Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 22 22 (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 190.08929999999992 -1 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;6;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nO0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5983,1.0573,.9895;2.7283,1.1491,-1.5246;.6612,-2.9572,-.866;.4364,-2.313,1.309;-3.9649,1.0938,-.9074;1.4226,.1365,.1606;.8386,1.0226,1.1708;.3967,-.6647,-.452;1.7014,2.1539,.5837;2.124,1.1207,-.4765;-.8449,.0274,.0612;.4947,-2.041,.119;-2.0912,-.2406,-.3438;-3.3048,.4553,.1765;-4.3252,.4291,-1.499;.8326,.8531,2.2475;.4719,-.7395,-1.5368;1.086,2.9425,.1506;2.5292,2.4098,1.245;-2.1179,-1.0267,-1.0984;-2.9717,1.2536,.8397;-3.9932,-.3061,.5431; g16 Output=mol.log NProcShared=64 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 1 1 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 13 13 14 14 7 11 10 12 12 14 15 7 8 10 9 16 11 12 17 10 18 19 13 14 20 21 22 1.4487 1.4083 1.2102 1.3555 1.2221 1.4207 0.96 1.4652 1.4386 1.3662 1.5391 1.09 1.5113 1.4933 1.09 1.5395 1.09 1.09 1.3376 1.4926 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 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 7 14 7 7 8 1 1 1 6 6 9 6 6 6 11 11 12 7 7 7 10 10 18 2 2 6 1 1 8 3 3 4 11 11 14 5 5 5 13 13 21 1 5 6 6 6 7 7 7 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 15 15 15 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 1 1 1 6 6 6 16 16 16 6 6 12 12 17 17 6 6 11 11 17 17 7 7 18 18 19 19 1 1 8 8 11 11 11 20 20 20 1 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 7 7 7 11 11 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 6 9 16 8 13 13 21 22 1 9 16 1 9 16 11 12 17 11 12 17 2 9 2 9 10 18 19 10 18 19 10 18 19 1 13 1 13 1 13 3 4 3 4 3 4 2 6 2 6 2 6 14 20 14 20 5 21 22 5 21 22 10.2578 108.4045 -121.7646 -3.0184 179.6095 67.6408 -176.6908 -48.028 -14.5501 -134.8592 99.5809 115.4082 -4.9009 -130.4608 11.5749 -103.9043 135.7728 -100.2877 144.2331 23.9102 -169.5687 4.8965 -50.5292 123.9359 -106.0228 5.3984 142.5558 4.343 115.7643 -107.0784 135.2279 -113.3509 23.8065 -5.3209 171.9244 108.2179 -74.5369 -128.9405 48.3048 -123.4256 56.4475 127.5532 -52.5737 0.7055 -179.4214 169.4945 -4.6553 58.0781 -116.0717 -79.0891 106.7612 -2.9167 177.0829 179.9959 -0.0045 120.1398 5.5591 -125.2797 -59.8598 -174.4405 54.7207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 22 1.00e+00 60 F Berny optimization. local minimum Step number 25 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00274 0.00300 0.00378 0.00800 0.01475 0.01606 0.01799 0.02099 0.03090 0.04379 0.04536 0.04977 0.05651 0.05963 0.06066 0.06228 0.06845 0.07159 0.07405 0.07612 0.08349 0.08960 0.10712 0.11833 0.13083 0.14211 0.15619 0.15940 0.18530 0.21457 0.21983 0.22867 0.24225 0.24899 0.25284 0.26959 0.27087 0.27868 0.28934 0.31750 0.32779 0.33441 0.34441 0.34748 0.34808 0.34823 0.34841 0.34869 0.34947 0.35098 0.39121 0.41432 0.44653 0.46286 0.55460 0.58148 0.73097 0.93782 1.00112 -1.05484805e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.71280 2.61485 2.28844 2.37165 2.36979 2.72058 1.82787 2.76054 2.77190 2.64906 2.91932 2.06124 2.88922 2.96956 2.06270 2.91461 2.06285 2.06419 2.52852 2.83513 2.05335 2.06468 2.08052 1.91364 1.86561 1.91301 1.61189 2.19578 1.83268 2.00198 1.90825 1.57081 2.03045 2.08601 1.75686 1.98886 1.92044 1.92138 1.95230 1.91967 1.46610 1.99675 2.02769 1.99010 2.02239 1.92527 2.28762 2.38355 1.61166 1.92095 2.13489 