Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 28 28 (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 220.13999999999993 -1 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;4;5;1;2;3;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4946,-2.31,-.2952;3.7886,-1.2526,.47;4.0613,.8674,-.3778;-.0473,1.4067,.2899;-2.2994,.5282,.1939;-.9554,.3262,.1414;-.4389,-.9651,-.062;-.6368,2.7231,.499;1.3131,1.1832,.2345;1.9023,-.0032,.0458;1.028,-1.1914,-.12;-1.3101,-2.0466,-.211;-3.1185,-.5384,.0463;-.8821,3.431,-.8228;-2.6788,-1.832,-.1561;3.3637,-.0606,.0127;-4.5842,-.2658,.1114;-1.6114,2.5405,.9516;.1149,3.2998,1.0379;1.9906,2.029,.3516;-.9236,-3.0534,-.3694;-1.0281,2.691,-1.6097;-1.7721,4.0549,-.7411;-.022,4.0549,-1.0659;-3.3862,-2.6536,-.2684;-4.897,-.2076,1.1539;-4.8004,.6796,-.3861;-5.1258,-1.0703,-.3861; g16 Output=mol.log NProcShared=52 Mem=1Gb 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 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 17 17 17 11 16 16 6 8 9 6 13 7 11 12 14 18 19 10 20 11 16 15 21 15 17 22 23 24 25 26 27 28 1.2246 1.3456 1.2249 1.4192 1.4574 1.3797 1.3601 1.3529 1.4056 1.4854 1.3967 1.5194 1.09 1.09 1.338 1.09 1.4845 1.4629 1.3865 1.09 1.3812 1.4923 1.09 1.09 1.09 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 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 6 6 8 6 4 4 5 6 6 11 4 4 4 14 14 18 4 4 10 9 9 11 1 1 7 7 7 15 5 5 15 8 8 8 22 22 23 12 12 13 2 2 3 13 13 13 26 26 27 4 4 4 5 6 6 6 7 7 7 8 8 8 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 17 17 17 8 9 9 13 5 7 7 11 12 12 14 18 19 18 19 19 10 20 20 11 16 16 7 10 10 15 21 21 15 17 17 22 23 24 23 24 24 13 25 25 3 10 10 26 27 28 27 28 28 116.3505 120.2225 123.4269 118.4876 121.0089 118.65 120.3411 120.5648 119.8412 119.594 111.1812 105.6584 105.6583 107.154 107.1542 119.9998 125.6948 118.8674 115.4378 117.7822 118.5471 123.6707 121.401 121.5132 117.0857 119.45 120.635 119.9149 124.1684 116.4801 119.3515 109.4712 109.471 109.4716 109.4713 109.4714 109.4709 117.7116 121.3261 120.9622 126.8463 110.0308 123.1224 109.4712 109.4711 109.4712 109.4714 109.4709 109.4716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 6 6 6 9 9 9 6 6 8 8 13 13 6 6 4 4 5 5 6 6 12 12 6 6 11 11 4 4 4 18 18 18 19 19 19 4 4 20 20 9 9 16 16 9 9 11 11 7 7 21 21 5 5 17 17 5 5 5 15 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 6 13 13 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 5 7 5 7 14 18 19 14 18 19 10 20 10 20 4 7 15 17 11 12 11 12 1 10 1 10 15 21 15 21 22 23 24 22 23 24 22 23 24 11 16 11 16 1 7 1 7 2 3 2 3 13 25 13 25 12 25 12 25 26 27 28 26 27 28 0.0202 -179.9685 179.9706 -0.018 -90.0008 25.9194 154.0789 90.0505 -154.0293 -25.8698 0.0185 -179.9811 179.9653 -0.0343 -179.9879 0.0005 0.0039 -179.9979 -0.0033 179.9884 -179.992 -0.0003 179.9291 0.0239 -0.0626 -179.9678 -0.0041 179.9959 179.9877 -0.0123 27.0377 147.0377 -92.9626 -87.9574 32.0425 152.0422 142.0329 -97.9672 22.0325 0.0035 179.947 -179.9968 -0.0533 -179.929 -0.024 0.1307 -179.9643 149.7521 -29.9959 -30.308 149.944 0.008 -179.9922 -179.992 0.0078 -0.0082 179.992 179.9936 -0.0061 -81.7351 38.265 158.2654 98.2632 -141.7366 -21.7363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 28 1.00e+00 60 F Berny optimization. local minimum Step number 36 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00234 0.00267 0.00340 0.00818 0.01280 0.01583 0.01682 0.01777 0.01911 0.02181 0.02196 0.02236 0.02274 0.02374 0.02435 0.02777 0.04241 0.04312 0.05161 0.05600 0.05738 0.06643 0.07264 0.09530 0.12399 0.12878 0.15598 0.15837 0.15929 0.15970 0.15998 0.16052 0.16141 0.16235 0.16343 0.21198 0.22353 0.22797 0.23271 0.24371 0.24520 0.24887 0.25063 0.25480 0.25916 0.26987 0.28493 0.29973 0.31763 0.33077 0.33572 0.34551 0.34696 0.34753 0.34775 0.34808 0.34811 0.34823 0.34851 0.34875 0.34956 0.35017 0.36310 0.38402 0.39843 0.41714 0.42723 0.44775 0.45476 0.47647 0.47978 0.50943 0.55285 0.56541 0.63421 0.87169 0.92820 -2.35804466e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.34936 2.37321 2.39056 2.62140 2.78904 2.57907 2.53835 2.52714 2.67032 2.81105 2.64777 2.88785 2.06008 2.06392 2.59028 2.04881 2.75893 2.91832 2.61651 2.05058 2.66093 2.84838 2.06511 2.06823 2.06771 2.04970 2.06996 2.06842 