Gaussian 16 GINC-IRENE3819 ZOUBRITL MeQHBiPr-H- rough ES64L-G16RevC.01 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 160.92739999999998 -1 1 AuxInfo=1/0/N:14,15,23,24,8,1,13,22,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,11.2,12.2/rA:32nC3HC3NN2N2B4CHHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s14;s14;s14;s15;s15;s15;s7;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;/rC:2.9795,1.8463,.8602;3.5716,2.5962,1.3593;3.0531,.4649,.8449;1.9284,2.1881,.0795;1.3532,1.0919,-.4194;2.0162,.0646,.0321;4.0614,-.5583,1.6175;1.4193,3.5014,-.2394;2.1784,4.0921,-.7568;.5568,3.3719,-.8916;1.1107,4.0234,.6688;3.6909,-1.7003,1.3185;3.8229,-.446,3.2794;2.3127,-.3427,3.5595;4.2994,-1.7147,4.0079;1.765,-1.1371,3.0402;2.1006,-.4287,4.6374;1.8999,.6105,3.2142;4.0637,-1.6655,5.0838;3.8024,-2.6001,3.5976;5.3764,-1.8716,3.9188;5.6122,-.3925,.9917;5.5736,-.8514,-.4765;6.1703,1.0424,.989;5.2761,-1.9025,-.5484;4.8497,-.269,-1.0567;6.5592,-.743,-.9584;6.22,1.4717,1.9939;7.1896,1.0668,.5711;5.5562,1.7063,.373;4.2923,.3941,3.7473;6.3288,-1.0091,1.4929; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBiPr-H-.log nprocshared=64 mem=60GB chk=MeQHBiPr-H-_rough.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=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=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=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=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBiPr-H- rough 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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 2 3 4 6 7 5 8 6 12 13 22 9 10 11 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 1.0779 1.3835 1.3532 1.377 1.6311 1.3347 1.4442 1.3033 1.2373 1.6828 1.6804 1.0922 1.0891 1.0921 1.5395 1.5387 1.07 1.0957 1.1019 1.0946 1.1026 1.0951 1.092 1.5387 1.5396 1.07 1.0948 1.0953 1.1024 1.0939 1.1019 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 7 7 7 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 4 6 7 7 5 8 8 6 5 12 13 22 13 22 22 9 10 11 10 11 11 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 132.1132 121.1985 106.6856 104.8764 130.8445 124.2474 110.0568 129.1157 120.8272 107.3764 111.0044 106.2273 109.7691 109.4037 104.9397 106.1086 119.4737 110.575 107.6516 110.5244 109.3381 109.3864 109.3319 108.8581 111.6304 114.9675 105.8432 107.3442 107.7296 110.8199 111.1912 111.7772 108.1088 107.0606 107.6958 111.0357 110.4106 112.6613 107.7402 107.2687 107.5132 107.6231 115.2859 112.755 106.5791 106.9726 107.1596 110.8429 111.3087 111.4251 107.2254 107.9758 107.8852 112.3709 110.8928 111.2868 107.3184 107.7302 106.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 22 22 22 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 31 31 31 7 7 7 14 14 14 31 31 31 7 7 7 24 24 24 32 32 32 7 7 7 23 23 23 32 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 7 6 7 5 8 5 8 5 5 12 13 22 12 13 22 6 6 9 10 11 9 10 11 3 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 179.5497 1.5786 0.1641 -177.807 -179.6716 0.5273 -0.2044 179.9945 -0.0718 178.0714 177.463 64.5135 -68.402 -0.1646 -113.1141 113.9704 0.1607 179.9809 61.0423 -179.5758 -60.2305 -118.7401 0.6418 119.9871 -0.0516 41.0366 157.5104 -79.3965 -72.7442 43.7297 166.8228 168.5276 -74.9985 48.0945 -64.9275 53.8348 177.3377 49.2841 168.0464 -68.4507 167.4125 -73.8252 49.6777 50.6784 170.9487 -68.6568 -69.4433 50.827 171.2215 175.7058 -64.0239 56.3706 -175.3521 -55.9174 64.3016 -57.0595 62.3752 -177.4057 57.5269 176.9615 -62.8194 -61.2252 58.0249 178.5008 174.568 -66.1819 54.294 60.1925 179.4425 -60.0815 59.5282 179.6389 -61.3884 178.8688 -61.0206 57.9522 -66.8827 53.228 172.2007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00230 0.00267 0.00334 0.00421 0.00683 0.00751 0.01259 0.01428 0.01528 0.02271 0.03394 0.03585 0.04129 0.04369 0.04456 0.04725 0.04842 0.04967 0.05037 0.05151 0.05194 0.05236 0.05328 0.05402 0.05508 0.05575 0.05677 0.05717 0.06189 0.07489 0.07852 0.12959 0.13985 0.14670 0.15795 0.15914 0.15937 0.15972 0.15995 0.16004 0.16005 0.16029 0.16056 0.16111 0.16140 0.16327 0.16386 0.16604 0.16669 0.16880 0.17578 0.17838 0.18977 0.20537 0.21490 0.22265 0.22990 0.23897 0.24588 0.24782 0.28256 0.28821 0.29357 0.29806 0.32231 0.33371 0.33413 0.33441 0.33457 0.33741 0.34095 0.34218 0.34339 0.34395 0.34432 0.34580 0.34600 0.34612 0.34683 0.34924 0.36215 0.36617 0.37384 0.39152 0.45402 0.46532 0.52902 0.56499 0.63428 -6.48746277e-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 R29 R30 R31 R32 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 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 2.04082 2.61492 2.56212 2.60870 3.07358 2.53437 2.72585 2.46679 2.34440 3.12794 3.13646 2.06688 2.05986 2.06688 2.89762 2.89590 2.09130 2.07497 2.08270 2.07063 2.08211 2.07612 2.07132 2.89456 2.89766 2.08499 2.07106 2.07413 2.08253 2.07327 2.08158 2.07679 2.29800 2.12536 1.85979 1.83522 2.25141 2.19553 1.92198 2.25614 2.10505 1.87219 1.93559 1.89245 1.91814 1.91469 1.89284 1.87683 1.96696 1.93333 1.87780 1.93347 1.90812 1.90323 1.90754 1.95488 1.95926 1.91112 1.90446 1.86462 1.86496 1.92255 1.97224 1.94255 1.87253 1.86663 1.88288 1.97113 1.91990 1.95058 1.87389 1.87541 1.86833 1.95092 1.98688 1.87274 1.91627 1.86336 1.86700 1.92879 1.93407 1.97319 1.85601 1.89071 1.87637 1.94590 1.96993 1.93062 1.87489 1.86888 1.86882 3.13254 -0.05600 -0.00087 3.09378 -3.13445 0.00145 -0.00005 3.13585 0.00155 -3.09507 2.75467 0.68842 -1.48350 -0.44279 -2.50905 1.60223 0.00101 -3.13546 1.06095 -3.13754 -1.05347 -2.08685 -0.00215 2.08192 -0.00160 1.06814 -3.06537 -0.99704 -0.99787 1.15180 -3.06305 -3.07370 -0.92402 1.14431 -0.99669 1.18701 -3.03396 1.05809 -3.04139 -0.97918 -3.13997 -0.95627 1.10594 1.07821 -3.11093 -0.98915 -1.10209 0.99195 3.11373 -3.11238 -1.01834 1.10344 -3.08465 -0.99147 1.08137 -0.90690 1.18628 -3.02406 1.10317 -3.08683 -1.01399 -0.92843 1.12443 -3.05094 3.13245 -1.09788 1.00994 1.11451 -3.11582 -1.00800 1.05514 -3.11585 -1.02243 -3.02599 -0.91380 1.17962 -1.01036 1.10183 -3.08793 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00012 0.00015 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00003 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00004 -0.00001 -0.00004 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00000 -0.00002 0.00013 -0.00011 0.00001 0.00008 -0.00009 -0.00002 0.00004 -0.00013 0.00013 0.00001 -0.00004 0.00024 -0.00020 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00005 0.00003 -0.00005 0.00004 -0.00006 -0.00001 0.00007 0.00002 -0.00006 0.00003 -0.00003 -0.00002 -0.00004 0.00015 -0.00002 -0.00001 -0.00002 -0.00006 0.00027 -0.00004 -0.00001 -0.00013 -0.00012 0.00002 0.00008 0.00004 -0.00007 0.00004 -0.00005 -0.00004 0.00003 -0.00002 -0.00004 0.00004 -0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00007 -0.00001 0.00029 0.00004 0.00033 0.00007 0.00007 0.00004 0.00009 0.00025 0.00003 0.00008 0.00024 0.00000 -0.00026 0.00040 0.00037 0.00038 0.00072 0.00069 0.00070 -0.00004 -0.00033 -0.00022 -0.00025 -0.00022 -0.00011 -0.00014 -0.00037 -0.00026 -0.00029 -0.00012 -0.00010 -0.00011 -0.00014 -0.00012 -0.00013 -0.00015 -0.00013 -0.00014 -0.00038 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0.00004 -0.00000 0.00001 0.00003 -0.00008 0.00002 0.00007 -0.00002 -0.00000 0.00001 0.00005 0.00001 0.00016 0.00013 -0.00010 -0.00002 -0.00020 -0.00012 -0.00007 -0.00004 -0.00026 -0.00027 -0.00035 -0.00030 -0.00031 -0.00039 0.00016 0.00009 0.00010 0.00012 0.00011 0.00019 0.00020 0.00019 -0.00005 0.00012 0.00016 0.00009 0.00008 0.00012 0.00005 0.00021 0.00025 0.00018 0.00007 0.00011 0.00002 0.00007 0.00011 0.00003 0.00000 0.00004 -0.00004 0.00024 0.00017 0.00023 0.00028 0.00022 0.00027 0.00028 0.00022 0.00028 0.00026 0.00031 0.00027 0.00018 0.00024 0.00019 0.00025 0.00030 0.00026 -0.00028 -0.00033 -0.00027 -0.00021 -0.00026 -0.00019 -0.00031 -0.00036 -0.00030 0.00017 0.00010 0.00018 0.00006 -0.00001 0.00007 0.00025 0.00018 0.00026 0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00003 -0.00005 0.00002 -0.00009 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 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0.00068 0.00080 0.00077 0.00069 0.00080 0.00077 -0.00052 -0.00046 -0.00045 -0.00050 -0.00043 -0.00043 -0.00050 -0.00043 -0.00043 -0.00028 -0.00028 -0.00024 -0.00017 -0.00017 -0.00013 -0.00017 -0.00017 -0.00013 2.04083 2.61492 2.56213 2.60870 3.07353 2.53438 2.72585 2.46676 2.34435 3.12797 3.13636 2.06689 2.05986 2.06688 2.89762 2.89592 2.09129 2.07497 2.08271 2.07064 2.08211 2.07613 2.07133 2.89456 2.89764 2.08499 2.07106 2.07412 2.08254 2.07328 2.08157 2.07680 2.29802 2.12535 1.85978 1.83525 2.25150 2.19542 1.92197 2.25621 2.10500 1.87222 1.93556 1.89235 1.91827 1.91474 1.89278 1.87695 1.96681 1.93336 1.87777 1.93346 1.90811 1.90323 1.90755 1.95483 1.95923 1.91114 1.90461 1.86459 1.86488 1.92260 1.97224 1.94253 1.87253 1.86659 1.88289 1.97111 1.92001 1.95053 1.87393 1.87538 1.86827 1.95105 1.98677 1.87271 1.91629 1.86335 1.86700 1.92880 1.93411 1.97316 1.85605 1.89067 1.87637 1.94586 1.96993 1.93065 1.87492 1.86885 1.86884 3.13258 -0.05600 -0.00077 3.09384 -3.13456 0.00172 -0.00021 3.13606 0.00155 -3.09504 2.75445 0.68824 -1.48360 -0.44306 -2.50927 1.60208 0.00117 -3.13564 1.06145 -3.13705 -1.05298 -2.08594 -0.00126 2.08281 -0.00169 1.06793 -3.06544 -0.99720 -0.99801 1.15181 -3.06314 -3.07386 -0.92404 1.14420 -0.99674 1.18702 -3.03405 1.05803 -3.04140 -0.97929 -3.14011 -0.95636 1.10576 1.07807 -3.11103 -0.98926 -1.10228 0.99180 3.11357 -3.11255 -1.01847 1.10330 -3.08401 -0.99071 1.08210 -0.90622 1.18708 -3.02330 1.10386 -3.08603 -1.01322 -0.92895 1.12397 -3.05139 3.13196 -1.09830 1.00952 1.11401 -3.11625 -1.00843 1.05487 -3.11613 -1.02267 -3.02616 -0.91398 1.17949 -1.01053 1.10166 -3.08806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001627 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.200843e-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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 2 3 4 6 7 5 8 6 12 13 22 9 10 11 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 1.08 1.3838 1.3558 1.3805 1.6265 1.3411 1.4425 1.3054 1.2406 1.6552 1.6597 1.0937 1.09 1.0937 1.5334 1.5324 1.1067 1.098 1.1021 1.0957 1.1018 1.0986 1.0961 1.5317 1.5334 1.1033 1.096 1.0976 1.102 1.0971 1.1015 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 7 7 7 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 4 6 7 7 5 8 8 6 5 12 13 22 13 22 22 9 10 11 10 11 11 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 131.6659 121.7742 106.5583 105.1504 128.9964 125.7948 110.1215 129.2674 120.6103 107.2686 110.9011 108.4292 109.9012 109.7036 108.4515 107.5344 112.6987 110.7718 107.59 110.7795 109.3271 109.0468 109.2938 112.0065 112.2571 109.4992 109.1175 106.8348 106.8542 110.154 113.001 111.2998 107.288 106.9499 107.8813 112.9376 110.0023 111.7601 107.366 107.4529 107.0473 111.7797 113.8398 107.3001 109.794 106.7626 106.9713 110.5117 110.8139 113.0553 106.3418 108.3296 107.5083 111.4919 112.8688 110.6164 107.4234 107.0789 107.0754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 22 22 22 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 31 31 31 7 7 7 14 14 14 31 31 31 7 7 7 24 24 24 32 32 32 7 7 7 23 23 23 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 7 6 7 5 8 5 8 5 5 12 13 22 12 13 22 6 6 9 10 11 9 10 11 3 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 179.4812 -3.2084 -0.0497 177.2608 -179.5908 0.0832 -0.003 179.671 0.0887 -177.3343 157.8309 39.4434 -84.9981 -25.3702 -143.7577 91.8008 0.0581 -179.6487 60.788 -179.7676 -60.3591 -119.5677 -0.1233 119.2852 -0.0914 61.1999 -175.6328 -57.1263 -57.1738 65.9935 -175.5 -176.1098 -52.9425 65.564 -57.106 68.0108 -173.8332 60.6242 -174.259 -56.1031 -179.9069 -54.7901 63.3659 61.7771 -178.243 -56.6741 -63.1452 56.8347 178.4036 -178.3264 -58.3466 63.2224 -176.7377 -56.8069 61.9581 -51.9618 67.969 -173.266 63.2069 -176.8623 -58.0973 -53.1951 64.4248 -174.806 179.4763 -62.9037 57.8655 63.8568 -178.5233 -57.7541 60.4552 -178.5252 -58.5809 -173.3767 -52.3571 67.5872 -57.8894 63.1302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 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 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 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. 32 1 No pseudopotential on this center. 32 32 32 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 0 160.92739999999998 AuxInfo=1/0/N:14,15,23,24,8,1,13,22,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,11.2,12.2/rA:32nC3HC3NN2N2B4CHHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s14;s14;s14;s15;s15;s15;s7;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;/rC:2.9795,1.8463,.8602;3.5716,2.5962,1.3593;3.0531,.4649,.8449;1.9284,2.1881,.0795;1.3532,1.0919,-.4194;2.0162,.0646,.032;4.0614,-.5583,1.6175;1.4193,3.5014,-.2394;2.1784,4.0921,-.7568;.5568,3.3719,-.8916;1.1107,4.0234,.6689;3.6909,-1.7003,1.3185;3.8229,-.446,3.2794;2.3126,-.3427,3.5595;4.2994,-1.7147,4.0079;1.765,-1.1371,3.0402;2.1006,-.4287,4.6374;1.8999,.6105,3.2142;4.0637,-1.6655,5.0838;3.8023,-2.6001,3.5976;5.3764,-1.8716,3.9188;5.6122,-.3925,.9917;5.5736,-.8514,-.4765;6.1703,1.0424,.989;5.2761,-1.9025,-.5484;4.8497,-.269,-1.0567;6.5592,-.743,-.9584;6.22,1.4717,1.9939;7.1896,1.0668,.5711;5.5562,1.7063,.373;4.2923,.3941,3.7473;6.3288,-1.0091,1.4929; 0.000000 1.077920 0.000000 1.383481 2.253005 0.000000 1.353225 2.122339 2.195520 0.000000 2.202609 3.216788 2.209350 1.334700 0.000000 2.188199 3.254157 1.376966 2.125818 1.303325 0.000000 2.743415 3.202804 1.631131 3.802393 3.769170 2.661689 0.000000 2.526410 2.829690 3.614624 1.444176 2.417148 3.498784 5.187520 0.000000 2.880966 2.942106 4.060452 2.094527 3.129862 4.107202 5.550617 1.092153 0.000000 3.356444 3.841437 4.206837 2.055619 2.460797 3.731062 5.833043 1.089074 1.779501 0.000000 2.875535 2.927330 4.057909 2.093838 3.136339 4.110592 5.531614 1.092065 1.782472 1.779362 0.000000 3.646222 4.298423 2.306368 4.445423 4.035093 2.752245 1.237262 5.886060 6.336169 6.358833 6.311929 0.000000 3.437792 3.606269 2.710909 4.557090 4.705937 3.751040 1.682763 5.808712 6.291996 6.529971 5.843455 2.331525 0.000000 3.538707 3.881106 2.927309 4.320058 4.337082 3.563232 2.622266 5.477830 6.189933 6.057455 5.372392 2.960543 1.539458 0.000000 4.932650 5.111701 4.038360 6.023803 6.013177 4.917969 2.666095 7.317282 7.805122 7.992835 7.364967 2.757369 1.538670 2.455766 0.000000 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8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99617 0.67813 0.64042 0.76189 0.66835 0.42830 0.34267 0.22438 0.23885 0.00821 0.00837 0.01525 0.00871 0.00879 0.52790 0.33613 0.00361 0.00356 0.00556 1.99684 0.68774 0.61318 0.74899 0.64282 0.55740 0.28966 0.14246 0.16341 0.01178 0.00910 0.00906 0.01059 0.00735 1.99699 0.78011 0.87643 0.79974 0.84009 0.72704 0.48616 0.30614 0.37940 0.01534 0.00785 0.01525 0.01231 0.01194 1.99729 0.83651 0.79847 0.68898 0.83489 0.81397 0.47608 0.17570 0.44366 0.01028 0.00852 0.02247 0.01163 0.01671 1.99758 0.81854 0.70370 0.86865 0.78217 0.88403 0.40280 0.45198 0.40510 0.01093 0.00657 0.01229 0.01154 0.01266 1.99685 0.50256 0.51938 0.52287 0.52193 0.20457 0.13164 0.13088 0.10240 0.01259 0.00976 0.00852 0.00994 0.01107 1.99619 0.65965 0.72640 0.63788 0.74411 0.55137 0.32634 0.18926 0.35015 0.00737 0.00838 0.00600 0.00848 0.01374 0.52916 0.31578 0.00480 0.00361 0.00244 0.52480 0.30594 0.00382 0.00151 0.00567 0.52915 0.31592 0.00377 0.00201 0.00507 0.51120 0.77225 0.00121 0.00334 0.00094 1.99712 0.64551 0.64081 0.65716 0.75227 0.58940 0.20293 0.24987 0.38080 0.00582 0.00802 0.00527 0.00971 0.00654 1.99651 0.65262 0.70517 0.69583 0.68558 0.58463 0.31845 0.35335 0.31166 0.01042 0.00611 0.00266 0.00589 0.00831 1.99650 0.65221 0.70289 0.69687 0.68704 0.58728 0.33015 0.34186 0.30912 0.01313 0.00302 0.00274 0.01131 0.00325 0.52626 0.37471 0.00259 0.00610 0.00250 0.53027 0.40699 0.00219 0.00252 0.00639 0.52664 0.37528 0.00374 0.00399 0.00374 0.52998 0.40404 0.00234 0.00235 0.00645 0.52602 0.37477 0.00253 0.00610 0.00256 0.52768 0.37492 0.00624 0.00244 0.00276 1.99709 0.64543 0.74380 0.64926 0.65871 0.58925 0.37852 0.21998 0.22941 0.00937 0.00533 0.00690 0.00407 0.00973 1.99649 0.65240 0.68744 0.69919 0.70188 0.58604 0.31193 0.35792 0.31264 0.00651 0.00841 0.00717 0.00594 0.00535 1.99653 0.65181 0.68848 0.70413 0.69410 0.58742 0.32264 0.33104 0.33751 0.00912 0.00367 0.00486 0.00901 0.00667 0.52694 0.36818 0.00351 0.00539 0.00232 0.52531 0.37292 0.00362 0.00462 0.00316 0.53060 0.40860 0.00606 0.00237 0.00269 0.52747 0.37884 0.00238 0.00233 0.00668 0.52949 0.40149 0.00594 0.00224 0.00297 0.52528 0.38414 0.00367 0.00474 0.00300 0.53358 0.43239 0.00275 0.00599 0.00337 0.53349 0.41864 0.00398 0.00468 0.00348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H C N N N B C H H H H C C C H H H H H H C C C H H H H H H H H -0.028491 0.123232 0.109626 -0.254782 -0.135149 -0.368541 0.315072 -0.225320 0.144217 0.158268 0.144081 -0.288942 -0.151215 -0.337183 -0.337366 0.087840 0.051629 0.086613 0.054841 0.088025 0.085968 -0.146854 -0.339291 -0.346987 0.093654 0.090363 0.049683 0.082309 0.057877 0.079171 0.021913 0.035740 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.267712 -0.261269 -0.252592 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-0.000037263 -0.000013343 -0.000022444 -0.000039903 -0.000010786 -0.000036227 -0.000031771 -0.000011032 -0.000019814 -0.000035599 0.000005299 0.000004267 0.000022622 0.000005497 0.000013841 0.000010030 -0.000004477 0.000017134 -0.000007782 0.000006993 0.000020109 0.000014671 -0.000000738 0.000011103 0.000013090 -0.000002559 0.000020290 0.000004044 -0.000002632 0.000003378 -0.000004246 -0.000002898 0.000036516 0.000014310 0.000013699 0.000021373 0.000021535 0.000001353 0.000030556 0.000016313 0.000003356 -0.000007131 0.000005613 -0.000002129 -0.000000871 0.000016505 -0.000007616 0.000013071 0.000002961 0.000018912 -0.000023115 0.000019779 0.000012444 -0.000019590 0.000007476 0.000012264 -0.000009418 0.000017724 -0.000007510 0.000016032 0.000004333 0.000000221 0.000008243 0.000004541 -0.000001321 0.000006823 -0.000005380 -0.000003135 0.000013106 0.000003011 0.000006190 0.000010685 0.000023347 160.92739999999998 