Gaussian 16 GINC-IRENE5243 PENASFRA h_xanthene_prot 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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4/rA:41nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBN4CHHHCHHHHHH/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;s30;/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;1.9375,1.4954,.0007; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_xanthene_prot.log nprocshared=128 mem=30GB chk=h_xanthene_prot.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_prot 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 30 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 31 35 41 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 1.4924 1.4853 1.0551 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 39 23 23 23 31 31 35 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 30 30 30 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 40 31 35 41 35 41 41 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 110.8246 112.2972 114.1533 105.8439 112.0938 105.9792 105.684 108.7795 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 D105 D106 D107 D108 D109 D110 6 6 29 29 2 2 29 29 2 2 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 21 26 26 26 22 22 27 27 23 23 23 35 35 35 41 41 41 23 23 23 31 31 31 41 41 41 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 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 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 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 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 41 31 35 41 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 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 -61.0353 173.8379 -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 -28.5341 -96.2025 32.8046 148.6048 1.474 -176.8587 179.7607 1.4281 64.4859 -174.897 -56.0333 -65.5865 55.0306 173.8943 179.5965 -59.7864 59.0773 169.2689 -70.8907 50.3501 -61.6218 58.2186 179.4594 53.3755 173.2159 -65.5433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00285 0.00403 0.00475 0.00501 0.00590 0.00840 0.01281 0.01468 0.01500 0.01684 0.01854 0.01916 0.01998 0.02110 0.02148 0.02177 0.02180 0.02194 0.02197 0.02204 0.02260 0.02380 0.02536 0.03559 0.03706 0.04971 0.05127 0.05333 0.05393 0.05444 0.05520 0.05594 0.05661 0.06057 0.06069 0.06111 0.06132 0.06357 0.07968 0.12664 0.15384 0.15743 0.15941 0.15971 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16022 0.16029 0.16062 0.16263 0.16515 0.17296 0.17844 0.18814 0.19319 0.21896 0.22107 0.22655 0.23096 0.23341 0.23587 0.23707 0.24080 0.24325 0.24914 0.25714 0.27498 0.27831 0.28070 0.28882 0.29476 0.31807 0.33500 0.34146 0.34358 0.34473 0.34481 0.34489 0.34596 0.34648 0.34893 0.34967 0.34977 0.35039 0.35116 0.35256 0.35286 0.35360 0.35582 0.35582 0.35627 0.35765 0.36886 0.39075 0.39827 0.42376 0.42933 0.43746 0.44057 0.45220 0.46148 0.46170 0.46772 0.47207 0.47819 0.47945 0.50325 0.59297 -2.88924107e-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 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 D105 D106 D107 D108 D109 D110 2.65513 2.65036 2.90599 2.61746 2.04905 2.62693 2.04657 2.63657 2.04636 2.62610 2.89224 2.61328 2.89325 2.92376 