Gaussian 16 GINC-EXP-5-22 CLIN7 IRC B ES64L-G16RevC.01 11-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 38 38 235 (6D, 7F) 6-31G(d,p) 75 75 75 75 75 75 75 75 75 C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FOpt # opt=(maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 120.107 1 1 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0154,-.2798,-.285;-.9889,.2722,-1.6948;-2.0484,-1.3889,-.1863;-.9268,.6663,.9294;.0305,1.8124,.6449;1.4014,1.2379,.1764;1.3023,-.1899,-.2212;.4265,-1.0047,.513;2.0847,-.706,-1.3601;-.1799,-.3895,1.7682;-.2794,1.0825,-1.8602;-1.9864,.6709,-1.905;-.8019,-.5151,-2.4279;-1.867,-2.1681,-.9288;-3.0231,-.9432,-.4128;-2.1153,-1.8487,.7979;-1.8911,1.0205,1.3022;.1692,2.4153,1.544;-.3683,2.4755,-.1261;2.0971,1.2427,1.0291;1.8685,1.8418,-.6035;.4913,-2.08,.3624;1.9855,-.0615,-2.238;1.8491,-1.739,-1.6122;3.1455,-.657,-1.0757;.5413,-.0042,2.4925;-.8395,-1.0897,2.2759; g16 Output=CL_P02_mono_IRCB.log nprocshared=16 mem=32GB # opt=(maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 1/8=5,9=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 IRC B 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 8 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.5143 1.5188 1.542 1.8004 1.0897 1.0945 1.0919 1.0914 1.0954 1.0884 1.5202 1.5414 1.0928 1.5585 1.0914 1.0923 1.4854 1.1005 1.0914 1.4035 1.475 1.5238 1.0877 1.0936 1.0891 1.0994 1.0923 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 1 1 1 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 8 4 8 8 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 7 10 22 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 109.7913 120.5693 123.0503 115.8477 102.8184 81.4857 115.0758 107.191 111.4223 107.0629 108.8278 106.8453 111.3523 107.1325 114.1482 107.3188 108.8934 107.702 110.5703 92.0759 114.6366 108.2422 112.0328 117.6383 109.4095 110.0187 111.0878 109.8485 109.4387 107.0053 112.0908 108.7557 112.7882 104.7006 111.663 106.3035 117.3631 120.5038 122.1251 91.9596 83.3273 112.6047 116.4135 117.6697 122.4681 111.4424 113.3171 107.2479 110.7022 105.6009 108.1143 91.2074 116.0544 113.6464 115.2043 111.4648 108.5363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 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 3 3 3 4 4 4 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 17 5 10 17 5 10 17 7 10 22 7 10 22 7 10 22 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 1 10 22 1 10 22 23 24 25 23 24 25 4 26 27 4 26 27 4 26 27 179.5302 60.5918 -55.9747 40.8793 -78.0591 165.3744 -59.4425 -178.3809 65.0526 55.2647 -61.7989 179.064 -163.9374 78.999 -40.1382 -77.2907 165.6456 46.5085 -37.5868 -147.9625 90.214 -173.8993 75.725 -46.0985 85.9203 -24.4554 -146.2789 29.6236 145.9918 -91.5449 153.8406 -89.7911 32.6721 -91.4483 24.92 147.3832 -53.1866 -173.9515 67.7474 46.2776 -74.4872 167.2116 177.6006 56.8358 -61.4654 28.9367 147.9116 -85.1919 -83.5296 35.4454 162.3418 148.267 -92.758 34.1384 15.6427 -99.6379 142.7018 136.511 21.2304 -96.4299 -106.2874 138.4319 20.7716 -36.0894 142.9051 81.636 -99.3695 -163.7507 15.2438 74.9393 -8.5826 -168.176 -104.0378 172.4403 12.847 -48.5315 -174.1835 66.5859 130.414 4.7621 -114.4686 -24.6417 -144.3423 91.4217 64.2313 -55.4693 -179.7053 -137.2389 103.0605 -21.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 235 A 235 A 399 235 586.9052469018 27 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00326 0.00567 0.00608 0.01535 0.01700 0.01784 0.02245 0.02782 0.02879 0.03200 0.03376 0.03684 0.04086 0.04986 0.05041 0.05128 0.05244 0.05276 0.05528 0.05888 0.05998 0.06022 0.06273 0.06573 0.06975 0.07353 0.07525 0.07847 0.07902 0.08369 0.08761 0.09553 0.11147 0.11784 0.12854 0.14636 0.15746 0.15998 0.16000 0.16000 0.16006 0.16015 0.16110 0.16173 0.16691 0.20161 0.24316 0.24496 0.25349 0.25638 0.27718 0.29244 0.30820 0.31520 0.33040 0.33642 0.33770 0.34207 0.34364 0.34450 0.34507 0.34551 0.34561 0.34636 0.34655 0.34685 0.34791 0.34907 0.35013 0.35066 0.35102 0.35380 0.37338 0.43081 -3.46354268e-08 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.86143 2.87013 2.91344 3.40629 2.05925 2.06953 2.06394 2.06278 2.07061 2.05733 2.87305 2.91263 2.06494 2.94502 2.06207 2.06382 2.80760 2.07969 2.06242 2.65199 2.78728 2.87990 2.05511 2.06736 2.05878 