Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 18-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (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 282.14819999999986 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;10;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2154,-.3955,2.0109;.6943,2.5897,-1.0503;3.1323,-1.0771,-1.2686;-6.4572,.3869,-.1061;-5.9293,-1.6337,-.7823;2.1919,.4422,.2119;-5.6098,-.5159,-.3098;5.6115,-.6828,-.3502;6.7653,-.4989,.0824;7.8233,-.3336,.4754;.8224,.2863,-.2401;-.1419,.4938,.9477;-1.5919,.2255,.6144;.5683,1.2242,-1.4261;-2.5318,1.2177,.8367;-1.9504,-1.0064,.0933;3.2383,-.2653,-.353;-3.8698,.9706,.5289;-3.2883,-1.2533,-.2146;-4.248,-.2649,.0032;4.5554,.0907,.2964;.7354,-.7448,-.604;-.0263,1.5101,1.3447;1.2892,1.0315,-2.2285;-.4354,1.0728,-1.8359;2.3904,1.1467,.917;-2.2492,2.1837,1.2447;-1.22,-1.7927,-.0709;1.1498,-.2333,2.2255;-4.5899,1.7641,.7117;-3.5468,-2.2283,-.6199;.5196,3.122,-1.8452;4.4997,-.1476,1.3649;4.7332,1.1653,.1735; g16 Output=mol.log NProcShared=16 Mem=64Gb 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 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 6 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 12 29 14 32 17 7 7 11 17 26 20 9 21 10 12 14 22 13 23 15 16 24 25 18 27 19 28 21 20 30 20 31 33 34 1.4314 0.9724 1.4219 0.9725 1.2282 1.2548 1.2549 1.4506 1.3837 1.0163 1.4197 1.2459 1.46 1.1407 1.544 1.5332 1.0969 1.5118 1.0972 1.3847 1.3848 1.0958 1.0947 1.395 1.086 1.3949 1.0857 1.511 1.3949 1.087 1.3948 1.0871 1.0962 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 14 11 11 17 4 4 5 9 6 6 6 12 12 14 1 1 1 11 11 13 12 12 15 2 2 2 11 11 24 13 13 18 13 13 19 3 3 6 15 15 20 16 16 20 7 7 18 8 8 8 17 17 33 1 2 6 6 6 7 7 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 29 32 17 26 26 5 20 20 21 12 14 22 14 22 22 11 13 23 13 23 23 15 16 16 11 24 25 24 25 25 18 27 27 19 28 28 6 21 21 20 30 30 20 31 31 18 19 19 17 33 34 33 34 34 107.4676 107.08 122.1275 118.3649 119.3388 122.0077 118.9984 118.9939 115.9701 109.6025 109.3753 106.2178 114.1654 109.3918 107.7736 109.3921 107.032 106.285 113.9268 109.6971 110.1944 119.2406 119.2838 121.4756 111.6129 107.7059 108.2415 110.4769 110.912 107.7446 119.2555 121.4024 119.342 119.2636 121.8049 118.9266 125.2411 123.4578 111.3003 120.0054 117.9679 122.0266 120.0035 117.9779 122.0183 119.9836 120.02 119.9964 108.3821 110.6874 110.6336 108.8696 108.9158 109.3089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 8 8 9 9 10 10 33 33 -1 -2 180.2103 estimate D2E/DX2|estimate D2E/DX2 179.8735 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 29 29 29 32 32 32 17 17 17 26 26 26 11 11 26 26 4 4 5 5 9 9 9 6 6 6 14 14 14 22 22 22 6 6 6 12 12 12 22 22 22 1 1 11 11 23 23 12 12 16 16 12 12 15 15 13 13 27 27 13 13 28 28 3 3 3 6 6 6 15 15 30 30 16 16 31 31 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 14 14 14 11 11 11 11 11 11 17 17 17 17 20 20 20 20 21 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 11 13 23 11 24 25 12 14 22 12 14 22 3 21 3 21 18 19 18 19 17 33 34 1 13 23 1 13 23 1 13 23 2 24 25 2 24 25 2 24 25 15 16 15 16 15 16 18 27 18 27 19 28 19 28 20 30 20 30 20 31 20 31 8 33 34 8 33 34 7 19 7 19 7 18 7 18 55.6539 179.5381 -62.7111 -179.8946 58.6738 -57.5629 148.0185 -86.1156 29.9423 -36.7368 89.1291 -154.8129 -0.0015 179.6687 -175.2014 4.4689 0.0051 179.9962 179.9749 -0.034 -179.8374 -60.5113 60.812 -54.838 -174.5669 61.379 -177.9163 62.3547 -61.6994 61.2442 -58.4848 177.4611 -63.4928 56.3183 175.7219 59.7087 179.5199 -61.0765 -178.5565 -58.7454 60.6583 114.9777 -65.0466 -123.9692 56.0065 -0.1835 179.7922 179.9815 0.0244 0.0064 -179.9508 -179.9732 0.8462 0.0019 -179.1786 -0.0099 -179.9971 179.9482 -0.0391 -0.0068 -179.8302 179.1975 -0.6259 -0.0019 -120.465 120.4233 -179.6791 59.8577 -59.2539 179.9962 0.0051 -0.0171 179.9918 -179.9878 0.0033 -0.1717 179.8194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 34 1.00e+00 60 F Berny optimization. local minimum Step number 36 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00129 0.00217 0.00254 0.00349 0.00401 0.00452 0.00728 0.00911 0.01427 0.01718 0.01797 0.01947 0.02146 0.02157 0.02165 0.02188 0.02226 0.02268 0.02336 0.03972 0.04161 0.04794 0.05153 0.05514 0.05845 0.06128 0.06324 0.06590 0.07503 0.07955 0.08098 0.10868 0.11261 0.11436 0.13616 0.13728 0.14658 0.14854 0.15232 0.15597 0.15944 0.16015 0.16117 0.16305 0.17166 0.18299 0.19112 0.20347 0.21235 