Gaussian 16 GINC-PERUTZ STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 26-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 27 27 (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 256.13079999999985 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;6;7;8;9;1;2;3;4;5;20;21;22;23;24;25;26;27/rA:27nO0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.114,.172,-.015;6.056,-1.745,-.013;4.335,2.51,.022;-6.554,.802,.011;-4.824,2.153,-.027;3.341,.382,.002;5.548,.524,.006;2.055,.762,.004;-5.3,.979,-.005;3.748,-.993,-.01;5.255,-.82,-.006;4.398,1.288,.012;-2.473,-1.014,-.004;-3.343,-2.063,.021;-1.041,-1.09,-.017;1.224,-.228,-.005;-4.44,-.121,.003;-4.634,-1.482,.026;-.24,-.016,-.006;3.449,-1.495,-.934;3.447,-1.512,.905;6.488,.905,.011;-3.101,-3.117,.035;-.609,-2.088,-.029;1.503,-1.295,-.015;-5.583,-1.999,.043;-.608,1.003,.009; g16 /usr/local/g16/l1.exe "/home/student/Silvia/furazidine_0/geom/Gau-588188.inp" -scrdir="/home/student/Silvia/furazidine_0/geom/" NProcShared=48 Mem=54Gb 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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 14 14 15 15 16 16 17 18 19 13 17 11 12 9 9 8 10 12 11 12 22 16 17 11 20 21 14 15 18 23 19 24 19 25 18 26 27 1.3482 1.3581 1.2236 1.2237 1.2665 1.267 1.341 1.434 1.3922 1.3756 1.3807 1.0143 1.2926 1.3963 1.5169 1.0932 1.0942 1.3631 1.4341 1.4157 1.0815 1.3398 1.0876 1.4793 1.1029 1.3749 1.0808 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 20 2 2 7 3 3 6 1 1 14 13 13 18 13 13 19 8 8 19 1 1 9 14 14 17 15 15 16 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 17 10 12 12 12 22 22 16 5 17 17 11 20 21 20 21 21 7 10 10 6 7 7 14 15 15 18 23 23 19 24 24 19 25 25 9 18 18 17 26 26 16 27 27 105.9214 122.9501 122.9351 114.1148 111.3009 124.3631 124.336 113.5467 120.1112 119.9768 119.912 99.9383 111.6992 111.6995 109.045 108.9773 114.4407 126.812 124.3402 108.8477 127.6517 126.55 105.7983 111.9436 121.4204 126.636 105.4425 127.404 127.1535 123.67 116.4476 119.8808 121.7697 125.3382 112.8919 115.5511 110.5813 133.8676 106.1112 127.1879 126.7008 118.4756 123.4304 118.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 10 12 8 8 8 12 12 12 8 8 10 10 12 12 22 22 11 11 22 22 6 6 4 4 5 5 6 6 20 20 21 21 1 1 15 15 1 1 14 14 13 13 23 23 13 13 24 24 8 8 25 25 1 1 9 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 17 17 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 17 17 17 17 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 14 15 9 18 16 16 11 20 21 11 20 21 3 7 3 7 2 10 2 10 3 6 3 6 19 25 1 18 1 18 2 7 2 7 2 7 18 23 18 23 19 24 19 24 17 26 17 26 16 27 16 27 15 27 15 27 14 26 14 26 -0.0216 -179.9712 -179.9759 0.0359 0.0436 -179.9267 -179.9715 64.7972 -64.8175 0.0011 -115.2301 115.1551 -0.0946 -179.9932 179.9328 0.0341 -179.963 0.0614 -0.0357 179.9886 -179.9589 -0.0588 0.1139 -179.986 -179.9344 -0.0869 -179.9737 0.0111 -0.0398 179.945 179.9869 -0.0367 -62.7814 117.195 62.7803 -117.2433 -0.0003 -179.9505 179.9461 -0.0041 1.7765 -178.6871 -178.1653 1.3712 0.0217 179.9433 179.9722 -0.1062 179.2736 -0.2976 -0.2478 -179.8189 179.9311 -0.4746 0.0661 179.6604 -0.0362 -179.9583 179.9785 0.