2.07709 2.06416 2.05546 1.91672 2.10136 2.15150 2.02351 1.79221 1.42185 2.00951 1.86838 1.94567 1.86768 1.89959 1.86583 1.94325 1.87007 1.99250 1.87269 1.90066 1.87971 1.92854 1.60810 2.00075 1.88924 1.95555 2.05316 1.90958 1.92004 1.93869 1.91738 1.91026 1.86752 1.95717 1.89843 1.96882 1.82661 1.94846 1.85501 2.04906 2.10221 2.13179 1.60250 1.45370 1.96666 2.03247 2.05415 2.13703 1.94463 1.97766 1.87256 1.93130 1.84304 1.88770 1.59275 2.02537 1.98335 2.01062 1.94501 1.89431 -3.12858 1.08098 -0.95380 0.73498 -1.33865 2.90976 -1.01597 -3.08959 1.15881 0.97335 -1.06937 3.13422 -2.85478 1.38569 -0.69391 -1.34368 2.89679 0.81719 -0.65843 -2.58513 1.57126 -3.03665 1.31983 -0.80695 1.50090 -0.42580 -2.55259 0.51192 2.54391 -1.60247 2.68121 -1.56999 0.56681 -1.59818 0.43381 2.57061 -0.92600 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1.45357 1.96663 2.03253 2.05423 2.13703 1.94457 1.97766 1.87264 1.93125 1.84302 1.88775 1.59287 2.02531 1.98334 2.01059 1.94503 1.89429 -3.12871 1.08084 -0.95390 0.73467 -1.33896 2.90949 -1.01623 -3.08986 1.15859 0.97289 -1.06980 3.13382 -2.85506 1.38544 -0.69413 -1.34414 2.89636 0.81679 -0.65837 -2.58513 1.57128 -3.03679 1.31963 -0.80715 1.50098 -0.42578 -2.55256 0.51185 2.54392 -1.60252 2.68110 -1.57001 0.56673 -1.59827 0.43380 2.57054 -0.92605 -3.03389 1.18484 0.81079 -1.29706 2.92168 3.10297 0.99512 -1.06933 0.50445 2.58133 -1.48748 -1.45752 0.61937 2.83374 2.58775 -1.61854 0.59583 0.26830 -1.74344 2.48621 2.37777 0.36602 -1.68751 -1.85974 2.41169 0.35816 -0.62674 2.49875 1.42824 -1.72946 -2.85554 0.26995 1.30635 -0.14918 -2.93677 -1.81885 3.00881 0.22122 -0.85434 -3.04575 1.15499 2.27037 0.07895 -2.00349 -0.42890 -2.51834 1.59697 1.11872 -0.97072 -3.13859 -2.39510 1.79865 -0.36923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000988 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.731800e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 8 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.5142 1.5188 1.5417 1.8025 1.0897 1.0951 1.0922 1.0916 1.0957 1.0887 1.5204 1.5413 1.0927 1.5584 1.0912 1.0921 1.4857 1.1005 1.0914 1.4034 1.475 1.524 1.0875 1.094 1.0895 1.0991 1.0923 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 1 1 1 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 8 4 8 8 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 7 10 22 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 109.8198 120.399 123.2721 115.9387 102.6858 81.4659 115.1367 107.0504 111.4785 107.0104 108.8386 106.9041 111.3399 107.1469 114.1619 107.2971 108.9 107.6993 110.4971 92.1373 114.6347 108.2456 112.0449 117.6372 109.4108 110.0104 111.0789 109.8579 109.4498 107.001 112.1378 108.772 112.8049 104.6571 111.6387 106.2842 117.4028 120.4479 122.1424 91.8167 83.2909 112.6814 116.4522 117.6943 122.4426 111.4191 113.3115 107.2895 110.6556 105.5981 108.1572 91.2579 116.0451 113.6375 115.2002 111.4407 108.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 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 3 3 3 4 4 4 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 17 5 10 17 5 10 17 7 10 22 7 10 22 7 10 22 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 1 10 22 1 10 22 23 24 25 23 24 25 4 26 27 4 26 27 4 26 -179.2545 61.9354 -54.6488 42.1113 -76.6988 166.717 -58.2106 -177.0207 66.3951 55.7691 -61.2702 179.5778 -163.5667 79.3939 -39.758 -76.9871 165.9736 46.8216 -37.7255 -148.1172 90.0268 -173.9874 75.621 -46.2351 85.9952 -24.3965 -146.2526 29.3311 145.7555 -91.8148 153.622 -89.9536 32.4761 -91.5689 24.8555 147.2852 -53.0562 -173.8282 67.8868 46.4504 -74.3216 167.3934 177.7843 57.0123 -61.2727 28.8981 147.8944 -85.2265 -83.5135 35.4828 162.3619 148.2639 -92.7398 34.1393 15.3787 -99.8855 142.4575 136.2434 20.9792 -96.6778 -106.5483 138.1875 20.5305 -35.9043 143.1638 81.8386 -99.0934 -163.6065 15.4616 74.845 -8.5644 -168.2596 -104.2062 172.3845 12.6893 -48.9136 -174.4794 66.2124 130.1093 4.5434 -114.7648 -24.5756 -144.2924 91.4955 64.1137 -55.6031 -179.8152 -137.2375 