Gaussian 16 GINC-IRENE4465 PENASFRA h_xanthene_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 244.9989999999999 -1 1 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4/rA:41nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;s29;/rC:-1.0691,2.3648,-.0947;-2.2938,2.7601,-.6467;-3.3312,1.8549,-.8635;-3.1785,.503,-.5648;-1.9886,.0534,.0052;-1.0231,1.0213,.2524;-2.4218,3.797,-.9432;-4.263,2.198,-1.3017;-3.9816,-.1895,-.7875;-1.6558,-1.407,.3466;.1847,.5918,.8162;-2.5536,-2.3922,-.402;-2.304,-3.4221,-.1347;-3.5987,-2.2385,-.1262;-2.4617,-2.2785,-1.485;-1.8263,-1.6242,1.8676;-2.868,-1.4503,2.1489;-1.5564,-2.6492,2.1386;-1.201,-.9363,2.4403;-.181,-1.611,-.0106;.6595,-.5368,.2574;.4064,-2.7375,-.5764;1.9999,-.5319,-.0926;1.7713,-2.771,-.8638;-.1975,-3.6067,-.8077;2.582,-1.6632,-.64;2.2047,-3.6651,-1.2947;3.629,-1.6878,-.9153;.2664,3.2775,.0386;2.6817,.7552,.1084;3.212,.9046,1.4954;3.9835,.1528,1.6588;3.6203,1.9086,1.6001;2.3862,.7701,2.19;3.7087,1.0659,-.9188;4.006,2.1049,-.7875;4.5705,.4132,-.7904;3.2672,.9305,-1.9038;.676,3.3342,1.1947;.0947,4.3974,-.4164;1.1646,2.7384,-.6561; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_xanthene_hydride.log nprocshared=128 mem=30GB chk=h_xanthene_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 h_xanthene_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 41 31 35 32 33 34 36 37 38 1.4003 1.3883 1.6231 1.3937 1.086 1.3929 1.0853 1.3939 1.0836 1.3892 1.5362 1.4004 1.5288 1.5459 1.531 1.346 1.0929 1.0917 1.0929 1.093 1.094 1.0918 1.39 1.3907 1.3853 1.3953 1.0834 1.385 1.4704 1.3908 1.0831 1.0829 1.2278 1.2209 1.257 1.4924 1.4853 1.0895 1.0889 1.0874 1.0886 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 40 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 41 40 41 41 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 113.6221 126.3885 119.76 121.9337 118.7008 119.3335 121.0225 119.7685 119.1791 119.6271 119.6632 120.7066 116.1864 125.6212 118.178 127.35 115.2127 117.2166 112.1243 109.1666 106.4716 109.0512 111.4441 108.4842 113.218 110.6993 110.3525 111.6401 106.829 108.7363 108.4314 109.6297 110.3733 111.368 108.6908 108.0988 108.6093 115.7522 127.5669 116.6794 120.9821 116.3088 122.6228 121.0898 120.0881 118.8209 120.2371 114.6605 125.0408 121.1959 119.5518 119.2303 117.9821 121.6945 120.3017 112.1932 111.6824 107.5438 110.8246 107.5676 106.7319 112.2972 114.1533 112.0938 108.7795 108.3496 108.1493 110.8744 110.8911 109.7139 107.7634 109.8986 108.6339 109.9825 109.8095 110.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 41 39 40 41 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 -2.3836 179.6874 172.0552 -5.8738 5.9942 -179.5981 -168.85 5.5578 124.8351 -0.2917 -117.0753 -61.0353 173.8379 57.0543 -1.4714 -179.4653 176.4449 -1.549 2.3625 -176.991 -179.632 1.0145 0.7116 -177.8754 -179.9418 1.4713 -5.2532 -179.5636 173.4437 -0.8666 18.7505 -102.2032 140.8742 -159.8109 79.2353 -37.6872 -131.5455 43.4571 -179.4282 -61.3764 59.2849 -58.4078 59.644 -179.6948 61.3279 179.3797 -59.9591 62.4974 -177.8071 -57.0878 -60.3126 59.383 -179.8978 178.1365 -62.1679 58.5513 37.6364 -141.9097 160.1894 -19.3566 -79.7399 100.7141 -44.174 132.5345 1.036 -175.4605 -179.3667 4.1368 179.1326 -0.4785 -0.4098 179.979 178.2341 -4.4771 -5.1164 172.1724 -2.366 179.3527 177.25 -1.0313 2.1477 -179.5441 -174.8425 3.4656 86.6586 -144.3344 -96.2025 32.8046 1.474 -176.8587 179.7607 1.4281 64.4859 -174.897 -56.0333 -65.5865 55.0306 173.8943 169.2689 -70.8907 50.3501 -61.6218 58.2186 179.4594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00413 0.00433 0.00467 0.00544 0.00866 0.01305 0.01356 0.01553 0.01639 0.01806 0.01939 0.02049 0.02113 0.02149 0.02166 0.02176 0.02183 0.02191 0.02215 0.02246 0.02382 0.02535 0.02704 0.03045 0.05131 0.05397 0.05496 0.05544 0.05573 0.05644 0.05864 0.06887 0.06966 0.07324 0.07491 0.07515 0.07936 0.08505 0.13234 0.14971 0.15368 0.15768 0.15928 0.15988 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16016 0.16052 0.16064 0.16121 0.16326 0.17088 0.17250 0.17880 0.20892 0.20936 0.21953 0.22143 0.22190 0.22260 0.22618 0.23181 0.23394 0.23567 0.23786 0.24733 0.24956 0.25653 0.28003 0.28203 0.29521 0.29845 0.33404 0.33549 0.34350 0.34471 0.34479 0.34505 0.34566 0.34611 0.34632 0.34915 0.34933 0.35001 0.35039 0.35252 0.35345 0.35396 0.35522 0.35573 0.35628 0.35763 0.36556 0.38792 0.40245 0.42482 0.42581 0.44431 0.45389 0.45664 0.46580 0.46676 0.46899 0.47377 0.47593 0.49351 0.52657 0.57311 0.93719 -1.03927559e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.64647 2.64596 3.06927 2.63252 2.05344 2.62450 2.05272 2.63730 2.04799 2.63264 2.88535 2.61854 2.89238 2.92438 2.88346 2.56605 2.06487 2.06370 2.06600 2.06770 2.06916 2.06410 2.62954 2.63887 2.67191 2.61605 2.04591 2.64273 2.64934 2.62913 2.04998 2.04505 2.33404 2.33154 2.32851 2.75671 2.73217 2.08545 2.06277 2.05195 2.06340 2.08812 2.06369 1.99119 2.14633 2.14565 2.14489 2.05703 2.08120 2.09791 2.09718 2.08805 2.09055 2.08901 2.10356 2.05201 2.16585 2.06251 2.18864 2.02461 2.06982 1.95914 1.88860 1.88153 1.89303 1.95583 1.88323 2.06343 1.93393 1.92831 1.94801 1.86079 1.89624 1.89390 1.92091 1.92465 1.93659 1.90084 1.88785 1.89211 2.04421 2.16445 2.07383 2.10271 2.04529 2.13506 2.09622 2.10091 2.08605 2.04014 2.10646 2.13498 2.10363 2.09503 2.08450 2.11706 2.09035 2.07571 1.92459 1.90475 1.93415 1.90547 1.87895 1.91567 2.05526 2.03781 1.95927 1.94357 1.89514 1.93453 1.89196 1.91978 1.87697 1.89129 1.98011 1.92891 1.88156 1.88453 1.89465 -0.00434 -3.13368 -3.14040 0.01345 -0.03720 3.12095 3.09886 -0.02617 2.10388 0.01092 -2.10061 -1.03169 -3.12466 1.04700 0.02631 -3.12411 -3.12770 0.00507 -0.00856 3.12078 -3.14138 -0.01204 -0.02904 3.03037 3.12491 -0.09887 0.05448 -3.10407 -3.00992 0.11472 0.40194 -1.68644 2.56423 -2.82230 1.37251 -0.66001 -2.62648 0.53049 -3.10295 -1.04457 1.06441 -1.01716 1.04123 -3.13298 1.05995 3.11834 -1.05587 1.08074 -3.10494 -1.00821 -1.04874 1.04877 -3.13769 3.11216 -1.07352 1.02320 0.64144 -2.54073 2.80573 -0.37644 -1.39459 1.70643 -0.55215 2.57252 -0.07983 3.07958 3.10016 -0.02362 -3.07820 0.06050 0.02217 -3.12232 -3.12239 -0.04028 0.00194 3.08405 0.00061 3.13418 -3.13811 -0.00454 0.02156 -3.13321 -3.05950 0.06892 0.96077 -2.91150 -2.24361 0.16731 -0.02324 3.13142 3.12633 -0.00219 1.22116 -2.98021 -0.92212 -1.22087 0.86095 2.91904 2.93884 -1.25548 0.87714 -0.89481 1.19406 -2.95651 0.00000 -0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00000 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 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 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-0.00014 -0.00017 -0.00028 -0.00022 -0.00022 0.00012 0.00018 0.00018 0.00002 -0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00000 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00005 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00007 -0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00005 0.00003 -0.00001 0.00000 -0.00007 -0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00016 0.00007 -0.00007 0.00004 -0.00002 0.00014 0.00010 0.00006 0.00005 0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00009 0.00004 0.00001 0.00002 0.00001 -0.00006 -0.00002 0.00003 -0.00005 0.00008 0.00001 -0.00001 -0.00005 -0.00006 -0.00010 -0.00017 -0.00016 -0.00034 -0.00011 -0.00010 -0.00028 -0.00003 0.00002 0.00004 0.00010 0.00001 0.00002 -0.00004 -0.00004 0.00000 0.00005 0.00000 0.00004 -0.00001 0.00003 -0.00005 -0.00001 -0.00007 -0.00013 -0.00014 -0.00003 -0.00009 -0.00009 0.00014 0.00010 -0.00029 -0.00026 -0.00025 -0.00022 -0.00019 -0.00018 -0.00026 -0.00023 -0.00022 0.00001 -0.00001 0.00001 -0.00008 -0.00009 -0.00007 0.00001 -0.00000 0.00001 0.00012 0.00016 0.00013 0.00017 0.00009 0.00013 -0.00008 -0.00007 -0.00002 -0.00004 -0.00006 -0.00008 0.00003 0.00004 0.00007 0.00008 0.00001 0.00004 0.00003 0.00006 -0.00001 0.00001 -0.00002 -0.00000 0.00004 0.00006 0.00000 0.00003 0.00014 0.00044 0.00017 0.00048 -0.00004 -0.00007 -0.00006 -0.00009 0.00053 0.00058 0.00046 0.00023 0.00028 0.00017 -0.00039 -0.00034 -0.00035 -0.00009 -0.00004 -0.00005 2.64649 2.64593 3.06922 2.63249 2.05344 2.62452 2.05272 2.63728 2.04799 2.63267 2.88536 2.61856 2.89237 2.92439 2.88341 2.56605 2.06488 2.06370 2.06601 2.06770 2.06916 2.06410 2.62954 2.63887 2.67192 2.61604 2.04592 2.64272 2.64932 2.62914 2.04998 2.04506 2.33406 2.33154 2.32858 2.75668 2.73214 2.08545 2.06279 2.05194 2.06343 2.08813 2.06368 1.99121 2.14632 2.14564 2.14489 2.05701 2.08122 2.09791 2.09720 2.08804 2.09056 2.08901 2.10355 2.05202 2.16590 2.06246 2.18862 2.02463 2.06982 1.95919 1.88863 1.88152 1.89303 1.95575 1.88323 2.06339 1.93391 1.92831 1.94802 1.86083 1.89622 1.89390 1.92090 1.92465 1.93662 1.90083 1.88784 1.89211 2.04420 2.16444 2.07385 2.10270 2.04533 2.13503 2.09622 2.10089 2.08608 2.04015 2.10646 2.13497 2.10362 2.09502 2.08453 2.11706 2.09030 2.07575 1.92442 1.90482 1.93408 1.90551 1.87893 1.91581 2.05535 2.03787 1.95932 1.94358 1.89515 1.93451 1.89199 1.91983 1.87687 1.89133 1.98012 1.92893 1.88157 1.88447 1.89462 -0.00431 -3.13372 -3.14032 0.01346 -0.03721 3.12090 3.09880 -0.02627 2.10372 0.01076 -2.10095 -1.03180 -3.12475 1.04672 0.02628 -3.12408 -3.12766 0.00517 -0.00855 3.12079 -3.14142 -0.01208 -0.02903 3.03042 3.12491 -0.09882 0.05447 -3.10404 -3.00998 0.11471 0.40186 -1.68657 2.56408 -2.82233 1.37242 -0.66011 -2.62634 0.53059 -3.10324 -1.04483 1.06416 -1.01737 1.04104 -3.13316 1.05969 3.11810 -1.05609 1.08075 -3.10494 -1.00820 -1.04881 1.04868 -3.13777 3.11217 -1.07352 1.02322 0.64156 -2.54057 2.80586 -0.37627 -1.39449 1.70656 -0.55223 2.57245 -0.07985 3.07954 3.10010 -0.02369 -3.07817 0.06054 0.02224 -3.12224 -3.12238 -0.04024 0.00197 3.08411 0.00061 3.13419 -3.13813 -0.00455 0.02160 -3.13315 -3.05949 0.06895 0.96091 -2.91106 -2.24344 0.16779 -0.02328 3.13135 3.12627 -0.00228 1.22168 -2.97963 -0.92166 -1.22064 0.86123 2.91921 2.93845 -1.25582 0.87679 -0.89489 1.19402 -2.95656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001513 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.224185e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 41 31 35 32 33 34 36 37 38 1.4004 1.4002 1.6242 1.3931 1.0866 1.3888 1.0863 1.3956 1.0837 1.3931 1.5269 1.3857 1.5306 1.5475 1.5259 1.3579 1.0927 1.0921 1.0933 1.0942 1.095 1.0923 1.3915 1.3964 1.4139 1.3844 1.0826 1.3985 1.402 1.3913 1.0848 1.0822 1.2351 1.2338 1.2322 1.4588 1.4458 1.1036 1.0916 1.0858 1.0919 1.105 1.0921 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 40 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 41 40 41 41 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 114.0866 122.9758 122.9367 122.8932 117.8591 119.244 120.2016 120.1598 119.6367 119.78 119.6913 120.525 117.5715 124.0942 118.1732 125.3999 116.0017 118.5919 112.2504 108.2087 107.8036 108.4625 112.0608 107.9012 118.2257 110.8061 110.4838 111.6126 106.6157 108.6465 108.5126 110.0601 110.2746 110.9583 108.9098 108.1656 108.4098 117.1246 124.014 118.8216 120.4764 117.1865 122.3297 120.1043 120.3734 119.5221 116.8914 120.6912 122.3254 120.529 120.0362 119.4333 121.2986 119.768 118.9293 110.2707 109.134 110.8186 109.1754 107.6559 109.7598 117.7574 116.7579 112.2579 111.3582 108.5834 110.8402 108.401 109.9951 107.5423 108.3632 113.4519 110.5187 107.8054 107.9754 108.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 41 39 40 41 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 -0.2485 -179.5464 -179.9316 0.7706 -2.1317 178.8172 177.5515 -1.4996 120.5437 0.6257 -120.356 -59.1116 -179.0296 59.9888 1.5073 -178.9981 -179.2041 0.2905 -0.4907 178.8073 -179.988 -0.6899 -1.6637 173.6274 179.0442 -5.6647 3.1212 -177.8501 -172.4558 6.5729 23.0293 -96.6259 146.9193 -161.7059 78.639 -37.8159 -150.486 30.3949 -177.7859 -59.8492 60.9863 -58.2788 59.6578 -179.5066 60.7308 178.6675 -60.497 61.922 -177.8998 -57.7663 -60.0883 60.0899 -179.7766 178.3136 -61.5082 58.6253 36.7516 -145.5734 160.7562 -21.5687 -79.9039 97.7712 -31.6357 147.3946 -4.5736 176.4472 177.6259 -1.3533 -176.3678 3.4663 1.2704 -178.8955 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 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 6 No pseudopotential on this center. 