2.06350 2.10989 2.07826 2.09453 2.06839 2.04907 2.07067 2.16344 2.14603 2.02976 2.10739 1.96915 1.87870 1.86196 1.92945 1.93282 1.88843 2.20936 2.02142 2.05241 2.06826 2.02280 2.19202 2.08362 2.20690 1.99256 2.09961 2.05625 2.12732 2.13096 2.03316 2.11906 1.93321 1.91448 1.93905 1.89029 1.89695 1.88864 2.07418 2.11448 2.09453 2.21599 2.05328 2.01356 1.92629 1.92778 1.94778 1.86899 1.89280 1.89804 -0.04773 3.09425 3.12788 -0.01333 -1.44976 0.68373 2.70726 1.65750 -2.49220 -0.46866 -0.00713 3.13664 -3.11502 0.02876 -3.13258 0.00860 -0.00703 3.13038 -0.00372 3.13700 3.13829 -0.00418 -3.08986 0.03723 0.05265 -3.10344 -0.00182 3.13962 3.13891 -0.00283 1.07700 -3.12048 -1.03315 -1.02771 1.05799 -3.13786 -3.12052 -1.03481 1.05252 0.04358 -3.08290 -3.10023 0.05648 3.07152 -0.05437 -0.08679 3.07051 2.86903 -0.24587 -0.25622 2.91206 0.00315 -3.13983 -3.13828 0.00192 0.00133 -3.13889 -3.13587 0.00710 -1.09534 0.96809 3.08179 2.04210 -2.17766 -0.06396 -0.00000 0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 2.34936 2.37321 2.39056 2.62140 2.78904 2.57907 2.53835 2.52714 2.67032 2.81105 2.64777 2.88785 2.06008 2.06392 2.59028 2.04881 2.75893 2.91832 2.61651 2.05058 2.66093 2.84838 2.06511 2.06823 2.06771 2.04970 2.06996 2.06842 2.06350 2.10989 2.07826 2.09453 2.06839 2.04907 2.07067 2.16344 2.14603 2.02976 2.10739 1.96915 1.87870 1.86196 1.92945 1.93282 1.88843 2.20936 2.02142 2.05241 2.06826 2.02280 2.19202 2.08362 2.20690 1.99256 2.09961 2.05625 2.12732 2.13096 2.03316 2.11906 1.93321 1.91448 1.93905 1.89029 1.89695 1.88864 2.07418 2.11448 2.09453 2.21599 2.05328 2.01356 1.92629 1.92778 1.94778 1.86899 1.89280 1.89804 -0.04773 3.09425 3.12788 -0.01333 -1.44976 0.68373 2.70726 1.65750 -2.49220 -0.46866 -0.00713 3.13664 -3.11502 0.02876 -3.13258 0.00860 -0.00703 3.13037 -0.00372 3.13699 3.13829 -0.00418 -3.08986 0.03723 0.05265 -3.10344 -0.00182 3.13962 3.13891 -0.00283 1.07700 -3.12048 -1.03315 -1.02771 1.05799 -3.13786 -3.12052 -1.03481 1.05252 0.04358 -3.08290 -3.10023 0.05648 3.07152 -0.05437 -0.08679 3.07050 2.86904 -0.24586 -0.25622 2.91206 0.00315 -3.13983 -3.13828 0.00192 0.00133 -3.13889 -3.13587 0.00710 -1.09536 0.96807 3.08177 2.04208 -2.17768 -0.06397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000035 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.948940e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 17 17 17 11 16 16 6 8 9 6 13 7 11 12 14 18 19 10 20 11 16 15 21 15 17 22 23 24 25 26 27 28 1.2432 1.2559 1.265 1.3872 1.4759 1.3648 1.3432 1.3373 1.4131 1.4875 1.4011 1.5282 1.0901 1.0922 1.3707 1.0842 1.46 1.5443 1.3846 1.0851 1.4081 1.5073 1.0928 1.0945 1.0942 1.0847 1.0954 1.0946 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 6 4 4 5 6 6 11 4 4 4 14 14 18 4 4 10 9 9 11 1 1 7 7 7 15 5 5 15 8 8 8 22 22 23 12 12 13 2 2 3 13 13 13 26 26 27 4 4 4 5 6 6 6 7 7 7 8 8 8 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 17 17 17 8 9 9 13 5 7 7 11 12 12 14 18 19 18 19 19 10 20 20 11 16 16 7 10 10 15 21 21 15 17 17 22 23 24 23 24 24 13 25 25 3 10 10 26 27 28 27 28 28 120.8881 119.0753 120.0079 118.5098 117.4033 118.6405 123.9562 122.9584 116.2968 120.7447 112.8239 107.6413 106.6824 110.5494 110.7423 108.1988 126.5868 115.8185 117.5946 118.5023 115.8977 125.5936 119.3824 126.4462 114.1654 120.2989 117.8146 121.8865 122.0948 116.4916 121.4131 110.7645 109.6915 111.0993 108.3055 108.6871 108.2109 118.8417 121.1507 120.0076 126.9666 117.6444 115.3686 110.3683 110.4535 111.5996 107.0854 108.4494 108.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 6 6 6 9 9 9 6 6 8 8 13 13 6 6 4 4 5 5 6 6 12 12 6 6 11 11 4 4 4 18 18 18 19 19 19 4 4 20 20 9 9 16 16 9 9 11 11 7 7 21 21 5 5 17 17 5 5 5 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 6 13 13 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 5 7 5 7 14 18 19 14 18 19 10 20 10 20 4 7 15 17 11 12 11 12 1 10 1 10 15 21 15 21 22 23 24 22 23 24 22 23 24 11 16 11 16 1 7 1 7 2 3 2 3 13 25 13 25 12 25 12 25 26 27 28 26 27 -2.7347 177.2876 179.2143 -0.7635 -83.0652 39.1746 155.1146 94.9678 -142.7924 -26.8524 -0.4087 179.7161 -178.4773 1.6475 -179.4839 0.4925 -0.4028 179.3573 -0.2129 179.7366 179.8109 -0.2396 -177.0362 2.1331 3.0165 -177.8143 -0.1042 179.8869 179.8465 -0.1624 61.7075 -178.7902 -59.195 -58.8837 60.6186 -179.7862 -178.7926 -59.2903 60.3049 2.4967 -176.6374 -177.6301 3.2359 175.9851 -3.115 -4.9729 175.927 164.3836 -14.0871 -14.6806 166.8488 0.1807 -179.899 -179.8101 0.1102 0.0763 -179.845 -179.6721 0.4066 -62.7584 55.4673 176.5737 117.0035 -124.7708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 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-0.127973 0.415887 -0.368814 0.141619 0.128389 0.129404 0.115732 0.120721 0.117327 0.118497 0.111291 0.141694 0.129360 0.124076 -1.00000 -10.26641 -10.24948 -10.24093 -10.23870 -10.22810 -10.22560 -10.20460 -10.19450 -10.19235 -10.18296 -10.17916 -10.16909 -1.00275 -0.99082 -0.97975 -0.93287 -0.89251 -0.81429 -0.78842 -0.77987 -0.73916 -0.71012 -0.65644 -0.64137 -0.62089 -0.58482 -0.54207 -0.52047 -0.51712 -0.47561 -0.46851 -0.45335 -0.44290 -0.43589 -0.43083 -0.42240 -0.40189 -0.39562 -0.39412 -0.38676 -0.37880 -0.37416 -0.37133 -0.36590 -0.35536 -0.35231 -0.34720 -0.33310 -0.28183 -0.27002 -0.25246 -0.23389 -0.21079 -0.20756 -0.20039 -0.18880 -0.04802 -0.01607 0.01236 0.06679 0.10570 0.11236 0.12733 0.13382 0.13781 0.15208 0.16281 0.16984 0.17119 0.18002 0.18905 0.19726 0.20207 0.20770 0.22947 0.23943 0.24333 0.26782 0.27556 0.29128 0.30883 0.31365 0.34973 0.36048 0.38355 0.39479 0.43048 0.44680 0.46716 0.47623 0.48191 0.50222 0.50733 0.52043 0.52728 0.53269 0.54434 0.54858 0.56339 0.57877 0.58222 0.59479 0.61229 0.61720 0.62778 0.63342 0.63624 0.64020 0.64943 0.66135 0.66579 0.68431 0.70083 0.70216 0.71669 0.74077 0.74803 0.75633 0.76247 0.78891 0.79948 0.81773 0.82065 0.82107 0.83413 0.84797 0.85629 0.87203 0.87363 0.89268 0.89513 0.90958 0.91535 0.92370 0.93617 0.94134 0.94659 0.96496 0.98485 0.99110 1.01091 1.01380 1.03085 1.04036 1.04204 1.05793 1.07072 1.07526 1.11528 1.12871 1.16144 1.18254 1.20125 1.21380 1.22188 1.23343 1.24701 1.27518 1.29645 1.30561 1.32586 1.34263 1.36413 1.37706 1.38803 1.39393 1.40856 1.41736 1.44258 1.47377 1.48797 1.50155 1.52742 1.54268 1.57975 1.59296 1.64173 1.66087 1.68736 1.69886 1.71580 1.72310 1.73161 1.73744 1.75632 1.76688 1.77255 1.79740 1.81681 1.84227 1.84807 1.86090 1.86540 1.86976 1.88319 1.89143 1.90190 1.91652 1.91834 1.94214 1.95645 1.96389 1.98877 2.00392 2.02236 2.03171 2.03834 2.05035 2.05909 2.06458 2.06988 2.07985 2.09653 2.10021 2.11047 2.11524 2.12775 2.14157 2.15915 2.16835 2.17256 2.20643 2.21234 2.25546 2.27043 2.28593 2.29651 2.31007 2.31513 2.34753 2.35897 2.36581 2.37226 2.39769 2.41531 2.45209 2.46221 2.48677 2.49754 2.50465 2.52665 2.54543 2.56225 2.58409 2.59576 2.60986 2.62194 2.63009 2.64707 2.68021 2.68443 2.70461 2.72110 2.73833 2.75077 2.76939 2.78521 2.79108 2.80609 2.82210 2.83683 2.86052 2.86774 2.88694 2.89086 2.93372 2.94349 2.96638 2.99242 3.02180 3.07634 3.09959 3.15224 3.19464 3.20079 3.20953 3.21534 3.28427 3.30710 3.32784 3.36333 3.41544 3.42700 3.46162 3.47109 3.54201 3.63001 3.74871 3.90551 4.00479 4.10693 4.13965 4.20681 4.23901 4.28792 4.31737 4.41184 4.42927 4.46408 4.51999 4.55269 4.61645 4.66431 4.69755 4.89148 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.594632 -0.649725 -0.668836 -0.514485 -0.587291 0.480448 0.015012 -0.055425 0.101248 -0.089805 0.342778 -0.085515 0.280200 -0.322585 -0.134431 0.472850 -0.369362 0.138075 0.128863 0.132831 0.112986 0.125139 0.120031 0.119439 0.106880 0.137439 0.135510 0.122362 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -21.9896 5.4474 0.0468 22.6543 -171.0804 -105.7054 -98.4689 12.8930 -1.8391 0.2357 -45.9955 19.3795 26.6160 12.8930 -1.8391 0.2357 -354.4053 25.7731 3.4322 -53.5839 -4.7955 -14.4005 8.2964 -2.8196 6.1265 -1.3384 -4883.8423 -1677.3122 -183.8310 87.2898 -104.9600 72.4656 -7.3101 -43.7921 -13.3533 -1034.6795 -648.6625 -320.2781 5.8595 -2.4433 -4.5827 0 -799.2695473 9.617E-9 7.905E-6 -34.1964956,14.4081709,19.7883247,9.5856075,-1.3673182,0.1752625 C01 [X(C12H11N2O3)] -8.7049417 2.2760733 0.0075251 -0.000005516 -0.000004399 0.000000036 -0.000004983 -0.000012512 0.000012356 0.000000969 -0.000011940 0.000018299 0.000000977 -0.000002519 0.000004822 -0.000000571 0.000002980 -0.000005048 -0.000001181 0.000000005 -0.000001122 -0.000003298 -0.000000837 -0.000002713 0.000003608 -0.000001816 0.000006770 0.000000586 -0.000005707 