103.0457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0155,-.2798,-.285;-.9889,.2722,-1.6948;-2.0483,-1.3889,-.1863;-.9268,.6663,.9294;.0305,1.8124,.6449;1.4014,1.2379,.1764;1.3023,-.1899,-.2212;.4265,-1.0047,.513;2.0847,-.706,-1.3601;-.1799,-.3894,1.7682;-.2794,1.0825,-1.8602;-1.9864,.6709,-1.905;-.8019,-.5151,-2.4279;-1.867,-2.1681,-.9288;-3.0231,-.9432,-.4128;-2.1153,-1.8487,.7979;-1.8911,1.0205,1.3022;.1692,2.4153,1.544;-.3683,2.4755,-.1261;2.0971,1.2427,1.0291;1.8685,1.8418,-.6035;.4912,-2.08,.3624;1.9855,-.0615,-2.238;1.8491,-1.739,-1.6122;3.1455,-.657,-1.0758;.5413,-.0042,2.4925;-.8395,-1.0897,2.276; 0.000000 1.514282 0.000000 1.518811 2.481394 0.000000 1.541959 2.654377 2.593551 0.000000 2.517119 2.980881 3.906527 1.520206 0.000000 2.890943 3.185557 4.351171 2.512888 1.558496 0.000000 2.320383 2.763115 3.558910 2.650658 2.525179 1.485395 0.000000 1.800395 2.916880 2.600298 2.190208 2.847791 2.468365 1.403547 0.000000 3.308865 3.242849 4.350451 4.024230 3.818610 2.570273 1.475008 2.519400 0.000000 2.219427 3.617325 2.882761 1.541434 2.480748 2.771795 2.488928 1.523812 3.874986 0.000000 2.208853 1.089655 3.469740 2.893885 2.627643 2.645225 2.609047 3.238311 3.006270 3.916930 0.000000 2.114418 1.094525 2.683330 3.025946 3.445693 4.016324 3.793593 3.804705 4.331997 4.228466 1.756483 0.000000 2.166375 1.091924 2.709601 3.561316 3.943648 3.835384 3.066447 3.224515 3.083692 4.243874 1.774152 1.755836 0.000000 2.169131 2.704191 1.091430 3.517134 4.681967 4.848125 3.802393 2.948246 4.235504 3.644675 3.735508 3.004424 2.472639 0.000000 2.118251 2.694198 1.095434 2.964146 4.246939 4.967957 4.394666 3.572150 5.200301 3.625868 3.704928 2.430368 3.029469 1.761539 0.000000 2.200895 3.461337 1.088400 2.784795 4.246385 4.720280 3.933265 2.693414 4.858318 2.610913 4.362160 3.697361 3.729552 1.773456 1.763419 0.000000 2.230857 3.218095 2.836533 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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 C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.024765 -0.406316 -0.397078 -0.138743 -0.253938 -0.328659 0.199665 -0.200885 -0.450577 -0.232295 0.152358 0.194878 0.179743 0.179063 0.192825 0.170510 0.188664 0.189472 0.182412 0.223931 0.193337 0.198694 0.202248 0.192738 0.225387 0.178353 0.188977 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2915 -0.7519 -0.3854 1.5433 -44.3803 -50.1579 -53.3888 0.6756 0.5881 0.4672 4.9287 -0.8489 -4.0798 0.6756 0.5881 0.4672 -9.1781 -0.8270 1.2109 -5.5522 -7.1586 -1.5329 2.0577 -1.2378 -1.7659 -2.1522 -657.7848 -512.1758 -371.2018 10.8843 10.2502 0.8457 5.3446 -3.4452 -0.2131 -194.0758 -171.8931 -146.4625 0.5383 3.5488 1.2843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -390.9557482 4.217E-9 9.013E-6 3.2938492,-1.6725849,-1.6212643,1.0183077,-1.3741595,1.0071718 C01 [X(C10H17)] 0.5392099 -0.158089 -0.2300886 -0.000033394 0.000025662 -0.000013298 0.000015751 -0.000004521 0.000014771 0.000016868 -0.000000903 0.000006236 0.000000140 -0.000000815 0.000001069 -0.000008197 0.000005794 0.000002345 0.000012810 0.000003609 -0.000011068 -0.000009731 -0.000003952 -0.000005172 0.000028534 -0.000029226 -0.000004231 0.000011942 0.000008038 0.000020641 -0.000006386 0.000006975 0.000001562 0.000000436 0.000002808 0.000002412 -0.000011737 0.000005231 -0.000002396 -0.000002348 -0.000007040 -0.000004129 -0.000000809 0.000000336 -0.000002222 -0.000008292 0.000007512 0.000005377 -0.000003638 -0.000006926 0.000004590 0.000002121 -0.000003526 0.000001221 0.000001987 -0.000003051 -0.000004461 0.000001906 -0.000002179 0.000003093 -0.000001135 -0.000001136 0.000001686 -0.000002157 -0.000003360 -0.000001164 0.000002405 0.000003784 0.000003358 -0.000002913 0.000003643 -0.000009404 -0.000003266 -0.000007659 -0.000004523 -0.000002345 -0.000000884 -0.000005263 0.000001469 0.000000210 -0.000000443 -0.000000023 0.000001576 -0.000000585 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0147,-.2796,-.2855;-.9906,.2777,-1.6931;-2.0448,-1.3917,-.1895;-.9276,.6655,.9295;.0295,1.8119,.6445;1.3995,1.2379,.1729;1.3019,-.1915,-.2206;.4276,-1.0058,.5155;2.0865,-.709,-1.3573;-.1808,-.3892,1.7694;-.2688,1.0764,-1.8625;-1.9834,.6961,-1.8899;-.8255,-.5094,-2.4321;-1.8568,-2.1721,-.9292;-3.0199,-.9497,-.4227;-2.1159,-1.8494,.7958;-1.8922,1.0194,1.3014;.1697,2.4137,1.5439;-.3708,2.4758,-.1247;2.0983,1.2456,1.023;1.8635,1.8401,-.6102;.4928,-2.0812,.3669;1.9818,-.0699,-2.239;1.8562,-1.7449,-1.6041;3.1473,-.6519,-1.0751;.5395,-.003,2.4941;-.8404,-1.0894,2.2769; Gaussian 16 