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 27 1.00e+00 60 F Berny optimization. local minimum Step number 25 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00429 0.01012 0.01142 0.01442 0.01751 0.01791 0.01945 0.02004 0.02054 0.02136 0.02196 0.02275 0.02287 0.02425 0.02633 0.02825 0.02914 0.03228 0.04472 0.04851 0.05672 0.06952 0.08486 0.10266 0.11640 0.13331 0.15370 0.15557 0.16002 0.16012 0.16075 0.17412 0.20101 0.21932 0.22193 0.23305 0.23785 0.23940 0.24673 0.24984 0.25004 0.25455 0.26174 0.27126 0.28814 0.29999 0.32489 0.34108 0.34316 0.34413 0.34932 0.35106 0.35597 0.35852 0.36011 0.36863 0.38719 0.41022 0.41273 0.42871 0.45334 0.46003 0.46255 0.47719 0.48901 0.50364 0.52206 0.57411 0.58847 0.72318 0.77331 0.78832 0.93099 0.94047 -1.60310646e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.58570 2.56163 2.29296 2.29071 2.34549 2.33947 2.54931 2.76327 2.63290 2.60285 2.64806 1.91145 2.44830 2.66647 2.88653 2.06968 2.06968 2.61953 2.70743 2.66718 2.04071 2.56135 2.05321 2.72258 2.06332 2.59453 2.03833 2.05295 1.85466 2.23791 2.08473 1.96055 1.98940 2.16688 2.12691 2.06782 2.17728 2.03729 2.06862 1.78838 1.95770 1.95771 1.92695 1.92696 1.90407 2.21815 2.21723 1.84781 2.23577 2.20877 1.83864 1.91305 2.07478 2.29535 1.86807 2.19333 2.22178 2.17851 2.00488 2.09979 2.07288 2.14880 2.06151 2.04885 1.95160 2.28274 1.83739 2.24299 2.20281 2.14008 2.10496 2.03815 -0.00001 3.14155 3.14154 0.00001 0.00002 3.14135 3.14143 1.07491 -1.07522 0.00008 -2.06644 2.06662 0.00014 -3.14144 3.14151 -0.00006 -3.14158 0.00003 -0.00003 3.14157 -3.14156 0.00002 0.00008 -3.14153 -3.14151 0.00002 -3.14158 -0.00006 0.00002 3.14154 3.14154 -0.00006 -1.05353 2.08805 1.05340 -2.08820 0.00001 3.14159 -3.14155 0.00004 -0.00012 3.14154 3.14143 -0.00010 0.00000 -3.14159 -3.14158 0.00001 -3.14151 0.00000 0.00001 3.14153 3.14134 -0.00018 -0.00019 3.14148 -0.00001 3.14158 -3.14153 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -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 2.58570 2.56163 2.29296 2.29071 2.34549 2.33947 2.54931 2.76327 2.63290 2.60285 2.64806 1.91145 2.44830 2.66647 2.88653 2.06968 2.06968 2.61953 2.70743 2.66718 2.04071 2.56135 2.05321 2.72258 2.06332 2.59453 2.03833 2.05295 1.85466 2.23791 2.08473 1.96055 1.98940 2.16688 2.12691 2.06782 2.17728 2.03729 2.06862 1.78838 1.95770 1.95771 1.92695 1.92696 1.90407 2.21815 2.21723 1.84781 2.23577 2.20877 1.83864 1.91305 2.07478 2.29535 1.86807 2.19333 2.22178 2.17851 2.00488 2.09979 2.07288 2.14880 2.06151 2.04885 1.95160 2.28274 1.83739 2.24299 2.20281 2.14008 2.10496 2.03815 -0.00001 3.14155 3.14154 0.00001 0.00001 3.14134 3.14142 1.07490 -1.07522 0.00008 -2.06644 2.06662 0.00014 -3.14143 3.14151 -0.00007 -3.14158 0.00003 -0.00003 3.14158 -3.14155 0.00002 0.00008 -3.14153 -3.14151 0.00002 -3.14158 -0.00006 0.00002 3.14154 3.14154 -0.00006 -1.05353 2.08805 1.05340 -2.08820 0.00001 3.14159 -3.14154 0.00004 -0.00013 3.14152 3.14142 -0.00011 -0.00000 -3.14159 -3.14158 0.00001 -3.14151 0.00000 0.00001 3.14153 3.14133 -0.00019 -0.00020 3.14147 -0.00000 3.14158 -3.14152 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000092 0.000021 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.444845e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 14 14 15 15 16 16 17 18 19 13 17 11 12 9 9 8 10 12 11 12 22 16 17 11 20 21 14 15 18 23 19 24 19 25 18 26 27 1.3683 1.3556 1.2134 1.2122 1.2412 1.238 1.349 1.4623 1.3933 1.3774 1.4013 1.0115 1.2956 1.411 1.5275 1.0952 1.0952 1.3862 1.4327 1.4114 1.0799 1.3554 1.0865 1.4407 1.0919 1.373 1.0786 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 20 2 2 7 3 3 6 1 1 14 13 13 18 13 13 