AuxInfo=1/0/N:14,15,23,24,8,1,13,22,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,11.2,12.2/rA:32nC3HC3NN2N2B4CHHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s14;s14;s14;s15;s15;s15;s7;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;/rC:2.7639,1.7887,.949;3.1401,2.4294,1.7328;2.9333,.4372,.705;1.9605,2.2614,-.0355;1.6261,1.2696,-.8741;2.2013,.1823,-.4373;3.8417,-.6429,1.5135;1.4685,3.6005,-.2484;2.297,4.2994,-.3948;.8473,3.5848,-1.1439;.8674,3.9329,.6027;3.3951,-1.7781,1.2877;3.744,-.3555,3.1407;2.3095,-.4954,3.6637;4.6649,-1.2759,3.9489;1.9481,-1.5204,3.5075;2.2204,-.2772,4.7404;1.6237,.1703,3.1277;4.5667,-1.1335,5.0371;4.4291,-2.327,3.7331;5.7194,-1.1237,3.6913;5.4013,-.5974,.9476;5.4671,-.8636,-.5594;6.1428,.7034,1.2779;4.9481,-1.7964,-.8077;4.9573,-.0684,-1.1185;6.4987,-.9286,-.9416;6.2142,.8614,2.3613;7.1669,.7271,.873;5.6104,1.5692,.8599;4.0625,.683,3.3521;5.953,-1.4165,1.4397; Gaussian 16 GINC-IRENE3819 ZOUBRITL MeQHBiPr-H- rough ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:14,15,23,24,8,1,13,22,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,11.2,12.2/rA:32nC3HC3NN2N2B4CHHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s14;s14;s14;s15;s15;s15;s7;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;/rC:2.7639,1.7887,.949;3.1401,2.4294,1.7328;2.9333,.4372,.705;1.9605,2.2614,-.0355;1.6261,1.2696,-.8741;2.2013,.1823,-.4373;3.8417,-.6429,1.5135;1.4685,3.6005,-.2484;2.297,4.2994,-.3948;.8473,3.5848,-1.1439;.8674,3.9329,.6027;3.3951,-1.7781,1.2877;3.744,-.3555,3.1407;2.3095,-.4954,3.6637;4.6649,-1.2759,3.9489;1.9481,-1.5204,3.5075;2.2204,-.2772,4.7404;1.6237,.1703,3.1277;4.5667,-1.1335,5.0371;4.4291,-2.327,3.7331;5.7194,-1.1237,3.6913;5.4013,-.5974,.9476;5.4671,-.8636,-.5594;6.1428,.7034,1.2779;4.9481,-1.7964,-.8077;4.9573,-.0684,-1.1185;6.4987,-.9286,-.9416;6.2142,.8614,2.3613;7.1669,.7271,.873;5.6104,1.5692,.8599;4.0625,.683,3.3521;5.953,-1.4165,1.4397; MeQHBiPr-H- rough 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 R29 R30 R31 R32 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 2 3 4 6 7 5 8 6 12 13 22 9 10 11 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 1.08 1.3838 1.3558 1.3805 1.6265 1.3411 1.4425 1.3054 1.2406 1.6552 1.6597 1.0937 1.09 1.0937 1.5334 1.5324 1.1067 1.098 1.1021 1.0957 1.1018 1.0986 1.0961 1.5317 1.5334 1.1033 1.096 1.0976 1.102 1.0971 1.1015 1.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 7 7 7 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 4 6 7 7 5 8 8 6 5 12 13 22 13 22 22 9 10 11 10 11 11 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 131.6659 121.7742 106.5583 105.1504 128.9964 125.7948 110.1215 129.2674 120.6103 107.2686 110.9011 108.4292 109.9012 109.7036 108.4515 107.5344 112.6987 110.7718 107.59 110.7795 109.3271 109.0468 109.2938 112.0065 112.2571 109.4992 109.1175 106.8348 106.8542 110.154 113.001 111.2998 107.288 106.9499 107.8813 112.9376 110.0023 111.7601 107.366 107.4529 107.0473 111.7797 113.8398 107.3001 109.794 106.7626 106.9713 110.5117 110.8139 113.0553 106.3418 108.3296 107.5083 111.4919 112.8688 110.6164 107.4234 107.0789 107.0754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 22 22 22 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 31 31 31 7 7 7 14 14 14 31 31 31 7 7 7 24 24 24 32 32 32 7 7 7 23 23 23 32 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 7 6 7 5 8 5 8 5 5 12 13 22 12 13 22 6 6 9 10 11 9 10 11 3 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 179.4812 -3.2084 -0.0497 177.2608 -179.5908 0.0832 -0.003 179.671 0.0887 -177.3343 157.8309 39.4434 -84.9981 -25.3702 -143.7577 91.8008 0.0581 -179.6487 60.788 -179.7676 -60.3591 -119.5677 -0.1233 119.2852 -0.0914 61.1999 -175.6328 -57.1263 -57.1738 65.9935 -175.5 -176.1098 -52.9425 65.564 -57.106 68.0108 -173.8332 60.6242 -174.259 -56.1031 -179.9069 -54.7901 63.3659 61.7771 -178.243 -56.6741 -63.1452 56.8347 178.4036 -178.3264 -58.3466 63.2224 -176.7377 -56.8069 61.9581 -51.9618 67.969 -173.266 63.2069 -176.8623 -58.0973 -53.1951 64.4248 -174.806 179.4763 -62.9037 57.8655 63.8568 -178.5233 -57.7541 60.4552 -178.5252 -58.5809 -173.3767 -52.3571 67.5872 -57.8894 63.1302 -176.9255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00086 0.00256 0.00267 0.00301 0.00354 0.00516 0.00691 0.00779 0.01170 0.01236 0.01680 0.03166 0.03346 0.03568 0.03759 0.03997 0.04239 0.04370 0.04494 0.04632 0.04675 0.04712 0.04735 0.04742 0.04833 0.04908 0.04968 0.05173 0.05412 0.06171 0.06198 0.06526 0.10087 0.10546 0.11818 0.11923 0.11946 0.12334 0.12742 0.12910 0.13230 0.13353 0.13815 0.13974 0.14484 0.14537 0.14820 0.15109 0.15682 0.16484 0.16873 0.17379 0.17888 0.18044 0.18092 0.19319 0.20005 0.21117 0.22541 0.24451 0.25715 0.28189 0.28483 0.29032 0.29764 0.30095 0.31419 0.32033 0.32316 0.32473 0.32582 0.32678 0.33332 0.33486 0.33743 0.33933 0.34046 0.34176 0.34208 0.34452 0.34661 0.34810 0.34893 0.35933 0.37844 0.39466 0.40927 0.45446 0.55511 0.56681 Angle between quadratic step and forces= 77.31 degrees. 1 2 3 0.00099698 0.00000164 0.00000000 0.00000158 0.00000002 0.00000002 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 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 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 2.04082 2.61492 2.56212 2.60870 3.07358 2.53437 2.72585 2.46679 2.34440 3.12794 3.13646 2.06688 2.05986 2.06688 2.89762 2.89590 2.09130 2.07497 2.08270 2.07063 2.08211 2.07612 2.07132 2.89456 2.89766 2.08499 2.07106 2.07413 2.08253 2.07327 2.08158 2.07679 2.29800 2.12536 1.85979 1.83522 2.25141 2.19553 1.92198 2.25614 2.10505 1.87219 1.93559 1.89245 1.91814 1.91469 1.89284 1.87683 1.96696 1.93333 1.87780 1.93347 1.90812 1.90323 1.90754 1.95488 1.95926 1.91112 1.90446 1.86462 1.86496 1.92255 1.97224 1.94255 1.87253 1.86663 1.88288 1.97113 1.91990 1.95058 1.87389 1.87541 1.86833 1.95092 1.98688 1.87274 1.91627 1.86336 1.86700 1.92879 1.93407 1.97319 1.85601 1.89071 1.87637 1.94590 1.96993 1.93062 1.87489 1.86888 1.86882 3.13254 -0.05600 -0.00087 3.09378 -3.13445 0.00145 -0.00005 3.13585 0.00155 -3.09507 2.75467 0.68842 -1.48350 -0.44279 -2.50905 1.60223 0.00101 -3.13546 1.06095 -3.13754 -1.05347 -2.08685 -0.00215 2.08192 -0.00160 1.06814 -3.06537 -0.99704 -0.99787 1.15180 -3.06305 -3.07370 -0.92402 1.14431 -0.99669 1.18701 -3.03396 1.05809 -3.04139 -0.97918 -3.13997 -0.95627 1.10594 1.07821 -3.11093 -0.98915 -1.10209 0.99195 3.11373 -3.11238 -1.01834 1.10344 -3.08465 -0.99147 1.08137 -0.90690 1.18628 -3.02406 1.10317 -3.08683 -1.01399 -0.92843 1.12443 -3.05094 3.13245 -1.09788 1.00994 1.11451 -3.11582 -1.00800 1.05514 -3.11585 -1.02243 -3.02599 -0.91380 1.17962 -1.01036 1.10183 -3.08793 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 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2.527837 3.060686 3.411623 0.000000 1.0477874 0.5327061 0.4352784 1 -543.418451359 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=1564882854. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.15D-14 1.01D-09 XBig12= 5.97D+01 2.45D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.15D-14 1.01D-09 XBig12= 7.53D+00 6.03D-01. 96 vectors produced by pass 2 Test12= 1.15D-14 1.01D-09 XBig12= 1.12D-01 4.64D-02. 96 vectors produced by pass 3 Test12= 1.15D-14 1.01D-09 XBig12= 1.36D-03 4.74D-03. 96 vectors produced by pass 4 Test12= 1.15D-14 1.01D-09 XBig12= 9.70D-06 2.98D-04. 96 vectors produced by pass 5 Test12= 1.15D-14 1.01D-09 XBig12= 4.71D-08 2.17D-05. 68 vectors produced by pass 6 Test12= 1.15D-14 1.01D-09 XBig12= 2.26D-10 1.36D-06. 11 vectors produced by pass 7 Test12= 1.15D-14 1.01D-09 XBig12= 9.12D-13 7.41D-08. 3 vectors produced by pass 8 Test12= 1.15D-14 1.01D-09 XBig12= 4.04D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 658 with 99 vectors. Isotropic polarizability for W= 0.000000 146.77 Bohr**3. 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0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ 1.99617 0.67813 0.64042 0.76189 0.66835 0.42830 0.34267 0.22438 0.23885 0.00821 0.00837 0.01525 0.00871 0.00879 0.52790 0.33613 0.00361 0.00356 0.00556 1.99684 0.68774 0.61318 0.74899 0.64282 0.55740 0.28966 0.14246 0.16341 0.01178 0.00910 0.00906 0.01059 0.00735 1.99699 0.78011 0.87643 0.79974 0.84009 0.72704 0.48616 0.30614 0.37940 0.01534 0.00785 0.01525 0.01231 0.01194 1.99729 0.83651 0.79847 0.68898 0.83489 0.81397 0.47608 0.17570 0.44366 0.01028 0.00852 0.02247 0.01163 0.01671 1.99758 0.81854 0.70370 0.86865 0.78217 0.88403 0.40280 0.45198 0.40510 0.01093 0.00657 0.01229 0.01154 0.01266 1.99685 0.50256 0.51938 0.52287 0.52193 0.20457 0.13164 0.13088 0.10240 0.01259 0.00976 0.00852 0.00994 0.01107 1.99619 0.65965 0.72640 0.63788 0.74411 0.55137 0.32634 0.18926 0.35015 0.00737 0.00838 0.00600 0.00848 0.01374 0.52916 0.31578 0.00480 0.00361 0.00244 0.52480 0.30594 0.00382 0.00151 0.00567 0.52915 0.31592 0.00377 0.00201 0.00507 0.51120 0.77225 0.00121 0.00334 0.00094 1.99712 0.64551 0.64081 0.65716 0.75227 0.58940 0.20293 0.24987 0.38080 0.00582 0.00802 0.00527 0.00971 0.00654 1.99651 0.65262 0.70517 0.69583 0.68558 0.58463 0.31845 0.35335 0.31166 0.01042 0.00611 0.00266 0.00589 0.00831 1.99650 0.65221 0.70289 0.69687 0.68704 0.58728 0.33015 0.34186 0.30912 0.01313 0.00302 0.00274 0.01131 0.00325 0.52626 0.37471 0.00259 0.00610 0.00250 0.53027 0.40699 0.00219 0.00252 0.00639 0.52664 0.37528 0.00374 0.00399 0.00374 0.52998 0.40404 0.00234 0.00235 0.00645 0.52602 0.37477 0.00253 0.00610 0.00256 0.52768 0.37492 0.00624 0.00244 0.00276 1.99709 0.64543 0.74380 0.64926 0.65871 0.58925 0.37852 0.21998 0.22941 0.00937 0.00533 