GINC-EXP-5-22 CLIN7 IRC B ES64L-G16RevC.01 75 C1[X(C10H17)] RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(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 0 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0147,-.2796,-.2855;-.9906,.2777,-1.6931;-2.0448,-1.3917,-.1895;-.9276,.6655,.9295;.0295,1.8119,.6445;1.3995,1.2379,.1729;1.3019,-.1915,-.2206;.4276,-1.0058,.5155;2.0865,-.709,-1.3573;-.1808,-.3892,1.7694;-.2688,1.0764,-1.8624;-1.9834,.6961,-1.8899;-.8255,-.5094,-2.4321;-1.8568,-2.1721,-.9292;-3.0199,-.9497,-.4227;-2.1159,-1.8494,.7958;-1.8922,1.0194,1.3014;.1697,2.4137,1.5439;-.3708,2.4758,-.1247;2.0983,1.2456,1.023;1.8635,1.8401,-.6102;.4928,-2.0812,.3669;1.9818,-.0699,-2.239;1.8562,-1.7449,-1.6041;3.1473,-.6519,-1.0751;.5395,-.003,2.4941;-.8404,-1.0894,2.2769; IRC B Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 8 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.5142 1.5188 1.5417 1.8025 1.0897 1.0951 1.0922 1.0916 1.0957 1.0887 1.5204 1.5413 1.0927 1.5584 1.0912 1.0921 1.4857 1.1005 1.0914 1.4034 1.475 1.524 1.0875 1.094 1.0895 1.0991 1.0923 1.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 1 1 1 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 8 4 8 8 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 7 10 22 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 109.8198 120.399 123.2721 115.9387 102.6858 81.4659 115.1367 107.0504 111.4785 107.0104 108.8386 106.9041 111.3399 107.1469 114.1619 107.2971 108.9 107.6993 110.4971 92.1373 114.6347 108.2456 112.0449 117.6372 109.4108 110.0104 111.0789 109.8579 109.4498 107.001 112.1378 108.772 112.8049 104.6571 111.6387 106.2842 117.4028 120.4479 122.1424 91.8167 83.2909 112.6814 116.4522 117.6943 122.4426 111.4191 113.3115 107.2895 110.6556 105.5981 108.1572 91.2579 116.0451 113.6375 115.2002 111.4407 108.5359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 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 3 3 3 4 4 4 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 17 5 10 17 5 10 17 7 10 22 7 10 22 7 10 22 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 1 10 22 1 10 22 23 24 25 23 24 25 4 26 27 4 26 27 4 26 27 -179.2545 61.9354 -54.6488 42.1113 -76.6988 166.717 -58.2106 -177.0207 66.3951 55.7691 -61.2702 179.5778 -163.5667 79.3939 -39.758 -76.9871 165.9736 46.8216 -37.7255 -148.1172 90.0268 -173.9874 75.621 -46.2351 85.9952 -24.3965 -146.2526 29.3311 145.7555 -91.8148 153.622 -89.9536 32.4761 -91.5689 24.8555 147.2852 -53.0562 -173.8282 67.8868 46.4504 -74.3216 167.3934 177.7843 57.0123 -61.2727 28.8981 147.8944 -85.2265 -83.5135 35.4828 162.3619 148.2639 -92.7398 34.1393 15.3787 -99.8855 142.4575 136.2434 20.9792 -96.6778 -106.5483 138.1875 20.5305 -35.9043 143.1638 81.8386 -99.0934 -163.6065 15.4616 74.845 -8.5644 -168.2596 -104.2062 172.3845 12.6893 -48.9136 -174.4794 66.2124 130.1093 4.5434 -114.7648 -24.5756 -144.2924 91.4955 64.1137 -55.6031 -179.8152 -137.2375 103.0457 -21.1663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00215 0.00275 0.00339 0.00675 0.01223 0.01307 0.01591 0.02149 0.02443 0.02712 0.02830 0.03121 0.03598 0.03938 0.04023 0.04212 0.04284 0.04375 0.04579 0.04617 0.04850 0.04875 0.04972 0.05427 0.05532 0.05984 0.06088 0.06674 0.06971 0.07211 0.08067 0.08566 0.09467 0.10607 0.10970 0.12182 0.12333 0.12595 0.12933 0.14100 0.14362 0.14665 0.15047 0.15150 0.16230 0.18728 0.19731 0.21071 0.22445 0.24240 0.25996 0.26768 0.29004 0.30210 0.32167 0.33242 0.33449 0.34202 0.34283 0.34507 0.34705 0.34784 0.34847 0.35003 0.35054 0.35182 0.35259 0.35279 0.35728 0.35830 0.35847 0.36094 0.36216 0.43459 Angle between quadratic step and forces= 67.72 degrees. 