0.000008961 -0.000001804 -0.000006803 0.000007817 -0.000003627 -0.000004093 0.000001714 -0.000005206 0.000001875 -0.000008769 -0.000002566 0.000005321 -0.000010897 0.000009862 0.000002682 0.000007452 -0.000005021 0.000005066 -0.000012861 -0.000001576 -0.000010455 0.000013299 -0.000002092 0.000008794 -0.000015019 0.000001253 -0.000001400 0.000003470 0.000003081 -0.000005126 0.000010946 0.000002235 -0.000007574 0.000013511 -0.000007061 0.000001398 -0.000010124 0.000010409 0.000006018 0.000003255 0.000011643 0.000003028 0.000008995 0.000012282 0.000002319 0.000010748 -0.000006428 0.000007035 -0.000017577 -0.000004693 0.000006559 -0.000014879 0.000002262 0.000011345 -0.000013811 -0.000003545 0.000010755 -0.000019632 220.13999999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;4;5;1;2;3;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5023,-2.4033,-.428;4.0367,-1.134,.2869;3.9567,1.1132,.1085;-.0896,1.3357,.2947;-2.264,.4979,.1776;-.9438,.2569,.1198;-.384,-1.0207,-.1065;-.6203,2.701,.4748;1.2587,1.1268,.2586;1.8948,-.0726,.0697;1.0825,-1.2618,-.1704;-1.2912,-2.0757,-.2708;-3.1076,-.528,.0224;-.9567,3.3857,-.8493;-2.6543,-1.8414,-.2064;3.4364,-.039,.1534;-4.578,-.2087,.1105;-1.507,2.6303,1.1051;.141,3.2641,1.019;1.8767,2.0068,.3965;-.8878,-3.0674,-.4478;-1.7338,2.8341,-1.3843;-1.3242,4.3987,-.6578;-.0733,3.4581,-1.4909;-3.3687,-2.648,-.33;-4.8266,.1716,1.1073;-4.8432,.5738,-.6075;-5.1931,-1.0891,-.0868; 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 0 220.13999999999993 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;4;5;1;2;3;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5023,-2.4033,-.428;4.0367,-1.134,.2869;3.9567,1.1132,.1085;-.0896,1.3357,.2947;-2.264,.4979,.1776;-.9438,.2569,.1198;-.384,-1.0207,-.1065;-.6203,2.701,.4748;1.2587,1.1268,.2586;1.8948,-.0726,.0697;1.0825,-1.2618,-.1704;-1.2912,-2.0757,-.2708;-3.1076,-.528,.0224;-.9567,3.3857,-.8493;-2.6543,-1.8414,-.2064;3.4364,-.039,.1534;-4.578,-.2087,.1105;-1.507,2.6303,1.1051;.141,3.2641,1.019;1.8767,2.0068,.3965;-.8878,-3.0674,-.4478;-1.7337,2.8341,-1.3843;-1.3242,4.3987,-.6578;-.0733,3.4581,-1.4909;-3.3687,-2.648,-.33;-4.8266,.1716,1.1073;-4.8432,.5738,-.6075;-5.1931,-1.0891,-.0868; remark line goes here 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 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 17 17 17 11 16 16 6 8 9 6 13 7 11 12 14 18 19 10 20 11 16 15 21 15 17 22 23 24 25 26 27 28 1.2432 1.2559 1.265 1.3872 1.4759 1.3648 1.3432 1.3373 1.4131 1.4875 1.4011 1.5282 1.0901 1.0922 1.3707 1.0842 1.46 1.5443 1.3846 1.0851 1.4081 1.5073 1.0928 1.0945 1.0942 1.0847 1.0954 1.0946 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 6 4 4 5 6 6 11 4 4 4 14 14 18 4 4 10 9 9 11 1 1 7 7 7 15 5 5 15 8 8 8 22 22 23 12 12 13 2 2 3 13 13 13 26 26 27 4 4 4 5 6 6 6 7 7 7 8 8 8 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 17 17 17 8 9 9 13 5 7 7 11 12 12 14 18 19 18 19 19 10 20 20 11 16 16 7 10 10 15 21 21 15 17 17 22 23 24 23 24 24 13 25 25 3 10 10 26 27 28 27 28 28 120.8881 119.0753 120.0079 118.5098 117.4033 118.6405 123.9562 122.9584 116.2968 120.7447 112.8239 107.6413 106.6824 110.5494 110.7423 108.1988 126.5868 115.8185 117.5946 118.5023 115.8977 125.5936 119.3824 126.4462 114.1654 120.2989 117.8146 121.8865 122.0948 116.4916 121.4131 110.7645 109.6915 111.0993 108.3055 108.6871 108.2109 118.8417 121.1507 120.0076 126.9666 117.6444 115.3686 110.3683 110.4535 111.5996 107.0854 108.4494 108.7494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 9 6 6 6 9 9 9 6 6 8 8 13 13 6 6 4 4 5 5 6 6 12 12 6 6 11 11 4 4 4 18 18 18 19 19 19 4 4 20 20 9 9 16 16 9 9 11 11 7 7 21 21 5 5 17 17 5 5 5 15 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 6 13 13 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 5 7 5 7 14 18 19 14 18 19 10 20 10 20 4 7 15 17 11 12 11 12 1 10 1 10 15 21 15 21 22 23 24 22 23 24 22 23 24 11 16 11 16 1 7 1 7 2 3 2 3 13 25 13 25 12 25 12 25 26 27 28 26 27 28 -2.7347 177.2876 179.2143 -0.7635 -83.0652 39.1746 155.1146 94.9678 -142.7924 -26.8524 -0.4087 179.7161 -178.4773 1.6475 -179.4839 0.4925 -0.4028 179.3573 -0.2129 179.7366 179.8109 -0.2396 -177.0362 2.1331 3.0165 -177.8143 -0.1042 179.8869 179.8465 -0.1624 61.7075 -178.7902 -59.195 -58.8837 