0.21773 0.22137 0.22369 0.23253 0.23433 0.24524 0.24814 0.25008 0.25200 0.26107 0.27571 0.28056 0.29839 0.30227 0.31040 0.32606 0.33666 0.34030 0.34092 0.34138 0.34168 0.34225 0.34880 0.35150 0.35170 0.35304 0.35414 0.37340 0.39295 0.41136 0.42419 0.42612 0.43197 0.44925 0.45303 0.46391 0.47299 0.47814 0.48100 0.52984 0.53142 0.77543 0.81482 0.86762 0.91732 1.41598 -9.25455910e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.68523 1.83114 2.69831 1.82591 2.31442 2.33195 2.33184 2.76413 2.58070 1.91530 2.76505 2.33009 2.78270 2.15890 2.94752 2.88576 2.06523 2.86210 2.07622 2.65118 2.64992 2.07399 2.07312 2.62777 2.05137 2.62833 2.04737 2.89332 2.63640 2.04503 2.63651 2.04529 2.07229 2.07512 1.85591 1.88950 2.14617 2.01459 2.07362 2.15635 2.06331 2.06353 2.01180 1.89722 1.91152 1.86447 1.98397 1.89225 1.91057 1.91646 1.88941 1.92787 1.95984 1.87737 1.89304 2.09570 2.10486 2.08258 1.87219 1.94259 1.94584 1.89737 1.92033 1.88522 2.10853 2.08637 2.08827 2.10573 2.08274 2.09462 2.16247 2.14389 1.97678 2.06901 2.12005 2.09411 2.07180 2.11923 2.09215 2.07673 2.07773 2.12872 1.89752 1.93673 1.93822 1.92551 1.88735 1.87803 3.25510 3.06295 0.87472 3.01989 -1.19299 2.97805 0.90455 -1.20172 2.08877 -2.01738 0.05025 -1.38807 0.78896 2.85659 -0.20176 2.93084 -2.99739 0.13522 0.00072 3.13899 3.14124 -0.00368 3.02868 -1.13385 0.95424 -0.95783 -3.06087 1.14082 -3.09151 1.08863 -0.99286 1.06283 -1.04021 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2.31442 2.33195 2.33184 2.76413 2.58070 1.91530 2.76505 2.33009 2.78270 2.15890 2.94752 2.88576 2.06523 2.86210 2.07622 2.65118 2.64992 2.07399 2.07312 2.62777 2.05137 2.62833 2.04737 2.89332 2.63640 2.04503 2.63651 2.04529 2.07229 2.07512 1.85591 1.88950 2.14617 2.01459 2.07362 2.15635 2.06331 2.06353 2.01180 1.89722 1.91152 1.86447 1.98397 1.89225 1.91057 1.91646 1.88941 1.92787 1.95984 1.87737 1.89304 2.09569 2.10486 2.08258 1.87219 1.94259 1.94584 1.89737 1.92033 1.88522 2.10853 2.08637 2.08827 2.10573 2.08274 2.09462 2.16247 2.14390 1.97678 2.06901 2.12005 2.09411 2.07180 2.11923 2.09215 2.07673 2.07773 2.12872 1.89752 1.93673 1.93822 1.92551 1.88735 1.87803 3.25510 3.06295 0.87472 3.01990 -1.19299 2.97805 0.90455 -1.20172 2.08878 -2.01737 0.05025 -1.38807 0.78897 2.85660 -0.20176 2.93084 -2.99738 0.13522 0.00072 3.13898 3.14124 -0.00368 3.02874 -1.13378 0.95430 -0.95783 -3.06087 1.14082 -3.09151 1.08863 -0.99286 1.06283 -1.04022 -3.12171 -1.08071 1.02174 3.08295 1.04504 -3.13569 -1.07448 -3.11948 -1.01703 1.04418 2.58991 -0.56252 -1.57467 1.55609 0.49763 -2.65480 3.12510 -0.01008 -0.00580 -3.14098 -3.12811 0.02856 0.00273 -3.12378 0.00524 3.13956 3.14041 -0.00846 0.00076 -3.13879 3.12717 -0.01238 -0.32305 -2.45056 1.78306 2.82742 0.69991 -1.34965 3.13649 -0.00167 0.00207 -3.13610 -3.13947 -0.00131 0.00011 3.13827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000175 0.000019 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.203449e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 6 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 12 29 14 32 17 7 7 11 17 26 20 9 21 10 12 14 22 13 23 15 16 24 25 18 27 19 28 21 20 30 20 31 33 34 1.421 0.969 1.4279 0.9662 1.2247 1.234 1.234 1.4627 1.3656 1.0135 1.4632 1.233 1.4725 1.1424 1.5598 1.5271 1.0929 1.5146 1.0987 1.4029 1.4023 1.0975 1.0971 1.3906 1.0855 1.3909 1.0834 1.5311 1.3951 1.0822 1.3952 1.0823 1.0966 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 14 11 11 17 4 4 5 9 6 6 6 12 12 14 1 1 1 11 11 13 12 12 15 2 2 2 11 11 24 13 13 18 13 13 19 3 3 6 15 15 20 16 16 20 7 7 18 8 8 8 17 17 33 1 2 6 6 6 7 7 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 29 32 17 26 26 5 20 20 21 12 14 22 14 22 22 11 13 23 13 23 23 15 16 16 11 24 25 24 25 25 18 27 27 19 28 28 6 21 21 20 30 30 20 31 31 18 19 19 17 33 34 33 34 34 106.336 108.2605 122.9663 115.4272 118.8095 123.5495 118.219 118.2315 115.2679 108.7025 109.5221 106.8264 113.673 108.418 109.4676 109.8052 108.2554 110.4591 112.2908 107.5656 108.4632 120.0745 120.5996 119.323 107.2688 111.3023 111.4882 108.7116 110.0266 108.0149 120.8098 119.5402 119.6491 120.6493 119.3321 120.0129 123.9006 122.8361 113.2612 118.5453 121.4699 119.9835 118.7054 121.423 119.8715 118.9881 119.0452 121.9664 108.7199 110.9664 111.0521 110.3234 108.1373 107.6032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 8 9 10 33 -1 186.5034 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 29 29 29 32 32 32 17 17 17 