2.22686 2.26464 1.99423 2.02321 2.18629 2.03282 2.06406 1.98130 1.84220 1.91446 1.92609 1.91988 1.87580 0.24942 1.94386 -1.94109 -0.01960 3.09095 1.03422 -3.13728 -1.12127 -0.39795 -2.41623 1.71404 1.86250 -0.15578 -2.30870 0.36878 -1.68683 2.43102 -1.51803 2.70955 0.54421 -2.95966 0.15617 -0.92903 2.18680 -1.71764 0.26670 2.54215 0.14215 2.12649 -1.88124 2.24794 -2.05090 0.22454 -0.21372 2.96098 1.89077 -1.21772 -2.25251 0.92219 -2.74563 0.44155 1.57913 -1.51688 -0.57987 2.60731 2.96504 -0.14830 0.97394 -2.13940 -1.28947 1.88037 0.01382 -3.12178 3.11861 -0.01698 1.91083 -0.15304 -2.21983 -1.23686 2.98246 0.91566 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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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0.00002 2.71280 2.61485 2.28844 2.37165 2.36979 2.72058 1.82787 2.76054 2.77189 2.64906 2.91932 2.06124 2.88922 2.96956 2.06270 2.91461 2.06285 2.06419 2.52852 2.83513 2.05335 2.06468 2.08052 1.91364 1.86561 1.91301 1.61189 2.19578 1.83268 2.00198 1.90825 1.57081 2.03045 2.08601 1.75686 1.98886 1.92044 1.92138 1.95230 1.91967 1.46610 1.99675 2.02769 1.99010 2.02240 1.92527 2.28762 2.38355 1.61166 1.92095 2.13489 2.22686 2.26464 1.99423 2.02321 2.18629 2.03282 2.06406 1.98130 1.84220 1.91446 1.92609 1.91988 1.87580 0.24942 1.94386 -1.94109 -0.01960 3.09095 1.03419 -3.13730 -1.12129 -0.39795 -2.41623 1.71404 1.86250 -0.15578 -2.30869 0.36878 -1.68682 2.43102 -1.51803 2.70955 0.54420 -2.95966 0.15616 -0.92903 2.18680 -1.71764 0.26670 2.54215 0.14215 2.12649 -1.88125 2.24794 -2.05091 0.22454 -0.21372 2.96098 1.89077 -1.21772 -2.25251 0.92219 -2.74563 0.44155 1.57913 -1.51687 -0.57987 2.60731 2.96504 -0.14830 0.97394 -2.13939 -1.28947 1.88038 0.01382 -3.12177 3.11861 -0.01698 1.91085 -0.15302 -2.21982 -1.23685 2.98247 0.91568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000040 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.136243e-11 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 1 1 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 13 13 14 14 7 11 10 12 12 14 15 7 8 10 9 16 11 12 17 10 18 19 13 14 20 21 22 1.4356 1.3837 1.211 1.255 1.254 1.4397 0.9673 1.4608 1.4668 1.4018 1.5448 1.0908 1.5289 1.5714 1.0915 1.5423 1.0916 1.0923 1.338 1.5003 1.0866 1.0926 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 7 7 8 1 1 1 6 6 9 6 6 6 11 11 12 7 7 7 10 10 18 2 2 6 1 1 8 3 3 4 11 11 14 5 5 5 13 13 21 1 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 15 8 10 10 6 9 16 9 16 16 11 12 17 12 17 17 10 18 19 18 19 19 6 9 9 8 13 13 4 8 8 14 20 20 13 21 22 21 22 22 109.6435 106.8917 109.6074 92.3545 125.8088 105.0046 114.7047 109.3348 90.001 116.3365 119.5196 100.6605 113.9533 110.0332 110.0871 111.8587 109.9892 84.0014 114.4055 116.1779 114.0245 115.8747 110.3098 131.0708 136.5672 92.3412 110.0623 122.3202 127.5899 129.7545 114.2607 115.9212 125.2652 116.4719 118.262 113.5201 105.55 109.6902 110.3566 110.0008 107.4756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 15 15 15 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 1 1 1 6 6 6 16 16 16 6 6 12 12 17 17 6 6 11 11 17 17 7 7 18 18 19 19 1 1 8 8 11 11 11 20 20 1 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 7 7 7 11 11 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 6 9 16 8 13 13 21 22 1 9 16 1 9 16 11 12 17 11 12 17 2 9 2 9 10 18 19 10 18 19 10 18 19 1 13 1 13 1 13 3 4 3 4 3 4 2 6 2 6 2 6 14 20 14 20 5 21 22 5 21 14.2905 111.3747 -111.2165 -1.123 177.0985 59.2562 -179.7528 -64.2442 -22.8007 -138.4397 98.2073 106.7134 -8.9256 -132.2786 21.1296 -96.648 139.2869 -86.9766 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6.272836 5.419252 5.368943 2.939036 2.229738 3.914433 1.091615 2.222917 3.589027 5.266247 4.598049 5.033831 6.003723 3.029594 4.309364 0.000000 3.416497 3.099301 6.423208 5.074371 6.864674 2.842104 2.251348 4.226617 1.092322 2.245538 4.377758 5.261412 5.618557 6.266139 7.468601 2.573449 4.764285 1.792357 0.000000 3.339549 5.366363 2.990505 4.179523 2.921458 4.072279 4.362884 2.765429 5.365837 4.868712 2.065716 3.178326 1.086587 2.230546 2.695359 4.956402 2.799777 5.440982 6.393066 0.000000 2.526706 6.114684 5.361048 5.285216 2.027245 4.686822 3.945258 4.184662 4.821283 5.253650 2.658683 4.893924 2.141263 1.092579 2.822696 4.334825 4.739338 4.513471 5.722889 3.104273 0.000000 3.759879 7.082518 4.992933 5.475874 2.086351 5.543694 5.135201 4.609558 6.207492 6.323272 3.263339 4.926771 2.143104 1.100964 2.339324 5.468765 5.026765 6.038532 7.157010 2.549186 1.768701 0.000000 0.8036102 0.5746075 0.4121326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.08929999999992 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6.272836 5.419252 5.368943 2.939036 2.229738 3.914433 1.091615 2.222917 3.589027 5.266247 4.598049 5.033831 6.003723 3.029594 4.309364 0.000000 3.416497 3.099301 6.423208 5.074371 6.864674 2.842104 2.251348 4.226617 1.092322 2.245538 4.377758 5.261412 5.618557 6.266139 7.468601 2.573449 4.764285 1.792357 0.000000 3.339549 5.366363 2.990505 4.179523 2.921458 4.072279 4.362884 2.765429 5.365837 4.868712 2.065716 3.178326 1.086587 2.230546 2.695359 4.956402 2.799777 5.440982 6.393066 0.000000 2.526706 6.114684 5.361048 5.285216 2.027245 4.686822 3.945258 4.184662 4.821283 5.253650 2.658683 4.893924 2.141263 1.092579 2.822696 4.334825 4.739338 4.513471 5.722889 3.104273 0.000000 3.759879 7.082518 4.992933 5.475874 2.086351 5.543694 5.135201 4.609558 6.207492 6.323272 3.263339 4.926771 2.143104 1.100964 2.339324 5.468765 5.026765 6.038532 7.157010 2.549186 1.768701 0.000000 0.8036102 0.5746075 0.4121326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018487029 -0.021468826 -0.034937249 0.002433151 -0.004862761 -0.002124044 -0.008810601 0.046195318 0.048041154 -0.002402070 0.012018121 0.036344076 -0.010074801 0.024770131 -0.007090341 -0.003106432 -0.010170284 0.013060285 -0.008745813 0.016654805 0.013400491 -0.007827372 0.001141326 0.016199658 0.004857777 -0.001703863 0.003871889 -0.003255881 0.025956575 -0.000325390 -0.030458906 0.019847650 -0.006955687 0.011039652 -0.098661930 -0.091593986 0.022967385 -0.006650743 0.005404301 0.006493233 -0.014257154 -0.030174058 -0.000617174 -0.006323616 -0.001462751 0.026184660 -0.011198461 0.000191595 0.001566165 0.006166024 0.001851159 0.007172666 0.008341504 0.004457329 -0.002754990 0.015648458 -0.000452708 -0.011814595 0.000334587 0.001833048 -0.009747799 -0.005215108 0.009599782 -0.001585282 0.003438249 0.020861447 0.098661930 0.022747578 3 -740.642422913 PT19003.600S 2021-10-16T21:37:33.000 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 O O O O O N C C C C C C C C H H H H H H H H -0.540867 -0.513360 -0.738717 -0.609141 -0.574863 -0.435941 0.323970 -0.056064 -0.315475 0.555308 0.329887 0.526538 -0.182036 0.017373 0.319336 0.124089 0.132444 0.161722 0.156220 0.091758 0.123998 0.103819 -1.00000 -14.35682 -10.29974 -10.27775 -10.24852 -10.24611 -10.22674 -10.21778 -10.20190 -10.16713 -1.08675 -1.04663 -1.00453 -0.99405 -0.95055 -0.90818 -0.80908 -0.75703 -0.68803 -0.66801 -0.62989 -0.56813 -0.53588 -0.53013 -0.50607 -0.48473 -0.47789 -0.45577 -0.45039 -0.43403 -0.41822 -0.41171 -0.40494 -0.38944 -0.38741 -0.37352 -0.37227 -0.35882 -0.34378 -0.33848 -0.32277 -0.28149 -0.26626 -0.26316 -0.22614 -0.22212 -0.20521 -0.19984 0.00174 0.02310 0.08586 0.09513 0.10927 0.12326 0.13739 0.14417 0.14987 0.15356 0.16465 0.17941 0.18840 0.19677 0.22448 0.22621 0.24681 0.26021 0.28004 0.30415 0.33750 0.34366 0.37841 0.39114 0.40728 0.43642 0.49084 0.51421 0.52578 0.53140 0.54611 0.55803 0.56511 0.57480 0.59126 0.61323 0.62593 0.62742 0.64503 0.65431 0.66773 0.68747 0.69106 0.72726 0.73355 0.73823 0.77101 0.77779 0.79301 0.80352 0.80610 0.82696 0.83606 0.84358 0.84794 0.86165 0.87278 0.88287 0.89906 0.90242 0.92409 0.93184 0.96266 0.98298 0.99081 1.00567 1.02007 1.03088 1.04420 1.05556 1.08117 1.09497 1.10642 1.12343 1.15312 1.16449 1.16855 1.18215 1.23602 1.29802 1.30498 1.32493 1.33613 1.37152 1.40221 1.43549 1.44445 1.49377 1.50507 1.52335 1.53852 1.58070 1.59184 1.60487 1.63408 1.65308 1.67154 1.69355 1.71201 1.72355 1.73979 1.74508 1.76085 1.78580 1.79550 1.81299 1.83429 1.84424 1.86311 1.87133 1.88748 1.89290 1.89983 1.91963 1.92771 1.94632 1.96581 1.98033 1.98852 2.00783 2.01784 2.03317 2.04439 2.07383 2.09917 2.12237 2.13741 2.15681 2.16503 2.18717 2.18833 2.22908 2.24515 2.28536 2.29279 2.30070 2.35725 2.36459 2.37434 2.40748 2.42021 2.45653 2.47204 2.48682 2.49448 2.51823 2.53728 2.56388 2.57859 2.61286 2.62398 2.63616 2.66339 2.67838 2.69610 2.70972 2.74192 2.76246 2.76685 2.79213 2.80064 2.80898 2.82913 2.84555 2.88379 2.90307 2.92483 2.96145 2.96648 2.98113 3.00743 3.06295 3.08108 3.12927 3.17380 3.19517 3.28380 3.29873 3.32944 3.38564 3.42298 3.50156 3.52474 3.53911 3.84544 3.94011 4.09500 4.10254 4.20061 4.31139 4.33829 4.41100 4.46311 4.52332 4.59298 4.62377 4.79024 4.84022 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 O O O O O N C C C C C C C C H H H H H H H H -0.529469 -0.512387 -0.651130 -0.645720 -0.574714 -0.434527 0.310582 -0.084869 -0.306259 0.550569 0.347109 0.535843 -0.201536 0.017507 0.318256 0.124114 0.124879 0.157676 0.154342 0.093390 0.112741 0.093602 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4110 9.4686 0.5273 9.7850 -92.6634 -117.4924 -86.6505 12.0997 7.3649 11.6551 6.2721 -18.5570 12.2849 12.0997 7.3649 11.6551 6.3609 107.2264 -2.5198 12.2548 -34.9342 8.2467 -19.5866 7.1378 6.2618 17.9614 -1941.8764 -1523.9981 -419.4325 92.8079 54.3874 27.7871 43.5644 1.0831 54.7376 -584.6278 -364.1803 -321.6081 81.1104 -26.9224 -9.1801 0 -740.6424229 9.576E-9 1.963E-6 4.663138,-13.7966848,9.1335467,8.9958318,5.4755942,8.6652872 C01 [X(C8H8N1O5)] -1.1263122 3.7719964 0.1967475 -0.000000269 0.000001190 -0.000001414 -0.000000018 -0.000004439 -0.000001877 -0.000001659 -0.000001156 0.000005749 -0.000001019 0.000001725 0.000004345 0.000000007 -0.000000104 -0.000001380 -0.000000894 0.000000170 0.000000408 0.000001519 0.000000972 -0.000002168 -0.000000002 -0.000001112 0.000001462 0.000000597 0.000000123 -0.000003088 0.000001239 -0.000002260 -0.000003233 -0.000000154 0.000000667 0.000001286 -0.000001166 -0.000000356 0.000004327 -0.000000487 -0.000000001 0.000001159 0.000000565 0.000000960 -0.000000055 0.000000142 -0.000001255 -0.000000263 0.000000417 0.000003040 -0.000000803 -0.000000701 -0.000003154 0.000001813 0.000001363 0.000000006 -0.000004999 0.000001225 0.000000868 -0.000004430 -0.000000839 -0.000001168 0.000002598 0.000000480 0.000002785 -0.000001089 -0.000000347 0.000002500 0.000001651 190.08929999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;6;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nO0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5235,.9658,.9073;2.514,1.3981,-1.6286;-.016,-3.0827,-.5252;.9864,-2.2818,1.3495;-3.9005,1.2501,-.9346;1.4765,.1567,.1163;.887,.974,1.1739;.4618,-.7531,-.4261;1.6386,2.2119,.6362;2.0045,1.2793,-.5365;-.8188,-.0321,-.0046;.4993,-2.1952,.1972;-2.0716,-.301,-.3901;-3.2973,.4255,.0797;-4.1345,.666,-1.6692;1.0631,.6411,2.1976;.5557,-.8134,-1.5119;.992,3.0456,.3559;2.4755,2.5679,1.2411;-2.1963,-1.1173,-1.0964;-3.0464,1.1043,.8982;-4.038,-.2938,.462; Gaussian 16 GINC-ART 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 0 190.08929999999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;6;1;2;3;4;5;15;16;17;18;19;20;21;22/rA:22nO0O0O0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5235,.9658,.9073;2.514,1.3981,-1.6286;-.016,-3.0827,-.5252;.9864,-2.2818,1.3495;-3.9005,1.2501,-.9346;1.4765,.1567,.1163;.8871,.974,1.1739;.4618,-.7531,-.4261;1.6386,2.2119,.6362;2.0045,1.2793,-.5365;-.8188,-.0321,-.0046;.4993,-2.1952,.1972;-2.0716,-.301,-.3901;-3.2973,.4255,.0797;-4.1345,.666,-1.6692;1.0631,.6411,2.1976;.5557,-.8134,-1.5119;.992,3.0456,.3559;2.4755,2.5679,1.2411;-2.1963,-1.1173,-1.0964;-3.0464,1.1043,.8982;-4.038,-.2938,.462; 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 1 1 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 13 13 14 14 7 11 10 12 12 14 15 7 8 10 9 16 11 12 17 10 18 19 13 14 20 21 22 1.4356 1.3837 1.211 1.255 1.254 1.4397 0.9673 1.4608 1.4668 1.4018 1.5448 1.0908 1.5289 1.5714 1.0915 1.5423 1.0916 1.0923 1.338 1.5003 1.0866 1.0926 1.101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 14 7 7 8 1 1 1 6 6 9 6 6 6 11 11 12 7 7 7 10 10 18 2 2 6 1 1 8 3 3 4 11 11 14 5 5 5 13 13 21 1 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 15 8 10 10 6 9 16 9 16 16 11 12 17 12 17 17 10 18 19 18 19 19 6 9 9 8 13 13 4 8 8 14 20 20 13 21 22 21 22 22 109.6435 106.8917 109.6074 92.3545 125.8088 105.0046 114.7047 109.3348 90.001 116.3365 119.5196 100.6605 113.9533 110.0332 110.0871 111.8587 109.9892 84.0014 114.4055 116.1779 114.0245 115.8747 110.3098 131.0708 136.5672 92.3412 110.0623 122.3202 127.5899 129.7545 114.2607 115.9212 125.2652 116.4719 118.262 113.5201 105.55 109.6902 110.3566 110.0008 107.4756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 7 7 15 15 15 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 1 1 1 6 6 6 16 16 16 6 6 12 12 17 17 6 6 11 11 17 17 7 7 18 18 19 19 1 1 8 8 11 11 11 20 20 20 1 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 7 7 7 11 11 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 6 9 16 8 13 13 21 22 1 9 16 1 9 16 11 12 17 11 12 17 2 9 2 9 10 18 19 10 18 19 10 18 19 1 13 1 13 1 13 3 4 3 4 3 4 2 6 2 6 2 6 14 20 14 20 5 21 22 5 21 22 14.2905 111.3747 -111.2165 -1.123 177.0985 59.2562 -179.7528 -64.2442 -22.8007 -138.4397 98.2073 106.7134 -8.9256 -132.2786 21.1296 -96.648 139.2869 -86.9766 155.2458 31.1807 -169.5762 8.9477 -53.2293 125.2945 -98.4135 15.281 145.6545 8.1446 121.8391 -107.7874 128.7974 -117.5082 12.8653 -12.2451 169.6516 108.3333 -69.77 -129.0593 52.8374 -157.3131 25.2988 90.4775 -86.9106 -33.2242 149.3877 169.8842 -8.497 55.8028 -122.5784 -73.8813 107.7375 0.7916 -178.8645 