0.00690 0.00407 0.00973 1.99649 0.65240 0.68744 0.69919 0.70188 0.58604 0.31193 0.35792 0.31264 0.00651 0.00841 0.00717 0.00594 0.00535 1.99653 0.65181 0.68848 0.70413 0.69410 0.58742 0.32264 0.33104 0.33751 0.00912 0.00367 0.00486 0.00901 0.00667 0.52694 0.36818 0.00351 0.00539 0.00232 0.52531 0.37292 0.00362 0.00462 0.00316 0.53060 0.40860 0.00606 0.00237 0.00269 0.52747 0.37884 0.00238 0.00233 0.00668 0.52949 0.40149 0.00594 0.00224 0.00297 0.52528 0.38414 0.00367 0.00474 0.00300 0.53358 0.43239 0.00275 0.00599 0.00337 0.53349 0.41864 0.00398 0.00468 0.00348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H C N N N B C H H H H C C C H H H H H H C C C H H H H H H H H -0.028491 0.123232 0.109626 -0.254782 -0.135150 -0.368540 0.315072 -0.225320 0.144217 0.158268 0.144081 -0.288942 -0.151214 -0.337183 -0.337366 0.087840 0.051629 0.086613 0.054841 0.088025 0.085968 -0.146854 -0.339291 -0.346987 0.093654 0.090363 0.049683 0.082309 0.057877 0.079171 0.021913 0.035740 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 13 14 15 22 23 24 C C N N N B C C C C C C C 0.094741 0.109626 -0.254782 -0.135150 -0.368540 0.026130 0.221246 -0.129301 -0.111101 -0.108532 -0.111114 -0.105591 -0.127631 -1.00000 140.036 -15.734 153.229 10.263 -7.087 147.040 131.750 -6.663 155.087 13.752 3.419 141.314 -33.4038 -0.0003 0.0007 0.0009 21.2615 24.3432 63.2629 72.0677 82.5988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.9547 69.7184 80.9411 108.0878 115.2160 129.4957 159.9958 193.2679 224.4435 254.6632 262.1196 276.8755 284.5092 304.6442 316.6509 327.2467 374.0415 406.5236 418.3401 458.0154 486.2490 653.8623 684.1617 740.7038 757.0731 792.1361 803.7224 832.5403 921.0771 933.9052 940.2705 942.9202 984.7145 986.6153 1008.5687 1026.6356 1034.7756 1061.3370 1078.3986 1099.1986 1114.5448 1141.6975 1158.7588 1159.4920 1175.5198 1197.3729 1205.9325 1278.0649 1284.2439 1300.5617 1318.0393 1355.9374 1374.7471 1376.4735 1406.7156 1414.2865 1421.8571 1428.6317 1456.0488 1481.2718 1499.7428 1500.3955 1503.9604 1505.4291 1514.0292 1516.2565 1516.9950 1524.2631 1529.2840 1533.2514 1569.7788 2368.7595 2951.7236 2989.0788 2994.9283 3000.0432 3002.5510 3007.9087 3066.7110 3068.2587 3069.3432 3076.3924 3086.5526 3104.0337 3114.2520 3119.3090 3124.3678 3142.0041 3192.1919 3295.0769 2.7891 3.5223 4.1900 1.4398 1.7602 2.5532 3.2319 3.1097 1.4060 1.2609 1.2172 1.2814 1.5471 1.7910 2.5967 4.2150 2.8533 2.2357 2.3951 2.5520 2.9754 3.9692 4.5880 4.4121 2.5098 2.6619 1.7349 2.4114 2.1012 1.1887 1.4359 1.4815 1.3461 1.4082 1.2736 2.0990 2.7067 2.0319 2.6968 1.9191 1.5156 1.9992 1.3154 1.8792 1.9687 1.8789 1.8717 2.5015 2.7487 1.9582 3.7000 1.2925 1.4171 3.5639 1.2823 1.2866 1.2343 1.2306 1.3037 3.2651 1.0461 1.0419 1.0420 1.0512 1.0511 1.0481 1.0459 1.0469 1.0476 1.2400 5.4691 1.0776 1.0798 1.0747 1.0475 1.0456 1.0458 1.0524 1.0957 1.0358 1.0916 1.0888 1.0873 1.0990 1.0972 1.0985 1.0984 1.1059 1.1021 1.0978 0.0053 0.0101 0.0162 0.0099 0.0138 0.0252 0.0487 0.0684 0.0417 0.0482 0.0493 0.0579 0.0738 0.0979 0.1534 0.2659 0.2352 0.2177 0.2470 0.3154 0.4145 0.9998 1.2653 1.4262 0.8475 0.9841 0.6603 0.9848 1.0503 0.6108 0.7480 0.7761 0.7690 0.8076 0.7633 1.3035 1.7076 1.3485 1.8478 1.3662 1.1092 1.5354 1.0406 1.4885 1.6028 1.5871 1.6037 2.4074 2.6710 1.9515 3.7872 1.4001 1.5780 3.9785 1.4950 1.5163 1.4702 1.4799 1.6285 4.2210 1.3863 1.3819 1.3886 1.4036 1.4195 1.4198 1.4181 1.4331 1.4435 1.7176 7.9404 3.5624 5.5432 5.6574 5.5359 5.5444 5.5550 5.6102 6.0715 5.7452 6.0589 6.0714 6.1028 6.2388 6.2697 6.2977 6.3175 6.4326 6.6167 7.0228 3.3290 6.4082 0.8758 0.8063 2.1787 0.4869 1.4924 0.8638 0.1752 1.1539 0.3043 0.9325 1.2344 0.1296 0.4946 0.2799 1.0941 1.1179 4.4483 1.3101 4.7831 2.3109 0.0420 1.4960 5.3373 8.9489 26.5669 2.2265 2.2379 1.1976 5.2019 5.7297 1.4238 0.0785 52.7875 34.4604 5.3329 54.5315 31.3170 7.6833 49.2227 6.8146 0.1273 13.9627 48.2941 1.3380 2.2032 12.0423 22.6824 26.2759 26.2171 3.7293 8.2610 14.0826 1.5279 5.6278 0.9829 1.2201 7.6146 19.7741 1.4192 8.6443 0.2668 3.2383 1.1499 2.9084 2.5073 0.4210 3.4951 18.5017 8.6422 354.0976 93.3296 124.3071 88.0336 49.7376 212.7825 142.0418 37.1249 97.5305 66.6419 97.3851 71.6581 79.0451 69.8016 60.3782 55.9559 27.5760 5.9605 2.4122 -0.06 -0.01 0.02 -0.13 -0.02 0.06 0.02 0.01 -0.02 -0.05 -0.02 0.01 0.04 -0.01 -0.04 0.08 0.01 -0.06 0.01 0.01 -0.01 -0.15 -0.05 0.05 -0.20 0.02 0.10 -0.13 -0.06 0.04 -0.19 -0.13 0.05 -0.02 0.02 0.00 0.06 0.02 -0.01 0.05 0.26 0.02 -0.08 -0.14 -0.03 -0.14 0.32 0.02 0.12 0.25 0.03 0.14 0.38 0.06 -0.04 -0.13 -0.03 -0.24 -0.10 -0.04 -0.06 -0.29 -0.04 0.02 -0.03 -0.01 0.02 0.03 -0.02 0.05 -0.07 0.05 -0.02 0.06 -0.06 0.07 0.08 0.01 0.02 -0.00 -0.00 0.09 -0.14 0.06 0.04 -0.06 0.02 0.05 -0.03 0.13 0.23 -0.04 -0.01 -0.01 -0.07 -0.04 -0.07 -0.06 0.08 -0.17 -0.12 0.18 0.02 -0.02 -0.04 -0.02 0.00 0.07 0.10 0.07 -0.06 0.12 0.05 -0.13 -0.00 -0.02 -0.02 -0.09 -0.00 0.19 -0.12 0.06 0.29 -0.07 0.06 0.18 -0.12 -0.13 0.22 -0.00 -0.03 0.02 -0.04 0.07 -0.04 -0.04 -0.02 -0.05 0.02 0.20 0.05 0.06 -0.07 0.03 -0.09 0.07 -0.08 -0.09 -0.13 -0.13 -0.01 0.28 0.04 0.09 0.17 0.13 0.01 0.25 0.05 0.00 -0.06 -0.01 0.01 -0.16 0.01 -0.00 -0.04 -0.09 -0.03 -0.15 0.06 0.05 -0.17 -0.04 0.01 -0.23 0.03 -0.02 0.04 -0.10 0.00 -0.07 -0.08 0.00 -0.08 -0.16 -0.13 0.11 -0.10 -0.00 -0.03 0.05 -0.17 -0.05 0.11 -0.31 -0.08 0.20 -0.09 -0.03 0.07 0.02 -0.01 -0.03 0.19 0.03 -0.14 0.12 0.01 -0.08 -0.07 -0.01 0.06 0.10 0.01 -0.10 0.15 -0.02 0.05 0.25 0.04 -0.20 -0.04 0.02 -0.20 -0.03 -0.03 0.07 0.03 -0.04 0.07 0.07 -0.04 0.18 0.09 -0.06 -0.02 0.04 -0.02 0.17 0.17 -0.08 0.19 0.04 -0.00 0.26 0.15 -0.10 -0.01 0.11 -0.05 -0.06 0.08 -0.03 -0.07 -0.09 0.04 -0.02 -0.14 0.05 -0.02 -0.12 0.06 -0.03 -0.15 0.05 -0.01 -0.14 0.06 -0.01 -0.15 0.04 -0.04 -0.06 0.04 -0.04 -0.15 0.11 -0.10 -0.18 0.05 0.02 0.05 -0.04 0.06 -0.05 0.06 -0.04 -0.03 -0.06 0.03 -0.04 -0.09 0.06 -0.02 -0.05 -0.01 -0.02 -0.03 0.05 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.03 -0.02 0.09 0.01 0.03 0.13 -0.13 -0.47 -0.31 -0.05 0.31 0.53 0.23 0.24 0.03 -0.05 0.00 0.00 0.00 -0.02 -0.00 0.06 -0.01 -0.03 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16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:14,15,23,24,8,1,13,22,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,11.2,12.2/rA:32nC3HC3NN2N2B4CHHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s14;s14;s14;s15;s15;s15;s7;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;/rC:2.7639,1.7887,.949;3.1401,2.4294,1.7328;2.9333,.4372,.705;1.9605,2.2614,-.0355;1.6261,1.2696,-.8741;2.2013,.1823,-.4373;3.8417,-.6429,1.5135;1.4685,3.6005,-.2484;2.297,4.2994,-.3948;.8473,3.5848,-1.1439;.8674,3.9329,.6027;3.3951,-1.7781,1.2877;3.744,-.3555,3.1407;2.3095,-.4954,3.6637;4.6649,-1.2759,3.9489;1.9481,-1.5204,3.5075;2.2204,-.2772,4.7404;1.6237,.1703,3.1277;4.5667,-1.1335,5.0371;4.4291,-2.327,3.7331;5.7194,-1.1237,3.6913;5.4013,-.5974,.9476;5.4671,-.8636,-.5594;6.1428,.7034,1.2779;4.9481,-1.7964,-.8077;4.9573,-.0684,-1.1185;6.4987,-.9286,-.9416;6.2142,.8614,2.3613;7.1669,.7271,.873;5.6104,1.5692,.8599;4.0625,.683,3.3521;5.953,-1.4165,1.4397; nprocshared=64 mem=60GB oldchk=MeQHBiPr-H-_rough.chk chk=MeQHBiPr-H-.chk # opt=(ReadFC,maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) 1/6=300,8=6,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=6,18=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=2,14=-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=300,8=6,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBiPr-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBiPr-H-.chk" Charge = -1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00244 0.00258 0.00285 0.00345 0.00481 0.00682 0.00751 0.01170 0.01223 0.01679 0.03147 0.03336 0.03570 0.03755 0.03954 0.04234 0.04373 0.04473 0.04634 0.04673 0.04688 0.04735 0.04736 0.04763 0.04844 0.04943 0.05186 0.05403 0.06171 0.06199 0.06523 0.10085 0.10619 0.11792 0.11864 0.11927 0.12332 0.12432 0.12896 0.13273 0.13334 0.13765 0.13880 0.14230 0.14493 0.14660 0.15110 0.15618 0.16278 0.16819 0.17362 0.17683 0.17893 0.18047 0.19312 0.19968 0.21146 0.22564 0.23588 0.25644 0.28175 0.28435 0.29020 0.29775 0.30017 0.31426 0.32029 0.32312 0.32467 0.32572 0.32642 0.33334 0.33484 0.33735 0.33887 0.34007 0.34176 0.34203 0.34452 0.34644 0.34755 0.34872 0.35911 0.37850 0.39446 0.40911 0.45127 0.55224 0.56362 -3.87208363e-09 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 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 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 2.03803 2.61208 2.55773 2.60134 3.06923 2.52410 2.72848 2.46398 2.34428 3.12250 3.13078 2.06395 2.05770 2.06409 2.89672 2.89443 2.08863 2.07363 2.08061 2.06903 2.07994 2.07478 2.06914 2.89309 2.89680 2.08206 2.06914 2.07295 2.08045 2.07124 2.07955 2.07517 2.29883 2.12393 1.86040 1.83430 2.24860 2.19949 1.92079 2.25225 2.11012 1.87471 1.93458 1.89014 1.91656 1.91744 1.88838 1.87887 1.97025 1.92890 1.87999 1.92966 1.90856 1.90845 1.90792 1.95468 1.96232 1.90630 1.90362 1.86651 1.86585 1.92096 1.96699 1.94537 1.87558 1.86773 1.88310 1.96573 1.91992 1.95220 1.87530 1.87664 1.86979 1.95401 1.98816 1.86915 1.91371 1.86407 1.86793 1.93064 1.93444 1.96725 1.85829 1.89119 1.87779 1.94766 1.96311 1.93139 1.87623 1.87178 1.86928 3.13097 -0.05172 -0.00153 3.09896 -3.13312 0.00097 0.00050 3.13459 0.00211 -3.09990 2.76961 0.71099 -1.46589 -0.42105 -2.47968 1.62663 0.00081 -3.13399 1.05269 3.13670 -1.06280 -2.09711 -0.01311 2.07058 -0.00184 1.07662 -3.05584 -0.98767 -0.98310 1.16763 -3.04739 -3.06051 -0.90979 1.15839 -1.00023 1.18358 -3.03789 1.05447 -3.04491 -0.98319 3.13739 -0.96199 1.09973 1.08419 -3.10567 -0.98531 -1.09932 0.99401 3.11438 -3.11123 -1.01790 1.10247 -3.09001 -0.99859 1.07712 -0.91097 1.18045 -3.02702 1.10137 -3.09040 -1.01468 -0.92910 1.12796 -3.04943 3.12974 -1.09639 1.00941 1.11161 -3.11451 -1.00872 1.03962 -3.13322 -1.04327 -3.03848 -0.92813 1.16182 -1.02280 1.08754 -3.10569 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 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-0.00003 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00021 -0.00017 -0.00018 -0.00021 -0.00017 -0.00018 -0.00020 -0.00017 -0.00017 -0.00000 -0.00000 0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00005 -0.00000 0.00003 -0.00003 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00008 -0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00005 -0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00006 -0.00002 0.00005 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00028 0.00031 0.00036 0.00036 0.00038 0.00043 0.00000 -0.00000 -0.00028 -0.00029 -0.00028 -0.00028 -0.00028 -0.00027 -0.00001 0.00007 0.00010 0.00011 0.00009 0.00011 0.00012 0.00007 0.00010 0.00011 -0.00024 -0.00020 -0.00023 -0.00017 -0.00013 -0.00016 -0.00018 -0.00013 -0.00017 -0.00015 -0.00012 -0.00013 -0.00019 -0.00017 -0.00017 -0.00016 -0.00013 -0.00014 0.00002 0.00004 0.00004 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00034 -0.00029 -0.00030 -0.00039 -0.00034 -0.00034 -0.00036 -0.00030 -0.00031 -0.00008 -0.00006 -0.00005 0.00002 0.00004 0.00005 -0.00003 -0.00001 -0.00000 2.03804 2.61210 2.55774 2.60135 3.06926 2.52413 2.72847 2.46399 2.34427 3.12254 3.13081 2.06395 2.05771 2.06410 2.89672 2.89444 2.08863 2.07363 2.08062 2.06903 2.07995 2.07478 2.06915 2.89310 2.89681 2.08206 2.06914 2.07295 2.08046 2.07125 2.07955 2.07517 2.29884 2.12391 1.86040 1.83430 2.24858 2.19952 1.92079 2.25226 2.11011 1.87469 1.93459 1.89016 1.91650 1.91749 1.88838 1.87889 1.97021 1.92889 1.87999 1.92968 1.90855 1.90844 1.90793 1.95464 1.96238 1.90631 1.90363 1.86650 1.86582 1.92097 1.96701 1.94536 1.87559 1.86772 1.88309 1.96575 1.91995 1.95220 1.87529 1.87662 1.86978 1.95410 1.98816 1.86911 1.91370 1.86404 1.86792 1.93067 1.93447 1.96725 1.85830 1.89114 1.87777 1.94765 1.96313 1.93139 1.87624 1.87177 1.86928 3.13097 -0.05167 -0.00154 3.09901 -3.13312 0.00098 0.00050 3.13460 0.00213 -3.09993 2.76990 0.71130 -1.46553 -0.42069 -2.47929 1.62706 0.00082 -3.13399 1.05241 3.13641 -1.06308 -2.09739 -0.01339 2.07031 -0.00185 1.07669 -3.05574 -0.98756 -0.98302 1.16773 -3.04727 -3.06044 -0.90969 1.15849 -1.00048 1.18338 -3.03812 1.05429 -3.04504 -0.98335 3.13721 -0.96212 1.09956 1.08404 -3.10580 -0.98543 -1.09951 0.99384 3.11420 -3.11139 -1.01804 1.10233 -3.08999 -0.99855 1.07716 -0.91095 1.18048 -3.02699 1.10136 -3.09039 -1.01468 -0.92945 1.12767 -3.04973 3.12935 -1.09672 1.00907 1.11125 -3.11481 -1.00902 1.03954 -3.13328 -1.04332 -3.03846 -0.92809 1.16187 -1.02283 1.08753 -3.10569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001163 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.245952e-09 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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 2 3 4 6 7 5 8 6 12 13 22 9 10 11 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 1.0785 1.3823 1.3535 1.3766 1.6242 1.3357 1.4439 1.3039 1.2405 1.6524 1.6567 1.0922 1.0889 1.0923 1.5329 1.5317 1.1053 1.0973 1.101 1.0949 1.1007 1.0979 1.0949 1.531 1.5329 1.1018 1.0949 1.097 1.1009 1.0961 1.1005 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 7 7 7 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 4 6 7 7 5 8 8 6 5 12 13 22 13 22 22 9 10 11 10 11 11 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 131.713 121.6921 106.593 105.0979 128.8353 126.0218 110.0531 129.0445 120.901 107.4128 110.8431 108.2972 109.811 109.8613 108.1962 107.6511 112.8869 110.5176 107.7156 110.5615 109.3522 109.3462 109.316 111.9952 112.4329 109.2227 109.0694 106.9433 106.9052 110.0627 112.7003 111.4616 107.4629 107.0132 107.8939 112.6283 110.0031 111.853 107.4468 107.5234 107.1313 111.9567 113.9134 107.0942 109.6476 106.8035 107.0245 110.6178 110.835 112.7153 106.4721 108.3572 107.5895 111.5928 112.4776 110.6608 107.5001 107.2453 107.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 22 22 22 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 31 31 31 7 7 7 14 14 14 31 31 31 7 7 7 24 24 24 32 32 32 7 7 7 23 23 23 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 7 6 7 5 8 5 8 5 5 12 13 22 12 13 22 6 6 9 10 11 9 10 11 3 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 179.3914 -2.9636 -0.0875 177.5576 -179.5143 0.0558 0.0284 179.5986 0.121 -177.6109 158.6872 40.7365 -83.9894 -24.1243 -142.075 93.199 0.0466 -179.5643 60.3148 179.7196 -60.894 -120.1558 -0.7509 118.6354 -0.1053 61.6858 -175.0867 -56.5891 -56.3276 66.9 -174.6024 -175.3545 -52.1269 66.3706 -57.3092 67.8139 -174.0583 60.4164 -174.4605 -56.3327 179.7591 -55.1179 63.0099 62.1192 -177.9421 -56.4538 -62.9863 56.9524 178.4407 -178.2602 -58.3215 63.1668 -177.0446 -57.2151 61.7147 -52.1947 67.6349 -173.4353 63.1038 -177.0666 -58.1369 -53.2338 64.6273 -174.7195 179.3207 -62.8183 57.8349 63.6905 -178.4485 -57.7952 59.5656 -179.5204 -59.7749 -174.0919 -53.1779 66.5676 -58.6022 62.3117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 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 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 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. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 0.000000 1.079955 0.000000 1.383756 2.251220 0.000000 1.355818 2.132272 2.195992 0.000000 2.210865 3.230050 2.212559 1.341129 0.000000 2.195210 3.261918 1.380463 2.131195 1.305368 0.000000 2.718951 3.158972 1.626467 3.791177 3.777221 2.679090 0.000000 2.528756 2.844425 3.614033 1.442455 2.418554 3.500992 5.171327 0.000000 2.885807 2.955451 4.065907 2.096663 3.139974 4.118484 5.518541 1.093747 0.000000 3.358545 3.855819 4.204432 2.054063 2.457467 3.729539 5.822488 1.090033 1.781463 0.000000 2.883502 2.950080 4.061848 2.096759 3.138444 4.114376 5.532992 1.093747 1.781392 1.781097 0.000000 3.637990 4.238621 2.336723 4.486253 4.134235 2.871265 1.240603 5.916162 6.401039 6.415974 6.282860 0.000000 3.218913 3.178431 2.686640 4.485216 4.821341 3.933332 1.655237 5.684510 6.021801 6.501875 5.753845 2.361942 0.000000 3.576716 3.601745 3.164283 4.626634 4.916742 4.158023 2.644441 5.726066 6.281876 6.472896 5.573029 2.910219 1.533354 0.000000 4.690913 4.578783 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 1 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|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|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 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|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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88462 0.19674 0.24124 0.20577 0.75267 0.47358 0.52872 0.47637 0.45976 0.29591 0.20611 0.22517 0.65983 0.02797 0.17412 0.04978 0.01217 0.01170 0.02314 0.01319 0.01391 0.27133 0.48601 0.05267 -0.04546 0.00762 0.00723 0.01080 1.10467 0.88450 0.18702 0.23385 0.19533 0.77110 0.45475 0.53303 0.46685 0.51966 0.28919 0.19415 0.19758 -0.10390 0.12255 0.08215 0.15984 0.01864 0.01395 0.01531 0.01773 0.01267 1.09536 0.89599 0.27880 0.24788 0.26568 0.86461 0.63231 0.57929 0.60888 0.60712 0.44973 0.29351 0.36128 -0.34305 -0.09113 -0.07794 -0.10011 0.01246 0.00645 0.01326 0.01039 0.01022 1.09592 0.89547 0.25763 0.21075 0.26728 0.92787 0.58294 0.50779 0.60232 0.79722 0.40000 0.13583 0.35509 -0.17713 0.05077 0.03676 0.07568 0.00827 0.00709 0.01949 0.00910 0.01460 1.09582 0.89547 0.22208 0.27761 0.24687 0.91171 0.51971 0.62079 0.56586 0.80407 0.34795 0.33248 0.33695 -0.09201 -0.02936 -0.02749 -0.03426 0.00946 0.00524 0.01048 0.01006 0.01091 1.13186 0.85512 0.16438 0.16248 0.16623 0.58548 0.37024 0.36912 0.37056 0.14252 0.09013 0.17222 0.06481 -0.20781 -0.02038 0.03521 0.00673 0.02629 0.02021 0.01727 0.02039 0.02180 1.10432 0.88497 0.22292 0.18746 0.22934 0.73839 0.53017 0.46748 0.54160 0.47436 0.32224 0.16206 0.34883 0.08666 0.01226 -0.00704 0.01922 0.01013 0.01106 0.00879 0.01213 0.01873 0.27212 0.48166 0.05112 -0.00533 0.00938 0.00692 0.00533 0.27083 0.46977 0.04492 0.00688 0.00774 0.00323 0.01084 0.27210 0.48192 0.04927 -0.00518 0.00750 0.00417 0.00996 0.26078 0.53132 0.34020 0.06136 0.00259 0.00613 0.00198 1.10442 0.88508 0.19279 0.19979 0.23140 0.72924 0.47491 0.48171 0.54827 0.51485 0.24190 0.30660 0.37612 -0.32802 -0.12695 -0.04160 -0.01075 0.01018 0.01362 0.00877 0.01577 0.01080 1.10434 0.88495 0.21483 0.21387 0.20988 0.73722 0.51265 0.50565 0.49665 0.47883 0.27756 0.35098 0.32034 0.25310 -0.01783 0.01724 0.04404 0.01477 0.00927 0.00370 0.00878 0.01191 1.10433 0.88496 0.21550 0.21331 0.20992 0.73660 0.50975 0.50722 0.49837 0.47840 0.31371 0.32482 0.30961 0.19891 0.00502 0.00427 0.02060 0.01886 0.00456 0.00407 0.01623 0.00481 0.27218 