26 26 26 11 11 26 26 4 4 5 5 9 9 9 6 6 6 14 14 14 22 22 22 6 6 6 12 12 12 22 22 22 1 1 11 11 23 23 12 12 16 16 12 12 15 15 13 13 27 27 13 13 28 28 3 3 3 6 6 6 15 15 30 30 16 16 31 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 12 12 12 14 14 14 11 11 11 11 11 11 17 17 17 17 20 20 20 20 21 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 11 13 23 11 24 25 12 14 22 12 14 22 3 21 3 21 18 19 18 19 17 33 34 1 13 23 1 13 23 1 13 23 2 24 25 2 24 25 2 24 25 15 16 15 16 15 16 18 27 18 27 19 28 19 28 20 30 20 30 20 31 20 31 8 33 34 8 33 34 7 19 7 19 7 18 7 50.118 173.0272 -68.3533 170.6298 51.8267 -68.8535 119.6777 -115.5873 2.879 -79.5307 45.2043 163.6706 -11.5601 167.9248 -171.7376 7.7473 0.0412 179.8506 179.9799 -0.2107 173.5305 -64.9645 54.6737 -54.8796 -175.3749 65.3644 -177.1305 62.3741 -56.8865 60.8956 -59.5998 -178.8604 -61.9203 58.5414 176.6402 59.8766 -179.6618 -61.563 -178.7333 -58.2716 59.8272 148.3905 -32.2301 -90.2224 89.1569 28.5116 -152.1091 179.0547 -0.5775 -0.3326 -179.9648 -179.2275 1.6364 0.1565 -178.9796 0.3004 179.8835 179.9323 -0.4846 0.0434 -179.8395 179.1736 -0.7093 -18.5103 -140.4075 102.1611 161.9985 40.1013 -77.33 179.7079 -0.0957 0.1185 -179.6851 -179.8785 -0.075 0.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.14819999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;10;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2154,-.3955,2.0109;.6943,2.5897,-1.0503;3.1323,-1.0771,-1.2686;-6.4572,.3869,-.1061;-5.9293,-1.6337,-.7823;2.1919,.4422,.2119;-5.6098,-.5159,-.3098;5.6115,-.6828,-.3502;6.7653,-.4989,.0824;7.8233,-.3336,.4754;.8224,.2863,-.2401;-.1419,.4938,.9477;-1.5919,.2255,.6144;.5683,1.2242,-1.4261;-2.5318,1.2177,.8367;-1.9504,-1.0064,.0933;3.2383,-.2653,-.353;-3.8698,.9706,.5289;-3.2883,-1.2533,-.2146;-4.248,-.2649,.0032;4.5554,.0907,.2964;.7354,-.7448,-.604;-.0263,1.5101,1.3447;1.2892,1.0315,-2.2285;-.4354,1.0728,-1.8359;2.3904,1.1467,.917;-2.2492,2.1837,1.2447;-1.22,-1.7927,-.0709;1.1498,-.2333,2.2255;-4.5899,1.7641,.7117;-3.5468,-2.2283,-.6199;.5196,3.122,-1.8452;4.4997,-.1476,1.3649;4.7332,1.1653,.1735; 0.000000 4.302524 0.000000 4.441622 4.408732 0.000000 7.043964 7.542400 9.770016 0.000000 6.862393 7.860090 9.091693 2.195165 0.000000 2.800838 2.906495 2.320454 8.655121 8.441071 0.000000 6.271611 7.066454 8.812409 1.254842 1.254916 7.877604 0.000000 5.897053 5.947962 2.673081 12.118472 11.587967 3.643521 11.222614 0.000000 6.828689 6.905034 3.918955 13.253478 12.774519 4.671020 12.381325 1.245880 0.000000 7.761555 7.854686 5.059625 14.310484 13.871052 5.690691 13.457264 2.386549 1.140674 0.000000 2.429054 2.445094 2.872683 7.281528 7.040301 1.450565 6.482405 4.887408 6.003216 7.064617 0.000000 1.431402 3.013973 4.254421 6.403510 6.404151 2.447588 5.700766 6.014195 7.031615 8.021974 1.543956 0.000000 2.366894 3.686106 5.249812 4.921007 4.921426 3.811313 4.188955 7.324236 8.405389 9.432810 2.561779 1.511811 0.000000 3.815879 1.421862 3.448896 7.197300 7.127473 2.435292 6.514829 5.498007 6.606622 7.660122 1.533238 2.583175 3.134885 0.000000 3.395330 3.981316 6.463778 4.121634 4.721721 4.827537 3.714016 8.445944 9.484290 10.476887 3.643853 2.499595 1.384662 3.838089 0.000000 2.956531 4.608058 5.262472 4.721471 4.122114 4.389893 3.714066 7.581803 8.730470 9.804278 3.077442 2.500254 1.384791 3.691612 2.416048 0.000000 3.839648 3.887054 1.228242 9.720548 9.279101 1.383698 8.851754 2.409646 3.561442 4.659736 2.480641 3.700514 4.950513 3.240224 6.075255 5.260325 0.000000 4.555372 5.093758 7.513553 2.727374 3.569757 6.092939 2.437355 9.664450 10.745424 11.765729 4.803787 3.781530 2.398189 4.856240 1.395007 2.789690 7.268444 0.000000 4.238465 5.597155 6.508922 3.569868 2.727979 5.752323 2.437660 8.919097 10.086238 11.170927 4.389632 3.781948 2.398304 4.741213 2.789868 1.394897 6.602409 2.415919 0.000000 4.895902 5.803872 7.532992 2.305939 2.305947 6.481964 1.419672 9.874678 11.016070 12.080727 5.106072 4.281094 2.769282 5.239949 2.416230 2.415969 7.494769 1.394939 1.394774 0.000000 4.691642 4.792358 2.416236 11.023933 10.680172 2.390988 10.201310 1.460048 2.297190 3.300188 3.776424 4.759339 6.156995 4.488741 7.196559 6.600781 1.511029 8.474212 7.974402 8.815456 0.000000 2.688887 3.364486 2.509431 7.298092 6.726081 2.048427 6.356140 4.883094 6.073821 7.181401 1.096886 2.170612 2.800412 2.140264 4.074508 2.787146 2.560748 5.043206 4.074355 5.043141 4.012628 0.000000 2.033114 2.724119 4.847648 6.687516 