178.6833 -0.9729 109.4824 -8.7683 -127.1871 -70.867 170.8822 52.4634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00258 0.00278 0.00319 0.00398 0.01167 0.01211 0.01489 0.01834 0.02806 0.02964 0.03561 0.04009 0.04520 0.04917 0.05035 0.05320 0.05928 0.06036 0.06379 0.07180 0.07239 0.08114 0.10295 0.10358 0.11189 0.11526 0.13520 0.13995 0.15590 0.15974 0.17313 0.17797 0.18320 0.19616 0.20381 0.21115 0.21631 0.22428 0.25612 0.27276 0.29205 0.29988 0.30702 0.31176 0.31891 0.33124 0.33918 0.34491 0.34582 0.34990 0.35061 0.36034 0.36787 0.37013 0.52000 0.59306 0.62034 0.76327 0.85987 Angle between quadratic step and forces= 72.94 degrees. 1 2 0.00000972 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 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 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 2.71280 2.61485 2.28844 2.37165 2.36979 2.72058 1.82787 2.76054 2.77190 2.64906 2.91932 2.06124 2.88922 2.96956 2.06270 2.91461 2.06285 2.06419 2.52852 2.83513 2.05335 2.06468 2.08052 1.91364 1.86561 1.91301 1.61189 2.19578 1.83268 2.00198 1.90825 1.57081 2.03045 2.08601 1.75686 1.98886 1.92044 1.92138 1.95230 1.91967 1.46610 1.99675 2.02769 1.99010 2.02239 1.92527 2.28762 2.38355 1.61166 1.92095 2.13489 2.22686 2.26464 1.99423 2.02321 2.18629 2.03282 2.06406 1.98130 1.84220 1.91446 1.92609 1.91988 1.87580 0.24942 1.94386 -1.94109 -0.01960 3.09095 1.03422 -3.13728 -1.12127 -0.39795 -2.41623 1.71404 1.86250 -0.15578 -2.30870 0.36878 -1.68683 2.43102 -1.51803 2.70955 0.54421 -2.95966 0.15617 -0.92903 2.18680 -1.71764 0.26670 2.54215 0.14215 2.12649 -1.88124 2.24794 -2.05090 0.22454 -0.21372 2.96098 1.89077 -1.21772 -2.25251 0.92219 -2.74563 0.44155 1.57913 -1.51688 -0.57987 2.60731 2.96504 -0.14830 0.97394 -2.13940 -1.28947 1.88037 0.01382 -3.12178 3.11861 -0.01698 1.91083 -0.15304 -2.21983 -1.23686 2.98246 0.91566 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 -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 -0.00005 -0.00005 -0.00005 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 2.71280 2.61484 2.28844 2.37165 2.36979 2.72058 1.82787 2.76053 2.77189 2.64906 2.91932 2.06124 2.88922 2.96956 2.06270 2.91461 2.06285 2.06419 2.52852 2.83513 2.05335 2.06468 2.08052 1.91364 1.86561 1.91301 1.61189 2.19578 1.83268 2.00198 1.90825 1.57081 2.03046 2.08601 1.75686 1.98886 1.92044 1.92138 1.95230 1.91967 1.46610 1.99675 2.02769 1.99010 2.02239 1.92527 2.28762 2.38355 1.61165 1.92095 2.13489 2.22686 2.26464 1.99423 2.02321 2.18629 2.03282 2.06406 1.98130 1.84219 1.91445 1.92609 1.91988 1.87580 0.24942 1.94386 -1.94109 -0.01960 3.09096 1.03417 -3.13733 -1.12132 -0.39795 -2.41624 1.71403 1.86251 -0.15578 -2.30869 0.36879 -1.68682 2.43102 -1.51803 2.70955 0.54420 -2.95966 0.15616 -0.92902 2.18681 -1.71764 0.26670 2.54215 0.14215 2.12649 -1.88125 2.24794 -2.05091 0.22454 -0.21372 2.96097 1.89077 -1.21772 -2.25251 0.92218 -2.74563 0.44155 1.57914 -1.51687 -0.57986 2.60732 2.96504 -0.14830 0.97395 -2.13939 -1.28947 1.88038 0.01382 -3.12177 3.11861 -0.01698 1.91085 -0.15302 -2.21982 -1.23684 2.98248 0.91568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000043 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.815977e-11 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 1 1 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 13 13 14 14 7 11 10 12 12 14 15 7 8 10 9 16 11 12 17 10 18 19 13 14 20 21 22 1.4356 1.3837 1.211 1.255 1.254 1.4397 0.9673 1.4608 1.4668 1.4018 1.5448 