Gaussian 16 GINC-IRENE5868 PENASFRA h_benzopiperidine ES64L-G16RevC.02 9-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 156.93539999999996 0 1 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,14;11;12/E:(4,5)(8,9);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3;;/rA:31nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.3314,-1.6095,-.2737;-3.2787,-1.361,-.1994;-2.8842,-.0367,-.0546;-2.3214,-2.3693,-.2384;-1.5341,.3091,.0363;-3.6368,.7432,-.0026;-.9724,-2.0536,-.1382;-2.6244,-3.4046,-.3472;-.2293,-2.8421,-.1653;-1.0696,1.8111,.2428;.1597,1.7294,1.1516;.4935,1.0175,.7779;-.5886,-.7222,-.0115;.792,-.3231,.1018;1.6263,-1.1677,.97;1.4303,-.0704,-1.207;2.9686,-.4907,1.2234;1.0834,-1.3272,1.9039;1.7928,-2.1496,.5041;2.7735,.6213,-1.0167;.7535,.5501,-1.7945;1.5587,-1.0281,-1.7337;3.6833,-.1869,-.0927;3.5787,-1.139,1.8577;2.8013,.4395,1.778;3.2393,.7651,-1.995;2.6013,1.6171,-.5933;4.6146,.3533,.0952;3.9542,-1.1303,-.5834;-1.7361,2.4974,.9335;-.6135,2.3844,-.6823; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_benzopiperidine.log nprocshared=128 mem=30GB chk=h_benzopiperidine.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 h_benzopiperidine Add virtual bond connecting atoms B10 and H11 Dist= 2.89D+00. Add virtual bond connecting atoms N14 and H12 Dist= 2.89D+00. The following ModRedundant input section has been read: B 10 11 F B 11 12 F B 12 14 F 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0842 1.3893 1.3909 1.3966 1.0851 1.3891 1.0842 1.5857 1.4 1.0838 1.3914 1.5309 1.18 1.18 0.8706 1.5308 1.4416 1.4708 1.4779 1.5245 1.092 1.0996 1.5228 1.0901 1.1005 1.5282 1.0931 1.0958 1.528 1.093 1.0957 1.0929 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 120.0873 120.011 119.8999 121.1492 119.5461 119.3027 120.1053 120.1795 119.7152 121.7502 117.9234 120.2866 119.9117 119.4665 120.6207 105.1919 117.4946 118.1239 97.8742 100.4257 113.2423 95.5416 121.4469 116.1159 122.4282 95.1884 110.6595 109.0047 115.5104 113.0382 112.0794 110.0341 107.8584 110.399 111.1322 109.4886 107.8956 110.3637 107.8402 108.9965 110.8798 110.6271 108.0476 110.9101 108.9342 109.0656 110.8927 109.7849 107.16 111.1289 108.8955 108.8133 110.9194 109.9131 107.0588 110.3334 110.4061 109.248 110.4812 109.3505 106.948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 11 11 12 12 14 14 1 1 -1 -2 168.6716 estimate D2E/DX2|estimate D2E/DX2 180.3504 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -179.6632 0.8555 0.8384 -178.643 -179.7552 0.2494 -0.2564 179.7482 -178.2477 -0.5381 1.2348 178.9445 179.7752 -0.6006 -0.2294 179.3948 143.9779 36.4387 -105.0599 -33.6785 -141.2177 77.2837 -0.3383 -179.2761 177.4063 -1.5316 0.9063 179.7764 -179.4722 -0.6021 39.286 160.6512 -83.8488 -36.7759 -155.0937 78.4475 21.549 137.3894 -91.6509 -157.3775 -41.537 89.4227 -62.0941 59.2819 176.9439 -168.7737 -47.3977 70.2643 59.8114 -178.8126 -61.1506 63.5867 -57.6672 -174.732 168.088 46.8341 -70.2307 -59.2602 179.4859 62.4211 -56.8803 -179.2015 64.1458 -176.2795 61.3993 -55.2534 64.6264 -57.6947 -174.3474 55.59 178.0607 -65.5686 175.0189 -62.5104 53.8603 -65.1211 57.3496 173.7203 54.0776 176.4892 -66.1664 175.2521 -62.3364 55.008 -66.5233 55.8882 173.2326 -53.4825 -175.85 66.6998 -174.7748 62.8577 -54.5924 67.0286 -55.3389 -172.789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.00628 0.00667 0.00862 0.01032 0.01325 0.01562 0.01721 0.01909 0.02096 0.02185 0.02205 0.02214 0.02219 0.02225 0.02267 0.03384 0.03651 0.03951 0.04184 0.04295 0.04566 0.04919 0.04925 0.05175 0.05343 0.05635 0.05956 0.06164 0.06804 0.07821 0.07965 0.08009 0.08062 0.08097 0.08127 0.08590 0.09309 0.10672 0.11437 0.11978 0.12017 0.12373 0.15255 0.15888 0.15982 0.15997 0.16006 0.16038 0.19844 0.21246 0.22039 0.22598 0.24217 0.24789 0.26228 0.27062 0.28403 0.28435 0.28759 0.30042 0.33503 0.33652 0.33734 0.33990 0.34152 0.34168 0.34462 0.34472 0.34484 0.34587 0.34803 0.34921 0.35380 0.35486 0.35491 0.35535 0.37481 0.40568 0.42599 0.45594 0.46687 0.47320 0.47859 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -3.32542011e-07 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 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 A57 A58 A59 A60 A61 A62 A63 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.04977 2.62744 2.62841 2.64222 2.05152 2.62564 2.04902 3.00630 2.65053 2.04943 2.62857 2.89303 2.27338 2.27969 1.64521 2.89272 2.72259 2.77545 2.78800 2.88135 2.06360 2.07913 2.87875 2.06211 2.08014 2.88795 2.06578 2.07076 2.88760 2.06568 2.07099 2.06546 2.07364 2.09373 2.09320 2.09619 2.12165 2.08122 2.08029 2.08945 2.10077 2.09296 2.14362 2.04284 2.09672 2.09312 2.08617 2.10387 1.87152 2.04196 2.04231 1.66128 1.73331 2.02468 1.56064 2.12993 2.01629 2.13686 1.64373 1.97942 1.86452 2.01961 1.96914 1.95988 1.92262 1.88179 1.92869 1.93957 1.90969 1.88106 1.92849 1.87921 1.90679 1.93609 1.92950 1.88237 1.93537 1.90239 1.90367 1.93491 1.91533 1.87078 1.93795 1.90240 1.90037 1.93594 1.91620 1.86937 1.92493 1.92778 1.90677 1.92852 1.90812 1.86664 3.08378 3.20932 -3.13839 0.01066 0.01468 -3.11946 -3.13484 0.00536 -0.00472 3.13548 3.13532 -0.00959 -0.01373 3.12455 3.13983 -0.00971 -0.00038 3.13327 2.56056 0.72242 -1.79610 -0.57763 -2.41576 1.34890 -0.00524 -3.13118 3.13313 0.00720 0.01490 3.13976 -3.13468 -0.00983 0.62966 2.73024 -1.50301 -0.58901 -2.67578 1.42320 0.30851 2.37699 -1.61527 -2.81736 -0.74888 1.54205 -1.07923 1.03998 3.09170 -2.95122 -0.83201 1.21970 1.03667 -3.12731 -1.07559 