0.48303 0.07977 0.00656 0.00518 0.01155 0.00513 0.27301 0.49282 0.10604 0.00101 0.00472 0.00531 0.01174 0.27290 0.48060 0.08154 -0.00800 0.00757 0.00778 0.00734 0.27290 0.49211 0.10342 -0.00447 0.00491 0.00506 0.01185 0.27204 0.48264 0.07624 -0.00555 0.00513 0.01145 0.00520 0.27356 0.48145 0.09062 0.00619 0.01180 0.00522 0.00566 1.10442 0.88508 0.22885 0.19638 0.19919 0.72866 0.54109 0.47768 0.48639 0.50880 0.38428 0.26071 0.26073 -0.37110 -0.01023 -0.07571 -0.07254 0.01518 0.00940 0.01183 0.00732 0.01534 1.10433 0.88496 0.21079 0.21491 0.21333 0.73650 0.49825 0.50766 0.51106 0.48400 0.32082 0.35581 0.27557 0.33530 0.01675 0.02987 0.00787 0.00956 0.01256 0.01072 0.00827 0.00726 1.10433 0.88491 0.21052 0.21498 0.21329 0.73525 0.49856 0.51171 0.50323 0.48943 0.32749 0.30215 0.34222 0.18250 0.02804 -0.00239 0.01823 0.01259 0.00507 0.00769 0.01366 0.00953 0.27254 0.48229 0.07656 0.00004 0.00696 0.01027 0.00496 0.27237 0.48087 0.07677 -0.01316 0.00706 0.00892 0.00634 0.27302 0.49387 0.10792 0.00753 0.01116 0.00503 0.00559 0.27344 0.48064 0.09343 0.01586 0.00492 0.00506 0.01244 0.27279 0.48921 0.10001 -0.01095 0.01101 0.00485 0.00593 0.27245 0.48080 0.08847 -0.02013 0.00708 0.00896 0.00619 0.27517 0.48720 0.14706 -0.00441 0.00484 0.01096 0.00620 0.27548 0.48684 0.11347 -0.02625 0.00739 0.00849 0.00638 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H C N N N B C H H H H C C C H H H H H H C C C H H H H H H H H -1.036812 0.209786 -0.370629 0.379019 -0.080734 -0.040391 0.435146 -0.386089 0.178809 0.185786 0.180253 -0.204354 0.161098 -0.652728 -0.583843 0.136593 0.105344 0.150270 0.114214 0.152864 0.125509 0.208245 -0.756180 -0.613019 0.146386 0.160828 0.095883 0.114210 0.127162 0.156180 0.072986 0.128209 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.282845 -0.274993 -0.266096 -0.246457 -0.227415 0.071545 0.083144 0.087867 0.095998 0.100219 1.895684 1.370763 1.499159 1.071371 1.354466 0.121834 0.118427 0.149148 0.126823 0.165050 5.410633564519D+02 -16.9346 5.6121 -3.9624 18.2750 -161.7952 -82.1401 -111.3223 15.6603 -19.2866 6.9761 -43.3760 36.2791 7.0969 15.6603 -19.2866 6.9761 -1303.0159 -47.3480 -385.1620 -315.0129 15.9670 -195.0298 -392.7962 -14.2905 -110.8795 22.3142 -10088.3858 -1176.8637 -2615.5989 142.6138 -1688.3521 90.7908 204.9810 -1511.9805 269.8175 -1637.6374 -2072.9369 -623.6188 140.8698 -446.2753 74.4693 0 -543.5481279 4.88E-9 1.347E-5 -32.2489995,26.9726336,5.2763659,11.6430443,-14.3390829,5.186527 C01 [X(C9H19B1N3)] -0.0714695 3.0920074 0.6022631 -0.000003382 -0.000006491 -0.000008803 -0.000011621 0.000000548 -0.000010661 0.000006522 -0.000009245 0.000001193 -0.000001715 -0.000007997 -0.000014801 -0.000002208 -0.000025133 -0.000027864 0.000006171 -0.000019663 -0.000009145 0.000001880 -0.000004549 0.000004606 -0.000007510 -0.000026563 -0.000027586 -0.000011489 -0.000015179 -0.000026548 -0.000005545 -0.000028185 -0.000032529 -0.000015807 -0.000018754 -0.000030960 0.000013276 -0.000002604 0.000007993 -0.000003511 0.000009585 0.000000901 -0.000002755 0.000003019 -0.000003073 -0.000007722 0.000019054 0.000013342 -0.000001910 -0.000001031 -0.000000999 -0.000015203 0.000007069 -0.000003199 -0.000007586 -0.000002717 -0.000010720 -0.000009163 0.000020422 0.000013448 0.000004341 0.000014097 0.000017413 -0.000001409 0.000021814 0.000016791 0.000005918 0.000007822 0.000013915 0.000018576 -0.000000860 0.000017372 0.000001588 0.000007471 0.000006875 0.000025397 -0.000007027 0.000014709 0.000017001 -0.000005649 0.000006722 0.000020140 0.000003608 0.000018010 -0.000008288 0.000018153 0.000011779 0.000002320 0.000017914 0.000015485 -0.000005536 0.000008693 0.000004102 -0.000011252 0.000011266 0.000001753 0.000010482 0.000011112 0.000020478 160.92739999999998 AuxInfo=1/0/N:14,15,23,24,8,1,13,22,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,11.2,12.2/rA:32nC3HC3NN2N2B4CHHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s14;s14;s14;s15;s15;s15;s7;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;/rC:2.7768,1.7901,.9404;3.1708,2.4339,1.7108;2.9309,.4368,.705;1.9607,2.261,-.0312;1.6045,1.2685,-.8511;2.1772,.1801,-.4179;3.8406,-.6402,1.5115;1.477,3.6053,-.2405;2.3116,4.2924,-.3963;.8466,3.5962,-1.1282;.8887,3.9392,.6171;3.3917,-1.7747,1.2871;3.7366,-.3561,3.1359;2.3033,-.5144,3.6558;4.6666,-1.2622,3.9484;1.959,-1.5451,3.5028;2.2142,-.2925,4.7305;1.6079,.1387,3.1186;4.5622,-1.1119,5.0338;4.4414,-2.3161,3.7389;5.7189,-1.1002,3.6929;5.3979,-.5955,.948;5.4701,-.8671,-.557;6.1393,.7062,1.273;4.9551,-1.8008,-.8054;4.9649,-.0736,-1.1213;6.5046,-.9323,-.928;6.1973,.8782,2.3539;7.1675,.714,.881;5.6196,1.5681,.8337;4.0412,.6859,3.3434;5.9459,-1.4117,1.4456; Gaussian 16 GINC-IRENE3819 ZOUBRITL MeQHBiPr-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:14,15,23,24,8,1,13,22,3,7,6,5,4/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,11.2,12.2/rA:32nC3HC3NN2N2B4CHHHHCCCHHHHHHCCCHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s7;s13;s13;s14;s14;s14;s15;s15;s15;s7;s22;s22;s23;s23;s23;s24;s24;s24;s13;s22;/rC:2.7768,1.7901,.9404;3.1708,2.4339,1.7108;2.9309,.4368,.705;1.9607,2.261,-.0312;1.6045,1.2685,-.8511;2.1772,.1801,-.4179;3.8406,-.6402,1.5115;1.477,3.6053,-.2405;2.3116,4.2924,-.3963;.8466,3.5962,-1.1282;.8887,3.9392,.6171;3.3917,-1.7747,1.2871;3.7366,-.3561,3.1359;2.3033,-.5144,3.6558;4.6666,-1.2622,3.9484;1.959,-1.5451,3.5028;2.2142,-.2925,4.7305;1.6079,.1387,3.1186;4.5622,-1.1119,5.0338;4.4414,-2.3161,3.7389;5.7189,-1.1002,3.6929;5.3979,-.5955,.948;5.4701,-.8671,-.557;6.1393,.7062,1.273;4.9551,-1.8008,-.8054;4.9649,-.0736,-1.1213;6.5046,-.9323,-.928;6.1973,.8782,2.3539;7.1675,.714,.881;5.6196,1.5681,.8337;4.0412,.6859,3.3434;5.9459,-1.4117,1.4456; MeQHBiPr-H- 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 R29 R30 R31 R32 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 2 3 4 6 7 5 8 6 12 13 22 9 10 11 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 1.0785 1.3823 1.3535 1.3766 1.6242 1.3357 1.4439 1.3039 1.2405 1.6524 1.6567 1.0922 1.0889 1.0923 1.5329 1.5317 1.1053 1.0973 1.101 1.0949 1.1007 1.0979 1.0949 1.531 1.5329 1.1018 1.0949 1.097 1.1009 1.0961 1.1005 1.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 7 7 7 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 22 22 22 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 31 31 31 7 7 7 14 14 14 31 31 31 7 7 7 24 24 24 32 32 32 7 7 7 23 23 23 32 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 7 6 7 5 8 5 8 5 5 12 13 22 12 13 22 6 6 9 10 11 9 10 11 3 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 179.3914 -2.9636 -0.0875 177.5576 -179.5143 0.0558 0.0284 179.5986 0.121 -177.6109 158.6872 40.7365 -83.9894 -24.1243 -142.075 93.199 0.0466 -179.5643 60.3148 179.7196 -60.894 -120.1558 -0.7509 118.6354 -0.1053 61.6858 -175.0867 -56.5891 -56.3276 66.9 -174.6024 -175.3545 -52.1269 66.3706 -57.3092 67.8139 -174.0583 60.4164 -174.4605 -56.3327 179.7591 -55.1179 63.0099 62.1192 -177.9421 -56.4538 -62.9863 56.9524 178.4407 -178.2602 -58.3215 63.1668 -177.0446 -57.2151 61.7147 -52.1947 67.6349 -173.4353 63.1038 -177.0666 -58.1369 -53.2338 64.6273 -174.7195 179.3207 -62.8183 57.8349 63.6905 -178.4485 -57.7952 59.5656 -179.5204 -59.7749 -174.0919 -53.1779 66.5676 -58.6022 62.3117 -177.9427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00146 0.00225 0.00246 0.00316 0.00454 0.00619 0.00744 0.01134 0.01242 0.01614 0.02858 0.03206 0.03435 0.03586 0.03896 0.04112 0.04198 0.04265 0.04501 0.04514 0.04549 0.04573 0.04588 0.04636 0.04702 0.04788 0.05008 0.05335 0.06029 0.06053 0.06429 0.10020 0.10912 0.11483 0.11567 0.11611 0.11937 0.12157 0.12455 0.12716 0.13195 0.13571 0.13906 0.13960 0.14095 0.14271 0.14710 0.14948 0.15943 0.16457 0.17100 0.17239 0.17748 0.17835 0.18984 0.19428 0.20889 0.22332 0.23052 0.25954 0.27622 0.27988 0.28611 0.29363 0.29769 0.31095 0.31705 0.31864 0.32000 0.32122 0.32226 0.32808 0.32926 0.33150 0.33274 0.33638 0.33749 0.33797 0.33969 0.34246 0.34426 0.34463 0.35491 0.37295 0.38732 0.39892 0.45060 0.54483 0.55811 Angle between quadratic step and forces= 77.44 degrees. 