1.0908 1.5289 1.5714 1.0915 1.5423 1.0916 1.0923 1.338 1.5003 1.0866 1.0926 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 7 7 8 1 1 1 6 6 9 6 6 6 11 11 12 7 7 7 10 10 18 2 2 6 1 1 8 3 3 4 11 11 14 5 5 5 13 13 21 1 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 15 8 10 10 6 9 16 9 16 16 11 12 17 12 17 17 10 18 19 18 19 19 6 9 9 8 13 13 4 8 8 14 20 20 13 21 22 21 22 22 109.6435 106.8917 109.6074 92.3545 125.8088 105.0046 114.7047 109.3348 90.001 116.3365 119.5196 100.6605 113.9533 110.0332 110.0871 111.8587 109.9892 84.0014 114.4055 116.1779 114.0245 115.8747 110.3098 131.0708 136.5672 92.3412 110.0623 122.3202 127.5899 129.7545 114.2607 115.9212 125.2652 116.4719 118.262 113.5201 105.55 109.6902 110.3566 110.0008 107.4756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 15 15 15 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 1 1 1 6 6 6 16 16 16 6 6 12 12 17 17 6 6 11 11 17 17 7 7 18 18 19 19 1 1 8 8 11 11 11 20 20 1 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 7 7 7 11 11 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 6 9 16 8 13 13 21 22 1 9 16 1 9 16 11 12 17 11 12 17 2 9 2 9 10 18 19 10 18 19 10 18 19 1 13 1 13 1 13 3 4 3 4 3 4 2 6 2 6 2 6 14 20 14 20 5 21 22 5 21 14.2905 111.3747 -111.2165 -1.123 177.0985 59.2562 -179.7528 -64.2442 -22.8007 -138.4397 98.2073 106.7134 -8.9256 -132.2786 21.1296 -96.648 139.2869 -86.9766 155.2458 31.1807 -169.5762 8.9477 -53.2293 125.2945 -98.4135 15.281 145.6545 8.1446 121.8391 -107.7874 128.7974 -117.5082 12.8653 -12.2451 169.6516 108.3333 -69.77 -129.0593 52.8374 -157.3131 25.2988 90.4775 -86.9106 -33.2242 149.3877 169.8842 -8.497 55.8028 -122.5784 -73.8813 107.7375 0.7916 -178.8645 178.6833 -0.9729 109.4824 -8.7683 -127.1871 -70.867 170.8822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 22 22 22 1.00e+00 60 F 0.000000 3.980522 0.000000 4.324398 5.262710 0.000000 3.608683 4.974351 2.271707 0.000000 3.857115 6.453625 5.833560 6.447748 0.000000 2.297964 2.379540 3.623913 2.776172 5.586774 0.000000 1.435551 3.268185 4.489878 3.262017 5.238540 1.460814 0.000000 2.388240 3.207070 2.380158 2.401010 4.827108 1.466824 2.392416 0.000000 2.510192 2.560856 5.667416 4.596485 5.837274 2.126163 1.544836 3.362253 0.000000 2.928116 1.210989 4.807245 4.156270 5.918486 1.401823 2.065754 2.553978 1.542343 0.000000 1.383717 3.973738 3.197182 3.186512 3.464887 2.306265 2.304561 1.528908 3.388967 3.158141 0.000000 3.397421 4.505975 1.255024 1.254040 5.701691 2.548052 3.338818 1.571423 4.573076 3.856878 2.541110 0.000000 2.384278 5.044671 3.461429 4.037460 2.459150 3.613167 3.581226 2.573658 4.597141 4.374191 1.338035 3.246885 0.000000 2.944620 6.134783 4.841509 5.224181 1.439667 4.781510 4.359676 3.971857 5.278650 5.405362 2.521752 4.614754 1.500286 0.000000 4.446099 6.688833 5.685451 6.635251 0.967269 5.910263 5.778769 4.968446 6.405740 6.272726 3.775190 5.756955 2.612870 1.953841 0.000000 2.070613 4.161540 4.737590 3.044440 5.900686 2.176589 1.090764 3.031378 2.288407 2.961224 2.973957 3.516249 4.172500 4.852279 6.478242 0.000000 3.191088 2.956202 2.539779 3.244919 4.944568 2.107124 3.243141 1.091533 3.865146 2.725760 2.184421 2.198525 2.902341 4.348957 4.920515 4.016658 0.000000 2.631790 2.994841 6.272836 5.419252 5.368943 2.939036 2.229738 3.914433 1.091615 2.222917 3.589027 5.266247 4.598049 5.033831 6.003723 3.029594 4.309364 0.000000 3.416497 3.099301 6.423208 5.074371 6.864674 2.842104 2.251348 4.226617 1.092322 2.245538 