1.15222 -0.96463 -3.00450 2.93448 0.81763 -1.22224 -1.02834 3.13799 1.09813 -0.98930 -3.12405 1.12188 -3.07371 1.07471 -0.96253 1.13429 -1.00047 -3.03772 0.96880 3.10653 -1.14293 3.05158 -1.09388 0.93985 -1.14423 0.99350 3.02723 0.94603 3.08290 -1.15169 3.06174 -1.08458 0.96403 -1.15825 0.97861 3.02722 -0.93614 -3.07257 1.16076 -3.05431 1.09244 -0.95741 1.16624 -0.97019 -3.02004 -0.00000 0.00009 0.00005 0.00005 -0.00000 -0.00004 0.00000 0.00100 0.00003 -0.00000 -0.00009 -0.01426 0.00005 0.00006 0.00529 0.00187 -0.00097 0.00006 0.00010 0.00003 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00009 -0.00000 0.00000 -0.00005 0.00000 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-0.00007 -0.00002 -0.00004 -0.00003 -0.00006 -0.00008 -0.00007 -0.00003 0.00001 -0.00000 -0.00010 -0.00006 -0.00008 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00004 0.00004 0.00003 0.00004 0.00000 0.00000 -0.00000 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 2.04977 2.62746 2.62840 2.64222 2.05152 2.62564 2.04903 3.00623 2.65051 2.04943 2.62856 2.89303 2.27356 2.27996 1.64521 2.89273 2.72265 2.77551 2.78806 2.88133 2.06360 2.07911 2.87875 2.06212 2.08012 2.88795 2.06578 2.07076 2.88759 2.06569 2.07099 2.06546 2.07363 2.09377 2.09318 2.09618 2.12165 2.08125 2.08027 2.08946 2.10080 2.09293 2.14357 2.04284 2.09677 2.09304 2.08617 2.10394 1.87149 2.04230 2.04226 1.66113 1.73335 2.02446 1.56055 2.12993 2.01625 2.13689 1.64371 1.97965 1.86459 2.01952 1.96901 1.95986 1.92262 1.88175 1.92868 1.93958 1.90971 1.88107 1.92850 1.87916 1.90675 1.93606 1.92957 1.88240 1.93538 1.90238 1.90367 1.93493 1.91532 1.87078 1.93799 1.90240 1.90035 1.93595 1.91617 1.86937 1.92490 1.92779 1.90678 1.92852 1.90814 1.86664 3.08390 3.20947 -3.13837 0.01065 0.01470 -3.11946 -3.13484 0.00544 -0.00473 3.13555 3.13495 -0.00961 -0.01408 3.12455 3.13986 -0.00971 -0.00043 3.13319 2.56074 0.72265 -1.79591 -0.57780 -2.41589 1.34874 -0.00523 -3.13123 3.13348 0.00748 0.01491 3.13982 -3.13471 -0.00979 0.62971 2.73059 -1.50291 -0.58891 -2.67564 1.42319 0.30825 2.37695 -1.61556 -2.81767 -0.74897 1.54170 -1.07947 1.03973 3.09144 -2.95153 -0.83233 1.21938 1.03667 -3.12731 -1.07561 1.15260 -0.96420 -3.00405 2.93481 0.81802 -1.22183 -1.02828 3.13811 1.09826 -0.98936 -3.12413 1.12181 -3.07373 1.07468 -0.96257 1.13423 -1.00054 -3.03779 0.96877 3.10654 -1.14293 3.05147 -1.09394 0.93977 -1.14426 0.99351 3.02722 0.94606 3.08292 -1.15165 3.06178 -1.08455 0.96406 -1.15821 0.97865 3.02726 -0.93614 -3.07257 1.16076 -3.05435 1.09241 -0.95745 1.16622 -0.97020 -3.02006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000007 0.000961 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.157681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0847 1.3904 1.3909 1.3982 1.0856 1.3894 1.0843 1.5909 1.4026 1.0845 1.391 1.5309 1.203 1.2064 0.8706 1.5308 1.4407 1.4687 1.4753 1.5247 1.092 1.1002 1.5234 1.0912 1.1008 1.5282 1.0932 1.0958 1.5281 1.0931 1.0959 1.093 1.0973 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0143|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0053|-DE/DX = 0.0019|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A55 A56 A57 A58 A59 A60 A61 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 119.9621 119.9318 120.1028 121.5615 119.2453 119.1918 119.7168 120.3654 119.9177 122.8203 117.0463 120.1332 119.9271 119.5286 120.5427 107.2302 116.9954 117.0159 95.1846 99.3112 116.0057 89.4182 122.0357 115.5248 122.4331 94.1789 113.4126 106.8291 115.7151 112.8234 112.2931 110.1582 107.8187 110.5057 111.1289 109.4173 107.7765 110.4945 107.6709 109.2511 110.9296 110.5519 107.852 110.8887 108.9989 109.0725 110.8624 109.7402 107.1876 111.0364 108.9994 108.883 110.9211 109.7904 107.1071 110.2904 110.4535 109.2502 110.4961 109.3275 106.9504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0021|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0013|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = 0.0005|-DE/DX = -0.0012|-DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = 0.001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 11 12 14 1 -1 176.6878 -DE/DX|=|-0.0012 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 -179.8167 0.6106 0.8411 -178.7316 -179.613 0.3072 -0.2705 179.6497 179.6404 -0.5493 -0.7867 179.0237 179.8989 -0.5561 -0.0216 179.5233 146.7091 41.3916 -102.9091 -33.0956 -138.4131 77.2862 -0.3004 -179.4033 179.5154 0.4125 0.8539 179.8947 -179.604 -0.5631 36.0771 156.431 -86.1163 -33.7479 -153.311 81.5433 17.6761 136.1912 -92.5482 -161.4228 -42.9077 88.3528 -61.8352 59.5866 177.1413 -169.0926 -47.6709 69.8838 59.3969 -179.1814 -61.6267 66.0175 -55.2694 -172.1451 168.1334 46.8466 -70.0291 -58.9194 179.7938 62.9181 -56.6825 -178.9951 64.2791 -176.1107 61.5766 -55.1491 64.9901 -57.3226 -174.0483 55.5082 177.9908 -65.4851 174.8425 -62.6748 53.8493 -65.5593 56.9233 173.4474 54.2035 176.6369 -65.9868 175.4249 -62.1417 55.2346 -66.3629 56.0705 173.4468 -53.637 -176.0453 66.5068 -174.9992 62.5924 -54.8555 66.8205 -55.5878 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 31 31 31 1.00e+00 60 F 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 0 156.93539999999996 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393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27255 0.49547 0.03081 -0.03134 0.01384 0.00473 0.00586 1.10441 0.88471 0.23156 0.23851 0.16841 0.75510 0.52176 0.53315 0.43166 0.45221 0.23875 0.16019 0.36776 0.24263 0.07961 -0.04586 