7.018049 2.709992 6.165835 6.282220 7.194117 8.109940 2.174757 1.097196 2.152821 2.848266 2.573148 3.406015 4.085565 3.965991 4.550653 4.772106 4.909746 3.076068 0.000000 4.600205 2.042070 2.960510 8.057717 7.829529 2.667901 7.326122 5.014889 6.137594 7.202016 2.174157 3.524970 4.127039 1.095754 4.902057 4.476472 2.999697 5.849978 5.498146 6.109151 4.234181 2.470007 3.837624 0.000000 4.168611 2.048017 4.203853 6.302757 6.214351 3.390258 5.623821 6.469500 7.615786 8.690581 2.178812 2.858288 2.838905 1.094656 3.399806 3.215604 4.181576 4.171070 4.022237 4.439330 5.515370 2.488377 3.236481 1.769205 0.000000 2.881948 2.971409 3.205082 8.938907 8.935080 1.016311 8.262716 3.915144 4.748085 5.648248 2.130210 2.615294 4.098645 2.969204 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5.434145 0.000000 5.400579 4.709027 3.006129 11.224080 11.183453 2.812058 10.587515 2.129771 2.588445 3.457651 4.109474 5.266595 6.602276 4.522523 7.384338 7.313926 2.144012 8.661274 8.601759 9.185647 1.098105 4.368162 5.384505 4.069081 5.564131 2.711989 7.148727 7.023303 4.651179 9.372890 9.276858 5.140693 1.771082 0.000000 0.9441795 0.1000866 0.0947093 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 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000405748 -0.006588655 0.002432034 0.000644678 0.007363559 0.007026242 -0.006195050 0.005728328 0.007281223 0.017862994 -0.014766649 -0.002665560 0.008986861 0.019699711 0.008916184 0.013231450 -0.012529505 0.000145104 -0.044449866 -0.008106853 -0.010336001 0.027119098 -0.007952929 -0.003548276 -0.028031208 0.009174678 0.004546525 0.005384579 -0.005175062 -0.004631722 -0.001156246 0.008500097 -0.011354054 0.011106526 -0.000903167 0.012072185 0.025686313 0.007699994 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2.72653 2.75604 2.77361 2.77938 2.79728 2.81822 2.83782 2.85620 2.87039 2.87647 2.88340 2.89148 2.89410 2.91516 2.92352 2.96152 2.96499 2.99795 3.01555 3.04073 3.06232 3.07776 3.10221 3.10944 3.13643 3.19685 3.24593 3.27157 3.29122 3.31495 3.34849 3.37422 3.41294 3.42273 3.45923 3.48997 3.49650 3.51931 3.52587 3.53474 3.71824 3.76097 3.79959 3.91463 3.96099 3.97676 4.05348 4.12015 4.12803 4.15215 4.18345 4.19151 4.22145 4.32403 4.40487 4.43016 4.50558 4.57131 4.60620 4.76346 4.82782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N N 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 H -0.576786 -0.564691 -0.540342 -0.424440 -0.424366 -0.554849 0.385831 -0.418124 0.456076 -0.284745 0.029167 0.137763 0.099325 0.051086 -0.132555 -0.121412 0.593134 -0.093422 -0.093226 0.255294 -0.117446 0.139951 0.113536 0.117158 0.113946 0.296696 0.126183 0.127224 0.331799 0.142788 0.142048 0.341071 0.167178 0.179150 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5653 8.6329 0.0491 9.7658 -185.8157 -113.7221 -117.6836 13.2902 -1.1450 -6.3224 -46.7419 25.3517 21.3902 13.2902 -1.1450 -6.3224 116.4108 60.5855 -20.3828 -7.2818 127.2113 46.8444 10.6225 18.8645 -16.2866 -4.9472 -16273.1346 -892.7096 -432.0385 177.7172 -502.7437 33.3896 -29.1426 -115.7648 44.1726 -2216.0946 -1980.1270 -230.8061 -30.5223 -57.2407 17.8401 0 -1076.7475258 7.962E-9 1.775E-6 -34.751427,18.8483548,15.9030722,9.8809582,-0.8512754,-4.7005126 C01 [X(C11H13N5O5)] 1.7961119 3.3964537 0.0193097 0.000000693 -0.000000706 -0.000000518 -0.000001975 0.000000632 0.000001347 0.000001356 0.000002619 -0.000000648 -0.000000136 -0.000004629 -0.000000292 0.000001552 -0.000004425 -0.000001371 -0.000000317 0.000001636 0.000000250 0.000000767 -0.000004193 -0.000000778 0.000001004 0.000004169 -0.000000353 0.000000637 0.000005025 -0.000000112 0.000000641 0.000005831 0.000000101 -0.000000213 0.000000732 0.000000131 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;10;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3521,-.7735,1.7685;.5881,2.8239,-.3785;2.9436,-1.3932,-.7565;-6.3335,.4092,-.5789;-5.9873,-1.7376,-.5871;2.2026,.5739,.1446;-5.6021,-.5748,-.4385;5.4971,-.9939,.0916;6.6942,-.7255,.2152;7.827,-.6206,.3194;.8106,.4558,-.2888;-.0958,.3152,.9728;-1.5473,.0746,.6134;.4489,1.6464,-1.1741;-2.4189,1.1607,.4433;-2.0317,-1.2292,.4345;3.1718,-.3175,-.2173;-3.7496,.9582,.0942;-3.3606,-1.4506,.0888;-4.2021,-.3503,-.0774;4.5884,.1647,.1066;.7376,-.4663,-.8708;-.0282,1.256,1.5361;1.1292,1.6643,-2.0352;-.5748,1.5358,-1.5526;2.4808,1.4929,.4692;-2.0475,2.1715,.5803;-1.363,-2.0687,.5821;1.3057,-.6495,1.8881;-4.4315,1.788,-.0379;-3.7483,-2.4516,-.0498;.5084,3.5924