1 2 0.00030629 0.00000011 0.00000010 0.00000001 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.86143 2.87013 2.91344 3.40629 2.05925 2.06953 2.06394 2.06278 2.07061 2.05733 2.87305 2.91263 2.06494 2.94502 2.06207 2.06382 2.80760 2.07969 2.06242 2.65199 2.78728 2.87990 2.05511 2.06736 2.05878 2.07709 2.06416 2.05546 1.91672 2.10136 2.15150 2.02351 1.79221 1.42185 2.00951 1.86838 1.94567 1.86768 1.89959 1.86583 1.94325 1.87007 1.99250 1.87269 1.90066 1.87971 1.92854 1.60810 2.00075 1.88924 1.95555 2.05316 1.90958 1.92004 1.93869 1.91738 1.91026 1.86752 1.95717 1.89843 1.96882 1.82661 1.94846 1.85501 2.04906 2.10221 2.13179 1.60250 1.45370 1.96666 2.03247 2.05415 2.13703 1.94463 1.97766 1.87256 1.93130 1.84304 1.88770 1.59275 2.02537 1.98335 2.01062 1.94501 1.89431 -3.12858 1.08098 -0.95380 0.73498 -1.33865 2.90976 -1.01597 -3.08959 1.15881 0.97335 -1.06937 3.13422 -2.85478 1.38569 -0.69391 -1.34368 2.89679 0.81719 -0.65843 -2.58513 1.57126 -3.03665 1.31983 -0.80695 1.50090 -0.42580 -2.55259 0.51192 2.54391 -1.60247 2.68121 -1.56999 0.56681 -1.59818 0.43381 2.57061 -0.92600 -3.03387 1.18485 0.81071 -1.29716 2.92157 3.10292 0.99505 -1.06941 0.50437 2.58124 -1.48748 -1.45759 0.61929 2.83375 2.58769 -1.61861 0.59584 0.26841 -1.74333 2.48635 2.37790 0.36616 -1.68735 -1.85962 2.41183 0.35832 -0.62665 2.49868 1.42835 -1.72951 -2.85547 0.26986 1.30629 -0.14948 -2.93668 -1.81874 3.00868 0.22147 -0.85370 -3.04524 1.15562 2.27083 0.07930 -2.00302 -0.42892 -2.51838 1.59690 1.11900 -0.97046 -3.13837 -2.39525 1.79849 -0.36942 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 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-0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00011 0.00002 0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00012 0.00007 -0.00008 0.00005 -0.00013 -0.00014 -0.00003 -0.00001 0.00000 -0.00001 0.00006 -0.00003 0.00001 -0.00011 0.00012 0.00001 0.00002 -0.00007 0.00001 0.00014 -0.00009 0.00003 0.00001 -0.00008 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00007 -0.00011 0.00005 -0.00016 -0.00022 0.00001 0.00004 0.00010 -0.00000 -0.00006 0.00001 0.00011 -0.00009 -0.00002 0.00005 0.00017 -0.00005 -0.00004 -0.00006 0.00000 -0.00001 -0.00000 0.00002 0.00007 -0.00033 -0.00030 -0.00026 -0.00014 -0.00012 -0.00007 -0.00098 -0.00093 -0.00085 -0.00066 -0.00061 -0.00053 -0.00086 -0.00082 -0.00074 0.00023 0.00014 0.00018 -0.00014 -0.00023 -0.00019 0.00007 -0.00002 0.00002 -0.00006 0.00000 -0.00009 -0.00008 -0.00002 -0.00011 -0.00004 0.00002 -0.00007 -0.00007 -0.00006 -0.00003 0.00010 0.00012 0.00014 0.00003 0.00005 0.00007 0.00017 0.00018 0.00009 0.00010 0.00011 0.00002 0.00012 0.00013 0.00004 -0.00022 -0.00026 -0.00027 -0.00025 -0.00029 -0.00029 -0.00024 -0.00028 -0.00029 0.00004 0.00021 0.00007 0.00023 0.00006 0.00023 -0.00008 0.00025 -0.00014 -0.00024 0.00009 -0.00030 -0.00070 -0.00054 -0.00068 -0.00053 -0.00037 -0.00051 -0.00001 -0.00003 0.00003 -0.00030 -0.00033 -0.00027 0.00013 0.00010 0.00016 -0.00010 -0.00007 -0.00008 0.00097 -0.00000 0.00005 0.00002 -0.00000 0.00005 0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00011 0.00002 0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00012 0.00007 -0.00008 0.00005 -0.00013 -0.00014 -0.00003 -0.00001 0.00000 -0.00001 0.00006 -0.00003 0.00001 -0.00011 0.00012 0.00001 0.00002 -0.00007 0.00001 0.00014 -0.00009 0.00003 0.00001 -0.00008 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00007 -0.00011 0.00005 -0.00016 -0.00022 0.00001 0.00004 0.00010 -0.00000 -0.00006 0.00001 0.00011 -0.00009 -0.00002 0.00005 0.00017 -0.00005 -0.00004 -0.00006 0.00000 -0.00001 -0.00000 0.00002 0.00007 -0.00033 -0.00030 -0.00026 -0.00014 -0.00012 -0.00007 -0.00098 -0.00093 -0.00085 -0.00066 -0.00061 -0.00053 -0.00086 -0.00082 -0.00074 0.00023 0.00014 0.00018 -0.00014 -0.00023 -0.00019 0.00007 -0.00002 0.00002 -0.00006 0.00000 -0.00009 -0.00008 -0.00002 -0.00011 -0.00004 0.00002 -0.00007 -0.00007 -0.00006 -0.00003 0.00010 0.00012 0.00014 0.00003 0.00005 0.00007 0.00017 0.00018 0.00009 0.00010 0.00011 0.00002 0.00012 0.00013 0.00004 -0.00022 -0.00026 -0.00027 -0.00025 -0.00029 -0.00029 -0.00024 -0.00028 -0.00029 0.00004 0.00021 0.00007 0.00023 0.00006 0.00023 -0.00008 0.00025 -0.00014 -0.00024 0.00009 -0.00030 -0.00070 -0.00054 -0.00068 -0.00053 -0.00037 -0.00051 -0.00001 -0.00003 0.00003 -0.00030 -0.00033 -0.00027 0.00013 0.00010 0.00016 2.86133 2.87005 2.91337 3.40725 2.05924 2.06958 2.06396 2.06278 2.07066 2.05735 2.87304 2.91259 2.06494 2.94503 2.06205 2.06381 2.80766 2.07968 2.06241 2.65188 2.78730 2.87991 2.05509 2.06740 2.05881 2.07706 2.06416 2.05546 1.91684 2.10143 2.15142 2.02356 1.79207 1.42171 2.00949 1.86837 1.94567 1.86768 1.89966 1.86580 1.94326 1.86996 1.99262 1.87270 1.90068 1.87964 1.92855 1.60824 2.00066 1.88927 1.95556 2.05308 1.90957 1.92002 1.93870 1.91739 1.91029 1.86751 1.95722 