19 8 8 19 1 1 9 14 14 17 15 15 16 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 17 10 12 12 12 22 22 16 5 17 17 11 20 21 20 21 21 7 10 10 6 7 7 14 15 15 18 23 23 19 24 24 19 25 25 9 18 18 17 26 26 16 27 27 106.2645 128.2227 119.4463 112.331 113.9843 124.1529 121.8628 118.4774 124.7491 116.7279 118.523 102.4665 112.1677 112.1687 110.4061 110.4066 109.0954 127.0904 127.0378 105.8718 128.1004 126.5532 105.3464 109.6098 118.8762 131.514 107.0327 125.6688 127.2985 124.8193 114.8714 120.3093 118.7672 123.1171 118.1157 117.3904 111.8185 130.7911 105.2746 128.514 126.2115 122.6173 120.6052 116.7775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 13 13 10 12 8 8 8 12 12 12 8 8 10 10 12 12 22 22 11 11 22 22 6 6 4 4 5 5 6 6 20 20 21 21 1 1 15 15 1 1 14 14 13 13 23 23 13 13 24 24 8 8 25 25 1 1 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 17 17 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 17 17 17 17 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 14 15 9 18 16 16 11 20 21 11 20 21 3 7 3 7 2 10 2 10 3 6 3 6 19 25 1 18 1 18 2 7 2 7 2 7 18 23 18 23 19 24 19 24 17 26 17 26 16 27 16 27 15 27 15 27 14 26 14 -0.0005 179.9976 179.9971 0.0006 0.0011 179.9863 179.9905 61.5876 -61.6056 0.0045 -118.3984 118.4084 0.0081 -179.991 179.9955 -0.0036 -179.999 0.0016 -0.0017 179.9989 -179.998 0.0011 0.0046 -179.9963 -179.9951 0.0013 -179.9993 -0.0035 0.0011 179.9969 179.9971 -0.0035 -60.3628 119.6366 60.3557 -119.645 0.0003 179.9998 -179.9975 0.002 -0.0067 179.9968 179.9909 -0.0056 0.0 -179.9998 -179.9995 0.0007 -179.9955 0.0001 0.0008 179.9964 179.9856 -0.0102 -0.0109 179.9933 -0.0004 179.9995 -179.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.13079999999985 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0.81664 0.81914 0.82226 0.84034 0.84905 0.86430 0.87849 0.88650 0.90060 0.90154 0.91154 0.92352 0.92815 0.95426 0.97203 0.97764 0.99414 0.99840 1.00851 1.01946 1.02387 1.03043 1.04130 1.06138 1.06925 1.08318 1.08328 1.11622 1.16743 1.18227 1.19262 1.21270 1.22770 1.24860 1.25173 1.27827 1.27978 1.29377 1.29524 1.30970 1.31317 1.32106 1.32841 1.33293 1.35667 1.37061 1.38497 1.40877 1.41101 1.43438 1.46314 1.47968 1.48943 1.50474 1.52418 1.56711 1.58808 1.62605 1.65267 1.66425 1.67345 1.71105 1.71666 1.73917 1.74809 1.75262 1.76792 1.78470 1.78561 1.79599 1.79664 1.80227 1.80871 1.81233 1.82252 1.83517 1.84692 1.85304 1.87070 1.90043 1.90903 1.92107 1.92811 1.93373 1.94763 1.96918 1.97920 1.99429 2.02485 2.02953 2.04829 2.07545 2.07724 2.08069 2.09267 2.11592 2.11835 2.13506 2.15275 2.15724 2.15931 2.17817 2.21306 2.22220 2.23292 2.23815 2.29633 2.32525 2.33526 2.35310 2.38039 2.38113 2.40188 2.40441 2.41012 2.42751 2.43419 2.44866 2.46983 2.47723 2.50116 2.50196 2.51086 2.54915 2.57021 2.58304 2.60783 2.61255 2.61817 2.64160 2.65109 2.66988 2.68001 2.68768 2.69559 2.71689 2.72261 2.73859 2.76242 2.78823 2.81212 2.81306 2.83944 2.85890 2.87282 2.87461 2.88069 2.92216 2.93097 2.94544 2.95536 2.99753 3.04712 3.07549 3.08473 3.14825 3.16971 3.27953 3.28649 3.29837 3.34026 3.41102 3.41146 3.50586 3.57263 3.59459 3.68334 3.70959 3.82804 3.83459 3.98587 4.01428 4.05824 4.07101 4.11248 4.13799 4.19080 4.25521 4.29988 4.39503 4.46647 4.55247 4.65625 4.66399 4.75565 4.81041 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 O O O O O N N N N C C C C C C C C C C H H H H H H H H -0.473596 -0.508740 -0.520594 -0.442228 -0.438201 -0.349838 -0.583087 -0.294435 0.324782 -0.112159 0.599940 0.810567 0.348247 -0.144917 -0.138825 0.133922 0.530515 -0.075792 -0.081806 0.193339 0.193336 0.313419 0.150833 0.139570 0.131721 0.161777 0.132251 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1324 -9.6848 -0.0154 10.1788 -137.5798 -112.7049 -103.9742 27.1992 0.0812 -0.0573 -19.4935 5.3814 14.1121 27.1992 0.0812 -0.0573 116.2554 -64.3506 -0.4643 -31.5969 -59.1285 -0.4283 2.7501 5.9396 -0.2270 0.0737 -12994.4231 -1177.5767 -97.8143 1488.5355 10.9657 72.8328 -0.8288 6.2290 -0.4946 -2260.9542 -1797.4662 -204.7727 -2.4792 2.5954 -24.5032 0 -980.902678 5.885E-9 9.853E-7 -14.4929521,4.0009523,10.4919998,20.2219719,0.0604007,-0.0426008 C01 [X(C10H8N4O5)] 1.2323629 -3.810294 -0.0060463 -0.000000164 -0.000001275 0.000000106 0.000000450 0.000002411 0.000000108 -0.000001136 0.000001554 -0.000000416 -0.000000656 -0.000002621 -0.000000158 -0.000001070 -0.000001933 -0.000000303 -0.000000252 0.000001235 -0.000000107 -0.000000385 0.000002060 -0.000000278 -0.000000333 0.000000696 -0.000000158 -0.000000428 -0.000002006 -0.000000187 0.000000292 0.000001559 0.000000176 -0.000000030 0.000002198 0.000000020 -0.000000662 0.000001417 -0.000000216 0.000000327 -0.000001045 -0.000000138 0.000000662 -0.000001497 0.000000463 0.000000382 -0.000000553 0.000000105 0.000000083 0.000000398 0.000000044 -0.000000210 -0.000001807 0.000000001 0.000000364 -0.000001986 -0.000000044 -0.000000010 -0.000000148 0.000000037 0.000000498 0.000001307 0.000000133 0.000000504 0.000001524 0.000000138 -0.000000696 0.000002411 -0.000000209 0.000001103 -0.000001438 0.000000415 0.000000773 -0.000000376 0.000000294 0.000000488 0.000000548 0.000000126 0.000000524 -0.000002340 0.000000191 -0.000000417 -0.000000291 -0.000000144 256.13079999999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;6;7;8;9;1;2;3;4;5;20;21;22;23;24;25;26;27/rA:27nO0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0611,.1308,.0055;6.4633,-1.3353,-.0078;3.9333,2.5148,-.0006;-6.4105,1.0533,.0102;-4.5838,2.2732,.01;3.3246,.2511,-.0019;5.4856,.7693,-.0044;1.9946,.4765,0;-5.1764,1.1862,.0091;4.0247,-1.0327,-.0042;5.492,-.6081,-.0058;4.2026,1.3329,-.0021;-2.5541,-1.1401,.0032;-3.5945,-2.0561,.0031;-1.1324,-1.3178,.0015;1.1952,-.5431,-.0001;-4.4105,.0012,.0067;-4.7965,-1.3164,.0053;-.2264,-.3096,.0018;3.7978,-1.6255,-.8967;3.8002,-1.6274,.8877;6.32,1.3411,-.005;-3.4874,-3.1306,.0015;-.8012,-2.3526,-.0002;1.5469,-1.5768,-.0017;-5.8109,-1.6832,.0058;-.5522,.7267,.0034; Gaussian 16 GINC-PERUTZ STUDENT 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 0 256.13079999999985 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;6;7;8;9;1;2;3;4;5;20;21;22;23;24;25;26;27/rA:27nO0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0611,.1308,.0055;6.4633,-1.3353,-.0078;3.9333,2.5148,-.0006;-6.4105,1.0533,.0102;-4.5838,2.2732,.01;3.3246,.2511,-.0019;5.4856,.7693,-.0044;1.9946,.4765,0;-5.1764,1.1862,.0091;4.0247,-1.0327,-.0042;5.492,-.6081,-.0058;4.2026,1.3329,-.0021;-2.5541,-1.1401,.0032;-3.5945,-2.0561,.0031;-1.1324,-1.3178,.0015;1.1952,-.5431,-.0001;-4.4105,.0012,.0067;-4.7965,-1.3164,.0053;-.2264,-.3096,.0018;3.7978,-1.6255,-.8967;3.8002,-1.6274,.8877;6.32,1.3411,-.005;-3.4874,-3.1306,.0015;-.8012,-2.3526,-.0002;1.5469,-1.5768,-.0017;-5.8109,-1.6832,.0058;-.5522,.7267,.0034; 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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 