,-.9586;4.6066,.665,1.0823;4.8794,.9042,-.6512; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.14819999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;6;7;8;9;10;1;2;3;4;5;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3521,-.7735,1.7685;.5881,2.8239,-.3785;2.9436,-1.3932,-.7565;-6.3335,.4092,-.5789;-5.9873,-1.7376,-.5871;2.2026,.5739,.1446;-5.6021,-.5748,-.4385;5.4971,-.9939,.0916;6.6942,-.7255,.2152;7.827,-.6206,.3194;.8106,.4558,-.2888;-.0958,.3152,.9728;-1.5473,.0746,.6134;.4489,1.6464,-1.1741;-2.4189,1.1607,.4433;-2.0317,-1.2292,.4345;3.1718,-.3175,-.2173;-3.7496,.9582,.0942;-3.3606,-1.4506,.0888;-4.2021,-.3503,-.0774;4.5884,.1647,.1066;.7376,-.4663,-.8708;-.0282,1.256,1.5361;1.1292,1.6643,-2.0352;-.5748,1.5358,-1.5526;2.4808,1.4929,.4692;-2.0475,2.1715,.5803;-1.363,-2.0687,.5821;1.3057,-.6495,1.8881;-4.4315,1.788,-.0379;-3.7483,-2.4516,-.0498;.5084,3.5924,-.9586;4.6066,.665,1.0823;4.8794,.9042,-.6512; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 6 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 12 29 14 32 17 7 7 11 17 26 20 9 21 10 12 14 22 13 23 15 16 24 25 18 27 19 28 21 20 30 20 31 33 34 1.421 0.969 1.4279 0.9662 1.2247 1.234 1.234 1.4627 1.3656 1.0135 1.4632 1.233 1.4725 1.1424 1.5598 1.5271 1.0929 1.5146 1.0987 1.4029 1.4023 1.0975 1.0971 1.3906 1.0855 1.3909 1.0834 1.5311 1.3951 1.0822 1.3952 1.0823 1.0966 1.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 14 11 11 17 4 4 5 9 6 6 6 12 12 14 1 1 1 11 11 13 12 12 15 2 2 2 11 11 24 13 13 18 13 13 19 3 3 6 15 15 20 16 16 20 7 7 18 8 8 8 17 17 33 1 2 6 6 6 7 7 7 8 11 11 11 11 11 11 12 12 12 12 12 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 8 8 9 9 10 10 33 33 -1 -2 186.5034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4942 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 29 29 29 32 32 32 17 17 17 26 26 26 11 11 26 26 4 4 5 5 9 9 9 6 6 6 14 14 14 22 22 22 6 6 6 12 12 12 22 22 22 1 1 11 11 23 23 12 12 16 16 12 12 15 15 13 13 27 27 13 13 28 28 3 3 3 6 6 6 15 15 30 30 16 16 31 31 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 14 14 14 11 11 11 11 11 11 17 17 17 17 20 20 20 20 21 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 11 13 23 11 24 25 12 14 22 12 14 22 3 21 3 21 18 19 18 19 17 33 34 1 13 23 1 13 23 1 13 23 2 24 25 2 24 25 2 24 25 15 16 15 16 15 16 18 27 18 27 19 28 19 28 20 30 20 30 20 31 20 31 8 33 34 8 33 34 7 19 7 19 7 18 7 18 50.118 173.0272 -68.3533 170.6298 51.8267 -68.8535 119.6777 -115.5873 2.879 -79.5307 45.2043 163.6706 -11.5601 167.9248 -171.7376 7.7473 0.0412 179.8506 179.9799 -0.2107 173.5305 -64.9645 54.6737 -54.8796 -175.3749 65.3644 -177.1305 62.3741 -56.8865 60.8956 -59.5998 -178.8604 -61.9203 58.5414 176.6402 59.8766 -179.6618 -61.563 -178.7333 -58.2716 59.8272 148.3905 -32.2301 -90.2224 89.1569 28.5116 -152.1091 179.0547 -0.5775 -0.3326 -179.9648 -179.2275 1.6364 0.1565 -178.9796 0.3004 179.8835 179.9323 -0.4846 0.0434 -179.8395 179.1736 -0.7093 -18.5103 -140.4075 102.1611 161.9985 40.1013 -77.33 179.7079 -0.0957 0.1185 -179.6851 -179.8785 -0.075 0.0063 179.8098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00131 0.00219 0.00248 0.00256 0.00289 0.00384 0.00493 0.00679 0.00786 0.01686 0.01729 0.01782 0.01801 0.01981 0.02148 0.02351 0.02512 0.02808 0.02810 0.03853 0.03975 0.04775 0.04978 0.05161 0.05508 0.05766 0.06453 0.06530 0.06663 0.07308 0.07525 0.09973 0.10207 0.10798 0.11072 0.11295 0.11609 0.11715 0.12560 0.12633 0.12959 0.14277 0.15674 0.15805 0.16553 0.16851 0.17442 0.17757 0.17931 0.19052 0.19072 0.19370 0.19695 0.20828 0.22679 0.22776 0.23185 0.24568 0.24681 0.25315 0.27927 0.29287 0.29775 0.30590 0.32143 0.32338 0.32635 0.32809 0.33245 0.33673 0.33828 0.34767 0.35218 0.36162 0.36226 0.36828 0.36947 0.38012 0.38199 0.38675 0.39426 0.42632 0.44682 0.45551 0.46281 0.46985 0.47152 0.51581 0.51692 0.52586 0.58312 0.71131 0.76474 0.82551 1.20839 Angle between quadratic step and forces= 83.15 degrees. 