21 6 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 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 5 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential 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1S|2S|3S|4S|5PX|5PY|5PZ|35 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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10460 0.88464 0.23422 0.23295 0.15270 0.76603 0.53981 0.53608 0.39525 0.50003 0.19244 0.15406 0.30559 -0.11987 -0.03987 -0.23979 -0.04427 0.00504 0.00944 0.00965 0.02315 0.01201 1.10444 0.88470 0.23208 0.22832 0.17494 0.75516 0.52219 0.51874 0.43987 0.45925 0.18662 0.25016 0.37224 -0.13770 0.03936 0.16116 0.02505 0.00504 0.00970 0.00537 0.02082 0.01907 1.10439 0.88472 0.22442 0.23791 0.17737 0.75170 0.50914 0.53064 0.44537 0.43557 0.25116 0.15972 0.37740 0.36218 0.08926 0.13792 0.03601 0.00383 0.00538 0.01247 0.02045 0.01732 1.10436 0.88473 0.22475 0.23476 0.18241 0.74887 0.51038 0.52396 0.45556 0.45873 0.22343 0.20214 0.38288 -0.14986 0.06338 0.12671 0.05221 0.00527 0.00749 0.00898 0.01521 0.02172 1.10438 0.88476 0.23263 0.22059 0.18504 0.75044 0.52328 0.51080 0.46220 0.37850 0.20846 0.15508 0.34307 -0.33659 -0.08987 -0.05343 -0.02391 0.00665 0.01084 0.01037 0.01770 0.02238 1.10459 0.88456 0.18325 0.25120 0.18478 0.75990 0.45199 0.54973 0.46459 0.45570 0.05758 0.15750 0.35510 0.00114 0.01570 -0.00653 0.11430 0.00877 0.01931 0.01372 0.03704 0.03617 0.27403 0.49121 0.06275 -0.04739 0.00456 0.01380 0.00580 0.27347 0.50138 0.05319 -0.04754 0.01242 0.00508 0.00704 0.27421 0.49684 0.07794 -0.00744 0.00953 0.00943 0.00681 1.10445 0.88498 0.20528 0.20850 0.20548 0.72661 0.50411 0.50996 0.51128 0.52765 0.25857 0.27482 0.28804 -0.36406 0.11649 0.15110 -0.04043 0.02065 0.01431 0.01470 0.01993 0.01441 1.08448 0.90861 0.30644 0.31394 0.35406 0.98857 0.66560 0.67728 0.73964 0.85681 0.44534 0.44426 0.58571 -0.11398 -0.09995 -0.08125 -0.07924 0.00205 0.00285 0.00312 0.00541 0.00232 1.10427 0.88494 0.21508 0.21354 0.21715 0.73406 0.50808 0.50588 0.51213 0.48628 0.31660 0.30115 0.32889 0.12019 -0.03843 -0.03217 0.00913 0.01503 0.00505 0.00497 0.01369 0.00640 0.27303 0.48155 0.07429 -0.00157 0.00559 0.01164 0.00540 0.27285 0.47884 0.06961 -0.00549 0.01191 0.00527 0.00553 0.27166 0.47421 0.03897 0.00276 0.00454 0.00454 0.01260 1.10433 0.88483 0.21859 0.21794 0.20473 0.73876 0.51394 0.51258 0.49138 0.47288 0.34773 0.34035 0.23326 0.30215 0.05170 0.04243 0.05413 0.01065 0.00911 0.00888 0.00995 0.00644 0.27191 0.48123 0.05469 -0.00398 0.01174 0.00512 0.00504 0.27211 0.48357 0.06027 -0.00305 0.00553 0.01142 0.00487 0.27183 0.47228 0.04376 -0.00557 0.00783 0.00857 0.00595 1.10440 0.88473 0.22225 0.23050 0.18405 0.75327 0.51582 0.52051 0.45813 0.37570 0.18970 0.18326 0.33566 -0.25736 -0.16628 -0.23376 0.00901 0.00743 0.01083 0.01087 0.01739 0.02205 1.10451 0.88467 0.23555 0.20184 0.18771 0.75695 0.53158 0.48135 0.47171 0.43049 0.16208 0.04179 0.31683 0.09140 0.02225 -0.04284 0.08613 0.01144 0.01472 0.02162 0.03778 0.03177 1.10435 0.88471 0.23469 0.22446 0.18394 0.74849 0.52398 0.51060 0.45754 0.46496 0.19029 0.23612 0.36952 -0.12823 0.14364 0.10182 0.06907 0.00623 0.00967 0.00670 0.01502 0.02101 1.10447 0.88479 0.22563 0.21763 0.18524 0.75819 0.52033 0.51012 0.46437 0.37214 0.11538 0.08197 0.35839 0.24052 -0.01558 0.23868 -0.13751 0.00803 0.01380 0.01449 0.03461 0.02469 1.10438 0.88473 0.23677 0.22444 0.17952 0.75144 0.52805 0.51117 0.44917 0.42915 0.17350 0.24945 0.36432 0.25276 0.13152 -0.00531 0.03659 0.00400 0.01250 0.00689 0.01805 0.01892 0.27380 0.49493 0.07072 -0.00098 0.00867 0.01063 0.00656 1.10434 0.88472 0.22848 0.22769 0.18780 0.74754 0.51620 0.51460 0.46504 0.45500 0.26050 0.18332 0.38603 -0.12506 0.12242 -0.15855 0.03358 0.00565 0.00518 0.01090 0.02021 0.01398 0.27316 0.49927 0.04037 -0.06278 0.00560 0.01183 0.00731 0.27393 0.48952 0.05976 -0.01189 0.01436 0.00466 0.00696 1.13181 0.85523 0.16815 0.16274 0.16725 0.59255 0.37409 0.35901 0.37580 0.29271 0.20266 0.20569 0.24242 0.05851 0.00091 0.00670 0.03718 0.01498 0.01379 0.00421 0.01165 0.01853 1.09531 0.89605 0.24977 0.27764 0.26684 0.83820 0.58169 0.62859 0.61287 0.69423 0.34841 0.44301 0.42774 -0.36182 -0.09933 -0.07483 -0.05254 0.00843 0.00609 0.00524 0.00751 0.00765 1.10436 0.88489 0.23564 0.21276 0.18816 0.73816 0.54851 0.50782 0.46686 0.50257 0.38984 0.28283 0.19613 0.09600 0.00267 0.01802 -0.00668 0.01856 0.01117 0.01745 0.00770 0.00967 0.27228 0.49116 0.08367 -0.00788 0.00632 0.00637 0.00780 0.27372 0.48563 0.06474 -0.01164 0.00719 0.01094 0.00343 0.27046 0.44456 0.04534 0.05407 0.01551 0.00532 0.00400 1.10436 0.88492 0.19327 0.22496 0.21837 0.73822 0.47622 0.52850 0.51712 0.48293 0.19549 0.36652 0.31333 0.05566 -0.02099 0.03621 -0.01700 0.01471 0.01496 0.00635 0.01330 0.01829 0.27348 0.48032 0.05574 -0.00202 0.00491 0.01181 0.00474 0.27189 0.48542 0.08074 0.00272 0.00650 0.00782 0.00638 0.27350 0.47855 0.06536 0.00121 0.00336 0.00600 0.01221 0.25746 0.53989 0.34435 0.02361 0.00308 0.00241 0.00649 0.25924 0.54528 0.34902 -0.04564 0.00283 0.00635 0.00278 0.25754 0.53646 0.32626 0.02447 0.00538 0.00243 0.00425 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 33 34 35 36 37 38 39 40 41 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H H H H 0.386092 -0.276564 -0.774327 -0.288081 0.476635 -0.100056 0.195248 0.194975 0.132688 -0.156866 -0.012074 -0.431909 0.150074 0.161473 0.190728 -0.776758 0.174247 0.165275 0.195344 0.621844 -0.081325 -0.378589 -0.220376 -0.562011 0.135664 -0.089552 0.225223 0.162705 -0.296590 0.193251 -0.433079 0.140270 0.165983 0.160745 -0.365704 0.171014 0.138533 0.159800 -0.177297 -0.119858 -0.156795 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.274091 -0.268571 -0.250434 -0.232968 -0.219632 0.067463 0.074820 0.081151 0.085817 0.091976 1.223536 0.756196 1.341187 1.242766 1.471441 0.124050 0.128083 0.119099 0.131734 0.150825 8.116952783889D+02 1.5806 -13.4452 -0.4498 13.5453 -126.0306 -179.7203 -132.9786 5.6719 -0.8616 -2.4676 20.2126 -33.4771 13.2646 5.6719 -0.8616 -2.4676 49.0173 -248.2236 23.9590 5.8168 -17.1609 -3.9750 9.6369 -20.2938 -14.1975 6.3776 -4043.9890 -3988.6534 -613.0632 236.6052 -0.1348 207.3458 -125.0332 6.9442 -101.3179 -1214.9953 -810.5352 -675.1841 -24.7841 5.7773 73.3407 0 -815.3001273 5.522E-9 1.057E-5 15.0275401,-24.8894241,9.8618841,4.2168929,-0.6405922,-1.834574 C01 [X(C17H21B1N1O1)] 0.6254047 -5.3218202 -0.280913 0.000021620 -0.000030138 0.000018038 -0.000013140 -0.000002636 0.000002524 0.000001690 0.000025785 0.000019259 0.000008182 -0.000006792 0.000012851 -0.000028447 -0.000000010 -0.000002780 0.000007226 0.000026776 0.000003750 0.000000920 0.000005150 0.000019389 -0.000001309 0.000003014 0.000014227 -0.000000601 0.000008452 0.000009606 0.000007574 0.000004580 -0.000000309 -0.000004313 -0.000003781 0.000002491 0.000006605 -0.000000268 0.000005650 0.000009419 -0.000003896 -0.000004857 0.000003769 -0.000002013 0.000003805 -0.000006495 0.000003119 -0.000001518 0.000009385 -0.000003801 0.000003570 0.000005117 -0.000003608 0.000003716 0.000004116 -0.000005330 -0.000001441 0.000003927 -0.000006342 0.000003102 -0.000014494 -0.000002950 0.000001102 -0.000006655 0.000007582 -0.000003462 0.000004195 0.000002268 -0.000006928 0.000001075 -0.000002191 -0.000027049 -0.000012207 -0.000003473 -0.000009560 -0.000016098 -0.000000371 -0.000008790 -0.000004611 0.000002238 -0.000009826 -0.000008019 0.000000714 -0.000015847 -0.000001576 0.000004595 -0.000007422 -0.000020656 0.000020880 0.000007688 0.000008923 -0.000009744 0.000014094 0.000002614 -0.000009403 0.000001136 0.000008275 -0.000005012 -0.000012447 0.000001191 0.000010253 -0.000004755 0.000017268 0.000004636 -0.000008293 -0.000021837 0.000001571 -0.000006038 0.000004335 0.000009060 -0.000017137 0.000000959 -0.000005691 -0.000013800 0.000000265 0.000008559 -0.000009229 0.000000543 -0.000017116 0.000011648 0.000000611 0.000001732 0.000014679 0.000020653 -0.000026398 -0.000000838 244.9989999999999 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4/rA:41nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;s29;/rC:-1.2306,2.4523,-.0365;-2.5333,2.7828,-.4302;-3.5129,1.8253,-.6837;-3.2295,.4756,-.52;-1.9556,.0795,-.1102;-1.002,1.0763,.0848;-2.7758,3.8351,-.5507;-4.5053,2.1309,-1.0026;-4.0034,-.2612,-.7008;-1.576,-1.3587,.2347;.2822,.7035,.448;-2.5073,-2.3781,-.4256;-2.239,-3.3959,-.1323;-3.538,-2.2209,-.1005;-2.4728,-2.3079,-1.5161;-1.6721,-1.5293,1.7698;-2.7,-1.3574,2.1029;-1.37,-2.5414,2.0586;-1.0238,-.816,2.2835;-.1196,-1.5666,-.1701;.7495,-.4957,.0151;.3898,-2.7693,-.6641;2.1345,-.5909,-.2528;1.7417,-2.8912,-.9362;-.2669,-3.613,-.8346;2.6052,-1.8218,-.7209;2.1373,-3.8282,-1.3134;3.6587,-1.9486,-.9334;-.0874,3.567,.2611;2.9676,.5288,-.1198;2.9681,1.227,1.161;3.4475,.6211,1.9489;3.5306,2.156,1.0506;1.9573,1.4898,1.4581;4.2933,.4249,-.6874;4.7433,1.4197,-.6948;4.9637,-.245,-.1191;4.2413,.0708,-1.7191;.3169,3.4655,1.4237;-.5665,4.6919,.0954;.8802,3.4122,-.4859; Gaussian 16 GINC-IRENE4465 PENASFRA h_xanthene_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.9989999999999 AuxInfo=1/0/N:12,16,31,35,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4/rA:41nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4NCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s30;s31;s31;s31;s30;s35;s35;s35;s29;s29;s29;/rC:-1.2306,2.4523,-.0365;-2.5333,2.7828,-.4302;-3.5129,1.8253,-.6837;-3.2295,.4756,-.52;-1.9556,.0795,-.1102;-1.002,1.0763,.0848;-2.7758,3.8351,-.5507;-4.5053,2.1309,-1.0026;-4.0034,-.2612,-.7008;-1.576,-1.3587,.2347;.2822,.7035,.448;-2.5073,-2.3781,-.4256;-2.239,-3.3959,-.1323;-3.538,-2.2209,-.1005;-2.4728,-2.3079,-1.5161;-1.6721,-1.5293,1.7698;-2.7,-1.3574,2.1029;-1.37,-2.5414,2.0586;-1.0238,-.816,2.2835;-.1196,-1.5666,-.1701;.7495,-.4957,.0151;.3898,-2.7693,-.6641;2.1345,-.5909,-.2528;1.7417,-2.8912,-.9362;-.2669,-3.613,-.8346;2.6052,-1.8218,-.7209;2.1373,-3.8282,-1.3134;3.6587,-1.9486,-.9334;-.0874,3.567,.2611;2.9676,.5288,-.1198;2.9681,1.227,1.161;3.4475,.6211,1.9489;3.5306,2.156,1.0506;1.9573,1.4898,1.4581;4.2933,.4249,-.6874;4.7433,1.4197,-.6948;4.9637,-.245,-.1191;4.2413,.0708,-1.7191;.3169,3.4655,1.4237;-.5665,4.6919,.0954;.8802,3.4122,-.4859; h_xanthene_hydride 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 41 31 35 32 33 34 36 37 38 1.4004 1.4002 1.6242 1.3931 1.0866 1.3888 1.0863 1.3956 1.0837 1.3931 1.5269 1.3857 1.5306 1.5475 1.5259 1.3579 1.0927 1.0921 1.0933 1.0942 1.095 1.0923 1.3915 1.3964 1.4139 1.3844 1.0826 1.3985 1.402 1.3913 1.0848 1.0822 1.2351 1.2338 1.2322 1.4588 1.4458 1.1036 1.0916 1.0858 1.0919 1.105 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 40 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 41 40 41 41 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 114.0866 122.9758 122.9367 122.8932 117.8591 119.244 120.2016 120.1598 119.6367 119.78 119.6913 120.525 117.5715 124.0942 118.1732 125.3999 116.0017 118.5919 112.2504 108.2087 107.8036 108.4625 112.0608 107.9012 118.2257 110.8061 110.4838 111.6126 106.6157 108.6465 108.5126 110.0601 110.2746 110.9583 108.9098 108.1656 108.4098 117.1246 124.014 118.8216 120.4764 117.1865 122.3297 120.1043 120.3734 119.5221 116.8914 120.6912 122.3254 120.529 120.0362 119.4333 121.2986 119.768 118.9293 110.2707 109.134 110.8186 109.1754 107.6559 109.7598 117.7574 116.7579 112.2579 111.3582 108.5834 110.8402 108.401 109.9951 107.5423 108.3632 113.4519 110.5187 107.8054 107.9754 108.5552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 41 39 40 41 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 -0.2485 -179.5464 -179.9316 0.7706 -2.1317 178.8172 177.5515 -1.4996 120.5437 0.6257 -120.356 -59.1116 -179.0296 59.9888 1.5073 -178.9981 -179.2041 0.2905 -0.4907 178.8073 -179.988 -0.6899 -1.6637 173.6274 179.0442 -5.6647 3.1212 -177.8501 -172.4558 6.5729 23.0293 -96.6259 146.9193 -161.7059 78.639 -37.8159 -150.486 30.3949 -177.7859 -59.8492 60.9863 -58.2788 59.6578 -179.5066 60.7308 178.6675 -60.497 61.922 -177.8998 -57.7663 -60.0883 60.0899 -179.7766 178.3136 -61.5082 58.6253 36.7516 -145.5734 160.7562 -21.5687 -79.9039 97.7712 -31.6357 147.3946 -4.5736 176.4472 177.6259 -1.3533 -176.3678 3.4663 1.2704 -178.8955 -178.8997 -2.3078 0.1112 176.7032 0.0352 179.5753 -179.8003 -0.2603 1.2354 -179.5196 -175.2963 3.9487 55.0479 -166.8167 -128.5494 9.5861 -1.3315 179.4173 179.1257 -0.1255 69.9672 -170.7534 -52.8335 -69.9507 49.3286 167.2486 168.3833 -71.9335 50.2564 -51.2687 68.4146 -169.3955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00323 0.00383 0.00460 0.00517 0.00563 0.00832 0.01215 0.01285 0.01451 0.01584 0.01669 0.01759 0.01834 0.01944 0.01965 0.02101 0.02212 0.02304 0.02429 0.02513 0.02762 0.02841 0.02970 0.03031 0.03386 0.04521 0.04572 0.04603 0.04746 0.04807 0.04934 0.05218 0.05401 0.06178 0.06212 0.06275 0.06321 0.07484 0.08392 0.10587 0.11018 0.11274 0.11737 0.11888 0.12162 0.12257 0.12334 0.12492 0.12695 0.13170 0.13286 0.13509 0.13591 0.13886 0.14738 0.15047 0.16009 0.16408 0.16840 0.17186 0.17455 0.17810 0.17965 0.18185 0.18604 0.18794 0.18968 0.19138 0.19437 0.19993 0.20058 0.20321 0.21247 0.22089 0.22719 0.24201 0.25141 0.25871 0.27453 0.28391 0.29466 0.30422 0.30717 0.30970 0.33311 0.33455 0.33765 0.33938 0.33951 0.34098 0.34210 0.34305 0.34401 0.34489 0.34637 0.35035 0.35446 0.35573 0.35748 0.36203 0.36410 0.37005 0.37271 0.37676 0.38873 0.39194 0.40994 0.42734 0.45209 0.46293 0.46965 0.47353 0.49502 0.50488 0.52553 0.59751 1.28138 Angle between quadratic step and forces= 72.49 degrees. 1 2 0.00037525 0.00000011 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.64647 2.64596 3.06927 2.63252 2.05344 2.62450 2.05272 2.63730 2.04799 2.63264 2.88535 2.61854 2.89238 2.92438 2.88346 2.56605 2.06487 2.06370 2.06600 2.06770 2.06916 2.06410 2.62954 2.63887 2.67191 2.61605 2.04591 2.64273 2.64934 2.62913 2.04998 2.04505 2.33404 2.33154 2.32851 2.75671 2.73217 2.08545 2.06277 2.05195 2.06340 2.08812 2.06369 1.99119 2.14633 2.14565 2.14489 2.05703 2.08120 2.09791 2.09718 2.08805 2.09055 2.08901 2.10356 2.05201 2.16585 2.06251 2.18864 2.02461 2.06982 1.95914 1.88860 1.88153 1.89303 1.95583 1.88323 2.06343 1.93393 1.92831 1.94801 1.86079 1.89624 1.89390 1.92091 1.92465 1.93659 1.90084 1.88785 1.89211 2.04421 2.16445 2.07383 2.10271 2.04529 2.13506 2.09622 2.10091 2.08605 2.04014 2.10646 2.13498 2.10363 2.09503 2.08450 2.11706 2.09035 2.07571 1.92459 1.90475 1.93415 1.90547 1.87895 1.91567 2.05526 2.03781 1.95927 1.94357 1.89514 1.93453 1.89196 1.91978 1.87697 1.89129 1.98011 1.92891 1.88156 1.88453 1.89465 -0.00434 -3.13368 -3.14040 0.01345 -0.03720 3.12095 3.09886 -0.02617 2.10388 0.01092 -2.10061 -1.03169 -3.12466 1.04700 0.02631 -3.12411 -3.12770 0.00507 -0.00856 3.12078 -3.14138 -0.01204 -0.02904 3.03037 3.12491 -0.09887 0.05448 -3.10407 -3.00992 0.11472 0.40194 -1.68644 2.56423 -2.82230 1.37251 -0.66001 -2.62648 0.53049 -3.10295 -1.04457 1.06441 -1.01716 1.04123 -3.13298 1.05995 3.11834 -1.05587 1.08074 -3.10494 -1.00821 -1.04874 1.04877 -3.13769 3.11216 -1.07352 1.02320 0.64144 -2.54073 2.80573 -0.37644 -1.39459 1.70643 -0.55215 2.57252 -0.07983 3.07958 3.10016 -0.02362 -3.07820 0.06050 0.02217 -3.12232 -3.12239 -0.04028 0.00194 3.08405 0.00061 3.13418 -3.13811 -0.00454 0.02156 -3.13321 -3.05950 0.06892 0.96077 -2.91150 -2.24361 0.16731 -0.02324 3.13142 3.12633 -0.00219 1.22116 -2.98021 -0.92212 -1.22087 0.86095 2.91904 2.93884 -1.25548 0.87714 -0.89481 1.19406 -2.95651 0.00000 -0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00000 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 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -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 0.00004 -0.00009 -0.00005 -0.00005 0.00001 0.00006 -0.00000 -0.00004 -0.00000 0.00005 0.00002 0.00002 -0.00002 0.00002 -0.00005 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00011 -0.00006 -0.00006 -0.00001 0.00003 -0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 -0.00001 0.00002 -0.00001 0.00007 0.00004 -0.00001 -0.00001 -0.00008 0.00000 -0.00008 -0.00003 0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00005 0.00007 -0.00002 -0.00000 -0.00003 0.00004 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00008 0.00006 -0.00018 0.00009 -0.00011 0.00009 -0.00002 0.00014 0.00019 0.00010 0.00007 0.00001 0.00004 -0.00000 0.00000 0.00008 -0.00013 0.00004 0.00003 0.00002 0.00002 -0.00009 -0.00003 0.00004 -0.00003 0.00003 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00018 0.00013 -0.00004 0.00016 0.00011 -0.00005 -0.00004 0.00005 0.00003 0.00012 0.00002 0.00003 -0.00007 -0.00006 0.00000 0.00010 -0.00001 0.00008 0.00000 0.00002 -0.00009 -0.00008 -0.00016 -0.00021 -0.00023 -0.00006 -0.00011 -0.00013 0.00031 0.00030 -0.00036 -0.00032 -0.00031 -0.00028 -0.00024 -0.00023 -0.00033 -0.00029 -0.00028 -0.00004 -0.00007 -0.00004 -0.00013 -0.00016 -0.00014 -0.00003 -0.00005 -0.00003 0.00014 0.00021 0.00016 0.00023 0.00010 0.00017 -0.00031 -0.00029 0.00009 0.00008 0.00003 0.00001 0.00000 0.00004 0.00007 0.00011 -0.00012 -0.00006 -0.00011 -0.00005 -0.00005 -0.00002 -0.00009 -0.00006 0.00013 0.00019 0.00006 0.00013 0.00010 0.00060 0.00016 0.00067 -0.00005 -0.00011 -0.00008 -0.00014 0.00054 0.00058 0.00044 0.00005 0.00008 -0.00005 -0.00054 -0.00046 -0.00047 -0.00001 0.00006 0.00006 0.00004 -0.00009 -0.00005 -0.00005 0.00001 0.00006 -0.00000 -0.00004 -0.00000 0.00005 0.00002 0.00002 -0.00002 0.00002 -0.00005 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 0.00011 -0.00006 -0.00006 -0.00001 0.00003 -0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 -0.00001 0.00002 -0.00001 0.00007 0.00004 -0.00001 -0.00001 -0.00008 0.00000 -0.00008 -0.00003 0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00005 0.00007 -0.00002 -0.00000 -0.00003 0.00004 -0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00008 0.00006 -0.00018 0.00009 -0.00011 0.00009 -0.00002 0.00014 0.00019 0.00010 0.00007 0.00001 0.00004 -0.00000 0.00000 0.00008 -0.00013 0.00004 0.00003 0.00002 0.00002 -0.00009 -0.00003 0.00004 -0.00003 0.00003 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00018 0.00013 -0.00004 0.00016 0.00011 -0.00005 -0.00004 0.00005 0.00003 0.00012 0.00002 0.00003 -0.00007 -0.00006 0.00000 0.00010 -0.00001 0.00008 0.00000 0.00002 -0.00009 -0.00008 -0.00016 -0.00021 -0.00023 -0.00006 -0.00011 -0.00013 0.00031 0.00030 -0.00036 -0.00032 -0.00031 -0.00028 -0.00024 -0.00023 -0.00033 -0.00029 -0.00028 -0.00004 -0.00007 -0.00004 -0.00013 -0.00016 -0.00014 -0.00003 -0.00005 -0.00003 0.00014 0.00021 0.00016 0.00023 0.00010 0.00017 -0.00031 -0.00029 0.00009 0.00008 0.00003 0.00001 0.00000 0.00004 0.00007 0.00011 -0.00012 -0.00006 -0.00011 -0.00005 -0.00005 -0.00002 -0.00009 -0.00006 0.00013 0.00019 0.00006 0.00013 0.00010 0.00060 0.00016 0.00067 -0.00005 -0.00011 -0.00008 -0.00014 0.00054 0.00058 0.00044 0.00005 0.00008 -0.00005 -0.00054 -0.00046 -0.00047 -0.00001 0.00006 0.00006 2.64651 2.64587 3.06921 2.63248 2.05344 2.62455 2.05272 2.63725 2.04798 2.63269 2.88537 2.61856 2.89237 2.92439 2.88341 2.56605 2.06488 2.06370 2.06601 2.06771 2.06916 2.06409 2.62954 2.63887 2.67192 2.61604 2.04592 2.64273 2.64933 2.62914 2.04998 2.04506 2.33407 2.33153 2.32862 2.75665 2.73212 2.08543 2.06280 2.05194 2.06344 2.08813 2.06368 1.99121 2.14633 2.14563 2.14488 2.05700 2.08124 2.09791 2.09721 2.08803 2.09055 2.08901 2.10356 2.05201 2.16594 2.06242 2.18863 2.02463 2.06981 1.95920 1.88864 1.88152 1.89301 1.95575 1.88323 2.06335 1.93390 1.92832 1.94802 1.86084 1.89621 1.89389 1.92090 1.92464 1.93663 1.90083 1.88784 1.89211 2.04419 2.16445 2.07385 2.10266 2.04536 2.13503 2.09622 2.10088 2.08609 2.04014 2.10649 2.13496 2.10361 2.09501 2.08454 2.11707 2.09027 2.07577 1.92440 1.90483 1.93404 1.90556 1.87893 1.91581 2.05544 2.03790 1.95934 1.94358 1.89518 1.93452 1.89196 1.91985 1.87684 1.89134 1.98014 1.92893 1.88158 1.88444 1.89461 -0.00430 -3.13371 -3.14037 0.01341 -0.03723 3.12091 3.09885 -0.02620 2.10406 0.01105 -2.10064 -1.03153 -3.12454 1.04695 0.02627 -3.12406 -3.12767 0.00519 -0.00855 3.12081 -3.14146 -0.01210 -0.02904 3.03047 3.12490 -0.09879 0.05448 -3.10405 -3.01002 0.11464 0.40178 -1.68665 2.56400 -2.82236 1.37240 -0.66014 -2.62617 0.53079 -3.10331 -1.04488 1.06411 -1.01744 1.04099 -3.13321 1.05962 3.11804 -1.05615 1.08070 -3.10500 -1.00826 -1.04887 1.04861 -3.13783 3.11213 -1.07358 1.02317 0.64158 -2.54052 2.80589 -0.37621 -1.39449 1.70660 -0.55245 2.57223 -0.07973 3.07966 3.10018 -0.02361 -3.07820 0.06054 0.02224 -3.12221 -3.12251 -0.04034 0.00183 3.08400 0.00056 3.13416 -3.13819 -0.00460 0.02169 -3.13302 -3.05943 0.06904 0.96086 -2.91090 -2.24345 0.16798 -0.02329 3.13131 3.12625 -0.00233 1.22170 -2.97963 -0.92168 -1.22082 0.86103 2.91899 2.93830 -1.25594 0.87667 -0.89482 1.19412 -2.95645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001731 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.039121e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 31 31 31 35 35 35 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 39 40 41 31 35 32 33 34 36 37 38 1.4004 1.4002 1.6242 1.3931 1.0866 1.3888 1.0863 1.3956 1.0837 1.3931 1.5269 1.3857 1.5306 1.5475 1.5259 1.3579 1.0927 1.0921 1.0933 1.0942 1.095 1.0923 1.3915 1.3964 1.4139 1.3844 1.0826 1.3985 1.402 1.3913 1.0848 1.0822 1.2351 1.2338 1.2322 1.4588 1.4458 1.1036 1.0916 1.0858 1.0919 1.105 1.0921 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 39 39 40 23 23 31 30 30 30 32 32 33 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 39 40 41 40 41 41 31 35 35 32 33 34 33 34 34 36 37 38 37 38 38 114.0866 122.9758 122.9367 122.8932 117.8591 119.244 120.2016 120.1598 119.6367 119.78 119.6913 120.525 117.5715 124.0942 118.1732 125.3999 116.0017 118.5919 112.2504 108.2087 107.8036 108.4625 112.0608 107.9012 118.2257 110.8061 110.4838 111.6126 106.6157 108.6465 108.5126 110.0601 110.2746 110.9583 108.9098 108.1656 108.4098 117.1246 124.014 118.8216 120.4764 117.1865 122.3297 120.1043 120.3734 119.5221 116.8914 120.6912 122.3254 120.529 120.0362 119.4333 121.2986 119.768 118.9293 110.2707 109.134 110.8186 109.1754 107.6559 109.7598 117.7574 116.7579 112.2579 111.3582 108.5834 110.8402 108.401 109.9951 107.5423 108.3632 113.4519 110.5187 107.8054 107.9754 108.5552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 23 23 23 35 35 35 23 23 23 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 41 39 40 41 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 31 35 31 35 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 -0.2485 -179.5464 -179.9316 0.7706 -2.1317 178.8172 177.5515 -1.4996 120.5437 0.6257 -120.356 -59.1116 -179.0296 59.9888 1.5073 -178.9981 -179.2041 0.2905 -0.4907 178.8073 -179.988 -0.6899 -1.6637 173.6274 179.0442 -5.6647 3.1212 -177.8501 -172.4558 6.5729 23.0293 -96.6259 146.9193 -161.7059 78.639 -37.8159 -150.486 30.3949 -177.7859 -59.8492 60.9863 -58.2788 59.6578 -179.5066 60.7308 178.6675 -60.497 61.922 -177.8998 -57.7663 -60.0883 60.0899 -179.7766 178.3136 -61.5082 58.6253 36.7516 -145.5734 160.7562 -21.5687 -79.9039 97.7712 -31.6357 147.3946 -4.5736 176.4472 177.6259 -1.3533 -176.3678 3.4663 1.2704 -178.8955 -178.8997 -2.3078 0.1112 176.7032 0.0352 179.5753 -179.8003 -0.2603 1.2354 -179.5196 -175.2963 3.9487 55.0479 -166.8167 -128.5494 9.5861 -1.3315 179.4173 179.1257 -0.1255 69.9672 -170.7534 -52.8335 -69.9507 49.3286 167.2486 168.3833 -71.9335 50.2564 -51.2687 68.4146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.400449 0.000000 2.453752 1.393070 0.000000 2.852533 2.411635 1.388824 0.000000 2.482191 2.782780 2.408704 1.395598 0.000000 1.400184 2.349962 2.730593 2.385022 1.393134 0.000000 2.136417 1.086632 2.144865 3.390195 3.869308 3.340903 0.000000 3.429295 2.154326 1.086253 2.144946 3.392013 3.816755 2.469692 0.000000 3.936141 3.391228 2.143457 1.083748 2.158383 3.378540 4.278975 2.462811 0.000000 3.836195 4.302322 3.838275 2.582240 1.526863 2.506137 5.388113 4.721101 2.823450 0.000000 2.362573 3.608578 4.116054 3.649799 2.389264 1.385671 4.489559 5.202093 4.540599 2.784037 0.000000 5.011439 5.160951 4.329681 2.945133 2.538468 3.802529 6.220286 4.965498 2.606746 1.530584 4.247471 0.000000 5.935324 6.192873 5.402559 4.014937 3.487041 4.645188 7.263005 6.036517 3.641782 2.173655 4.847529 1.092685 0.000000 5.212198 5.114170 4.088053 2.746272 2.792113 4.163728 6.120365 4.548398 2.101736 2.169135 4.842172 1.092064 1.751857 0.000000 5.137346 5.205597 4.342599 3.051651 2.818524 4.022314 6.225835 4.909003 2.682618 2.184181 