60.6186 -179.7862 -178.7926 -59.2903 60.3049 2.4967 -176.6374 -177.6301 3.2359 175.9851 -3.115 -4.9729 175.927 164.3836 -14.0871 -14.6806 166.8488 0.1807 -179.899 -179.8101 0.1102 0.0763 -179.845 -179.6721 0.4066 -62.7584 55.4673 176.5737 117.0035 -124.7708 -3.6644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00002 0.00257 0.00268 0.00310 0.00817 0.00870 0.01385 0.01433 0.01580 0.01946 0.01992 0.02157 0.02449 0.02509 0.02687 0.02954 0.03202 0.04301 0.04431 0.04487 0.04520 0.04933 0.05607 0.05750 0.08309 0.10636 0.11625 0.11881 0.11928 0.12128 0.12291 0.12459 0.13464 0.14204 0.14384 0.16298 0.17166 0.18281 0.18836 0.19423 0.19949 0.20793 0.20811 0.21244 0.21637 0.22265 0.22795 0.24560 0.27926 0.28261 0.29173 0.30534 0.31955 0.32904 0.33662 0.33946 0.34138 0.34295 0.34323 0.34821 0.34871 0.35421 0.36034 0.36261 0.36624 0.36910 0.38858 0.39973 0.41929 0.43398 0.44322 0.47850 0.51062 0.51770 0.56106 0.57137 0.73318 0.75264 Angle between quadratic step and forces= 88.54 degrees. 1 2 0.00000987 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 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 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 2.34936 2.37321 2.39056 2.62140 2.78904 2.57907 2.53835 2.52714 2.67032 2.81105 2.64777 2.88785 2.06008 2.06392 2.59028 2.04881 2.75893 2.91832 2.61651 2.05058 2.66093 2.84838 2.06511 2.06823 2.06771 2.04970 2.06996 2.06842 2.06350 2.10989 2.07826 2.09453 2.06839 2.04907 2.07067 2.16344 2.14603 2.02976 2.10739 1.96915 1.87870 1.86196 1.92945 1.93282 1.88843 2.20936 2.02142 2.05241 2.06826 2.02280 2.19202 2.08362 2.20690 1.99256 2.09961 2.05625 2.12732 2.13096 2.03316 2.11906 1.93321 1.91448 1.93905 1.89029 1.89695 1.88864 2.07418 2.11448 2.09453 2.21599 2.05328 2.01356 1.92629 1.92778 1.94778 1.86899 1.89280 1.89804 -0.04773 3.09425 3.12788 -0.01333 -1.44976 0.68373 2.70726 1.65750 -2.49220 -0.46866 -0.00713 3.13664 -3.11502 0.02876 -3.13258 0.00860 -0.00703 3.13038 -0.00372 3.13700 3.13829 -0.00418 -3.08986 0.03723 0.05265 -3.10344 -0.00182 3.13962 3.13891 -0.00283 1.07700 -3.12048 -1.03315 -1.02771 1.05799 -3.13786 -3.12052 -1.03481 1.05252 0.04358 -3.08290 -3.10023 0.05648 3.07152 -0.05437 -0.08679 3.07051 2.86903 -0.24587 -0.25622 2.91206 0.00315 -3.13983 -3.13828 0.00192 0.00133 -3.13889 -3.13587 0.00710 -1.09534 0.96809 3.08179 2.04210 -2.17766 -0.06396 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 2.34936 2.37321 2.39056 2.62140 2.78904 2.57907 2.53835 2.52714 2.67032 2.81105 2.64777 2.88785 2.06008 2.06392 2.59028 2.04881 2.75893 2.91832 2.61651 2.05058 2.66093 2.84838 2.06511 2.06823 2.06771 2.04970 2.06996 2.06842 2.06350 2.10989 2.07826 2.09453 2.06839 2.04907 2.07067 2.16344 2.14603 2.02976 2.10739 1.96915 1.87870 1.86196 1.92945 1.93282 1.88843 2.20936 2.02142 2.05241 2.06826 2.02280 2.19202 2.08362 2.20690 1.99256 2.09961 2.05625 2.12732 2.13096 2.03316 2.11906 1.93321 1.91448 1.93905 1.89029 1.89695 1.88864 2.07418 2.11448 2.09453 2.21599 2.05328 2.01356 1.92629 1.92778 1.94778 1.86899 1.89280 1.89804 -0.04773 3.09425 3.12788 -0.01333 -1.44976 0.68373 2.70726 1.65750 -2.49220 -0.46866 -0.00713 3.13664 -3.11502 0.02876 -3.13258 0.00860 -0.00703 3.13037 -0.00372 3.13700 3.13829 -0.00418 -3.08986 0.03723 0.05265 -3.10344 -0.00182 3.13962 3.13891 -0.00283 1.07700 -3.12048 -1.03315 -1.02771 1.05799 -3.13786 -3.12052 -1.03481 1.05252 0.04358 -3.08290 -3.10023 0.05648 3.07152 -0.05437 -0.08679 3.07051 2.86904 -0.24586 -0.25622 2.91206 0.00315 -3.13983 -3.13828 0.00192 0.00133 -3.13889 -3.13587 0.00710 -1.09538 0.96805 3.08176 2.04206 -2.17770 -0.06399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000065 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.263718e-13 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 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 17 17 17 11 16 16 6 8 9 6 13 7 11 12 14 18 19 10 20 11 16 15 21 15 17 22 23 24 25 26 27 28 1.2432 1.2559 1.265 1.3872 1.4759 1.3648 1.3432 1.3373 1.4131 1.4875 1.4011 1.5282 1.0901 1.0922 1.3707 1.0842 1.46 1.5443 1.3846 1.0851 1.4081 1.5073 1.0928 1.0945 1.0942 1.0847 1.0954 1.0946 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 6 4 4 5 6 6 11 4 4 4 14 14 18 4 4 10 9 9 11 1 1 7 7 7 15 5 5 15 8 8 8 22 22 23 12 