1 2 0.00001242 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.68523 1.83114 2.69831 1.82591 2.31442 2.33195 2.33184 2.76413 2.58070 1.91530 2.76505 2.33009 2.78270 2.15890 2.94752 2.88576 2.06523 2.86210 2.07622 2.65118 2.64992 2.07399 2.07312 2.62777 2.05137 2.62833 2.04737 2.89332 2.63640 2.04503 2.63651 2.04529 2.07229 2.07512 1.85591 1.88950 2.14617 2.01459 2.07362 2.15635 2.06331 2.06353 2.01180 1.89722 1.91152 1.86447 1.98397 1.89225 1.91057 1.91646 1.88941 1.92787 1.95984 1.87737 1.89304 2.09570 2.10486 2.08258 1.87219 1.94259 1.94584 1.89737 1.92033 1.88522 2.10853 2.08637 2.08827 2.10573 2.08274 2.09462 2.16247 2.14389 1.97678 2.06901 2.12005 2.09411 2.07180 2.11923 2.09215 2.07673 2.07773 2.12872 1.89752 1.93673 1.93822 1.92551 1.88735 1.87803 3.25510 3.06295 0.87472 3.01989 -1.19299 2.97805 0.90455 -1.20172 2.08877 -2.01738 0.05025 -1.38807 0.78896 2.85659 -0.20176 2.93084 -2.99739 0.13522 0.00072 3.13899 3.14124 -0.00368 3.02868 -1.13385 0.95424 -0.95783 -3.06087 1.14082 -3.09151 1.08863 -0.99286 1.06283 -1.04021 -3.12170 -1.08071 1.02174 3.08295 1.04504 -3.13569 -1.07448 -3.11948 -1.01703 1.04418 2.58990 -0.56252 -1.57468 1.55608 0.49762 -2.65480 3.12509 -0.01008 -0.00580 -3.14098 -3.12811 0.02856 0.00273 -3.12378 0.00524 3.13956 3.14041 -0.00846 0.00076 -3.13879 3.12717 -0.01238 -0.32307 -2.45057 1.78305 2.82741 0.69990 -1.34966 3.13650 -0.00167 0.00207 -3.13610 -3.13947 -0.00131 0.00011 3.13827 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 2.68523 1.83114 2.69831 1.82591 2.31442 2.33195 2.33184 2.76412 2.58070 1.91530 2.76505 2.33009 2.78270 2.15890 2.94752 2.88576 2.06523 2.86210 2.07622 2.65118 2.64992 2.07399 2.07312 2.62777 2.05137 2.62833 2.04737 2.89332 2.63640 2.04503 2.63651 2.04529 2.07229 2.07512 1.85591 1.88950 2.14617 2.01459 2.07362 2.15635 2.06331 2.06353 2.01180 1.89722 1.91152 1.86447 1.98397 1.89225 1.91057 1.91646 1.88941 1.92787 1.95984 1.87737 1.89304 2.09569 2.10486 2.08258 1.87219 1.94259 1.94584 1.89737 1.92033 1.88522 2.10853 2.08637 2.08827 2.10573 2.08274 2.09462 2.16247 2.14389 1.97678 2.06901 2.12005 2.09411 2.07180 2.11923 2.09215 2.07673 2.07773 2.12872 1.89752 1.93673 1.93822 1.92551 1.88735 1.87803 3.25510 3.06295 0.87472 3.01990 -1.19299 2.97805 0.90454 -1.20172 2.08877 -2.01738 0.05025 -1.38807 0.78897 2.85660 -0.20176 2.93085 -2.99739 0.13521 0.00072 3.13898 3.14124 -0.00368 3.02872 -1.13381 0.95427 -0.95783 -3.06087 1.14082 -3.09151 1.08863 -0.99286 1.06283 -1.04021 -3.12170 -1.08071 1.02174 3.08295 1.04504 -3.13569 -1.07448 -3.11949 -1.01703 1.04418 2.58991 -0.56251 -1.57467 1.55609 0.49763 -2.65480 3.12510 -0.01008 -0.00580 -3.14098 -3.12811 0.02856 0.00273 -3.12378 0.00524 3.13956 3.14041 -0.00846 0.00076 -3.13879 3.12717 -0.01238 -0.32306 -2.45057 1.78305 2.82741 0.69991 -1.34966 3.13649 -0.00167 0.00207 -3.13610 -3.13947 -0.00131 0.00011 3.13827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000111 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.695662e-12 6-31G(d,p) (6D, 7F) 34 34 34 1.00e+00 60 F 0.000000 4.195966 0.000000 3.670934 4.845112 0.000000 7.183782 7.333455 9.452213 0.000000 6.831359 8.005432 8.939148 2.174521 0.000000 2.806598 2.818250 2.287080 8.568315 8.541307 0.000000 6.353218 7.062104 8.590691 1.234016 1.233958 7.910342 0.000000 5.415855 6.236521 2.720145 11.932345 11.528470 3.648874 11.119758 0.000000 6.529701 7.087656 3.931569 13.101102 12.747120 4.676292 12.314597 1.233028 0.000000 7.615611 8.046933 5.059904 14.226302 13.889054 5.752497 13.450587 2.370620 1.142440 0.000000 2.440062 2.380211 2.861327 7.150139 7.149250 1.462712 6.496724 4.920298 6.022137 7.124508 0.000000 1.420963 2.930331 3.891923 6.428489 6.430985 2.456728 5.753545 5.811247 6.910931 8.004603 1.559761 0.000000 2.379359 3.619695 4.919245 4.943820 4.943609 3.811942 4.239073 7.144023 8.289791 9.404642 2.553203 1.514557 0.000000 3.811018 1.427886 3.954312 6.920012 7.295307 2.442201 6.487690 5.835776 6.823403 7.861631 1.527077 2.584094 3.106509 0.000000 3.629826 3.533134 6.059524 4.115133 4.711292 4.668137 3.731324 8.211453 9.308991 10.400294 3.385589 2.528193 1.402944 3.328055 0.000000 2.769437 4.894006 5.118473 4.713471 4.116972 4.611347 3.733410 7.540251 8.743149 9.878142 3.382424 2.534259 1.402276 4.124291 2.421063 0.000000 3.478832 4.070608 1.224737 9.539908 9.275956 1.365649 8.780493 2.441262 3.572209 4.695833 2.485647 3.534684 4.807675 3.490863 5.820405 5.322822 0.000000 4.756664 4.745440 7.144998 2.726058 3.569240 5.964774 2.462908 9.450446 10.579285 11.685898 4.603701 3.812505 2.429057 4.439530 1.390554 2.802063 7.044844 0.000000 4.130856 5.837943 6.360827 3.569741 2.727492 5.920380 2.463681 8.869419 10.081658 11.220702 4.601689 3.815522 2.426800 5.069383 2.798503 1.390850 6.636989 2.440061 0.000000 4.932261 5.754241 7.253204 2.317605 2.317707 6.474817 1.463201 9.721938 10.906628 12.038650 5.081440 4.290348 2.775875 5.178897 2.394593 2.396885 7.375267 