1 2 0.00026951 0.00000005 0.00000005 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 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 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 2.03803 2.61208 2.55773 2.60134 3.06923 2.52410 2.72848 2.46398 2.34428 3.12250 3.13078 2.06395 2.05770 2.06409 2.89672 2.89443 2.08863 2.07363 2.08061 2.06903 2.07994 2.07478 2.06914 2.89309 2.89680 2.08206 2.06914 2.07295 2.08045 2.07124 2.07955 2.07517 2.29883 2.12393 1.86040 1.83430 2.24860 2.19949 1.92079 2.25225 2.11012 1.87471 1.93458 1.89014 1.91656 1.91744 1.88838 1.87887 1.97025 1.92890 1.87999 1.92966 1.90856 1.90845 1.90792 1.95468 1.96232 1.90630 1.90362 1.86651 1.86585 1.92096 1.96699 1.94537 1.87558 1.86773 1.88310 1.96573 1.91992 1.95220 1.87530 1.87664 1.86979 1.95401 1.98816 1.86915 1.91371 1.86407 1.86793 1.93064 1.93444 1.96725 1.85829 1.89119 1.87779 1.94766 1.96311 1.93139 1.87623 1.87178 1.86928 3.13097 -0.05172 -0.00153 3.09896 -3.13312 0.00097 0.00050 3.13459 0.00211 -3.09990 2.76961 0.71099 -1.46589 -0.42105 -2.47968 1.62663 0.00081 -3.13399 1.05269 3.13670 -1.06280 -2.09711 -0.01311 2.07058 -0.00184 1.07662 -3.05584 -0.98767 -0.98310 1.16763 -3.04739 -3.06051 -0.90979 1.15839 -1.00023 1.18358 -3.03789 1.05447 -3.04491 -0.98319 3.13739 -0.96199 1.09973 1.08419 -3.10567 -0.98531 -1.09932 0.99401 3.11438 -3.11123 -1.01790 1.10247 -3.09001 -0.99859 1.07712 -0.91097 1.18045 -3.02702 1.10137 -3.09040 -1.01468 -0.92910 1.12796 -3.04943 3.12974 -1.09639 1.00941 1.11161 -3.11451 -1.00872 1.03962 -3.13322 -1.04327 -3.03848 -0.92813 1.16182 -1.02280 1.08754 -3.10569 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00007 0.00005 -0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00009 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00006 -0.00001 0.00005 -0.00000 0.00002 0.00001 0.00003 0.00002 -0.00005 0.00024 0.00027 0.00034 0.00032 0.00035 0.00042 0.00000 -0.00001 -0.00019 -0.00019 -0.00018 -0.00016 -0.00017 -0.00016 -0.00001 0.00007 0.00009 0.00010 0.00007 0.00009 0.00010 0.00005 0.00007 0.00008 -0.00024 -0.00019 -0.00023 -0.00015 -0.00011 -0.00015 -0.00015 -0.00011 -0.00015 -0.00011 -0.00009 -0.00010 -0.00016 -0.00013 -0.00014 -0.00013 -0.00010 -0.00011 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00052 -0.00045 -0.00045 -0.00056 -0.00049 -0.00050 -0.00052 -0.00045 -0.00045 -0.00004 -0.00003 -0.00002 0.00006 0.00007 0.00008 0.00001 0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00007 0.00005 -0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00009 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00006 -0.00001 0.00005 -0.00000 0.00002 0.00001 0.00003 0.00002 -0.00005 0.00024 0.00027 0.00034 0.00032 0.00035 0.00042 0.00000 -0.00001 -0.00019 -0.00019 -0.00018 -0.00016 -0.00017 -0.00016 -0.00001 0.00007 0.00009 0.00010 0.00007 0.00009 0.00010 0.00005 0.00007 0.00008 -0.00024 -0.00019 -0.00023 -0.00015 -0.00011 -0.00015 -0.00015 -0.00011 -0.00015 -0.00011 -0.00009 -0.00010 -0.00016 -0.00013 -0.00014 -0.00013 -0.00010 -0.00011 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00052 -0.00045 -0.00045 -0.00056 -0.00049 -0.00050 -0.00052 -0.00045 -0.00045 -0.00004 -0.00003 -0.00002 0.00006 0.00007 0.00008 0.00001 0.00002 0.00003 2.03804 2.61210 2.55774 2.60135 3.06927 2.52413 2.72847 2.46399 2.34427 3.12255 3.13082 2.06395 2.05771 2.06409 2.89672 2.89444 2.08863 2.07363 2.08062 2.06903 2.07995 2.07478 2.06915 2.89310 2.89681 2.08206 2.06914 2.07295 2.08046 2.07125 2.07955 2.07517 2.29884 2.12391 1.86040 1.83430 2.24858 2.19953 1.92079 2.25226 2.11011 1.87469 1.93459 1.89017 1.91649 1.91749 1.88838 1.87891 1.97021 1.92890 1.87999 1.92968 1.90855 1.90844 1.90793 1.95465 1.96237 1.90631 1.90363 1.86650 1.86582 1.92097 1.96701 1.94536 1.87558 1.86772 1.88310 1.96575 1.91994 1.95220 1.87529 1.87663 1.86978 1.95411 1.98815 1.86912 1.91369 1.86404 1.86792 1.93068 1.93448 1.96724 1.85830 1.89113 1.87777 1.94765 1.96312 1.93140 1.87624 1.87177 1.86928 3.13096 -0.05166 -0.00154 3.09902 -3.13312 0.00099 0.00050 3.13461 0.00213 -3.09994 2.76986 0.71126 -1.46555 -0.42073 -2.47932 1.62705 0.00082 -3.13400 1.05251 3.13651 -1.06298 -2.09728 -0.01328 2.07042 -0.00185 1.07669 -3.05575 -0.98757 -0.98303 1.16772 -3.04728 -3.06046 -0.90972 1.15847 -1.00047 1.18338 -3.03812 1.05432 -3.04502 -0.98334 3.13724 -0.96210 1.09958 1.08407 -3.10577 -0.98540 -1.09947 0.99387 3.11424 -3.11135 -1.01801 1.10236 -3.09000 -0.99857 1.07714 -0.91096 1.18047 -3.02700 1.10135 -3.09041 -1.01469 -0.92962 1.12751 -3.04989 3.12918 -1.09688 1.00891 1.11109 -3.11496 -1.00917 1.03958 -3.13325 -1.04329 -3.03842 -0.92806 1.16191 -1.02280 1.08756 -3.10566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001508 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.230563e-09 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 1 1 1 3 3 4 4 5 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 22 22 22 23 23 23 24 24 24 2 3 4 6 7 5 8 6 12 13 22 9 10 11 14 15 31 16 17 18 19 20 21 23 24 32 25 26 27 28 29 30 1.0785 1.3823 1.3535 1.3766 1.6242 1.3357 1.4439 1.3039 1.2405 1.6524 1.6567 1.0922 1.0889 1.0923 1.5329 1.5317 1.1053 1.0973 1.101 1.0949 1.1007 1.0979 1.0949 1.531 1.5329 1.1018 1.0949 1.097 1.1009 1.0961 1.1005 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 6 1 1 5 4 3 3 3 3 12 12 13 4 4 4 9 9 10 7 7 7 14 14 15 13 13 13 16 16 17 13 13 13 19 19 20 7 7 7 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 4 6 7 7 5 8 8 6 5 12 13 22 13 22 22 9 10 11 10 11 11 14 15 31 15 31 31 16 17 18 17 18 18 19 20 21 20 21 21 23 24 32 24 32 32 25 26 27 26 27 27 28 29 30 29 30 30 131.713 121.6921 106.593 105.0979 128.8353 126.0218 110.0531 129.0445 120.901 107.4128 110.8431 108.2972 109.811 109.8613 108.1962 107.6511 112.8869 110.5176 107.7156 110.5615 109.3522 109.3462 109.316 111.9952 112.4329 109.2227 109.0694 106.9433 106.9052 110.0627 112.7003 111.4616 107.4629 107.0132 107.8939 112.6283 110.0031 111.853 107.4468 107.5234 107.1313 111.9567 113.9134 107.0942 109.6476 106.8035 107.0245 110.6178 110.835 112.7153 106.4721 108.3572 107.5895 111.5928 112.4776 110.6608 107.5001 107.2453 107.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 1 6 6 6 1 8 1 1 1 5 5 5 4 3 3 3 12 12 12 22 22 22 3 3 3 12 12 12 13 13 13 7 7 7 15 15 15 31 31 31 7 7 7 14 14 14 31 31 31 7 7 7 24 24 24 32 32 32 7 7 7 23 23 23 32 32 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 7 6 7 5 8 5 8 5 5 12 13 22 12 13 22 6 6 9 10 11 9 10 11 3 14 15 31 14 15 31 14 15 31 23 24 32 23 24 32 23 24 32 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 179.3914 -2.9636 -0.0875 177.5576 -179.5143 0.0558 0.0284 179.5986 0.121 -177.6109 158.6872 40.7365 -83.9894 -24.1243 -142.075 93.199 0.0466 -179.5643 60.3148 179.7196 -60.894 -120.1558 -0.7509 118.6354 -0.1053 61.6858 -175.0867 -56.5891 -56.3276 66.9 -174.6024 -175.3545 -52.1269 66.3706 -57.3092 67.8139 -174.0583 60.4164 -174.4605 -56.3327 179.7591 -55.1179 63.0099 62.1192 -177.9421 -56.4538 -62.9863 56.9524 178.4407 -178.2602 -58.3215 63.1668 -177.0446 -57.2151 61.7147 -52.1947 67.6349 -173.4353 63.1038 -177.0666 -58.1369 -53.2338 64.6273 -174.7195 179.3207 -62.8183 57.8349 63.6905 -178.4485 -57.7952 59.5656 -179.5204 -59.7749 -174.0919 -53.1779 66.5676 -58.6022 62.3117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.078478 0.000000 1.382255 2.248913 0.000000 1.353493 2.128095 2.193424 0.000000 2.203594 3.220930 2.207332 1.335697 0.000000 2.190159 3.255491 1.376568 2.127568 1.303881 0.000000 2.713702 3.152553 1.624169 3.785648 3.771583 2.676295 0.000000 2.525609 2.836916 3.612034 1.443852 2.418601 3.500481 5.165245 0.000000 2.874849 2.937999 4.057363 2.093570 3.138633 4.114568 5.505290 1.092195 0.000000 3.356618 3.848704 4.205540 2.056015 2.463595 3.734209 5.820559 1.088889 1.779540 0.000000 2.878856 2.944435 4.055196 2.094167 3.130523 4.106289 5.521229 1.092269 1.782230 1.779202 0.000000 3.634044 4.235670 2.332804 4.480286 4.126369 2.864188 1.240541 5.911319 6.388314 6.415430 6.273923 0.000000 3.216809 3.183670 2.680920 4.475972 4.804300 3.917809 1.652357 5.674373 6.009687 6.492759 5.736249 2.355723 0.000000 3.592872 3.637148 3.163247 4.627643 4.896858 4.134455 2.641451 5.730285 6.286958 6.473522 5.574013 2.895479 1.532879 0.000000 4.683598 4.572317 4.052057 5.964297 6.230243 5.229013 2.647235 7.170255 7.434821 7.998044 7.240469 2.995101 1.531668 2.495973 0.000000 4.284642 4.529052 3.563716 5.193830 5.195964 4.289052 2.885200 6.385202 7.028781 7.008322 6.288863 2.648529 2.169763 1.097317 2.758504 0.000000 4.361051 4.179412 4.153369 5.409171 5.827743 5.170235 3.623307 6.359796 6.878605 7.163603 6.048481 3.929493 2.205576 1.101013 2.750687 1.772412 0.000000 2.972928 3.113364 2.768544 3.814508 4.127337 3.582310 2.859118 4.828888 5.486672 5.528989 4.606361 3.193378 2.185545 1.094883 3.465076 1.762366 1.775325 0.000000 5.325901 5.054885 4.878334 6.618099 7.003268 6.089238 3.626261 7.719343 7.984875 8.598985 7.649536 3.980807 2.203341 2.712626 1.100657 3.050863 2.505305 3.736286 0.000000 5.240572 5.318929 4.366315 6.427916 6.478038 5.351346 2.851482 7.725664 8.081390 8.459713 7.841936 2.721412 2.168398 2.797237 1.097928 2.610052 3.168472 3.799969 1.772434 0.000000 4.958445 4.786662 4.366129 6.268291 6.571661 5.575131 2.915171 7.456984 7.577072 8.308965 7.628030 3.414458 2.189387 3.465667 1.094942 3.790843 3.743275 4.331882 1.770897 1.764248 0.000000 3.544259 3.836642 2.685348 4.575327 4.593616 3.583390 1.656740 5.867941 5.935066 6.526549 6.403606 2.351620 2.757606 4.112865 3.159422 4.387996 4.953350 4.428909 4.202241 3.415296 2.809322 0.000000 4.069015 4.618041 3.120967 4.730507 4.426085 3.458263 2.642985 6.003901 6.051679 6.451663 6.742976 2.923011 4.111404 5.282117 4.593523 5.410090 6.236104 5.425727 5.669285 4.648879 4.263529 1.530958 0.000000 3.548468 3.462455 3.269398 4.645341 5.039048 4.339857 2.674615 5.694870 5.504426 6.490784 6.200860 3.701896 3.220537 4.677877 3.633365 5.245431 5.325233 4.925645 4.465012 4.254146 3.048903 1.532923 2.504368 0.000000 4.548428 5.239136 3.374326 5.105386 4.544188 3.433875 2.820895 6.453096 6.654614 6.790583 7.176835 2.612180 4.371076 5.346940 4.792978 5.253830 6.358839 5.510357 5.892823 4.602159 4.616198 2.173315 1.094942 3.465192 0.000000 3.537213 4.186529 2.780851 3.957794 3.628593 2.886305 2.918328 5.145396 5.160227 5.516136 5.978256 3.342001 4.439865 5.486288 5.215726 5.708132 6.469793 5.412178 6.255010 5.378103 4.979840 2.177566 1.096955 2.778447 1.755947 0.000000 4.979863 