4.377758 5.261412 5.618557 6.266139 7.468601 2.573449 4.764285 1.792357 0.000000 3.339549 5.366363 2.990505 4.179523 2.921458 4.072279 4.362884 2.765429 5.365837 4.868712 2.065716 3.178326 1.086587 2.230546 2.695359 4.956402 2.799777 5.440982 6.393066 0.000000 2.526706 6.114684 5.361048 5.285216 2.027245 4.686822 3.945258 4.184662 4.821283 5.253650 2.658683 4.893924 2.141263 1.092579 2.822696 4.334825 4.739338 4.513471 5.722889 3.104273 0.000000 3.759879 7.082518 4.992933 5.475874 2.086351 5.543694 5.135201 4.609558 6.207492 6.323272 3.263339 4.926771 2.143104 1.100964 2.339324 5.468765 5.026765 6.038532 7.157010 2.549186 1.768701 0.000000 0.8036102 0.5746075 0.4121326 1 -740.642422913 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.49D-14 1.45D-09 XBig12= 9.45D+01 4.43D+00. AX will form 11 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.49D-14 1.45D-09 XBig12= 2.23D+01 9.59D-01. 66 vectors produced by pass 2 Test12= 1.49D-14 1.45D-09 XBig12= 3.05D-01 6.49D-02. 66 vectors produced by pass 3 Test12= 1.49D-14 1.45D-09 XBig12= 1.69D-03 4.44D-03. 66 vectors produced by pass 4 Test12= 1.49D-14 1.45D-09 XBig12= 3.05D-06 1.54D-04. 56 vectors produced by pass 5 Test12= 1.49D-14 1.45D-09 XBig12= 3.30D-09 4.77D-06. 18 vectors produced by pass 6 Test12= 1.49D-14 1.45D-09 XBig12= 2.94D-12 1.82D-07. 3 vectors produced by pass 7 Test12= 1.49D-14 1.45D-09 XBig12= 3.13D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 407 with 69 vectors. Isotropic polarizability for W= 0.000000 129.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8569.400S 2021-10-16T21:39:56.000 -14.35682 -10.29974 -10.27775 -10.24852 -10.24611 -10.22674 -10.21778 -10.20190 -10.16713 -1.08675 -1.04663 -1.00453 -0.99405 -0.95055 -0.90818 -0.80908 -0.75703 -0.68803 -0.66801 -0.62989 -0.56813 -0.53588 -0.53013 -0.50607 -0.48473 -0.47789 -0.45577 -0.45039 -0.43403 -0.41822 -0.41171 -0.40494 -0.38944 -0.38741 -0.37352 -0.37227 -0.35882 -0.34378 -0.33848 -0.32277 -0.28149 -0.26626 -0.26316 -0.22614 -0.22212 -0.20521 -0.19984 0.00174 0.02310 0.08586 0.09513 0.10927 0.12326 0.13739 0.14417 0.14987 0.15356 0.16465 0.17941 0.18840 0.19677 0.22448 0.22621 0.24681 0.26021 0.28004 0.30415 0.33750 0.34366 0.37841 0.39114 0.40728 0.43642 0.49084 0.51421 0.52578 0.53140 0.54611 0.55803 0.56511 0.57480 0.59126 0.61323 0.62593 0.62742 0.64503 0.65431 0.66773 0.68747 0.69106 0.72726 0.73355 0.73823 0.77101 0.77779 0.79301 0.80352 0.80610 0.82696 0.83606 0.84358 0.84794 0.86165 0.87278 0.88287 0.89906 0.90242 0.92409 0.93184 0.96266 0.98298 0.99081 1.00567 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4.41100 4.46311 4.52332 4.59298 4.62377 4.79024 4.84022 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 O O O O O N C C C C C C C C H H H H H H H H -0.529469 -0.512389 -0.651131 -0.645718 -0.574715 -0.434526 0.310582 -0.084869 -0.306259 0.550570 0.347109 0.535843 -0.201535 0.017507 0.318256 0.124114 0.124879 0.157676 0.154342 0.093390 0.112741 0.093602 -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 O O O O O N C C C C C C C C -0.529469 -0.512389 -0.651131 -0.645718 -0.256458 -0.434526 0.434696 0.040010 0.005759 0.550570 0.347109 0.535843 -0.108145 0.223850 -1.00000 145.084 14.066 124.161 11.333 8.979 118.219 158.058 14.345 140.337 14.273 10.166 152.738 -0.0008 -0.0006 -0.0004 4.5569 7.1184 11.5889 38.9580 55.1655 60.7615 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 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