14 14 15 15 16 16 17 18 19 13 17 11 12 9 9 8 10 12 11 12 22 16 17 11 20 21 14 15 18 23 19 24 19 25 18 26 27 1.3683 1.3556 1.2134 1.2122 1.2412 1.238 1.349 1.4623 1.3933 1.3774 1.4013 1.0115 1.2956 1.411 1.5275 1.0952 1.0952 1.3862 1.4327 1.4114 1.0799 1.3554 1.0865 1.4407 1.0919 1.373 1.0786 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 20 2 2 7 3 3 6 1 1 14 13 13 18 13 13 19 8 8 19 1 1 9 14 14 17 15 15 16 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 17 10 12 12 12 22 22 16 5 17 17 11 20 21 20 21 21 7 10 10 6 7 7 14 15 15 18 23 23 19 24 24 19 25 25 9 18 18 17 26 26 16 27 27 106.2645 128.2227 119.4463 112.331 113.9843 124.1529 121.8628 118.4774 124.7491 116.7279 118.523 102.4665 112.1677 112.1687 110.4061 110.4066 109.0954 127.0904 127.0378 105.8718 128.1004 126.5532 105.3464 109.6098 118.8762 131.514 107.0327 125.6688 127.2985 124.8193 114.8714 120.3093 118.7672 123.1171 118.1157 117.3904 111.8185 130.7911 105.2746 128.514 126.2115 122.6173 120.6052 116.7775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 13 13 10 12 8 8 8 12 12 12 8 8 10 10 12 12 22 22 11 11 22 22 6 6 4 4 5 5 6 6 20 20 21 21 1 1 15 15 1 1 14 14 13 13 23 23 13 13 24 24 8 8 25 25 1 1 9 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 17 17 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 17 17 17 17 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 14 15 9 18 16 16 11 20 21 11 20 21 3 7 3 7 2 10 2 10 3 6 3 6 19 25 1 18 1 18 2 7 2 7 2 7 18 23 18 23 19 24 19 24 17 26 17 26 16 27 16 27 15 27 15 27 14 26 14 26 -0.0005 179.9976 179.9971 0.0006 0.0011 179.9863 179.9905 61.5876 -61.6056 0.0045 -118.3984 118.4084 0.0081 -179.991 179.9955 -0.0036 -179.999 0.0016 -0.0017 179.9989 -179.998 0.0011 0.0046 -179.9963 -179.9951 0.0013 -179.9993 -0.0035 0.0011 179.9969 179.9971 -0.0035 -60.3628 119.6366 60.3557 -119.645 0.0003 179.9998 -179.9975 0.002 -0.0067 179.9968 179.9909 -0.0056 0.0 -179.9998 -179.9995 0.0007 -179.9955 0.0001 0.0008 179.9964 179.9856 -0.0102 -0.0109 179.9933 -0.0004 179.9995 -179.9963 0.0036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00204 0.00366 0.00431 0.00636 0.00715 0.00863 0.01268 0.01299 0.01332 0.01689 0.01828 0.02143 0.02253 0.02584 0.02651 0.02725 0.03400 0.04067 0.04525 0.04767 0.05037 0.05245 0.05422 0.07401 0.09311 0.09484 0.09504 0.10339 0.10685 0.11619 0.11779 0.13178 0.15013 0.15628 0.16909 0.17397 0.18643 0.19895 0.20507 0.21052 0.21792 0.22302 0.23960 0.24872 0.25990 0.26027 0.26473 0.28122 0.28897 0.32305 0.33508 0.34320 0.34340 0.34636 0.34872 0.35805 0.36189 0.36321 0.37240 0.37929 0.38279 0.40075 0.40338 0.41351 0.43677 0.45324 0.47214 0.50474 0.51876 0.57796 0.57888 0.69963 0.72885 0.85336 0.86960 Angle between quadratic step and forces= 68.82 degrees. 1 2 0.00000687 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 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 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 2.58570 2.56163 2.29296 2.29071 2.34549 2.33947 2.54931 2.76327 2.63290 2.60285 2.64806 1.91145 2.44830 2.66647 2.88653 2.06968 2.06968 2.61953 2.70743 2.66718 2.04071 2.56135 2.05321 2.72258 2.06332 2.59453 2.03833 2.05295 1.85466 2.23791 2.08473 1.96055 1.98940 2.16688 2.12691 2.06782 2.17728 2.03729 2.06862 1.78838 1.95770 1.95771 1.92695 1.92696 1.90407 2.21815 2.21723 1.84781 2.23577 2.20877 1.83864 1.91305 2.07478 2.29535 1.86807 2.19333 