5.423012 4.160838 5.625716 5.372168 4.497138 3.624009 6.807233 6.720259 7.249819 7.593193 3.912310 4.950707 6.231948 5.221788 6.377278 7.129958 6.442066 6.272838 5.286919 4.690271 2.203990 1.100926 2.768186 1.780513 1.773486 0.000000 3.811767 3.463229 3.685588 5.054746 5.614128 4.932785 2.927381 6.037288 5.858283 6.938525 6.369266 4.005946 2.861900 4.335685 3.076877 5.015529 4.783761 4.711156 3.717025 3.899416 2.436411 2.188107 3.471066 1.096053 4.324605 3.808123 3.760821 0.000000 4.521039 4.429513 4.249314 5.507866 5.852729 5.184170 3.646849 6.480631 6.165774 7.231730 7.063628 4.540339 4.242748 5.733165 4.423687 6.253407 6.353517 6.020583 5.231379 4.978000 3.646448 2.202437 2.729195 1.100451 3.750060 3.079054 2.534219 1.771362 0.000000 2.853492 2.741525 2.919897 3.823123 4.364563 3.917092 2.915646 4.739722 4.458478 5.544737 5.296292 4.042701 3.542459 4.826997 4.315184 5.496930 5.499511 4.833088 5.093333 4.991573 3.912179 2.177988 2.808250 1.098131 3.804999 2.635425 3.184127 1.766600 1.768509 0.000000 2.931262 2.545362 2.873305 4.265886 4.885727 4.228216 2.270339 5.286019 5.475766 6.218589 5.287244 3.271768 1.105254 2.135131 2.133573 3.055808 2.493875 2.504222 2.522110 3.054284 2.475255 3.036535 4.434644 2.947646 4.922556 4.622021 5.189564 2.380102 3.979664 3.093297 0.000000 4.533197 4.749788 3.613254 5.617089 5.595126 4.495515 2.243169 6.926995 7.009823 7.596436 7.408986 2.584667 2.975324 4.354173 2.814857 4.488310 5.096014 4.901141 3.857450 2.888026 2.280171 1.101778 2.129086 2.133716 2.489966 3.056370 2.485129 2.476334 2.515854 3.059420 3.410172 0.000000 1.0474092 0.5334484 0.4365151 1 -543.548127892 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.86D-14 1.01D-09 XBig12= 7.13D+01 1.43D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.86D-14 1.01D-09 XBig12= 1.00D+01 5.13D-01. 96 vectors produced by pass 2 Test12= 1.86D-14 1.01D-09 XBig12= 2.02D-01 4.70D-02. 96 vectors produced by pass 3 Test12= 1.86D-14 1.01D-09 XBig12= 2.62D-03 5.67D-03. 96 vectors produced by pass 4 Test12= 1.86D-14 1.01D-09 XBig12= 2.39D-05 4.79D-04. 96 vectors produced by pass 5 Test12= 1.86D-14 1.01D-09 XBig12= 1.57D-07 3.45D-05. 96 vectors produced by pass 6 Test12= 1.86D-14 1.01D-09 XBig12= 1.01D-09 2.37D-06. 36 vectors produced by pass 7 Test12= 1.86D-14 1.01D-09 XBig12= 6.16D-12 2.39D-07. 3 vectors produced by pass 8 Test12= 1.86D-14 1.01D-09 XBig12= 4.17D-14 2.54D-08. 1 vectors produced by pass 9 Test12= 1.86D-14 1.01D-09 XBig12= 3.09D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 712 with 99 vectors. Isotropic polarizability for W= 0.000000 176.19 Bohr**3. 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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 7 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 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 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 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 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 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 1 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|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|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 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|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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10436 0.88462 0.19674 0.24124 0.20577 0.75267 0.47358 0.52872 0.47637 0.45976 0.29591 0.20611 0.22517 0.65983 0.02797 0.17412 0.04978 0.01217 0.01170 0.02314 0.01319 0.01391 0.27133 0.48601 0.05267 -0.04546 0.00762 0.00723 0.01080 1.10467 0.88450 0.18702 0.23385 0.19533 0.77110 0.45475 0.53303 0.46685 0.51966 0.28919 0.19415 0.19758 -0.10390 0.12255 0.08215 0.15984 0.01864 0.01395 0.01531 0.01773 0.01267 1.09536 0.89599 0.27880 0.24788 0.26568 0.86461 0.63231 0.57929 0.60888 0.60712 0.44973 0.29351 0.36128 -0.34305 -0.09113 -0.07794 -0.10011 0.01246 0.00645 0.01326 0.01039 0.01022 1.09592 0.89547 0.25763 0.21075 0.26728 0.92787 0.58294 0.50779 0.60232 0.79722 0.40000 0.13583 0.35509 -0.17713 0.05077 0.03676 0.07568 0.00827 0.00709 0.01949 0.00910 0.01460 1.09582 0.89547 0.22208 0.27761 0.24687 0.91171 0.51971 0.62079 0.56586 0.80407 0.34795 0.33248 0.33695 -0.09201 -0.02936 -0.02749 -0.03426 0.00946 0.00524 0.01048 0.01006 0.01091 1.13186 0.85512 0.16438 0.16248 0.16623 0.58548 0.37024 0.36912 0.37056 0.14252 0.09013 0.17222 0.06481 -0.20781 -0.02038 0.03521 0.00673 0.02629 0.02021 0.01727 0.02039 0.02180 1.10432 0.88497 0.22292 0.18746 0.22934 0.73839 0.53017 0.46748 0.54160 0.47436 0.32224 0.16206 0.34883 0.08666 0.01226 -0.00704 0.01922 0.01013 0.01106 0.00879 0.01213 0.01873 0.27212 0.48166 0.05112 -0.00533 0.00938 0.00692 0.00533 0.27083 0.46977 0.04492 0.00688 0.00774 0.00323 0.01084 0.27210 0.48192 0.04927 -0.00518 0.00750 0.00417 0.00996 0.26078 0.53132 0.34020 0.06136 0.00259 0.00613 0.00198 1.10442 0.88508 0.19279 0.19979 0.23140 0.72924 0.47491 0.48171 0.54827 0.51485 0.24190 0.30660 0.37612 -0.32802 -0.12695 -0.04160 -0.01075 0.01018 0.01362 0.00877 0.01577 0.01080 1.10434 0.88495 0.21483 0.21387 0.20988 0.73722 0.51265 0.50565 0.49665 0.47883 0.27756 0.35098 0.32034 0.25310 -0.01783 0.01724 0.04404 0.01477 0.00927 0.00370 0.00878 0.01191 1.10433 0.88496 0.21550 0.21331 0.20992 0.73660 0.50975 0.50722 0.49837 0.47840 0.31371 0.32482 0.30961 0.19891 0.00502 0.00427 0.02060 0.01886 0.00456 0.00407 0.01623 0.00481 0.27218 0.48303 0.07977 0.00656 0.00518 0.01155 0.00513 0.27301 0.49282 0.10604 0.00101 0.00472 0.00531 0.01174 0.27290 0.48060 0.08154 -0.00800 0.00757 0.00778 0.00734 0.27290 0.49211 0.10342 -0.00447 0.00491 0.00506 0.01185 0.27204 0.48264 0.07624 -0.00555 0.00513 0.01145 0.00520 0.27356 0.48145 0.09062 0.00619 0.01180 0.00522 0.00566 1.10442 0.88508 0.22885 0.19638 0.19919 0.72866 0.54109 0.47768 0.48639 0.50880 0.38428 0.26071 0.26073 -0.37110 -0.01023 -0.07571 -0.07254 0.01518 0.00940 0.01183 0.00732 0.01534 1.10433 0.88496 0.21079 0.21491 0.21333 0.73650 0.49825 0.50766 0.51106 0.48400 0.32082 0.35581 0.27557 0.33530 0.01675 0.02987 0.00787 0.00956 0.01256 0.01072 0.00827 0.00726 1.10433 0.88491 0.21052 0.21498 0.21329 0.73525 0.49856 0.51171 0.50323 0.48943 0.32749 0.30215 0.34222 0.18250 0.02804 -0.00239 0.01823 0.01259 0.00507 0.00769 0.01366 0.00953 0.27254 0.48229 0.07656 0.00004 0.00696 0.01027 0.00496 0.27237 0.48087 0.07677 -0.01316 0.00706 0.00892 0.00634 0.27302 0.49387 0.10792 0.00753 0.01116 0.00503 0.00559 0.27344 0.48064 0.09343 0.01586 0.00492 0.00506 0.01244 0.27279 0.48921 0.10001 -0.01095 0.01101 0.00485 0.00593 0.27245 0.48080 0.08847 -0.02013 0.00708 0.00896 0.00619 0.27517 0.48720 0.14706 -0.00441 0.00484 0.01096 0.00620 0.27548 0.48684 0.11347 -0.02625 0.00739 0.00849 0.00638 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H C N N N B C H H H H C C C H H H H H H C C C H H H H H H H H -1.036812 0.209786 -0.370629 0.379019 -0.080734 -0.040391 0.435146 -0.386089 0.178808 0.185786 0.180253 -0.204354 0.161098 -0.652728 -0.583843 0.136593 0.105344 0.150270 0.114214 0.152864 0.125509 0.208245 -0.756180 -0.613019 0.146386 0.160828 0.095883 0.114210 0.127162 0.156180 0.072986 0.128209 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 13 14 15 22 23 24 C C N N N B C C C C C C C -0.827026 -0.370629 0.379019 -0.080734 -0.040391 0.230792 0.158759 0.234084 -0.260521 -0.191256 0.336454 -0.353084 -0.215468 -1.00000 170.219 -13.046 181.473 10.036 -6.425 176.884 154.336 -4.272 174.919 11.946 3.412 161.939 -40.0575 -9.8136 -0.0005 -0.0004 0.0001 11.6853 57.8511 69.0268 73.3019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.6559 65.2630 71.7738 90.9174 103.6523 124.6180 153.4959 189.8422 204.7642 224.5341 243.1709 263.1002 277.6089 299.1471 315.3433 323.6650 370.1920 404.9545 409.3255 455.8802 484.0914 650.5285 681.1594 734.9482 751.4851 784.8751 803.8995 822.5150 909.1955 923.6571 932.3412 936.4197 974.6356 979.0197 991.6795 1011.8088 1030.1232 1058.5676 1071.1162 1079.6165 1096.3551 1130.6200 1142.0717 1151.5928 1165.9738 1184.5699 1193.5730 1263.9974 1268.8562 1282.7094 1304.1726 1344.7420 1364.6780 1367.3380 1384.2792 1391.7695 1398.4678 1408.2749 1446.5672 1467.1775 1476.4974 1484.5652 1486.9303 1489.0078 1491.6825 1495.2392 1499.1059 1505.5095 1509.6520 1519.6447 1553.9689 2308.5670 2934.1196 2973.2635 2976.4440 2981.4848 2984.7586 2990.5952 3040.4505 3042.0481 3048.7811 3054.2274 3057.4392 3077.5000 3088.0262 3090.6621 3096.2814 3124.1943 3169.7562 3272.0437 2.8737 3.9582 3.4741 1.1100 2.1325 2.6619 2.9068 2.9292 1.4046 1.2742 1.1804 1.3626 1.7601 2.0317 2.6681 3.6673 2.5488 2.2237 2.4865 2.5138 2.9750 3.6966 4.3567 4.3573 2.7672 2.5918 1.7114 2.1524 1.9556 1.2195 1.5954 1.3661 1.3492 1.3878 1.2948 1.8377 3.4068 1.9993 2.9086 1.4483 2.1951 1.9539 2.1623 1.3142 1.9945 1.9146 1.8920 3.0352 2.3916 1.8269 3.9265 1.2908 1.2713 4.6959 1.2794 1.2859 1.2358 1.2272 1.3728 2.8307 1.0421 1.0432 1.0502 1.0398 1.0529 1.0484 1.0459 1.0480 1.0471 1.2496 5.2995 1.0775 1.0797 1.0715 1.0472 1.0449 1.0453 1.0537 1.0964 1.0933 1.0889 1.0348 1.0873 1.0976 1.0977 1.0953 1.0970 1.1058 1.1018 1.0984 0.0040 0.0099 0.0105 0.0054 0.0135 0.0244 0.0404 0.0622 0.0347 0.0378 0.0411 0.0556 0.0799 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