1.89842 1.96881 1.82663 1.94841 1.85502 2.04913 2.10210 2.13183 1.60235 1.45348 1.96667 2.03251 2.05425 2.13703 1.94457 1.97767 1.87267 1.93122 1.84302 1.88775 1.59293 2.02532 1.98331 2.01056 1.94501 1.89430 -3.12859 1.08100 -0.95374 0.73465 -1.33895 2.90950 -1.01611 -3.08971 1.15874 0.97238 -1.07030 3.13337 -2.85543 1.38507 -0.69444 -1.34454 2.89597 0.81646 -0.65820 -2.58499 1.57145 -3.03679 1.31960 -0.80715 1.50097 -0.42582 -2.55257 0.51186 2.54391 -1.60256 2.68113 -1.57000 0.56671 -1.59822 0.43383 2.57054 -0.92607 -3.03393 1.18481 0.81082 -1.29704 2.92170 3.10296 0.99510 -1.06934 0.50453 2.58143 -1.48740 -1.45749 0.61940 2.83377 2.58781 -1.61848 0.59588 0.26819 -1.74359 2.48609 2.37765 0.36587 -1.68764 -1.85986 2.41154 0.35804 -0.62660 2.49888 1.42842 -1.72928 -2.85541 0.27008 1.30621 -0.14923 -2.93682 -1.81898 3.00876 0.22117 -0.85440 -3.04578 1.15494 2.27031 0.07893 -2.00354 -0.42893 -2.51841 1.59692 1.11870 -0.97078 -3.13863 -2.39512 1.79859 -0.36926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001457 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.066317e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 8 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.5142 1.5188 1.5417 1.8025 1.0897 1.0951 1.0922 1.0916 1.0957 1.0887 1.5204 1.5413 1.0927 1.5584 1.0912 1.0921 1.4857 1.1005 1.0914 1.4034 1.475 1.524 1.0875 1.094 1.0895 1.0991 1.0923 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 1 1 1 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 8 4 8 8 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 7 10 22 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 109.8198 120.399 123.2721 115.9387 102.6858 81.4659 115.1367 107.0504 111.4785 107.0104 108.8386 106.9041 111.3399 107.1469 114.1619 107.2971 108.9 107.6993 110.4971 92.1373 114.6347 108.2456 112.0449 117.6372 109.4108 110.0104 111.0789 109.8579 109.4498 107.001 112.1378 108.772 112.8049 104.6571 111.6387 106.2842 117.4028 120.4479 122.1424 91.8167 83.2909 112.6814 116.4522 117.6943 122.4426 111.4191 113.3115 107.2895 110.6556 105.5981 108.1572 91.2579 116.0451 113.6375 115.2002 111.4407 108.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 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 3 3 3 4 4 4 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 17 5 10 17 5 10 17 7 10 22 7 10 22 7 10 22 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 1 10 22 1 10 22 23 24 25 23 24 25 4 26 27 4 26 27 4 26 -179.2545 61.9354 -54.6488 42.1113 -76.6988 166.717 -58.2106 -177.0207 66.3951 55.7691 -61.2702 179.5778 -163.5667 79.3939 -39.758 -76.9871 165.9736 46.8216 -37.7255 -148.1172 90.0268 -173.9874 75.621 -46.2351 85.9952 -24.3965 -146.2526 29.3311 145.7555 -91.8148 153.622 -89.9536 32.4761 -91.5689 24.8555 147.2852 -53.0562 -173.8282 67.8868 46.4504 -74.3216 167.3934 177.7843 57.0123 -61.2727 28.8981 147.8944 -85.2265 -83.5135 35.4828 162.3619 148.2639 -92.7398 34.1393 15.3787 -99.8855 142.4575 136.2434 20.9792 -96.6778 -106.5483 138.1875 20.5305 -35.9043 143.1638 81.8386 -99.0934 -163.6065 15.4616 74.845 -8.5644 -168.2596 -104.2062 172.3845 12.6893 -48.9136 -174.4794 66.2124 130.1093 4.5434 -114.7648 -24.5756 -144.2924 91.4955 64.1137 -55.6031 -179.8152 -137.2375 103.0457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 235 A 235 A 235 399 235 38 38 586.8734602594 27 27 27 1.00e+00 60 F 0.000000 1.514205 0.000000 1.518805 2.481760 0.000000 1.541728 2.651855 2.594641 0.000000 2.515936 2.976397 3.906558 1.520353 0.000000 2.888110 3.180592 4.348371 2.512980 1.558438 0.000000 2.319257 2.764822 3.555527 2.651005 2.526092 1.485720 0.000000 1.802530 2.921765 2.599673 2.191173 2.848657 2.469016 1.403371 0.000000 3.309235 3.248864 4.347098 4.025352 3.820176 2.569801 1.474966 2.519420 0.000000 2.220307 3.617936 2.883843 1.541297 2.480808 2.773638 2.489446 1.523979 3.875408 0.000000 2.209543 1.089706 3.470449 2.897841 2.629608 2.636615 2.602005 3.236520 2.998412 3.917346 0.000000 2.112965 1.095148 2.693328 3.010734 3.423463 3.999015 3.790472 3.807249 4.338438 4.221086 1.756431 0.000000 2.167205 1.092189 2.700841 3.562438 3.947784 3.845656 3.085086 3.241135 3.110435 4.252352 1.774529 1.757218 0.000000 2.169083 2.708447 1.091576 3.517121 4.680520 4.842078 3.795089 2.943763 4.227748 