0.01876 0.00389 0.00424 0.01086 0.02158 0.01812 1.10443 0.88471 0.23423 0.23347 0.16826 0.75551 0.52799 0.52562 0.43031 0.46010 0.21834 0.20443 0.36664 -0.05928 0.03425 0.07974 0.03123 0.00396 0.00725 0.00710 0.01677 0.02469 1.10440 0.88472 0.23706 0.23189 0.17000 0.75417 0.53105 0.52231 0.43512 0.44581 0.16009 0.25644 0.36962 0.06695 -0.05525 0.11560 0.02395 0.00373 0.01093 0.00448 0.02138 0.01830 1.10448 0.88469 0.23275 0.24037 0.15757 0.75686 0.52518 0.55212 0.40956 0.45549 0.17310 0.21765 0.34234 -0.14173 -0.18907 -0.02067 -0.06259 0.00366 0.00999 0.00814 0.01475 0.01997 0.27311 0.49273 0.03335 -0.06815 0.00908 0.00953 0.00569 1.10438 0.88467 0.23619 0.23334 0.17226 0.75212 0.52864 0.52213 0.43937 0.46087 0.20204 0.19527 0.37290 -0.07017 0.08137 -0.07425 -0.00111 0.00414 0.00782 0.00776 0.01569 0.02175 0.27253 0.49424 0.02646 -0.04908 0.00504 0.01348 0.00608 0.27232 0.49245 0.05516 -0.02183 0.00941 0.00977 0.00604 1.13245 0.85447 0.10893 0.19201 0.16475 0.63099 0.27096 0.41803 0.36960 0.43359 0.17598 0.12460 0.27032 0.05145 -0.01592 0.01052 0.05874 0.00787 0.01765 0.01747 0.01850 0.01278 0.25331 0.56195 0.12315 0.02487 0.00352 0.00962 0.00562 0.20919 0.40864 0.18653 -0.01128 0.00768 0.02957 0.00634 1.10447 0.88469 0.20262 0.24347 0.18314 0.75231 0.48267 0.53846 0.46097 0.40523 0.05549 0.16310 0.37623 0.36459 -0.07645 -0.06131 -0.00667 0.00551 0.01129 0.01239 0.03351 0.03036 1.09540 0.89593 0.23664 0.29964 0.25005 0.84350 0.55795 0.66313 0.58318 0.75227 0.35195 0.55092 0.40847 -0.40181 -0.15783 -0.01626 -0.07894 0.00780 0.00862 0.00515 0.00594 0.00691 1.10443 0.88488 0.21061 0.20745 0.21082 0.74065 0.50898 0.50160 0.50393 0.47008 0.22701 0.26249 0.28618 -0.06847 -0.01242 -0.03905 0.01598 0.01234 0.01872 0.01361 0.01703 0.01522 1.10445 0.88484 0.21667 0.22304 0.18776 0.74322 0.51982 0.53025 0.46362 0.46037 0.24429 0.33030 0.19490 0.07466 0.02289 0.07124 -0.00134 0.01400 0.01840 0.01906 0.01240 0.01294 1.10430 0.88500 0.20943 0.21686 0.21317 0.73252 0.50774 0.51679 0.51257 0.48433 0.24340 0.33313 0.27785 0.23335 0.00594 0.04628 -0.06218 0.00867 0.01268 0.01486 0.01003 0.01122 0.27425 0.47421 0.02065 -0.01478 0.00593 0.00434 0.01048 0.27415 0.47430 0.05995 0.00680 0.00411 0.01099 0.00526 1.10429 0.88500 0.20867 0.21369 0.21747 0.73252 0.50880 0.51291 0.51712 0.48331 0.22035 0.29188 0.33753 0.13087 -0.03378 -0.05738 0.04940 0.01176 0.01142 0.00905 0.01373 0.01140 0.27414 0.46646 0.02064 0.02659 0.00765 0.00766 0.00596 0.27347 0.47258 0.04031 -0.01120 0.00400 0.01070 0.00519 1.10431 0.88505 0.21394 0.21542 0.20857 0.73122 0.51020 0.51439 0.51038 0.48906 0.30620 0.32040 0.22395 0.18482 -0.01015 -0.00976 -0.04363 0.01228 0.01177 0.01318 0.00966 0.01170 0.27281 0.48236 0.03054 -0.01759 0.00731 0.00744 0.00738 0.27283 0.48106 0.04034 0.00503 0.00462 0.01062 0.00616 0.27263 0.48264 0.03188 -0.02130 0.00618 0.00485 0.01115 0.27267 0.47871 0.03576 0.01975 0.00461 0.01106 0.00574 0.27341 0.48316 0.03331 -0.02209 0.01059 0.00667 0.00476 0.27281 0.48379 0.05159 0.02577 0.00467 0.01052 0.00598 0.26091 0.54339 0.19978 -0.00067 0.00381 0.00489 0.00472 0.26197 0.53669 0.18643 0.02273 0.00246 0.00401 0.00645 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 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H H H 0.208083 -0.441991 -0.259742 -0.312749 0.305392 0.244669 -0.097155 0.231255 0.176685 -0.325761 0.017966 0.163338 -0.166079 0.131387 -0.092070 -0.347780 -0.517939 0.224925 0.164433 -0.380011 0.190897 0.204947 -0.412958 0.209762 0.179332 0.211975 0.171700 0.210188 0.144881 -0.016839 -0.020742 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.398774 -0.390415 -0.339893 -0.320629 -0.313641 0.038274 0.046708 0.049479 0.051838 0.055345 1.086098 1.300852 1.359628 1.246760 1.253120 0.143935 0.166149 0.491335 0.567800 0.629312 5.071024433348D+02 3.6986 -2.8816 -0.0869 4.6895 -74.8022 -83.7425 -83.3801 2.1650 1.2085 -0.4451 5.8394 -3.1009 -2.7385 2.1650 1.2085 -0.4451 -35.1232 59.2580 2.8744 -5.6372 22.6498 -1.8621 4.0224 32.2179 -1.4457 -1.6852 -2472.8555 -912.3247 -364.9358 -90.0755 -13.7813 -78.4924 13.2007 -35.0445 -3.9922 -569.8419 -514.1515 -227.3081 1.1419 2.8166 -48.3355 0 -509.5330729 3.583E-9 0.002438 4.3414678,-2.3054487,-2.0360191,1.6096543,0.8984689,-0.330901 C01 [X(C11H18B1N1)] 1.4551559 -1.1337273 -0.0341979 0.000002243 -0.000004474 -0.000000388 -0.000004208 0.000000721 -0.000004309 -0.000003639 -0.000004633 -0.000003463 -0.000001833 -0.000004530 0.000002171 0.000036624 0.000015527 0.000010852 0.000001737 0.000000380 0.000002724 0.000008144 0.000009284 -0.000001025 0.000003685 -0.000003156 -0.000003129 -0.000005092 -0.000005647 -0.000001110 0.012974351 -0.000418908 0.008848003 -0.014731906 0.005758064 -0.005965529 0.001076482 -0.002815732 -0.001714364 -0.000024519 -0.000018157 -0.000010919 0.000646402 -0.002575215 -0.001130653 0.000015057 -0.000019953 0.000005898 0.000010415 -0.000008721 -0.000019593 -0.000004188 -0.000001375 -0.000002710 -0.000001064 0.000002977 -0.000000976 -0.000002198 0.000004028 0.000000943 -0.000001934 -0.000005645 0.000002134 -0.000001966 0.000004701 0.000003424 -0.000005721 0.000002111 0.000004065 0.000001662 0.000003814 -0.000001406 -0.000000552 0.000000666 0.000000390 -0.000000805 0.000000808 -0.000000302 0.000000358 0.000001721 -0.000000045 -0.000001067 0.000001584 0.000002340 0.000000808 0.000001736 -0.000000309 0.000000070 0.000002000 0.000000789 -0.000009082 0.000041972 0.000026756 0.000021734 0.000034052 -0.000050260 156.93539999999996 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,14;11;12/E:(4,5)(8,9);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3;;/rA:31nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.3286,-1.6157,-.2793;-3.2749,-1.3694,-.204;-2.8814,-.0464,-.0362;-2.3202,-2.3792,-.2617;-1.5327,.3092,.0609;-3.6392,.7283,.0278;-.9722,-2.0594,-.1567;-2.6227,-3.4129,-.3868;-.225,-2.8443,-.1996;-1.0487,1.8134,.2448;.2178,1.7805,1.1043;.4531,1.0391,.7134;-.5927,-.7297,-.0065;.7859,-.328,.1104;1.6212,-1.1631,.9834;1.4212,-.0751,-1.1969;2.9641,-.485,1.2312;1.0786,-1.3156,1.9188;1.7885,-2.1503,.5273;2.7645,.6191,-1.0118;.7396,.5445,-1.782;1.5497,-1.0302,-1.7288;3.676,-.1876,-.088;3.5764,-1.1298,1.8672;2.798,.4483,1.7808;3.2291,.7621,-1.9909;2.5936,1.6149,-.5875;4.6093,.3512,.0947;3.9429,-1.1333,-.5763;-1.6784,2.5006,1.0053;-.6082,2.3704,-.7305; Gaussian 16 GINC-IRENE5868 PENASFRA h_benzopiperidine ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 156.93539999999996 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,14;11;12/E:(4,5)(8,9);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3;;/rA:31nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:-4.3286,-1.6157,-.2793;-3.2749,-1.3694,-.204;-2.8814,-.0464,-.0362;-2.3202,-2.3792,-.2617;-1.5327,.3092,.0609;-3.6392,.7283,.0278;-.9722,-2.0594,-.1567;-2.6227,-3.4129,-.3868;-.225,-2.8443,-.1996;-1.0487,1.8134,.2448;.2178,1.7805,1.1043;.4531,1.0391,.7134;-.5927,-.7297,-.0065;.7859,-.328,.1104;1.6212,-1.1631,.9834;1.4212,-.0751,-1.1969;2.9641,-.485,1.2312;1.0786,-1.3156,1.9188;1.7885,-2.1503,.5273;2.7645,.6191,-1.0118;.7396,.5445,-1.782;1.5497,-1.0302,-1.7288;3.676,-.1876,-.088;3.5764,-1.1298,1.8672;2.798,.4483,1.7808;3.2291,.7621,-1.9909;2.5936,1.6149,-.5875;4.6093,.3512,.0947;3.9429,-1.1333,-.5763;-1.6784,2.5006,1.0053;-.6082,2.3704,-.7305; h_benzopiperidine 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0847 1.3904 1.3909 1.3982 1.0856 1.3894 1.0843 1.5909 1.4026 1.0845 1.391 1.5309 1.203 1.2064 0.8706 1.5308 1.4407 1.4687 1.4753 1.5247 1.092 1.1002 1.5234 1.0912 1.1008 1.5282 1.0932 1.0958 1.5281 1.0931 1.0959 1.093 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 119.9621 119.9318 120.1028 121.5615 119.2453 119.1918 119.7168 120.3654 119.9177 122.8203 117.0463 120.1332 119.9271 119.5286 120.5427 107.2302 116.9954 117.0159 95.1846 99.3112 116.0057 89.4182 122.0357 115.5248 122.4331 94.1789 113.4126 106.8291 115.7151 112.8234 112.2931 110.1582 107.8187 110.5057 111.1289 109.4173 107.7765 110.4945 107.6709 109.2511 110.9296 110.5519 107.852 110.8887 108.9989 109.0725 110.8624 109.7402 107.1876 111.0364 108.9994 108.883 110.9211 109.7904 107.1071 110.2904 110.4535 109.2502 110.4961 109.3275 106.9504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 11 11 12 12 14 14 1 1 -1 -2 176.6878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.8806 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -179.8167 0.6106 0.8411 -178.7316 -179.613 0.3072 -0.2705 179.6497 179.6404 -0.5493 -0.7867 179.0237 179.8989 -0.5561 -0.0216 179.5233 146.7091 41.3916 -102.9091 -33.0956 -138.4131 77.2862 -0.3004 -179.4033 179.5154 0.4125 0.8539 179.8947 -179.604 -0.5631 36.0771 156.431 -86.1163 -33.7479 -153.311 81.5433 17.6761 136.1912 -92.5482 -161.4228 -42.9077 88.3528 -61.8352 59.5866 177.1413 -169.0926 -47.6709 69.8838 59.3969 -179.1814 -61.6267 66.0175 -55.2694 -172.1451 168.1334 46.8466 -70.0291 -58.9194 179.7938 62.9181 -56.6825 -178.9951 64.2791 -176.1107 61.5766 -55.1491 64.9901 -57.3226 -174.0483 55.5082 177.9908 -65.4851 174.8425 -62.6748 53.8493 -65.5593 56.9233 173.4474 54.2035 176.6369 -65.9868 175.4249 -62.1417 55.2346 -66.3629 56.0705 173.4468 -53.637 -176.0453 66.5068 -174.9992 62.5924 -54.8555 66.8205 -55.5878 -173.0357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00239 0.00387 0.00486 0.00504 0.00656 0.01148 0.01313 0.01485 0.01654 0.01757 0.01870 0.02068 0.02229 0.02488 0.02543 0.02747 0.02779 0.02946 0.03104 0.03740 0.03784 0.03894 0.03908 0.03974 0.04042 0.04354 0.04736 0.05132 0.05433 0.05923 0.06113 0.06530 0.06906 0.07082 0.07266 0.07329 0.07782 0.07847 0.08261 0.08926 0.10203 0.10845 0.11107 0.11344 0.12018 0.12290 0.12565 0.15776 0.17375 0.18082 0.19061 0.19508 0.19759 0.21125 0.22174 0.22296 0.23040 0.25742 0.26221 0.26541 0.26800 0.29176 0.30504 0.30618 0.32688 0.32793 0.33004 0.33218 0.33314 0.33911 0.34001 0.34135 0.34269 0.34596 0.34986 0.35646 0.35981 0.36143 0.36405 0.39560 0.42479 0.46795 0.47899 0.51265 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 66.87 degrees. 1 2 1 0.00035223 0.00000006 0.00000000 0.00000004 0.00000001 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 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 A57 A58 A59 A60 A61 A62 A63 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.04977 2.62744 2.62841 2.64222 2.05152 2.62564 2.04902 3.00630 2.65053 2.04943 2.62857 2.89303 2.27338 2.27969 1.64521 2.89272 2.72259 2.77545 2.78800 2.88135 2.06360 2.07913 2.87875 2.06211 2.08014 2.88795 2.06578 2.07076 2.88760 2.06568 2.07099 2.06546 2.07364 2.09373 2.09320 2.09619 2.12165 2.08122 2.08029 2.08945 2.10077 2.09296 2.14362 2.04284 2.09672 2.09312 2.08617 2.10387 1.87152 2.04196 2.04231 1.66128 1.73331 2.02468 1.56064 2.12993 2.01629 2.13686 1.64373 1.97942 1.86452 2.01961 1.96914 1.95988 1.92262 1.88179 1.92869 1.93957 1.90969 1.88106 1.92849 1.87921 1.90679 1.93609 1.92950 1.88237 1.93537 1.90239 1.90367 1.93491 