12 13 2 2 3 13 13 13 26 26 27 4 4 4 5 6 6 6 7 7 7 8 8 8 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 17 17 17 8 9 9 13 5 7 7 11 12 12 14 18 19 18 19 19 10 20 20 11 16 16 7 10 10 15 21 21 15 17 17 22 23 24 23 24 24 13 25 25 3 10 10 26 27 28 27 28 28 120.8881 119.0753 120.0079 118.5098 117.4033 118.6405 123.9562 122.9584 116.2968 120.7447 112.8239 107.6413 106.6824 110.5494 110.7423 108.1988 126.5868 115.8185 117.5946 118.5023 115.8977 125.5936 119.3824 126.4462 114.1654 120.2989 117.8146 121.8865 122.0948 116.4916 121.4131 110.7645 109.6915 111.0993 108.3055 108.6871 108.2109 118.8417 121.1507 120.0076 126.9666 117.6444 115.3686 110.3683 110.4535 111.5996 107.0854 108.4494 108.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 6 6 6 9 9 9 6 6 8 8 13 13 6 6 4 4 5 5 6 6 12 12 6 6 11 11 4 4 4 18 18 18 19 19 19 4 4 20 20 9 9 16 16 9 9 11 11 7 7 21 21 5 5 17 17 5 5 5 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 6 13 13 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 5 7 5 7 14 18 19 14 18 19 10 20 10 20 4 7 15 17 11 12 11 12 1 10 1 10 15 21 15 21 22 23 24 22 23 24 22 23 24 11 16 11 16 1 7 1 7 2 3 2 3 13 25 13 25 12 25 12 25 26 27 28 26 27 -2.7347 177.2876 179.2143 -0.7635 -83.0652 39.1746 155.1146 94.9678 -142.7924 -26.8524 -0.4087 179.7161 -178.4773 1.6475 -179.4839 0.4925 -0.4028 179.3573 -0.2129 179.7366 179.8109 -0.2396 -177.0362 2.1331 3.0165 -177.8143 -0.1042 179.8869 179.8465 -0.1624 61.7075 -178.7902 -59.195 -58.8837 60.6186 -179.7862 -178.7926 -59.2903 60.3049 2.4967 -176.6374 -177.6301 3.2359 175.9851 -3.115 -4.9729 175.927 164.3836 -14.0871 -14.6806 166.8488 0.1807 -179.899 -179.8101 0.1102 0.0763 -179.845 -179.6721 0.4066 -62.7584 55.4673 176.5737 117.0035 -124.7708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 28 28 28 1.00e+00 60 F 0.000000 2.923243 0.000000 4.321717 2.255698 0.000000 4.127524 4.808941 4.056617 0.000000 4.792616 6.509570 6.251404 2.333184 0.000000 3.655167 5.173844 4.974778 1.387184 1.343237 0.000000 2.360743 4.439611 4.841562 2.408348 2.433402 1.413072 0.000000 5.601318 6.035828 4.858433 1.475894 2.764693 2.490903 3.774231 0.000000 3.604443 3.581854 2.702220 1.364785 3.579254 2.372121 2.728176 2.460826 0.000000 2.415292 2.400367 2.378905 2.443678 4.199103 2.858097 2.474345 3.766034 1.370716 0.000000 1.243225 2.992128 3.738871 2.887401 3.796967 2.548855 1.487542 4.361188 2.433159 1.459962 0.000000 2.817036 5.439163 6.152484 3.660823 2.787706 2.390451 1.401141 4.880926 4.127697 3.778694 2.511370 0.000000 4.997110 7.174883 7.252941 3.557569 1.337305 2.303794 2.770848 4.100974 4.675298 5.023281 4.258261 2.404340 0.000000 6.303729 6.830353 5.497575 2.502673 3.332122 3.275526 4.505149 1.528182 3.352357 4.575576 5.120454 5.502201 4.550144 0.000000 4.200263 6.746352 7.247976 4.113716 2.402533 2.726642 2.416158 5.023375 4.933254 4.888590 3.781634 1.384596 1.408103 5.533317 0.000000 3.109417 1.255850 1.265030 3.787145 5.725716 4.390382 3.953044 4.905974 2.472418 1.544309 2.672249 5.165111 6.563597 5.659888 6.361958 0.000000 6.486717 8.666141 8.636479 4.750320 2.420458 3.663918 4.277481 4.925693 5.989357 6.474367 5.764549 3.799338 1.507296 5.191817 2.543057 8.016391 0.000000 6.061652 6.750747 5.757289 2.083720 2.445465 2.630833 4.007348 1.090147 3.259762 4.466527 4.845713 4.907817 3.702617 2.166403 4.799201 5.698113 4.298886 0.000000 6.005552 5.920852 4.473794 2.072821 3.760810 3.321007 4.461143 1.092178 2.528977 3.887265 4.773373 5.677049 5.091866 2.170352 5.948215 4.745522 5.929164 1.767762 0.000000 4.502068 3.813435 2.282017 2.080136 4.412491 3.330815 3.811713 2.592956 1.084186 2.105015 3.411117 5.210356 5.604355 3.388508 5.975085 2.584014 6.830377 3.512893 2.231856 0.000000 2.480775 5.341250 6.423086 4.536088 3.872589 3.372870 2.135313 5.847890 4.764190 4.120588 2.686897 1.085121 3.405472 6.466007 2.163770 5.313345 4.701303 5.937949 6.580165 5.839780 0.000000 6.230337 7.199837 6.129529 2.787056 2.859832 3.086815 4.279532 2.171107 3.816895 4.871302 5.116806 5.053967 3.894926 1.092810 4.908672 6.111509 4.425270 2.508010 3.078217 4.109902 6.034987 0.000000 7.369461 7.761647 6.266545 3.437079 4.098419 4.231307 5.527897 2.158777 4.268081 5.557329 6.170185 6.486072 5.283535 1.094459 6.396182 6.558607 5.692570 