3.642814 3.734351 3.027474 2.467234 0.000000 2.118644 2.690515 1.095721 2.969073 4.250287 4.967017 4.392521 3.573312 5.196835 3.630464 3.707644 2.436389 3.007865 1.761643 0.000000 2.201283 3.462005 1.088694 2.784723 4.246271 4.719821 3.932325 2.694333 4.857613 2.612442 4.363229 3.702679 3.725592 1.773887 1.763858 0.000000 2.230563 3.214036 2.838856 1.092719 2.180046 3.486581 3.739668 3.178125 5.087848 2.265422 3.556456 3.208925 4.173001 3.893865 2.849870 2.921546 0.000000 3.464595 4.048094 4.731712 2.153504 1.091199 2.185125 3.344033 3.580128 4.673637 2.833674 3.685653 4.401927 5.034227 5.590381 5.035263 4.894611 2.500835 0.000000 2.834284 2.770514 4.214737 2.167618 1.092128 2.180585 3.149901 3.628950 4.207262 3.439774 2.233511 2.980573 3.800293 4.945587 4.340673 4.753964 2.543565 1.755094 0.000000 3.705300 4.225558 5.058659 3.082366 2.178009 1.100522 2.060575 2.849164 3.080048 2.902319 3.735994 5.044495 4.854499 5.579835 5.753745 5.233521 4.006554 2.314150 2.987818 0.000000 3.589238 3.429190 5.088743 3.397041 2.222235 1.091384 2.143440 3.380531 2.665695 3.848443 2.588056 4.212424 4.008704 5.480863 5.627227 5.605708 4.293307 2.799662 2.373123 1.753809 0.000000 2.437952 3.465313 2.687747 3.142963 3.930383 3.446108 2.137933 1.087520 2.719479 2.298566 3.939537 4.351729 3.470256 2.684883 3.773918 2.653837 4.021792 4.657642 4.664093 3.751745 4.267267 0.000000 3.583258 3.042063 4.707558 4.363995 3.958174 2.804691 2.133285 3.298296 1.094001 4.565681 2.553646 4.053569 2.848070 4.568412 5.393573 5.400720 5.359917 4.874664 4.060236 3.519176 2.512941 3.612909 0.000000 3.482546 3.493327 4.164550 4.469716 4.587360 3.501844 2.152733 2.660767 1.089461 4.167386 3.541488 4.558795 3.066553 3.797993 5.079820 4.641967 5.489395 5.481616 4.996261 3.987881 3.720198 2.420051 1.795725 0.000000 4.252566 4.285797 5.318716 4.728418 4.329836 2.860625 2.085016 3.170462 1.099146 4.385816 3.908503 5.366972 4.200549 5.231964 6.208743 5.712707 5.816933 5.012263 4.802326 3.017065 2.841477 3.341930 1.746888 1.772393 0.000000 3.196558 4.466852 3.975971 2.246591 2.640990 2.768983 2.826033 2.221082 4.210131 1.092307 4.560453 5.106169 5.136838 4.708102 4.698235 3.653025 2.894952 2.622924 3.719035 2.480486 3.845278 2.974269 4.948419 4.643606 4.467727 0.000000 2.692928 4.201543 2.761331 2.214283 3.440833 3.854893 3.410792 2.171972 4.681793 1.087702 4.706559 4.675140 4.744652 3.533321 3.472425 2.097200 2.550482 3.718768 4.324290 3.957321 4.922203 2.531650 5.421981 4.771110 5.227698 1.769639 0.000000 C10H17(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9857,-.3458,.2674;.5752,-1.1158,1.5048;2.2766,-.9189,-.2912;.8559,1.1899,.2254;-.4069,1.6373,.944;-1.6326,.8692,.364;-1.2243,-.3147,-.4354;-.0523,-.2051,-1.1995;-2.0225,-1.5544,-.3964;.5721,1.1822,-1.2895;-.3518,-.7829,1.9709;1.3716,-.9828,2.2447;.504,-2.187,1.304;2.1819,-1.9873,-.4939;3.0438,-.8008,.4822;2.6335,-.4196,-1.1904;1.7392,1.7314,.5728;-.5485,2.7117,.8162;-.3352,1.4501,2.0176;-2.1535,1.5225,-.3522;-2.3665,.6055,1.1275;.1485,-.9839,-1.9316;-2.2436,-1.855,.632;-1.5687,-2.377,-.9481;-2.9961,-1.3306,-.8547;-.0916,1.968,-1.6572;1.4712,1.1746,-1.9017; 1.7400293 1.3950837 1.1933705 1 -390.955748191 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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=401492855. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.91D-15 1.19D-09 XBig12= 1.09D+02 7.22D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 1.19D+01 4.49D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 5.50D-02 4.61D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.14D-04 1.46D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 1.33D-07 3.70D-05. 46 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 1.14D-10 8.96D-07. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 1.05D-13 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 454 with 84 vectors. Isotropic polarizability for W= 0.000000 99.