1.91533 1.87078 1.93795 1.90240 1.90037 1.93594 1.91620 1.86937 1.92493 1.92778 1.90677 1.92852 1.90812 1.86664 3.08378 3.20932 -3.13839 0.01066 0.01468 -3.11946 -3.13484 0.00536 -0.00472 3.13548 3.13532 -0.00959 -0.01373 3.12455 3.13983 -0.00971 -0.00038 3.13327 2.56056 0.72242 -1.79610 -0.57763 -2.41576 1.34890 -0.00524 -3.13118 3.13313 0.00720 0.01490 3.13976 -3.13468 -0.00983 0.62966 2.73024 -1.50301 -0.58901 -2.67578 1.42320 0.30851 2.37699 -1.61527 -2.81736 -0.74888 1.54205 -1.07923 1.03998 3.09170 -2.95122 -0.83201 1.21970 1.03667 -3.12731 -1.07559 1.15222 -0.96463 -3.00450 2.93448 0.81763 -1.22224 -1.02834 3.13799 1.09813 -0.98930 -3.12405 1.12188 -3.07371 1.07471 -0.96253 1.13429 -1.00047 -3.03772 0.96880 3.10653 -1.14293 3.05158 -1.09388 0.93985 -1.14423 0.99350 3.02723 0.94603 3.08290 -1.15169 3.06174 -1.08458 0.96403 -1.15825 0.97861 3.02722 -0.93614 -3.07257 1.16076 -3.05431 1.09244 -0.95741 1.16624 -0.97019 -3.02004 -0.00000 0.00009 0.00005 0.00005 -0.00000 -0.00004 0.00000 0.00100 0.00003 -0.00000 -0.00009 -0.01426 0.00005 0.00006 0.00529 0.00187 -0.00097 0.00006 0.00010 0.00003 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00009 -0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00004 0.00008 0.00009 -0.00004 -0.00005 -0.00005 0.00003 0.00002 -0.00033 -0.00039 0.00072 0.00008 -0.00019 0.00010 0.00215 -0.00014 -0.00040 -0.00128 -0.00022 0.00011 0.00101 0.00046 -0.00124 0.00079 -0.00099 0.00096 -0.00034 0.00024 0.00030 -0.00026 0.00006 -0.00003 -0.00001 -0.00006 0.00003 0.00001 0.00016 -0.00012 0.00002 0.00001 -0.00009 0.00003 0.00004 -0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00009 0.00006 -0.00000 -0.00004 0.00010 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00116 -0.00065 -0.00010 0.00012 0.00003 0.00024 -0.00005 0.00005 -0.00017 -0.00007 0.00047 0.00031 0.00026 0.00009 0.00021 -0.00002 0.00010 -0.00013 -0.00098 -0.00068 -0.00005 -0.00081 -0.00051 0.00012 -0.00052 -0.00054 -0.00068 -0.00070 0.00038 0.00039 0.00015 0.00016 -0.00015 -0.00022 -0.00044 -0.00017 -0.00009 -0.00049 -0.00117 -0.00055 -0.00040 -0.00119 -0.00057 -0.00042 -0.00011 -0.00017 -0.00018 0.00038 0.00032 0.00031 -0.00003 -0.00009 -0.00010 0.00072 0.00069 0.00071 -0.00047 -0.00050 -0.00048 -0.00009 -0.00012 -0.00009 -0.00005 -0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00013 0.00006 0.00007 0.00009 0.00002 0.00003 0.00007 -0.00000 0.00001 -0.00003 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00006 0.00002 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00000 0.00003 -0.00003 -0.00003 -0.00002 0.00006 -0.00008 0.00001 0.00007 -0.00002 0.00038 -0.00008 -0.00018 0.00004 -0.00022 -0.00007 0.00001 -0.00002 0.00001 -0.00002 0.00013 0.00019 -0.00011 -0.00016 -0.00000 0.00001 -0.00005 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00006 -0.00003 -0.00003 0.00008 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00003 -0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00007 0.00023 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00006 0.00002 0.00007 -0.00039 -0.00005 -0.00036 -0.00003 0.00001 -0.00002 -0.00004 -0.00007 0.00022 0.00027 0.00022 -0.00012 -0.00007 -0.00012 0.00006 -0.00006 0.00038 0.00027 -0.00003 0.00009 -0.00005 0.00007 0.00008 0.00041 0.00016 0.00014 0.00024 0.00003 -0.00030 -0.00020 -0.00047 -0.00041 -0.00031 -0.00058 -0.00040 -0.00042 -0.00044 -0.00039 -0.00042 -0.00043 -0.00005 -0.00008 -0.00009 0.00039 0.00046 0.00047 0.00040 0.00047 0.00049 0.00010 0.00016 0.00018 -0.00004 -0.00006 -0.00005 0.00002 -0.00000 0.00001 -0.00002 -0.00004 -0.00004 -0.00003 0.00001 0.00000 -0.00012 -0.00007 -0.00008 -0.00005 -0.00001 -0.00002 0.00005 0.00004 0.00005 0.00006 0.00004 0.00006 0.00006 0.00004 0.00006 -0.00003 -0.00002 -0.00003 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00009 -0.00001 -0.00000 -0.00001 0.00000 0.00019 0.00031 -0.00000 -0.00000 0.00010 0.00007 0.00005 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00000 0.00003 -0.00003 -0.00003 -0.00002 0.00006 -0.00008 0.00001 0.00007 -0.00002 0.00038 -0.00008 -0.00018 0.00004 -0.00022 -0.00007 0.00001 -0.00002 0.00001 -0.00002 0.00013 0.00019 -0.00011 -0.00016 -0.00000 0.00001 -0.00005 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00006 -0.00003 -0.00003 0.00008 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00003 -0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00007 0.00023 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00006 0.00002 0.00007 -0.00039 -0.00005 -0.00036 -0.00003 0.00001 -0.00002 -0.00004 -0.00007 0.00022 0.00027 0.00022 -0.00012 -0.00007 -0.00012 0.00006 -0.00006 0.00038 0.00027 -0.00003 0.00009 -0.00005 0.00007 0.00008 0.00041 0.00016 0.00014 0.00024 0.00003 -0.00030 -0.00020 -0.00047 -0.00041 -0.00031 -0.00058 -0.00040 -0.00042 -0.00044 -0.00039 -0.00042 -0.00043 -0.00005 -0.00008 -0.00009 0.00039 0.00046 0.00047 0.00040 0.00047 0.00049 0.00010 0.00016 0.00018 -0.00004 -0.00006 -0.00005 0.00002 -0.00000 0.00001 -0.00002 -0.00004 -0.00004 -0.00003 0.00001 0.00000 -0.00012 -0.00007 -0.00008 -0.00005 -0.00001 -0.00002 0.00005 0.00004 0.00005 0.00006 0.00004 0.00006 0.00006 0.00004 0.00006 -0.00003 -0.00002 -0.00003 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 2.04977 2.62745 2.62841 2.64224 2.05152 2.62564 2.04903 3.00620 2.65051 2.04943 2.62856 2.89303 2.27357 2.28000 1.64521 2.89272 2.72268 2.77551 2.78805 2.88133 2.06361 2.07910 2.87874 2.06212 2.08012 2.88795 2.06578 