2.503673 2.499143 4.132652 7.481813 1.772959 0.000000 6.161811 6.414094 4.929264 2.773656 4.042972 3.687796 4.698143 2.176340 3.204683 4.333007 5.035591 5.796122 5.233179 1.094186 6.032860 5.220359 6.025121 3.078951 2.526506 3.077550 6.658360 1.776993 1.773015 0.000000 4.878206 7.583798 8.246267 5.197461 3.372744 3.810645 3.406937 6.067459 6.000703 5.873410 4.664853 2.155767 2.164923 6.518741 1.084657 7.304179 2.758105 5.778139 7.006566 7.050542 2.518890 5.817122 7.344658 7.035069 0.000000 7.002992 8.996423 8.889841 4.945167 2.745438 4.007238 4.757230 4.948785 6.217917 6.805311 6.213216 4.410035 2.149675 5.397670 3.239832 8.320525 1.095376 4.130985 5.852210 6.986215 5.331337 4.781485 5.766318 6.336008 3.484436 0.000000 7.011493 9.086792 8.845406 4.898104 2.697112 3.979232 4.762164 4.850654 6.187758 6.802683 6.218893 4.444140 2.150132 4.803127 3.284112 8.337071 1.094563 4.276959 5.892818 6.943961 5.378599 3.921870 5.197628 5.643675 3.554070 1.761367 0.000000 6.831761 9.237545 9.413134 5.663175 3.341907 4.462145 4.809702 5.965791 6.830431 7.162114 6.278587 4.028985 2.162427 6.209073 2.650685 8.696534 1.091959 5.370483 6.973235 7.733093 4.751861 5.389101 6.738702 6.990042 2.412058 1.774621 1.777301 0.000000 0.7913058 0.3455262 0.2472468 1 -799.269547309 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.75D-14 1.15D-09 XBig12= 2.59D+02 8.12D+00. AX will form 11 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.75D-14 1.15D-09 XBig12= 6.23D+01 1.06D+00. 84 vectors produced by pass 2 Test12= 1.75D-14 1.15D-09 XBig12= 3.64D-01 5.50D-02. 84 vectors produced by pass 3 Test12= 1.75D-14 1.15D-09 XBig12= 1.43D-03 4.86D-03. 84 vectors produced by pass 4 Test12= 1.75D-14 1.15D-09 XBig12= 3.27D-06 2.22D-04. 66 vectors produced by pass 5 Test12= 1.75D-14 1.15D-09 XBig12= 4.14D-09 6.08D-06. 24 vectors produced by pass 6 Test12= 1.75D-14 1.15D-09 XBig12= 3.65D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 1.75D-14 1.15D-09 XBig12= 3.91D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 519 with 87 vectors. Isotropic polarizability for W= 0.000000 201.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT14671.500S 2021-10-16T21:33:27.000 -10.26641 -10.24948 -10.24093 -10.23870 -10.22810 -10.22560 -10.20460 -10.19450 -10.19235 -10.18296 -10.17916 -10.16909 -1.00275 -0.99082 -0.97975 -0.93287 -0.89251 -0.81429 -0.78842 -0.77987 -0.73916 -0.71012 -0.65644 -0.64137 -0.62089 -0.58482 -0.54207 -0.52047 -0.51712 -0.47561 -0.46851 -0.45335 -0.44290 -0.43589 -0.43083 -0.42240 -0.40189 -0.39562 -0.39412 -0.38676 -0.37880 -0.37416 -0.37133 -0.36590 -0.35536 -0.35231 -0.34720 -0.33310 -0.28183 -0.27002 -0.25246 -0.23389 -0.21079 -0.20756 -0.20039 -0.18880 -0.04802 -0.01607 0.01236 0.06679 0.10570 0.11236 0.12733 0.13382 0.13781 0.15208 0.16281 0.16984 0.17119 0.18002 0.18905 0.19726 0.20207 0.20770 0.22947 0.23943 0.24333 0.26782 0.27556 0.29128 0.30883 0.31365 0.34973 0.36048 0.38355 0.39479 0.43048 0.44680 0.46716 0.47623 0.48191 0.50222 0.50733 0.52043 0.52728 0.53269 0.54434 0.54858 0.56339 0.57877 0.58222 0.59479 0.61229 0.61720 0.62778 0.63342 0.63624 0.64020 0.64943 0.66135 0.66579 0.68431 0.70083 0.70216 0.71669 0.74077 0.74803 0.75633 0.76247 0.78891 0.79948 0.81773 0.82065 0.82107 0.83413 0.84797 0.85629 0.87203 0.87363 0.89268 0.89513 0.90958 0.91535 0.92370 0.93617 0.94134 0.94659 0.96496 0.98485 0.99110 1.01091 1.01380 1.03085 1.04036 1.04204 1.05793 1.07072 1.07526 1.11528 1.12871 1.16144 1.18254 1.20125 1.21380 1.22188 1.23343 1.24701 1.27518 1.29645 1.30561 1.32586 1.34263 1.36413 1.37706 1.38803 1.39393 1.40856 1.41736 1.44258 1.47377 1.48797 1.50155 1.52742 1.54268 1.57975 1.59296 1.64173 1.66087 1.68736 1.69886 1.71580 1.72310 1.73161 1.73744 1.75632 1.76688 1.77255 1.79740 1.81681 1.84227 1.84807 1.86090 1.86540 1.86976 1.88319 1.89143 1.90190 1.91652 1.91834 1.94214 1.95645 1.96389 1.98877 2.00392 2.02236 2.03171 2.03834 2.05035 2.05909 2.06458 2.06988 2.07985 2.09653 2.10021 2.11047 2.11524 2.12775 2.14157 2.15915 2.16835 2.17256 2.20643 2.21234 2.25546 2.27043 2.28593 2.29651 2.31007 2.31513 2.34753 2.35898 2.36581 2.37226 2.39769 2.41531 2.45209 2.46221 2.48677 2.49754 2.50465 2.52665 2.54543 2.56225 2.58409 2.59576 2.60986 2.62194 2.63009 