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1595.500S 2025-12-11T18:29:23.000 -10.50156 -10.47731 -10.44787 -10.42603 -10.41840 -10.41743 -10.41068 -10.40813 -10.39810 -10.39490 -1.10026 -1.00178 -0.95865 -0.94155 -0.88338 -0.87041 -0.82137 -0.79238 -0.73714 -0.69290 -0.67046 -0.66675 -0.63272 -0.62163 -0.61589 -0.59262 -0.58779 -0.58231 -0.57588 -0.55443 -0.54969 -0.54752 -0.53427 -0.53012 -0.50435 -0.48615 -0.48224 -0.46197 -0.24139 -0.09948 -0.07077 -0.04708 -0.03073 -0.01746 -0.01088 -0.00393 0.00642 0.01292 0.01724 0.02070 0.02213 0.04186 0.04881 0.05172 0.05759 0.07207 0.07353 0.07900 0.08756 0.09719 0.10654 0.11421 0.12988 0.13491 0.17187 0.20641 0.23053 0.31238 0.33918 0.34251 0.36415 0.37147 0.38202 0.39488 0.42360 0.43435 0.46075 0.48041 0.48995 0.49539 0.52888 0.53655 0.54773 0.55949 0.57563 0.58745 0.59690 0.61618 0.62643 0.65930 0.66855 0.67210 0.68352 0.69680 0.71095 0.71907 0.72205 0.72902 0.74413 0.74891 0.75806 0.77072 0.77215 0.77303 0.78496 0.78838 0.80404 0.81889 0.82673 0.83136 0.86006 0.88780 0.89637 0.98599 0.99619 1.02760 1.09793 1.13956 1.15313 1.18140 1.21786 1.28674 1.31094 1.35594 1.37210 1.39571 1.44195 1.45675 1.48142 1.51283 1.54198 1.56255 1.58215 1.60894 1.61203 1.63676 1.64525 1.67094 1.68255 1.72106 1.72832 1.74934 1.76026 1.80272 1.81600 1.83093 1.84632 1.86255 1.87094 1.87754 1.89272 1.90880 1.91469 1.93283 1.94083 1.94637 1.96200 1.98913 1.99617 2.00978 2.01725 2.03046 2.06150 2.06337 2.08328 2.09981 2.13214 2.15414 2.17667 2.19329 2.20603 2.23550 2.24809 2.26896 2.27415 2.28545 2.30340 2.32567 2.33753 2.36428 2.38375 2.39896 2.41704 2.44031 2.46432 2.47288 2.51538 2.52390 2.54901 2.56747 2.57383 2.59655 2.60651 2.63025 2.65062 2.65448 2.66306 2.69989 2.71927 2.72824 2.74384 2.76521 2.78758 2.80869 2.84597 2.86474 2.90041 2.94598 3.04972 3.08049 3.11263 3.11967 3.18736 3.20890 3.24555 3.26931 3.28168 3.30399 3.30627 3.32415 3.32983 3.35390 3.37510 3.39612 3.42800 4.13754 4.23647 4.31188 4.37203 4.41338 4.49252 4.54744 4.58129 4.63862 4.80364 1-A. 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.024766 -0.406316 -0.397078 -0.138743 -0.253938 -0.328659 0.199665 -0.200885 -0.450577 -0.232294 0.152358 0.194878 0.179743 0.179063 0.192825 0.170510 0.188664 0.189472 0.182411 0.223931 0.193337 0.198694 0.202248 0.192738 0.225387 0.178353 0.188977 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C -0.024766 0.120662 0.145320 0.049921 0.117946 0.088609 0.199665 -0.002190 0.169795 0.135036 1.00000 114.904 0.712 95.937 0.847 0.093 89.042 171.167 1.257 132.761 4.659 0.250 133.041 -11.0695 -7.4173 -1.2690 0.0004 0.0004 0.0006 113.2654 140.6213 159.9502 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 113.2646 140.6203 159.9466 199.5188 229.5985 263.1550 311.2852 337.5178 365.3477 378.2650 404.9523 414.9811 455.4680 501.8986 531.1070 582.6419 690.9283 779.2210 815.1014 865.9481 890.9426 926.4374 948.5245 951.5920 969.5879 992.3929 996.1041 1006.8473 1029.6442 1048.7593 1077.7749 1085.3537 1128.6828 1133.4879 1168.5479 1200.3183 1230.2235 1239.3221 1258.9203 1277.2562 1307.6240 1326.6390 1345.2431 1361.8973 1385.5769 1416.8914 1421.2648 1434.3597 1459.3094 1466.5083 1478.9833 1485.7167 1489.1446 1511.2757 1512.4381 1521.1818 1533.7153 1576.8320 3045.7912 3055.5702 3075.5168 3081.4351 3115.2412 3123.1047 3128.2450 3136.4526 3152.7797 3154.9464 3160.2889 3170.1288 3188.8836 3196.7863 3197.8634 3200.7365 3207.3511 2.7423 1.1661 1.9784 1.5911 1.2576 1.4499 1.7495 3.0362 2.3746 3.0538 2.4237 2.1564 2.4921 2.4254 2.7834 3.6332 3.4497 1.7220 2.0321 2.4713 1.5651 2.2388 1.5293 1.8584 1.5829 1.4126 1.6251 1.5058 1.4061 1.9519 1.8091 1.7982 1.1801 1.8257 1.2289 1.4974 1.9895 1.6419 1.9924 1.6193 1.3837 1.7610 1.6587 1.6903 1.2459 1.2818 1.7833 1.2220 1.0976 1.1619 1.0800 1.0960 1.0887 1.0792 1.0838 1.1130 1.0800 3.1825 1.0670 1.0468 1.0414 1.0403 1.0631 1.0663 1.0902 1.0877 1.0942 1.0981 1.0967 1.1057 1.1029 1.1010 1.1044 1.0959 1.1002 0.0207 0.0136 0.0298 0.0373 0.0391 0.0592 0.0999 0.2038 0.1867 0.2574 0.2342 0.2188 0.3046 0.3600 0.4626 0.7267 0.9703 0.6160 0.7955 1.0918 0.7320 1.1321 0.8107 0.9915 0.8768 0.8197 0.9501 0.8994 0.8783 1.2649 1.2381 1.2480 0.8858 1.3821 0.9887 1.2711 1.7740 1.4858 1.8604 1.5564 1.3940 1.8261 1.7685 1.8472 1.4093 1.5162 2.1224 1.4813 1.3772 1.4723 1.3919 1.4254 1.4224 1.4522 1.4606 1.5174 1.4968 4.6621 5.8318 5.7585 5.8037 5.8202 6.0785 6.1277 6.2855 6.3044 6.4081 6.4396 6.4532 6.5467 6.6076 6.6295 6.6544 6.6149 6.6682 15.2362 2.0261 0.5732 1.4900 1.7779 0.7849 3.2980 72.4571 0.2912 6.4131 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