2.07076 2.88759 2.06569 2.07099 2.06546 2.07363 2.09376 2.09319 2.09618 2.12167 2.08124 2.08026 2.08945 2.10080 2.09293 2.14358 2.04282 2.09678 2.09304 2.08618 2.10394 1.87150 2.04234 2.04223 1.66111 1.73335 2.02446 1.56057 2.12994 2.01627 2.13687 1.64371 1.97955 1.86471 2.01950 1.96898 1.95988 1.92263 1.88174 1.92868 1.93957 1.90972 1.88107 1.92850 1.87915 1.90676 1.93606 1.92957 1.88240 1.93538 1.90239 1.90367 1.93493 1.91532 1.87078 1.93799 1.90240 1.90034 1.93595 1.91617 1.86937 1.92490 1.92779 1.90678 1.92852 1.90814 1.86664 3.08385 3.20955 -3.13837 0.01066 0.01469 -3.11947 -3.13483 0.00543 -0.00470 3.13555 3.13493 -0.00964 -0.01409 3.12453 3.13984 -0.00972 -0.00042 3.13321 2.56078 0.72269 -1.79588 -0.57775 -2.41584 1.34877 -0.00519 -3.13123 3.13352 0.00747 0.01488 3.13985 -3.13473 -0.00976 0.62974 2.73065 -1.50286 -0.58887 -2.67554 1.42323 0.30821 2.37679 -1.61574 -2.81777 -0.74919 1.54147 -1.07963 1.03956 3.09126 -2.95162 -0.83243 1.21927 1.03662 -3.12738 -1.07568 1.15261 -0.96417 -3.00402 2.93489 0.81810 -1.22175 -1.02824 3.13816 1.09831 -0.98933 -3.12411 1.12183 -3.07369 1.07471 -0.96253 1.13427 -1.00051 -3.03775 0.96877 3.10654 -1.14293 3.05146 -1.09395 0.93976 -1.14428 0.99349 3.02721 0.94608 3.08293 -1.15164 3.06180 -1.08453 0.96408 -1.15819 0.97866 3.02727 -0.93617 -3.07259 1.16073 -3.05438 1.09238 -0.95748 1.16619 -0.97024 -3.02010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000007 0.001473 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.229277e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0847 1.3904 1.3909 1.3982 1.0856 1.3894 1.0843 1.5909 1.4026 1.0845 1.391 1.5309 1.203 1.2064 0.8706 1.5308 1.4407 1.4687 1.4753 1.5247 1.092 1.1002 1.5234 1.0912 1.1008 1.5282 1.0932 1.0958 1.5281 1.0931 1.0959 1.093 1.0973 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0143|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0053|-DE/DX = 0.0019|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A55 A56 A57 A58 A59 A60 A61 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 12 12 12 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 13 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 119.9621 119.9318 120.1028 121.5615 119.2453 119.1918 119.7168 120.3654 119.9177 122.8203 117.0463 120.1332 119.9271 119.5286 120.5427 107.2302 116.9954 117.0159 95.1846 99.3112 116.0057 89.4182 122.0357 115.5248 122.4331 94.1789 113.4126 106.8291 115.7151 112.8234 112.2931 110.1582 107.8187 110.5057 111.1289 109.4173 107.7765 110.4945 107.6709 109.2511 110.9296 110.5519 107.852 110.8887 108.9989 109.0725 110.8624 109.7402 107.1876 111.0364 108.9994 108.883 110.9211 109.7904 107.1071 110.2904 110.4535 109.2502 110.4961 109.3275 106.9504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0021|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0013|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = 0.0005|-DE/DX = -0.0012|-DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = 0.001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 11 12 14 1 -1 176.6878 -DE/DX|=|-0.0012 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 10 10 10 5 5 5 7 7 7 12 12 12 13 13 13 16 16 16 12 12 12 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 13 15 16 12 15 16 12 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 -179.8167 0.6106 0.8411 -178.7316 -179.613 0.3072 -0.2705 179.6497 179.6404 -0.5493 -0.7867 179.0237 179.8989 -0.5561 -0.0216 179.5233 146.7091 41.3916 -102.9091 -33.0956 -138.4131 77.2862 -0.3004 -179.4033 179.5154 0.4125 0.8539 179.8947 -179.604 -0.5631 36.0771 156.431 -86.1163 -33.7479 -153.311 81.5433 17.6761 136.1912 -92.5482 -161.4228 -42.9077 88.3528 -61.8352 59.5866 177.1413 -169.0926 -47.6709 69.8838 59.3969 -179.1814 -61.6267 66.0175 -55.2694 -172.1451 168.1334 46.8466 -70.0291 -58.9194 179.7938 62.9181 -56.6825 -178.9951 64.2791 -176.1107 61.5766 -55.1491 64.9901 -57.3226 -174.0483 55.5082 177.9908 -65.4851 174.8425 -62.6748 53.8493 -65.5593 56.9233 173.4474 54.2035 176.6369 -65.9868 175.4249 -62.1417 55.2346 -66.3629 56.0705 173.4468 -53.637 -176.0453 66.5068 -174.9992 62.5924 -54.8555 66.8205 -55.5878 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.084693 0.000000 2.148520 1.390384 0.000000 2.148656 1.390893 2.409903 0.000000 3.411482 2.433762 1.398200 2.819907 0.000000 2.462520 2.141633 1.085618 3.388232 2.148070 0.000000 3.387824 2.404387 2.777012 1.389430 2.443749 3.862443 0.000000 2.480255 2.152916 3.394583 1.084295 3.904202 4.284275 2.146862 0.000000 4.284306 3.387863 3.861515 2.147138 3.423809 4.946922 1.084510 2.471287 0.000000 4.774077 3.909981 2.626219 4.410422 1.590864 2.817007 3.894387 5.494676 4.750849 0.000000 5.841066 4.881823 3.774026 5.060697 2.513449 4.140317 4.213217 6.104357 4.825458 1.530926 0.000000 5.558594 4.532149 3.585966 4.508526 2.213991 4.160970 3.519821 5.521868 4.046461 1.753460 0.870606 0.000000 3.849181 2.764497 2.388665 2.402168 1.402599 3.377552 1.390982 3.386035 2.155042 2.595853 2.862112 2.177237 0.000000 5.288522 4.204036 3.681058 3.740873 2.405096 4.550227 2.481958 4.624121 2.729417 2.823077 2.399272 1.530764 1.440730 0.000000 6.099069 5.042227 4.749703 4.308549 3.600755 5.671170 2.971282 4.994887 2.762971 4.066169 3.263322 2.507388 2.463543 1.468703 0.000000 6.022887 4.971350 4.456458 4.492393 3.233406 5.268065 3.278385 5.305676 3.372385 3.427092 3.191692 2.414039 2.429267 1.475346 2.444933 0.000000 7.532861 6.462806 5.997430 5.808722 4.714005 6.820903 