2.64707 2.68021 2.68443 2.70461 2.72110 2.73833 2.75077 2.76939 2.78521 2.79108 2.80609 2.82210 2.83683 2.86052 2.86774 2.88694 2.89086 2.93372 2.94349 2.96638 2.99242 3.02180 3.07634 3.09959 3.15224 3.19464 3.20079 3.20953 3.21534 3.28427 3.30710 3.32784 3.36333 3.41544 3.42700 3.46162 3.47109 3.54201 3.63001 3.74871 3.90551 4.00479 4.10693 4.13965 4.20681 4.23901 4.28792 4.31737 4.41184 4.42927 4.46408 4.51999 4.55269 4.61645 4.66431 4.69755 4.89148 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.594633 -0.649725 -0.668837 -0.514485 -0.587291 0.480448 0.015013 -0.055425 0.101248 -0.089805 0.342778 -0.085515 0.280200 -0.322585 -0.134432 0.472850 -0.369362 0.138075 0.128863 0.132831 0.112986 0.125139 0.120031 0.119439 0.106880 0.137439 0.135510 0.122362 -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 O O O N N C C C C C C C C C C C C -0.594633 -0.649725 -0.668837 -0.514485 -0.587291 0.480448 0.015013 0.211513 0.234079 -0.089805 0.342778 0.027472 0.280200 0.042025 -0.027551 0.472850 0.025949 -1.00000 275.397 -3.841 235.173 -0.070 17.336 92.426 306.820 -19.273 309.421 -3.806 26.984 113.625 -10.3733 -4.3545 -0.0008 -0.0005 0.0005 9.7951 18.8046 42.9370 56.7377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4263 42.8388 56.2090 61.8269 94.0515 101.7066 165.3612 198.7025 209.2851 246.3157 259.1903 291.7050 295.8025 352.8372 377.6516 397.6680 429.3172 439.6139 485.3111 510.3134 541.3137 563.0436 643.3101 656.5152 709.9110 721.6414 746.3359 777.2589 789.2273 797.7541 811.6083 856.3494 877.4745 943.0316 968.7887 976.6545 1011.9708 1035.6417 1058.2844 1067.4826 1109.1522 1112.5836 1150.2407 1163.2506 1250.9453 1261.3944 1278.7333 1316.8810 1348.3451 1363.9408 1378.5915 1383.8534 1404.1729 1416.0935 1419.2688 1466.4481 1481.4281 1484.0810 1488.3862 1495.6357 1508.8608 1522.2612 1584.0425 1632.1824 1639.2265 1668.4342 1709.3928 3051.0735 3053.3807 3093.1934 3111.7027 3123.5565 3137.1212 3144.7993 3156.7568 3204.8971 3218.2265 3221.7913 1.0448 10.1522 6.2375 2.8018 4.0990 4.7530 6.8510 5.6473 1.3107 4.5196 2.3206 4.6772 7.0141 4.1677 3.5767 4.3552 8.9266 4.1597 5.2123 4.4496 3.9864 5.5469 4.1201 4.8724 6.8792 5.5893 8.6989 7.1358 3.3823 1.4763 3.7988 1.6466 5.6076 4.1703 2.2491 1.3733 1.3336 1.7923 1.5918 3.0876 2.1328 2.2282 1.7324 1.5798 2.0559 2.8587 2.0242 3.2472 4.3501 9.5642 2.3326 2.1631 1.5808 1.2804 1.3394 3.4300 1.0510 1.2079 1.1140 1.0487 1.1272 3.0315 5.3396 7.5181 7.3390 11.0508 11.8344 1.0374 1.0355 1.0632 1.1006 1.1032 1.1007 1.1026 1.1055 1.0881 1.0953 1.0904 0.0002 0.0110 0.0116 0.0063 0.0214 0.0290 0.1104 0.1314 0.0338 0.1616 0.0919 0.2345 0.3616 0.3057 0.3005 0.4058 0.9694 0.4737 0.7233 0.6827 0.6882 1.0361 1.0046 1.2373 2.0427 1.7150 2.8548 2.5400 1.2413 0.5536 1.4743 0.7115 2.5439 2.1851 1.2437 0.7718 0.8046 1.1326 1.0504 2.0730 1.5459 1.6251 1.3505 1.2595 1.8955 2.6799 1.9502 3.3178 4.6597 10.4832 2.6119 2.4407 1.8364 1.5128 1.5896 4.3459 1.3590 1.5675 1.4540 1.3822 1.5120 4.1390 7.8939 11.8004 11.6188 18.1244 20.3742 5.6901 5.6879 5.9937 6.2788 6.3415 6.3826 6.4249 6.4909 6.5848 6.6838 6.6684 0.2023 0.2638 2.4199 0.8104 0.2079 5.0861 3.1105 17.4674 3.3335 1.4370 3.6727 3.3215 10.7971 4.3220 1.6107 5.8750 6.6799 0.1874 11.7559 9.9055 13.6103 2.4390 2.5506 27.2593 0.8969 6.9280 145.7395 2.2161 2.5316 15.5117 55.2133 3.9335 35.2329 9.4779 6.5912 9.8603 0.2127 0.0159 9.9936 1.5939 8.0799 8.2322 80.5989 27.6375 29.6111 20.9483 214.6626 152.8876 95.4908 738.4449 10.9307 18.1733 17.4005 8.5064 12.3764 479.3228 8.8710 21.4455 7.2886 11.6015 11.1313 103.7293 50.9568 219.5718 256.3712 48.6740 1354.5288 25.1536 28.9257 36.4237 17.8452 33.2883 33.2205 25.6289 26.1859 4.6307 20.3990 3.6137 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 0.02 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.04 0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 -0.00 0.02 0.07 0.56 -0.24 -0.08 -0.40 -0.46 0.00 -0.11 0.48 -0.03 0.01 -0.11 0.06 -0.02 -0.43 -0.04 0.05 0.57 -0.00 0.01 -0.03 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.14 -0.01 -0.01 0.02 -0.00 -0.01 0.02 -0.01 0.01 -0.05 -0.01 -0.00 0.05 -0.01 -0.00 0.07 0.07 -0.07 -0.21 -0.01 -0.01 0.09 0.00 0.01 0.06 -0.01 -0.01 0.10 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