2.22178 2.17851 2.00488 2.09979 2.07288 2.14880 2.06151 2.04885 1.95160 2.28274 1.83739 2.24299 2.20281 2.14008 2.10496 2.03815 -0.00001 3.14155 3.14154 0.00001 0.00002 3.14135 3.14143 1.07491 -1.07522 0.00008 -2.06644 2.06662 0.00014 -3.14144 3.14151 -0.00006 -3.14158 0.00003 -0.00003 3.14157 -3.14156 0.00002 0.00008 -3.14153 -3.14151 0.00002 -3.14158 -0.00006 0.00002 3.14154 3.14154 -0.00006 -1.05353 2.08805 1.05340 -2.08820 0.00001 3.14159 -3.14155 0.00004 -0.00012 3.14154 3.14143 -0.00010 0.00000 -3.14159 -3.14158 0.00001 -3.14151 0.00000 0.00001 3.14153 3.14134 -0.00018 -0.00019 3.14148 -0.00001 3.14158 -3.14153 0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 2.58570 2.56163 2.29296 2.29071 2.34549 2.33947 2.54931 2.76327 2.63290 2.60285 2.64806 1.91145 2.44830 2.66647 2.88653 2.06968 2.06968 2.61953 2.70743 2.66718 2.04071 2.56135 2.05321 2.72258 2.06332 2.59453 2.03833 2.05295 1.85466 2.23791 2.08473 1.96055 1.98940 2.16688 2.12691 2.06782 2.17728 2.03729 2.06862 1.78838 1.95770 1.95771 1.92695 1.92696 1.90407 2.21815 2.21723 1.84781 2.23577 2.20877 1.83864 1.91305 2.07478 2.29535 1.86807 2.19333 2.22178 2.17851 2.00488 2.09979 2.07288 2.14880 2.06151 2.04885 1.95160 2.28273 1.83739 2.24299 2.20281 2.14008 2.10496 2.03815 -0.00001 3.14155 3.14154 0.00001 0.00002 3.14135 3.14143 1.07491 -1.07522 0.00008 -2.06644 2.06662 0.00014 -3.14144 3.14151 -0.00006 -3.14157 0.00003 -0.00003 3.14157 -3.14156 0.00002 0.00009 -3.14152 -3.14151 0.00002 -3.14158 -0.00006 0.00002 3.14154 3.14154 -0.00006 -1.05353 2.08805 1.05340 -2.08820 0.00001 3.14159 -3.14155 0.00004 -0.00012 3.14153 3.14143 -0.00010 -0.00000 -3.14159 -3.14158 0.00001 -3.14151 0.00000 0.00001 3.14153 3.14134 -0.00018 -0.00019 3.14147 -0.00000 3.14158 -3.14153 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000033 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.419138e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 14 14 15 15 16 16 17 18 19 13 17 11 12 9 9 8 10 12 11 12 22 16 17 11 20 21 14 15 18 23 19 24 19 25 18 26 27 1.3683 1.3556 1.2134 1.2122 1.2412 1.238 1.349 1.4623 1.3933 1.3774 1.4013 1.0115 1.2956 1.411 1.5275 1.0952 1.0952 1.3862 1.4327 1.4114 1.0799 1.3554 1.0865 1.4407 1.0919 1.373 1.0786 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 20 2 2 7 3 3 6 1 1 14 13 13 18 13 13 19 8 8 19 1 1 9 14 14 17 15 15 16 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 17 10 12 12 12 22 22 16 5 17 17 11 20 21 20 21 21 7 10 10 6 7 7 14 15 15 18 23 23 19 24 24 19 25 25 9 18 18 17 26 26 16 27 27 106.2645 128.2227 119.4463 112.331 113.9843 124.1529 121.8628 118.4774 124.7491 116.7279 118.523 102.4665 112.1677 112.1687 110.4061 110.4066 109.0954 127.0904 127.0378 105.8718 128.1004 126.5532 105.3464 109.6098 118.8762 131.514 107.0327 125.6688 127.2985 124.8193 114.8714 120.3093 118.7672 123.1171 118.1157 117.3904 111.8185 130.7911 105.2746 128.514 126.2115 122.6173 120.6052 116.7775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 13 13 10 12 8 8 8 12 12 12 8 8 10 10 12 12 22 22 11 11 22 22 6 6 4 4 5 5 6 6 20 20 21 21 1 1 15 15 1 1 14 14 13 13 23 23 13 13 24 24 8 8 25 25 1 1 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 17 17 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 17 17 17 17 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 14 15 9 18 16 16 11 20 21 11 20 21 3 7 3 7 2 10 2 10 3 6 3 6 19 25 1 18 1 18 2 7 2 7 2 7 18 23 18 