4.460898 6.511743 4.217089 4.728523 3.562517 2.982683 3.773998 2.454666 1.524745 2.905984 0.000000 5.844627 4.843817 4.595086 4.175883 3.593151 5.478288 3.011085 4.838780 2.919551 4.137518 3.315220 2.718263 2.615998 2.081142 1.092013 3.371030 2.172033 0.000000 6.193139 5.175218 5.152841 4.190046 4.158956 6.164075 2.845598 4.678461 2.250358 4.882709 4.272179 3.462663 2.823722 2.121248 1.100227 2.722997 2.156559 1.771049 0.000000 7.472799 6.409456 5.768089 5.950352 4.439873 6.488462 4.676355 6.757900 4.646661 4.188771 3.508952 2.914644 3.755089 2.463957 2.909354 1.523371 2.508001 3.895313 3.315281 0.000000 5.710614 4.719045 4.063063 4.496878 2.935107 4.741605 3.514589 5.377071 3.862437 2.985924 3.182867 2.559979 2.559503 2.084419 3.367607 1.091223 3.884355 4.155828 3.700747 2.167734 0.000000 6.082661 5.071257 4.844347 4.353038 3.807672 5.753526 3.144999 4.988753 2.962953 4.328158 4.207209 3.383575 2.765302 2.111685 2.716398 1.100761 3.325566 3.688931 2.530206 2.170180 1.771695 0.000000 8.133251 7.051640 6.559130 6.386572 5.234436 7.373231 5.011412 7.082766 4.721059 5.141726 4.153829 3.540314 4.303788 2.900272 2.514364 2.515308 1.528238 3.470718 2.791740 1.528053 3.468184 2.814834 0.000000 8.205609 7.161536 6.819062 6.392433 5.606768 7.674678 5.064553 6.980052 4.654193 5.717185 4.509138 3.973681 4.588269 3.393466 2.145950 3.891815 1.093163 2.505173 2.456258 3.465010 4.916039 4.128960 2.172651 0.000000 7.700158 6.642570 5.983469 6.193778 4.661773 6.677509 4.925121 6.999359 4.888927 4.361192 2.981632 2.643283 4.009861 2.727853 2.148849 3.322112 1.095800 2.467122 3.056645 2.798027 4.115816 4.007659 2.160447 1.761743 0.000000 8.105662 7.073765 6.466242 6.607007 5.204731 7.158863 5.382919 7.365254 5.305207 4.939886 4.436812 3.885312 4.557339 3.401884 3.890810 2.144715 3.465196 4.922076 4.110849 1.093113 2.507693 2.470034 2.173185 4.311006 3.809200 0.000000 7.645231 6.594949 5.748061 6.340781 4.376290 6.325596 5.138256 7.247741 5.289598 3.741456 2.921350 2.570150 3.998458 2.744076 3.336326 2.145299 2.802636 4.143030 4.008524 1.095918 2.451594 3.064153 2.161011 3.811121 2.647915 1.760885 0.000000 9.159367 8.075284 7.502357 7.456555 6.142180 8.257357 6.084985 8.167105 5.802411 5.845755 4.727315 4.257878 5.314066 3.883229 3.465836 3.466120 2.167384 4.309425 3.794977 2.167757 4.305083 3.820208 1.092994 2.530253 2.476522 2.534430 2.474857 0.000000 8.290866 7.231283 6.931382 6.393595 5.698138 7.830630 5.019150 6.952655 4.521141 5.854334 5.019102 4.308254 4.589068 3.329638 2.797169 2.804310 2.155318 3.802992 2.625643 2.156146 3.811820 2.658194 1.097321 2.470856 3.060760 2.470435 3.061584 1.760137 0.000000 5.061444 4.357552 3.003260 5.082351 2.390726 2.818070 4.758498 6.148167 5.668572 1.203021 2.030727 2.600930 3.554903 3.856839 4.930618 4.592541 5.524378 4.795812 5.820595 5.229592 4.176387 5.510276 6.090283 6.444833 4.985158 6.006923 4.644559 6.707021 6.877950 0.000000 5.471220 4.623277 3.389780 5.070498 2.393670 3.529650 4.481687 6.133813 5.255688 1.206359 2.096823 2.232423 3.183568 3.151603 4.515955 3.211935 4.976345 4.842659 5.269133 3.810754 2.501257 4.149434 5.030997 6.042405 4.647972 4.347444 3.292920 5.655119 5.745669 2.043335 0.000000 1.6891067 0.5070436 0.4489564 1 -509.533072871 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.81D-14 1.04D-09 XBig12= 8.12D+01 2.55D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.81D-14 1.04D-09 XBig12= 6.79D+00 2.31D-01. 93 vectors produced by pass 2 Test12= 1.81D-14 1.04D-09 XBig12= 1.35D-01 4.35D-02. 93 vectors produced by pass 3 Test12= 1.81D-14 1.04D-09 XBig12= 1.06D-03 5.06D-03. 93 vectors produced by pass 4 Test12= 1.81D-14 1.04D-09 XBig12= 8.55D-06 4.13D-04. 93 vectors produced by pass 5 Test12= 1.81D-14 1.04D-09 XBig12= 6.41D-08 2.96D-05. 86 vectors produced by pass 6 Test12= 1.81D-14 1.04D-09 XBig12= 4.13D-10 2.37D-06. 26 vectors produced by pass 7 Test12= 1.81D-14 1.04D-09 XBig12= 2.35D-12 1.42D-07. 3 vectors produced by pass 8 Test12= 1.81D-14 1.04D-09 XBig12= 1.21D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 673 with 96 vectors. Isotropic polarizability for W= 0.000000 174.65 Bohr**3. 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27255 0.49547 0.03081 -0.03134 0.01384 0.00473 0.00586 1.10441 0.88471 0.23156 0.23851 0.16841 0.75510 0.52176 0.53315 0.43166 0.45221 0.23875 0.16019 0.36776 0.24263 0.07961 -0.04586 0.01876 0.00389 0.00424 0.01086 0.02158 0.01812 1.10443 0.88471 0.23423 0.23347 0.16826 0.75551 0.52799 0.52562 0.43031 0.46010 0.21834 0.20443 0.36664 -0.05928 0.03425 0.07974 0.03123 0.00396 0.00725 0.00710 0.01677 0.02469 1.10440 0.88472 0.23706 0.23189 0.17000 0.75417 0.53105 0.52231 0.43512 0.44581 0.16009 0.25644 0.36962 0.06695 -0.05525 0.11560 0.02395 0.00373 0.01093 0.00448 0.02138 0.01830 1.10448 0.88469 0.23275 0.24037 0.15757 0.75686 0.52518 0.55212 0.40956 0.45549 0.17310 0.21765 0.34234 -0.14173 -0.18907 -0.02067 -0.06259 0.00366 0.00999 0.00814 0.01475 0.01997 0.27311 0.49273 0.03335 -0.06815 0.00908 0.00953 0.00569 1.10438 0.88467 0.23619 0.23334 0.17226 0.75212 0.52864 0.52213 0.43937 0.46087 0.20204 0.19527 0.37290 -0.07017 0.08137 -0.07425 -0.00111 0.00414 0.00782 0.00776 0.01569 0.02175 0.27253 0.49424 0.02646 -0.04908 0.00504 0.01348 0.00608 0.27232 0.49245 0.05516 -0.02183 0.00941 0.00977 0.00604 1.13245 0.85447 0.10893 0.19201 0.16475 0.63099 0.27096 0.41803 0.36960 0.43359 0.17598 0.12460 0.27032 0.05145 -0.01592 0.01052 0.05874 0.00787 0.01765 