 1.28071 1.28272 1.29753 1.30157 1.33002 1.33466 1.35676 1.37300 1.38037 1.40107 1.41120 1.41485 1.42562 1.44730 1.46663 1.51098 1.51581 1.52188 1.54171 1.55243 1.57695 1.59596 1.66837 1.70772 1.71610 1.73543 1.75159 1.75713 1.75920 1.75941 1.77861 1.78790 1.80247 1.80779 1.81657 1.84275 1.84835 1.85493 1.86426 1.87655 1.89257 1.91632 1.93055 1.93531 1.94636 1.95295 1.95635 1.96577 1.97292 1.99547 2.02909 2.03646 2.04841 2.05274 2.05832 2.06406 2.07533 2.08593 2.08964 2.10884 2.11438 2.11737 2.13016 2.15530 2.17464 2.17732 2.20918 2.22081 2.24774 2.24826 2.27239 2.27701 2.28518 2.30826 2.33220 2.33561 2.34229 2.34953 2.36856 2.40713 2.41041 2.42516 2.42938 2.46872 2.46982 2.48023 2.48518 2.49619 2.50777 2.54291 2.55998 2.56020 2.57541 2.60028 2.61221 2.64149 2.65450 2.66429 2.68654 2.69585 2.70730 2.72869 2.74038 2.74850 2.76589 2.76911 2.77288 2.85299 2.85428 2.86000 2.86144 2.89584 2.90406 2.95457 2.98765 2.99678 3.01178 3.03178 3.06597 3.13737 3.19234 3.19610 3.25185 3.26978 3.28564 3.29047 3.31438 3.36104 3.41765 3.43337 3.45621 3.49337 3.50618 3.55310 3.79211 3.81727 3.87006 3.99775 4.04958 4.08538 4.11874 4.13011 4.15751 4.17430 4.27898 4.29929 4.32078 4.43291 4.43844 4.47449 4.54649 4.72377 4.80530 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 S O O O N N N C C C C C C C C C C C H H H H H H H H H H H H 1.078822 -0.442655 -0.620171 -0.621080 -0.710789 -0.331268 -0.670516 -0.177848 0.508396 -0.036356 0.259830 -0.105286 -0.104111 -0.389038 -0.126860 -0.126591 0.273111 -0.380864 0.283946 0.284024 0.115152 0.114678 0.111536 0.111335 0.115791 0.101790 0.102022 0.130395 0.122215 0.130392 -1.00000 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 S O O O N N N C C C C C C C C C C C 1.078822 -0.442655 -0.620171 -0.621080 -0.710789 -0.331268 -0.102546 -0.177848 0.508396 -0.036356 0.259830 0.009866 0.010567 -0.050376 -0.025070 -0.024569 0.273111 0.002136 -1.00000 313.629 -26.945 170.234 3.580 -2.915 173.425 326.298 -40.369 215.991 3.658 -3.623 223.233 -6.7014 -0.0009 0.0001 0.0015 2.1780 10.3769 21.7879 27.3070 30.5137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5374 26.7709 30.2810 41.1378 48.8280 111.1519 131.6649 149.3964 171.2858 175.7656 212.4491 252.4502 269.6856 272.0635 318.9619 351.5495 353.0318 365.1701 409.9836 418.2757 464.9163 490.6686 497.9679 511.4112 555.2318 575.1625 610.9201 631.3478 648.0930 680.4366 712.5221 714.3880 725.9106 733.7064 829.5640 834.1298 844.9839 877.7310 905.0827 958.4712 965.7344 987.8213 1022.3636 1023.4679 1052.0359 1053.6266 1073.6432 1084.6250 1126.6272 1142.8795 1151.2777 1177.9993 1191.2883 1202.5352 1324.7288 1327.0469 1343.1137 1370.9891 1411.9616 1426.3391 1468.9862 1470.7225 1482.6201 1485.2549 1492.6732 1513.7584 1527.7668 1541.2195 1622.3128 1642.6156 1648.0077 1663.6479 3018.8705 3044.9750 3061.2258 3101.9620 3120.5323 3137.5950 3184.4896 3185.2664 3214.0018 3216.1861 3571.8378 3677.6728 3.5018 1.8409 3.8884 5.5372 2.0149 6.4009 1.2451 2.6172 5.6915 6.5609 3.3189 3.4177 4.1184 8.5160 5.9389 1.4322 2.8828 4.1078 3.7845 3.1706 4.5277 9.1033 2.5227 5.6139 1.8760 4.8354 4.3943 6.5024 6.9725 6.1271 7.1118 4.9264 5.9727 6.9486 1.2593 2.1537 3.1405 6.0506 12.4257 1.2530 1.3146 2.2246 3.2585 1.6753 1.4400 6.3628 1.4934 1.4470 3.2985 4.5555 1.2163 4.7607 12.9794 1.2074 3.0885 1.4707 4.3121 4.4824 1.2775 1.4564 2.9430 1.4575 1.0433 1.8061 1.0434 1.9367 2.9004 2.5461 6.4027 7.5607 2.4604 1.5734 1.0398 1.0371 1.1013 1.1012 1.0971 1.1017 1.0896 1.0892 1.0926 1.0928 1.0481 1.0995 0.0010 0.0008 0.0021 0.0055 0.0028 0.0466 0.0127 0.0344 0.0984 0.1194 0.0883 0.1283 0.1765 0.3714 0.3560 0.1043 0.2117 0.3227 0.3748 0.3268 0.5766 1.2913 0.3686 0.8651 0.3408 0.9425 0.9663 1.5271 1.7255 1.6714 2.1273 1.4813 1.8543 2.2039 0.5106 0.8829 1.3211 2.7464 5.9972 0.6782 0.7223 1.2790 2.0067 1.0339 0.9390 4.1617 1.0143 1.0029 2.4668 3.5058 0.9498 3.8924 10.8527 1.0287 3.1934 1.5260 4.5832 4.9640 1.5005 1.7458 3.7418 1.8575 1.3512 2.3475 1.3697 2.6147 3.9887 3.5634 9.9284 12.0194 3.9371 2.5657 5.5834 5.6655 6.0808 6.2430 6.2945 6.3901 6.5100 6.5108 6.6497 6.6599 7.8787 8.7619 4.3149 0.0149 0.9949 4.4169 0.7250 0.4054 0.2507 0.2218 4.6390 1.3955 9.9739 5.5194 1.0868 10.1773 0.6672 22.0915 21.4743 6.8854 6.0044 0.0557 75.0762 31.0975 380.0500 17.1420 360.4366 161.8839 22.4578 0.1481 0.1900 186.0765 20.5324 8.1692 72.3016 102.1219 1.4298 35.3221 19.2360 378.6673 92.3593 1.4728 0.4273 42.2161 34.8435 31.6028 16.8903 428.3062 1.0523 6.6153 180.2746 172.9792 45.3846 191.3087 309.5181 10.6578 213.4892 7.1736 196.9038 12.3597 45.0312 6.6458 5.0576 321.0724 5.2591 257.7687 8.5298 138.5128 620.0174 70.4809 13.8565 562.0024 46.7243 284.2788 90.5236 35.4579 51.8968 22.0025 24.1442 23.6425 20.5286 24.9359 9.9367 4.0458 57.4689 30.9333 0.00 -0.01 -0.03 0.00 -0.01 -0.08 0.01 -0.01 -0.03 -0.01 -0.00 -0.03 -0.00 -0.01 -0.03 0.00 -0.00 -0.05 0.01 0.01 0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 0.05 -0.00 0.01 0.03 0.10 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