23 19 24 19 24 17 26 17 26 16 27 16 27 15 27 15 27 14 26 14 -0.0005 179.9976 179.9971 0.0006 0.0011 179.9863 179.9905 61.5876 -61.6056 0.0045 -118.3984 118.4084 0.0081 -179.991 179.9955 -0.0036 -179.999 0.0016 -0.0017 179.9989 -179.998 0.0011 0.0046 -179.9963 -179.9951 0.0013 -179.9993 -0.0035 0.0011 179.9969 179.9971 -0.0035 -60.3628 119.6366 60.3557 -119.645 0.0003 179.9998 -179.9975 0.002 -0.0067 179.9968 179.9909 -0.0056 0.0 -179.9998 -179.9995 0.0007 -179.9955 0.0001 0.0008 179.9964 179.9856 -0.0102 -0.0109 179.9933 -0.0004 179.9995 -179.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 27 27 27 1.00e+00 60 F 0.000000 9.636621 0.000000 7.389586 4.606974 0.000000 3.474065 13.093506 10.446556 0.000000 2.628375 11.621547 8.520584 2.196544 0.000000 6.386889 3.516824 2.344117 9.768102 8.162865 0.000000 8.570528 2.320615 2.335883 11.899454 10.181094 2.222216 0.000000 5.067479 4.822078 2.813128 8.424796 6.819317 1.349039 3.503295 0.000000 2.363997 11.909745 9.206144 1.241181 1.237995 8.552346 10.670175 7.206027 0.000000 7.180737 2.457295 3.548653 10.641650 9.221480 1.462260 2.319726 2.529652 9.464934 0.000000 8.584994 1.213385 3.490252 12.017878 10.479695 2.331466 1.377368 3.661761 10.818289 1.527484 0.000000 7.362566 3.497146 1.212194 10.616802 8.836630 1.393272 1.401294 2.368364 9.380227 2.372257 2.330211 0.000000 1.368293 9.019499 7.446113 4.436517 3.971162 6.041067 8.263276 4.827336 3.505497 6.579676 8.063652 7.195054 0.000000 2.250974 10.083604 8.806882 4.194974 4.440843 7.293652 9.509496 6.136059 3.607639 7.687649 9.201161 8.501796 1.386195 0.000000 2.412113 7.595758 6.352216 5.786174 4.980673 4.725115 6.939300 3.605179 4.756486 5.165026 6.662345 5.957270 1.432712 2.570385 0.000000 4.309378 5.327315 4.104667 7.771442 6.428765 2.272703 4.486607 1.295583 6.602185 2.871535 4.297277 3.544588 3.796520 5.022988 2.453166 0.000000 1.355558 10.955615 8.714207 2.259848 2.278584 7.739139 9.925823 6.422633 1.411037 8.498323 9.921212 8.715458 2.179155 2.213174 3.533456 5.632067 0.000000 2.259650 11.259883 9.533566 2.867058 3.595844 8.271068 10.491536 7.023771 2.531275 8.825841 10.312917 9.381054 2.249400 1.411412 3.664129 6.041465 1.372965 0.000000 2.868687 6.767938 5.028054 6.332434 5.065330 3.595082 5.813042 2.356019 5.171073 4.312227 5.726247 4.723857 2.471322 3.793909 1.355410 1.440727 4.195551 4.679672 0.000000 7.137451 2.824770 4.238372 10.592781 9.288340 2.132201 3.062670 2.911035 9.447915 1.095226 2.167796 3.117146 6.433625 7.459266 5.020790 2.957814 8.416514 8.647060 4.328193 0.000000 7.137775 2.824741 4.238476 10.593139 9.288544 2.132214 3.062733 2.911152 9.448227 1.095227 2.167804 3.117221 6.434047 7.459787 5.021188 2.958026 8.416900 8.647550 4.328460 1.784341 0.000000 9.458854 2.680183 2.659668 12.733714 10.943576 3.187493 1.011497 4.410993 11.497465 3.301921 2.117680 2.117359 9.214379 10.480328 7.912503 5.460153 10.813784 11.429751 6.751338 3.994643 3.994697 0.000000 3.289179 10.111369 9.324070 5.103884 5.513922 7.605250 9.783850 6.562238 4.635544 7.799579 9.327007 8.891562 2.198510 1.079896 2.971924 5.349960 3.265034 2.237289 4.311819 7.493048 7.493640 10.778707 0.000000 3.357720 7.335448 6.790282 6.562271 5.975411 4.878744 7.019291 3.977454 5.627215 5.003228 6.530585 6.214650 2.131333 2.808940 1.086512 2.694448 4.308919 4.127490 2.122278 4.741666 4.742146 8.022153 2.796552 0.000000 4.914242 4.922355 4.736726 8.380759 7.239341 