1.395124 1.395183 0.000000 4.646296 4.827882 2.424409 10.946105 10.767821 2.420889 10.231832 1.472542 2.288842 3.339280 3.809555 4.765956 6.157217 4.579323 7.085654 6.773166 1.531079 8.375606 8.111440 8.807430 0.000000 2.685023 3.330192 2.395476 7.131126 6.849970 2.063824 6.355430 4.884336 6.060281 7.190239 1.092871 2.168953 2.777851 2.153772 3.786524 3.155182 2.524748 4.805794 4.322641 5.004367 4.022664 0.000000 2.077895 2.550183 4.594169 6.704289 6.998685 2.716277 6.190286 6.138210 7.131752 8.167409 2.162022 1.098687 2.134239 2.779396 2.630312 3.376951 3.973763 4.002032 4.530499 4.754458 4.954504 3.057220 0.000000 4.584179 2.093325 3.778285 7.706334 8.019629 2.663190 7.271405 5.537825 6.461018 7.458262 2.147511 3.516845 4.087226 1.097506 4.357153 4.945964 3.377053 5.369793 5.862754 6.026043 4.336133 2.459369 3.776264 0.000000 4.149932 2.095232 4.646684 5.948152 6.398696 3.394055 5.565096 6.780112 7.815138 8.873797 2.164002 2.845482 2.787920 1.097050 2.743172 3.703569 4.388007 3.622828 4.401569 4.346340 5.593829 2.489129 3.149165 1.775601 0.000000 3.369912 2.464235 3.169558 8.942358 9.124803 1.013534 8.392470 3.927366 4.768439 5.750710 2.107095 2.877442 4.272975 2.617689 4.911011 5.270083 2.055790 6.264529 6.552179 6.953933 2.517346 2.944971 2.736754 2.850960 3.664170 0.000000 3.980294 2.879401 6.277332 4.777021 5.671584 4.561279 4.606058 8.196253 9.216417 10.264941 3.444932 2.721908 2.156010 3.096070 1.085539 3.403836 5.837145 2.146041 3.884028 3.381462 6.948791 4.101326 2.414332 4.145954 2.668771 4.580221 0.000000 2.454959 5.354128 4.560107 5.673976 4.781367 4.459636 4.609098 6.961055 8.176590 9.307096 3.443240 2.727904 2.151430 4.490986 3.400501 1.083419 4.926464 3.885377 2.148424 3.383553 6.374402 3.015185 3.707540 5.195794 4.262726 5.241444 4.295114 0.000000 0.968998 4.209086 3.198388 8.097167 7.778101 2.311042 7.289464 4.573155 5.642703 6.707403 2.491087 1.932009 3.207592 3.921941 4.385943 3.686038 2.832901 5.599841 5.064877 5.855595 3.822631 2.822733 2.352513 4.558133 4.488873 2.825630 4.572958 3.292635 0.000000 5.719075 5.136692 8.064055 2.410701 3.892600 6.746799 2.667142 10.311794 11.408924 12.498040 5.414584 4.689260 3.417443 5.012984 2.162396 3.884056 7.891536 1.082183 3.413487 2.150934 9.165950 5.700558 4.706365 5.909802 4.151219 6.937234 2.492605 4.967384 6.524314 0.000000 4.789117 6.836838 6.811787 3.891926 2.410771 6.678662 2.666474 9.360642 10.587474 11.725030 5.412307 4.694819 3.415489 5.972746 3.880615 2.162296 7.243610 3.412831 1.082323 2.149914 8.738961 4.973819 5.486402 6.683678 5.313073 7.391217 4.966153 2.497113 5.704856 4.294311 0.000000 5.150027 0.966231 5.552254 7.555726 8.410814 3.633011 7.414493 6.857391 7.634545 8.540765 3.221565 3.851665 4.367174 1.958843 4.055525 5.624994 4.788614 5.116401 6.441919 6.205614 5.434134 4.066156 3.459798 2.293882 2.399109 3.215131 3.304498 6.158265 5.170415 5.339146 7.448152 0.000000 4.543196 4.789839 3.222327 11.068446 10.990483 2.581978 10.395552 2.127568 2.653982 3.550506 4.041437 4.716644 6.199887 4.831153 7.071818 6.933554 2.170954 8.419450 8.302913 8.942472 1.096607 4.479216 4.694291 4.775927 5.877698 2.362206 6.840875 6.584763 3.643227 9.176239 8.988799 5.434145 0.000000 5.400579 4.709027 3.006129 11.224080 11.183453 2.812058 10.587515 2.129771 2.588445 3.457651 4.109474 5.266595 6.602276 4.522523 7.384338 7.313926 2.144012 8.661274 8.601759 9.185647 1.098105 4.368162 5.384505 4.069081 5.564131 2.711989 7.148727 7.023303 4.651179 9.372890 9.276858 5.140693 1.771082 0.000000 0.9441795 0.1000866 0.0947093 1 -1076.74752577 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=2647860905. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 3.07D+02 7.49D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.77D+02 4.18D+00. 102 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 1.80D+00 1.52D-01. 102 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 7.44D-03 1.06D-02. 102 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 2.64D-05 4.72D-04. 88 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 3.69D-08 1.72D-05. 30 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 3.14D-11 6.22D-07. 3 vectors produced by pass 7 Test12= 2.33D-14 1.00D-09 XBig12= 2.51D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 631 with 105 vectors. Isotropic polarizability for W= 0.000000 218.