0.01747 0.01850 0.01278 0.25331 0.56195 0.12315 0.02487 0.00352 0.00962 0.00562 0.20919 0.40864 0.18653 -0.01128 0.00768 0.02957 0.00634 1.10447 0.88469 0.20262 0.24347 0.18314 0.75231 0.48267 0.53846 0.46097 0.40523 0.05549 0.16310 0.37623 0.36459 -0.07645 -0.06131 -0.00667 0.00551 0.01129 0.01239 0.03351 0.03036 1.09540 0.89593 0.23664 0.29964 0.25005 0.84350 0.55795 0.66313 0.58318 0.75227 0.35195 0.55092 0.40847 -0.40181 -0.15783 -0.01626 -0.07894 0.00780 0.00862 0.00515 0.00594 0.00691 1.10443 0.88488 0.21061 0.20745 0.21082 0.74065 0.50898 0.50160 0.50393 0.47008 0.22701 0.26249 0.28618 -0.06847 -0.01242 -0.03905 0.01598 0.01234 0.01872 0.01361 0.01703 0.01522 1.10445 0.88484 0.21667 0.22304 0.18776 0.74322 0.51982 0.53025 0.46362 0.46037 0.24429 0.33030 0.19490 0.07466 0.02289 0.07124 -0.00134 0.01400 0.01840 0.01906 0.01240 0.01294 1.10430 0.88500 0.20943 0.21686 0.21317 0.73252 0.50774 0.51679 0.51257 0.48433 0.24340 0.33313 0.27785 0.23335 0.00594 0.04628 -0.06218 0.00867 0.01268 0.01486 0.01003 0.01122 0.27425 0.47421 0.02065 -0.01478 0.00593 0.00434 0.01048 0.27415 0.47430 0.05995 0.00680 0.00411 0.01099 0.00526 1.10429 0.88500 0.20867 0.21369 0.21747 0.73252 0.50880 0.51291 0.51712 0.48331 0.22035 0.29188 0.33753 0.13087 -0.03378 -0.05738 0.04940 0.01176 0.01142 0.00905 0.01373 0.01140 0.27414 0.46646 0.02064 0.02659 0.00765 0.00766 0.00596 0.27347 0.47258 0.04031 -0.01120 0.00400 0.01070 0.00519 1.10431 0.88505 0.21394 0.21542 0.20857 0.73122 0.51020 0.51439 0.51038 0.48906 0.30620 0.32040 0.22395 0.18482 -0.01015 -0.00976 -0.04363 0.01228 0.01177 0.01318 0.00966 0.01170 0.27281 0.48236 0.03054 -0.01759 0.00731 0.00744 0.00738 0.27283 0.48106 0.04034 0.00503 0.00462 0.01062 0.00616 0.27263 0.48264 0.03188 -0.02130 0.00618 0.00485 0.01115 0.27267 0.47871 0.03576 0.01975 0.00461 0.01106 0.00574 0.27341 0.48316 0.03331 -0.02209 0.01059 0.00667 0.00476 0.27281 0.48379 0.05159 0.02577 0.00467 0.01052 0.00598 0.26091 0.54339 0.19978 -0.00067 0.00381 0.00489 0.00472 0.26197 0.53669 0.18643 0.02273 0.00246 0.00401 0.00645 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 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H H H 0.208083 -0.441991 -0.259742 -0.312749 0.305392 0.244669 -0.097155 0.231255 0.176685 -0.325761 0.017966 0.163338 -0.166079 0.131387 -0.092070 -0.347780 -0.517939 0.224925 0.164433 -0.380011 0.190897 0.204947 -0.412958 0.209762 0.179332 0.211975 0.171700 0.210188 0.144881 -0.016839 -0.020742 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 20 23 C C C C C B C N C C C C C -0.233908 -0.015073 -0.081494 0.305392 0.079530 -0.345376 -0.166079 0.294725 0.297289 0.048064 -0.128844 0.003664 -0.057889 -0.00000 208.120 2.584 187.064 1.571 5.713 128.775 181.565 -3.466 183.768 1.346 7.158 131.626 -606.6927 -17.7359 0.0003 0.0004 0.0007 10.7375 18.4481 63.0359 91.0631 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 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 -606.6392 62.7816 91.0432 106.1443 186.3743 240.8089 256.7188 269.5931 312.3603 324.3517 383.2122 431.8109 464.0883 468.9155 497.4945 518.5996 569.4181 577.6543 644.9930 727.1884 729.3279 759.9432 789.3714 819.3373 829.1266 859.5802 864.2821 884.8969 903.6907 909.4162 935.7413 955.9730 980.5550 986.5097 1017.9222 1046.6938 1064.6741 1070.5704 1085.6545 1089.8186 1119.4258 1137.1062 1163.3941 1175.5417 1179.9264 1188.3493 1204.5715 1230.8983 1255.1855 1272.8386 1297.2541 1306.0308 1314.9823 1326.4223 1359.3752 1364.2370 1394.5866 1396.4418 1398.4649 1428.0523 1441.0444 1484.9357 1488.4638 1489.9557 1498.1218 1499.0342 1514.7391 1520.5990 1638.8547 1672.1172 2493.2234 2557.1947 2628.6696 2995.7400 2999.9404 3032.8536 3048.2717 3048.8083 3097.5983 3102.1159 3105.7330 3110.0508 3121.7508 3176.3970 3187.8776 3197.7724 3210.3620 1.2009 3.0632 3.4210 3.3142 2.6688 2.1839 1.9058 3.5174 1.4524 3.1696 1.7714 2.4099 2.6929 2.7592 2.7800 1.7757 3.2723 3.6744 3.7771 1.6456 1.7497 2.3344 1.7092 2.3718 1.5260 2.8126 1.5999 1.3723 1.2382 1.6095 2.1300 2.6115 1.3805 1.3588 1.3165 2.6401 1.8592 1.7476 1.3538 1.4741 2.0585 1.6520 1.4211 1.8011 1.4129 1.1375 1.5045 1.4497 2.2320 1.9389 1.2413 1.4602 1.5675 2.7418 1.3593 1.4744 1.4963 1.4595 1.4065 1.4746 1.0830 1.0945 2.3299 1.0919 1.0976 1.0963 1.1722 2.2679 6.0613 6.2228 1.0578 1.1194 1.0192 1.0715 1.0698 1.0680 1.0634 1.0630 1.0950 1.1007 1.1022 1.0957 1.0936 1.0868 1.0887 1.0935 1.0986 0.2604 0.0071 0.0167 0.0220 0.0546 0.0746 0.0740 0.1506 0.0835 0.1965 0.1533 0.2647 0.3417 0.3575 0.4054 0.2814 0.6251 0.7224 0.9258 0.5127 0.5483 0.7943 0.6275 0.9381 0.6181 1.2244 0.7041 0.6331 0.5958 0.7843 1.0988 1.4062 0.7820 0.7791 0.8037 1.7042 1.2417 1.1801 0.9401 1.0316 1.5198 1.2586 1.1332 1.4664 1.1589 0.9464 1.2862 1.2941 2.0718 1.8508 1.2308 1.4675 1.5969 2.8421 1.4799 1.6168 1.7146 1.6768 1.6207 1.7718 1.3250 1.4220 3.0413 1.4282 1.4514 1.4515 1.5847 3.0896 9.5918 10.2510 3.8742 4.3129 4.1494 5.6659 5.6723 5.7881 5.8217 5.8214 6.1905 6.2407 6.2637 6.2442 6.2791 6.4606 6.5188 6.5882 6.6709 1687.7347 0.7804 0.5305 1.5934 0.6053 12.8983 1.9675 2.5224 2.5741 3.0461 7.9141 32.1832 5.1881 5.4696 38.8258 21.7276 13.8631 32.1519 9.8657 93.5275 23.6663 48.9895 34.2568 21.8364 1.5601 0.3040 6.0711 10.7369 25.0434 7.4682 2.9045 7.9084 0.0462 2.3029 0.0376 18.1484 13.4500 15.3009 0.6230 2.5595 9.9345 12.6106 4.0731 17.6507 0.3999 0.2396 3.3323 23.9897 38.6147 14.6123 1.9583 8.7782 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