4.529505 1.093282 1.775706 1.773711 0.000000 4.394439 4.916878 4.545453 3.418786 2.490540 3.174441 5.948115 5.395394 3.625852 1.547514 3.248372 2.497534 2.724618 2.730853 3.470468 0.000000 4.609808 4.856466 4.307537 3.243390 2.741616 3.588672 5.831766 5.007106 3.280385 2.180282 3.984965 2.733525 3.060113 2.510476 3.748601 1.094182 0.000000 5.417202 5.991160 5.583874 4.382797 3.451890 4.137464 7.031682 6.405565 4.443906 2.183585 3.981616 2.737084 2.507151 3.076444 3.748242 1.094953 1.781208 0.000000 4.013361 4.753283 4.687829 3.793778 2.720239 2.900904 5.721446 5.621662 4.253447 2.190222 2.717308 3.461270 3.737533 3.738734 4.331568 1.092274 1.770737 1.774091 0.000000 4.171820 4.981071 4.825286 3.736917 2.466625 2.797945 6.031534 5.796502 4.131584 1.525860 2.386793 2.534814 2.799969 3.481145 2.810531 2.484885 3.445136 2.735133 2.720523 0.000000 3.551675 4.660860 4.903376 4.130595 2.768364 2.354517 5.612864 5.962162 4.812208 2.490096 1.357896 3.787382 4.166981 4.622936 4.001446 3.164036 4.123170 3.585103 2.897057 1.391494 0.000000 5.503189 6.278942 6.028411 4.863049 3.731416 4.157710 7.324804 6.934617 5.058873 2.581113 3.648107 2.933150 2.754278 4.005720 3.022135 3.422376 4.381424 3.249971 3.808199 1.396431 2.399954 0.000000 4.542217 5.762080 6.157646 5.475501 4.147111 3.568068 6.617373 7.215063 6.163071 3.820330 2.365891 4.977027 5.197156 5.903990 5.076570 4.411535 5.432291 4.629143 4.056933 2.457592 1.413914 2.821130 0.000000 6.180384 7.122200 7.065375 6.018368 4.814264 4.930635 8.111723 8.015659 6.322832 3.837520 4.119199 4.310227 4.092271 5.387231 4.293988 4.564060 5.596194 4.332905 4.724524 2.409502 2.761821 1.384353 2.431645 0.000000 6.193044 6.797512 6.335149 5.058875 4.124450 4.834766 7.864469 7.140373 5.021335 2.817664 4.536369 2.590723 2.104650 3.629987 2.652099 3.619263 4.431349 3.276629 4.256654 2.156622 3.387070 1.082647 3.903648 2.136730 0.000000 5.783529 6.905813 7.122701 6.273840 4.978761 4.696747 7.809254 8.140114 6.790346 4.313874 3.624804 5.151137 5.127391 6.187245 5.162785 4.958184 6.027804 4.903630 4.817423 2.791517 2.396573 2.410146 1.398472 1.391274 3.386742 0.000000 7.240049 8.142477 8.017682 6.924906 5.785304 5.988679 9.134950 8.929275 7.127902 4.720581 5.203860 4.946079 4.553447 6.021901 4.858538 5.413163 6.416851 5.032708 5.657237 3.393452 3.846601 2.143972 3.406651 1.084801 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0.000000 2.361960 3.471518 4.675132 5.051210 4.392020 3.053723 3.680984 5.559852 6.114751 5.414189 2.926944 6.708726 7.497023 7.169434 6.710004 6.001774 6.501503 6.854462 5.401191 5.088038 3.942121 6.203521 4.201477 6.377943 7.126789 5.515921 7.395194 6.054614 1.232194 3.578450 3.441902 4.506675 3.311136 2.938518 4.540290 4.351714 5.494026 4.897254 1.991736 2.017053 0.000000 0.5007169 0.3233056 0.2185836 1 -815.300127298 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.66D-14 1.00D-09 XBig12= 1.36D+02 3.45D+00. AX will form 60 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.66D-14 1.00D-09 XBig12= 1.28D+01 3.16D-01. 123 vectors produced by pass 2 Test12= 3.66D-14 1.00D-09 XBig12= 3.60D-01 5.91D-02. 123 vectors produced by pass 3 Test12= 3.66D-14 1.00D-09 XBig12= 4.08D-03 5.98D-03. 123 vectors produced by pass 4 Test12= 3.66D-14 1.00D-09 XBig12= 3.66D-05 6.60D-04. 123 vectors produced by pass 5 Test12= 3.66D-14 1.00D-09 XBig12= 2.49D-07 3.70D-05. 121 vectors produced by pass 6 Test12= 3.66D-14 1.00D-09 XBig12= 1.59D-09 2.24D-06. 56 vectors produced by pass 7 Test12= 3.66D-14 1.00D-09 XBig12= 9.28D-12 1.99D-07. 4 vectors produced by pass 8 Test12= 3.66D-14 1.00D-09 XBig12= 5.97D-14 1.57D-08. 3 vectors produced by pass 9 Test12= 3.66D-14 1.00D-09 XBig12= 3.64D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 922 with 126 vectors. Isotropic polarizability for W= 0.000000 277.67 Bohr**3. 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 O 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 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|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 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 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|30 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|31 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|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10460 0.88464 0.23422 0.23295 0.15270 0.76603 0.53981 0.53608 0.39525 0.50003 0.19244 0.15406 0.30559 -0.11987 -0.03987 -0.23979 -0.04427 0.00504 0.00944 0.00965 0.02315 0.01201 1.10444 0.88470 0.23208 0.22832 0.17494 0.75516 0.52219 0.51874 0.43987 0.45925 0.18662 0.25016 0.37224 -0.13770 0.03936 0.16116 0.02505 0.00504 0.00970 0.00537 0.02082 0.01907 1.10439 0.88472 0.22442 0.23791 0.17737 0.75170 0.50914 0.53064 0.44537 0.43557 0.25116 0.15972 0.37740 0.36218 0.08926 0.13792 0.03601 0.00383 0.00538 0.01247 0.02045 0.01732 1.10436 0.88473 0.22475 0.23476 0.18241 0.74887 0.51038 0.52396 0.45556 0.45873 0.22343 0.20214 0.38288 -0.14986 0.06338 0.12671 0.05221 0.00527 0.00749 0.00898 0.01521 0.02172 1.10438 0.88476 0.23263 0.22059 0.18504 0.75044 0.52328 0.51080 0.46220 0.37850 0.20846 0.15508 0.34307 -0.33659 -0.08987 -0.05343 -0.02391 0.00665 0.01084 0.01037 0.01770 0.02238 1.10459 0.88456 0.18325 0.25120 0.18478 0.75990 0.45199 0.54973 0.46459 0.45570 0.05758 0.15750 0.35510 0.00114 0.01570 -0.00653 0.11430 0.00877 0.01931 0.01372 0.03704 0.03617 0.27403 0.49121 0.06275 -0.04739 0.00456 0.01380 0.00580 0.27347 0.50138 0.05319 -0.04754 0.01242 0.00508 0.00704 0.27421 0.49684 0.07794 -0.00744 0.00953 0.00943 0.00681 1.10445 0.88498 0.20528 0.20850 0.20548 0.72661 0.50411 0.50996 0.51128 0.52765 0.25857 0.27482 0.28804 -0.36406 0.11649 0.15110 -0.04043 0.02065 0.01431 0.01470 0.01993 0.01441 1.08448 0.90861 0.30644 0.31394 0.35406 0.98857 0.66560 0.67728 0.73964 0.85681 0.44534 0.44426 0.58571 -0.11398 -0.09995 -0.08125 -0.07924 0.00205 0.00285 0.00312 0.00541 0.00232 1.10427 0.88494 0.21508 0.21354 0.21715 0.73406 0.50808 0.50588 0.51213 0.48628 0.31660 0.30115 0.32889 0.12019 -0.03843 -0.03217 0.00913 0.01503 0.00505 0.00497 0.01369 0.00640 