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT20711.200S 2021-09-18T22:42:42.000 -14.57952 -14.52056 -14.41312 -14.39128 -14.37302 -10.30725 -10.25314 -10.25278 -10.25124 -10.24153 -10.23760 -10.22122 -10.21840 -10.21799 -10.21046 -10.20853 -1.23044 -1.14639 -1.05604 -1.05183 -1.03321 -1.02814 -0.98806 -0.93536 -0.89061 -0.82162 -0.79153 -0.77031 -0.75778 -0.71990 -0.66519 -0.63468 -0.62981 -0.60091 -0.58650 -0.56377 -0.55277 -0.54103 -0.53767 -0.53027 -0.52395 -0.52085 -0.51063 -0.49604 -0.48797 -0.48485 -0.46749 -0.46064 -0.45670 -0.45225 -0.44811 -0.44153 -0.43336 -0.41582 -0.39238 -0.38875 -0.38776 -0.37741 -0.36576 -0.35614 -0.34162 -0.31904 -0.31818 -0.31395 -0.29894 -0.29551 -0.28356 -0.28062 -0.27376 -0.27072 -0.26308 -0.25532 -0.09576 -0.03427 -0.02362 -0.00228 0.00145 0.01565 0.06741 0.08777 0.09283 0.10587 0.11101 0.12270 0.13828 0.14203 0.15430 0.16304 0.16632 0.16895 0.16994 0.17792 0.19188 0.19279 0.20137 0.20545 0.21856 0.23268 0.23470 0.25095 0.26008 0.26748 0.26821 0.30196 0.30419 0.32290 0.32903 0.35624 0.36867 0.38547 0.45868 0.48097 0.48495 0.50363 0.50497 0.51180 0.51637 0.52741 0.53187 0.53783 0.54228 0.56140 0.56529 0.57038 0.57237 0.57614 0.57808 0.59427 0.60568 0.61459 0.61852 0.62722 0.63765 0.64022 0.64926 0.65499 0.67144 0.68673 0.69953 0.70714 0.71079 0.72306 0.72993 0.74128 0.74575 0.74762 0.75049 0.76427 0.77055 0.78734 0.79401 0.80013 0.80145 0.81144 0.82208 0.83051 0.83185 0.84008 0.84254 0.85086 0.85915 0.87017 0.88143 0.89408 0.90552 0.90616 0.91075 0.93200 0.93510 0.93931 0.94943 0.96359 0.97595 0.98777 0.99198 0.99494 1.00413 1.01717 1.02585 1.04009 1.05036 1.05860 1.07704 1.09787 1.10468 1.12393 1.14001 1.15737 1.16969 1.19038 1.20954 1.22121 1.23069 1.25696 1.26418 1.27264 1.29327 1.31819 1.33229 1.34215 1.34694 1.36142 1.36402 1.36906 1.37426 1.38627 1.39270 1.39572 1.41304 1.41713 1.42962 1.45567 1.46188 1.46648 1.48862 1.50168 1.51290 1.53494 1.54569 1.58407 1.60473 1.62519 1.63439 1.66371 1.67801 1.68413 1.69905 1.71039 1.71842 1.72922 1.74659 1.75746 1.77954 1.79053 1.79722 1.79973 1.80914 1.81404 1.82343 1.83112 1.84356 1.85988 1.87613 1.88811 1.90090 1.91066 1.91553 1.92045 1.93098 1.93607 1.94588 1.95677 1.96553 1.96784 1.97510 1.99074 1.99772 2.00696 2.02407 2.03480 2.03991 2.05063 2.07732 2.08380 2.09109 2.10315 2.10712 2.11916 2.12296 2.12783 2.13441 2.15575 2.18533 2.20943 2.23164 2.26863 2.27163 2.29062 2.30701 2.31725 2.32872 2.36271 2.36663 2.37686 2.38416 2.38699 2.39694 2.40091 2.40839 2.41431 2.44240 2.45392 2.46853 2.49594 2.50878 2.52149 2.54282 2.55777 2.57379 2.57889 2.58497 2.59548 2.59911 2.60454 2.63251 2.64501 2.65826 2.66376 2.67878 2.68928 2.69247 2.69764 2.70617 2.71496 2.72653 2.75604 2.77361 2.77938 2.79728 2.81822 2.83782 2.85620 2.87039 2.87647 2.88340 2.89148 2.89410 2.91516 2.92352 2.96152 2.96499 2.99795 3.01555 3.04073 3.06232 3.07776 3.10221 3.10944 3.13643 3.19685 3.24593 3.27157 3.29122 3.31495 3.34849 3.37422 3.41294 3.42273 3.45923 3.48997 3.49650 3.51931 3.52587 3.53474 3.71824 3.76097 3.79959 3.91463 3.96099 3.97676 4.05348 4.12015 4.12803 4.15215 4.18345 4.19151 4.22145 4.32403 4.40487 4.43016 4.50558 4.57131 4.60620 4.76346 4.82782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N N 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 H -0.576787 -0.564691 -0.540344 -0.424440 -0.424366 -0.554848 0.385831 -0.418126 0.456075 -0.284742 0.029167 0.137763 0.099325 0.051086 -0.132555 -0.121412 0.593134 -0.093422 -0.093226 0.255294 -0.117446 0.139951 0.113536 0.117158 0.113946 0.296696 0.126183 0.127224 0.331799 0.142788 0.142048 0.341071 0.167178 0.179150 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N N N N C C C C C C C C C C C -0.244987 -0.223620 -0.540344 -0.424440 -0.424366 -0.258151 0.385831 -0.418126 0.456075 -0.284742 0.169118 0.251299 0.099325 0.282190 -0.006373 0.005812 0.593134 0.049366 0.048823 0.255294 0.228882 0.00000 324.444 0.195 211.710 30.221 6.414 118.069 376.603 4.634 289.489 40.135 15.235 145.147 -6.6118 -0.6451 -0.0007 -0.0006 0.0004 4.4335 16.8850 21.6594 30.1950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8643 21.4004 30.1110 36.6480 51.4049 55.7185 64.6040 73.4696 99.9424 112.2808 143.5852 169.7286 181.5146 225.3023 250.6251 261.6627 270.7944 296.4369 305.2886 347.0111 353.2806 388.3636 419.8598 441.8279 469.4971 507.7573 538.6989 547.3473 549.6401 572.3775 615.6472 640.7575 641.7559 660.4922 693.5495 712.7047 739.4220 766.5163 825.9188 855.6921 870.7348 878.7430 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