2.549839 4.584490 2.101532 7.268947 2.536887 4.062325 3.939487 4.124150 5.163673 2.691804 1.091863 6.162815 6.348784 2.179563 2.422791 2.423035 5.594315 5.268617 2.472971 0.000000 3.294205 12.279157 10.610057 2.801354 4.142259 9.338068 11.559645 8.098721 2.938702 9.857129 11.353940 10.457913 3.301813 2.247569 4.692737 7.098285 2.190495 1.078639 5.750893 9.651156 9.651683 12.502178 2.737509 5.054191 7.358570 0.000000 2.578699 7.312315 4.828821 5.867339 4.318004 3.905930 6.037969 2.559049 4.646979 4.903477 6.189881 4.793357 2.737215 4.123032 2.125251 2.160141 3.925868 4.710473 1.086375 5.026525 5.026721 6.899618 4.847116 3.089386 3.116522 5.784578 0.000000 1.1442527 0.1068091 0.0977509 1 -980.902678008 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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=1458445034. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.08D-14 1.19D-09 XBig12= 9.15D+02 2.66D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.08D-14 1.19D-09 XBig12= 1.56D+02 3.89D+00. 81 vectors produced by pass 2 Test12= 2.08D-14 1.19D-09 XBig12= 1.48D+00 1.91D-01. 81 vectors produced by pass 3 Test12= 2.08D-14 1.19D-09 XBig12= 1.18D-02 1.32D-02. 81 vectors produced by pass 4 Test12= 2.08D-14 1.19D-09 XBig12= 3.79D-05 6.83D-04. 72 vectors produced by pass 5 Test12= 2.08D-14 1.19D-09 XBig12= 3.84D-08 2.53D-05. 30 vectors produced by pass 6 Test12= 2.08D-14 1.19D-09 XBig12= 3.70D-11 6.69D-07. 2 vectors produced by pass 7 Test12= 2.08D-14 1.19D-09 XBig12= 3.18D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 509 with 84 vectors. Isotropic polarizability for W= 0.000000 281.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6058.800S 2025-11-26T10:56:47.000 -14.58192 -14.42810 -14.39912 -14.39532 -10.34625 -10.32878 -10.30346 -10.28290 -10.25640 -10.24481 -10.23123 -10.22181 -10.21942 -10.21808 -1.22939 -1.15001 -1.09931 -1.06468 -1.05241 -1.03204 -0.97102 -0.87561 -0.84982 -0.83927 -0.80383 -0.76620 -0.72415 -0.67390 -0.64415 -0.63513 -0.61537 -0.58536 -0.57439 -0.56539 -0.54746 -0.54585 -0.53516 -0.52429 -0.51362 -0.48390 -0.47780 -0.47672 -0.47163 -0.45736 -0.44268 -0.44083 -0.43582 -0.43026 -0.42839 -0.40710 -0.39487 -0.38189 -0.33433 -0.31956 -0.31864 -0.31585 -0.31018 -0.30488 -0.30316 -0.29891 -0.27878 -0.27510 -0.22144 -0.10808 -0.06077 -0.02232 0.01807 0.05301 0.06173 0.08906 0.08986 0.09215 0.10515 0.11715 0.12587 0.13415 0.14412 0.15949 0.16390 0.16894 0.18152 0.19319 0.20157 0.21336 0.24395 0.24742 0.27603 0.27948 0.29456 0.30102 0.30856 0.34458 0.35530 0.36653 0.39833 0.41713 0.43365 0.44695 0.48729 0.48827 0.49494 0.50603 0.51673 0.51865 0.52787 0.54151 0.55435 0.55630 0.56215 0.57255 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-0.081806 0.193339 0.193336 0.313419 0.150833 0.139570 0.131721 0.161777 0.132251 -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 O O O O O N N N N C C C C C C C C C C -0.473596 -0.508741 -0.520594 -0.442227 -0.438202 -0.349838 -0.269669 -0.294435 0.324782 0.274516 0.599940 0.810567 0.348247 0.005916 0.000745 0.265643 0.530515 0.085985 0.050445 -0.00000 539.300 16.293 233.136 -0.527 0.175 71.661 581.934 32.563 320.050 -0.523 0.240 91.813 -26.9791 -5.4494 -0.0011 -0.0005 -0.0001 3.0853 23.6462 30.0533 33.1392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7784 25.1045 32.9359 69.4254 90.2488 107.9163 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