0.27303 0.48155 0.07429 -0.00157 0.00559 0.01164 0.00540 0.27285 0.47884 0.06961 -0.00549 0.01191 0.00527 0.00553 0.27166 0.47421 0.03897 0.00276 0.00454 0.00454 0.01260 1.10433 0.88483 0.21859 0.21794 0.20473 0.73876 0.51394 0.51258 0.49138 0.47288 0.34773 0.34035 0.23326 0.30215 0.05170 0.04243 0.05413 0.01065 0.00911 0.00888 0.00995 0.00644 0.27191 0.48123 0.05469 -0.00398 0.01174 0.00512 0.00504 0.27211 0.48357 0.06027 -0.00305 0.00553 0.01142 0.00487 0.27183 0.47228 0.04376 -0.00557 0.00783 0.00857 0.00595 1.10440 0.88473 0.22225 0.23050 0.18405 0.75327 0.51582 0.52051 0.45813 0.37570 0.18970 0.18326 0.33566 -0.25736 -0.16628 -0.23376 0.00901 0.00743 0.01083 0.01087 0.01739 0.02205 1.10451 0.88467 0.23555 0.20184 0.18771 0.75695 0.53158 0.48135 0.47171 0.43049 0.16208 0.04179 0.31683 0.09140 0.02225 -0.04284 0.08613 0.01144 0.01472 0.02162 0.03778 0.03177 1.10435 0.88471 0.23469 0.22446 0.18394 0.74849 0.52398 0.51060 0.45754 0.46496 0.19029 0.23612 0.36952 -0.12823 0.14364 0.10182 0.06907 0.00623 0.00967 0.00670 0.01502 0.02101 1.10447 0.88479 0.22563 0.21763 0.18524 0.75819 0.52033 0.51012 0.46437 0.37214 0.11538 0.08197 0.35839 0.24052 -0.01558 0.23868 -0.13751 0.00803 0.01380 0.01449 0.03461 0.02469 1.10438 0.88473 0.23677 0.22444 0.17952 0.75144 0.52805 0.51117 0.44917 0.42915 0.17350 0.24945 0.36432 0.25276 0.13152 -0.00531 0.03659 0.00400 0.01250 0.00689 0.01805 0.01892 0.27380 0.49493 0.07072 -0.00098 0.00867 0.01063 0.00656 1.10434 0.88472 0.22848 0.22769 0.18780 0.74754 0.51620 0.51460 0.46504 0.45500 0.26050 0.18332 0.38603 -0.12506 0.12242 -0.15855 0.03358 0.00565 0.00518 0.01090 0.02021 0.01398 0.27316 0.49927 0.04037 -0.06278 0.00560 0.01183 0.00731 0.27393 0.48952 0.05976 -0.01189 0.01436 0.00466 0.00696 1.13181 0.85523 0.16815 0.16274 0.16725 0.59255 0.37409 0.35901 0.37580 0.29271 0.20266 0.20569 0.24242 0.05851 0.00091 0.00670 0.03718 0.01498 0.01379 0.00421 0.01165 0.01853 1.09531 0.89605 0.24977 0.27764 0.26684 0.83820 0.58169 0.62859 0.61287 0.69423 0.34841 0.44301 0.42774 -0.36182 -0.09933 -0.07483 -0.05254 0.00843 0.00609 0.00524 0.00751 0.00765 1.10436 0.88489 0.23564 0.21276 0.18816 0.73816 0.54851 0.50782 0.46686 0.50257 0.38984 0.28283 0.19613 0.09600 0.00267 0.01802 -0.00668 0.01856 0.01117 0.01745 0.00770 0.00967 0.27228 0.49116 0.08367 -0.00788 0.00632 0.00637 0.00780 0.27372 0.48563 0.06474 -0.01164 0.00719 0.01094 0.00343 0.27046 0.44456 0.04534 0.05407 0.01551 0.00532 0.00400 1.10436 0.88492 0.19327 0.22496 0.21837 0.73822 0.47622 0.52850 0.51712 0.48293 0.19549 0.36652 0.31333 0.05566 -0.02099 0.03621 -0.01700 0.01471 0.01496 0.00635 0.01330 0.01829 0.27348 0.48032 0.05574 -0.00202 0.00491 0.01181 0.00474 0.27189 0.48542 0.08074 0.00272 0.00650 0.00782 0.00638 0.27350 0.47855 0.06536 0.00121 0.00336 0.00600 0.01221 0.25746 0.53989 0.34435 0.02361 0.00308 0.00241 0.00649 0.25924 0.54528 0.34902 -0.04564 0.00283 0.00635 0.00278 0.25754 0.53646 0.32626 0.02447 0.00538 0.00243 0.00425 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 33 34 35 36 37 38 39 40 41 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H H H H 0.386092 -0.276564 -0.774327 -0.288081 0.476635 -0.100056 0.195248 0.194975 0.132688 -0.156866 -0.012074 -0.431909 0.150074 0.161473 0.190728 -0.776758 0.174247 0.165275 0.195344 0.621844 -0.081325 -0.378589 -0.220376 -0.562011 0.135664 -0.089552 0.225223 0.162705 -0.296590 0.193251 -0.433079 0.140270 0.165983 0.160745 -0.365704 0.171014 0.138533 0.159800 -0.177297 -0.119858 -0.156795 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 C C C C C C C O C C C C C C C C B N C C 0.386092 -0.081316 -0.579352 -0.155394 0.476635 -0.100056 -0.156866 -0.012074 0.070367 -0.241893 0.621844 -0.081325 -0.242925 -0.220376 -0.336788 0.073153 -0.750540 0.193251 0.033919 0.103643 -1.00000 326.486 0.912 315.244 7.302 14.898 191.278 286.622 5.435 286.380 6.879 12.995 198.545 -11.6653 -0.0007 -0.0006 -0.0004 16.9306 25.5596 54.6985 68.7282 115.8185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3043 68.0706 113.6692 133.9794 158.1762 164.3364 188.0777 224.0369 233.6892 251.8592 263.4147 269.3267 300.6076 302.7606 310.3883 315.6703 345.5247 369.3220 377.8392 388.0442 409.6667 435.7403 456.2360 492.6301 516.3730 521.9667 545.5637 564.9505 573.5448 584.7294 596.6475 607.0893 653.2642 690.3638 725.3167 757.7331 772.7702 785.4410 818.9602 820.6356 849.5352 878.4209 894.4428 896.3352 904.7062 922.8923 944.7673 949.6193 975.4571 977.8963 995.7980 1029.4992 1034.5885 1086.2974 1105.4442 1119.8569 1130.3544 1144.7620 1160.7497 1168.5265 1182.4716 1186.4170 1188.8842 1196.1562 1201.6282 1223.1686 1241.4872 1255.7825 1284.7566 1287.8012 1291.6028 1315.5185 1332.5743 1338.5615 1350.5285 1386.1186 1395.5143 1418.4905 1447.4793 1456.4765 1474.4044 1481.6332 1487.3045 1494.8252 1497.6511 1497.7419 1508.7510 1512.4823 1513.6417 1520.4173 1534.1555 1543.0714 1630.5446 1650.0817 1652.6611 1674.0805 2305.7111 2310.1204 2355.4138 2939.7264 2953.5410 3029.1464 3048.2383 3081.2566 3102.1993 3105.9677 3122.5094 3127.5831 3129.4342 3129.5535 3156.5236 3176.0895 3182.4284 3188.8223 3206.1575 3216.7121 3222.1064 4.1637 3.5092 3.6588 3.1469 2.9017 3.0787 3.3844 1.7724 2.0577 1.3069 2.0122 2.4122 1.6215 1.5869 2.4595 2.3727 2.5877 2.3162 4.0420 1.8991 2.2363 3.5952 2.7694 4.1398 2.6580 2.1079 4.7532 3.6042 3.4055 3.7923 3.5533 4.1871 4.4470 5.8448 3.6082 1.4436 1.9324 1.8715 4.4921 4.2913 4.6844 2.4550 1.4706 3.7442 1.5317 1.8290 1.6312 1.4901 1.3269 2.0148 1.3392 1.8076 1.5800 1.4256 2.3382 2.0323 1.3490 1.9141 1.5913 2.0915 1.4686 1.5029 1.5099 1.3936 1.3072 1.9994 2.4291 2.4721 3.0075 2.0049 4.5307 2.3320 1.1422 5.6030 5.9307 2.9606 1.2539 1.2516 1.1642 3.0498 1.2232 1.0775 1.1161 1.0494 1.6382 1.3061 1.2690 1.2384 1.7037 1.1445 1.1525 2.1823 5.6929 7.4421 6.2341 7.8879 1.0812 1.0796 1.0786 1.0593 1.0594 1.0355 1.0363 1.0725 1.0808 1.1027 1.1014 1.1022 1.1024 1.1032 1.0856 1.0933 1.0878 1.0978 1.0923 1.0904 1.0941 0.0070 0.0096 0.0279 0.0333 0.0428 0.0490 0.0705 0.0524 0.0662 0.0488 0.0823 0.1031 0.0863 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