2.88146 2.57212 2.06254 2.06120 2.06487 2.06497 2.06542 2.06477 2.62330 2.63110 2.62226 2.62936 2.04529 2.61292 2.78022 2.62383 2.04543 2.04667 2.26575 2.25415 2.83008 2.82323 1.94303 2.05615 2.05759 2.05592 2.05674 2.05546 2.05535 2.03020 2.09570 2.15622 2.11693 2.07147 2.09469 2.09042 2.10346 2.08930 2.12473 2.07095 2.08743 2.03346 2.15613 2.09156 2.17027 2.03239 2.08050 1.95808 1.88669 1.88095 1.90562 1.94618 1.88396 2.04116 1.92994 1.93280 1.95033 1.85253 1.89817 1.89701 1.91738 1.92370 1.94509 1.89659 1.88750 1.89249 2.05071 2.19081 2.04001 2.13614 2.02173 2.12531 2.12205 2.08997 2.07112 2.11173 2.02123 2.15020 2.10752 2.09001 2.08565 2.05943 2.12216 2.10153 2.13333 2.08216 2.06741 1.95471 1.98488 1.82061 1.95836 1.85716 1.87609 1.89321 1.89423 1.88924 1.93116 1.92641 1.92843 1.88898 1.90411 1.89561 1.91599 1.93137 1.92706 -0.02696 3.12997 3.06690 -0.05936 0.01612 -3.11899 -3.07591 0.07216 -3.00950 0.10634 0.08076 -3.08659 0.01540 -3.12850 3.14146 -0.00244 0.00893 3.13739 -3.13038 -0.00192 -0.01928 3.05341 3.13556 -0.07493 0.00639 3.14134 -3.06900 0.06595 0.48473 -1.61738 2.63373 -2.72794 1.45313 -0.57895 -2.63325 0.51447 -3.12437 -1.07589 1.04172 -1.03326 1.01522 3.13283 1.04699 3.09547 -1.07011 1.06823 -3.12555 -1.02342 -1.06638 1.02302 3.12516 3.09835 -1.09543 1.00670 0.57062 -2.63482 2.72687 -0.47857 -1.46324 1.61451 -0.52418 2.61725 -0.06154 3.08022 3.13831 -0.00312 -3.05920 0.07195 0.01889 -3.13314 3.12364 -0.01109 -0.01811 3.13035 -0.01395 3.12816 3.13797 -0.00310 0.02300 -3.13092 -3.12598 0.00329 1.75718 -2.28293 -0.24428 -1.37738 0.86569 2.90435 -0.00734 -3.13676 3.13373 0.00432 1.13729 -3.04677 -0.95324 -1.11970 0.97942 3.07295 3.11623 -1.06784 1.02570 2.98920 -1.20989 0.89149 -1.05277 1.03132 3.13270 0.98314 3.06724 -1.11457 0.00000 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 0.00002 -0.00000 0.00000 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 0.00001 0.00000 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0.00005 0.00004 0.00000 -0.00000 -0.00001 0.00005 0.00004 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00000 -0.00003 0.00001 0.00018 0.00003 -0.00007 0.00009 -0.00010 0.00006 -0.00004 -0.00000 -0.00001 0.00003 0.00008 0.00002 -0.00007 -0.00013 -0.00003 0.00004 -0.00007 0.00001 0.00002 -0.00004 0.00009 0.00003 0.00001 0.00008 0.00007 -0.00005 0.00002 0.00000 0.00002 0.00009 -0.00005 0.00001 0.00007 0.00012 0.00011 0.00001 0.00006 0.00005 -0.00000 0.00004 0.00004 -0.00013 -0.00017 -0.00015 -0.00010 -0.00013 -0.00012 -0.00009 -0.00013 -0.00012 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00009 0.00008 -0.00002 -0.00002 0.00004 -0.00005 -0.00002 0.00004 0.00002 -0.00001 0.00002 0.00008 0.00006 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00007 -0.00009 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00004 -0.00005 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00000 0.00013 0.00011 -0.00003 -0.00008 -0.00014 -0.00019 -0.00004 -0.00008 0.00007 0.00004 0.00002 0.00008 0.00005 0.00010 -0.00006 -0.00009 -0.00012 -0.00015 0.00005 -0.00000 0.00008 0.00002 -0.00001 0.00004 0.00006 0.00010 0.00031 0.00033 0.00030 0.00025 0.00027 0.00023 -0.00038 -0.00042 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00000 -0.00017 -0.00016 -0.00015 -0.00011 -0.00010 -0.00009 -0.00012 -0.00011 -0.00011 -0.00028 -0.00030 -0.00032 -0.00034 -0.00029 -0.00031 0.00038 0.00035 -0.00002 0.00001 -0.00000 0.00004 -0.00002 -0.00005 -0.00004 -0.00007 0.00002 0.00007 -0.00001 0.00004 0.00002 0.00006 0.00005 0.00009 -0.00001 -0.00008 -0.00006 -0.00014 0.00010 0.00017 0.00016 0.00015 0.00022 0.00022 0.00000 0.00007 -0.00003 0.00004 0.00006 0.00008 0.00008 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00022 -0.00025 -0.00024 -0.00016 -0.00019 -0.00018 -0.00018 -0.00021 -0.00020 2.65512 2.65038 2.90598 2.61746 2.04905 2.62692 2.04657 2.63659 2.04635 2.62608 2.89225 2.61327 2.89328 2.92373 2.88148 2.57214 2.06254 2.06121 2.06487 2.06497 2.06542 2.06478 2.62327 2.63113 2.62225 2.62934 2.04528 2.61290 2.78021 2.62384 2.04543 2.04666 2.26574 2.25414 2.83010 2.82324 1.94301 2.05615 2.05759 2.05592 2.05674 2.05547 2.05535 2.03021 2.09566 2.15625 2.11693 2.07146 2.09469 2.09040 2.10345 2.08933 2.12474 2.07098 2.08738 2.03346 2.15604 2.09163 2.17025 2.03237 2.08054 1.95803 1.88667 1.88099 1.90564 1.94617 1.88398 2.04124 1.93000 1.93279 1.95032 1.85250 1.89816 1.89701 1.91735 1.92373 1.94509 1.89660 1.88750 1.89248 2.05076 2.19079 2.03998 2.13621 2.02164 2.12533 2.12207 2.08996 2.07111 2.11174 2.02119 2.15023 2.10752 2.09003 2.08564 2.05941 2.12219 2.10152 2.13331 2.08215 2.06744 1.95471 1.98492 1.82056 1.95838 1.85713 1.87610 1.89323 1.89421 1.88921 1.93118 1.92640 1.92845 1.88901 1.90411 1.89565 1.91595 1.93136 1.92704 -0.02694 3.12996 3.06703 -0.05925 0.01609 -3.11907 -3.07605 0.07197 -3.00954 0.10626 0.08083 -3.08655 0.01542 -3.12842 3.14150 -0.00234 0.00886 3.13730 -3.13050 -0.00207 -0.01923 3.05340 3.13564 -0.07491 0.00638 3.14138 -3.06894 0.06606 0.48504 -1.61705 2.63403 -2.72770 1.45339 -0.57871 -2.63363 0.51405 -3.12433 -1.07586 1.04173 -1.03326 1.01521 3.13280 1.04702 3.09549 -1.07011 1.06806 -3.12571 -1.02357 -1.06648 1.02293 3.12506 3.09823 -1.09555 1.00659 0.57034 -2.63512 2.72655 -0.47891 -1.46353 1.61420 -0.52380 2.61760 -0.06156 3.08023 3.13831 -0.00308 -3.05922 0.07191 0.01885 -3.13321 3.12366 -0.01102 -0.01812 3.13039 -0.01393 3.12822 3.13802 -0.00302 0.02300 -3.13100 -3.12604 0.00315 1.75728 -2.28277 -0.24412 -1.37723 0.86591 2.90457 -0.00734 -3.13668 3.13370 0.00435 1.13735 -3.04669 -0.95315 -1.11972 0.97942 3.07296 3.11621 -1.06783 1.02570 2.98899 -1.21014 0.89125 -1.05293 1.03113 3.13252 0.98296 3.06703 -1.11477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001160 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.422804e-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 30 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 31 35 41 32 33 34 36 37 38 1.405 1.4025 1.5378 1.3851 1.0843 1.3901 1.083 1.3952 1.0829 1.3897 1.5305 1.3829 1.531 1.5472 1.5248 1.3611 1.0915 1.0907 1.0927 1.0927 1.093 1.0926 1.3882 1.3923 1.3876 1.3914 1.0823 1.3827 1.4712 1.3885 1.0824 1.083 1.199 1.1928 1.4976 1.494 1.0282 1.0881 1.0888 1.0879 1.0884 1.0877 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 23 23 23 31 31 35 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 30 30 30 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 40 31 35 41 35 41 41 32 33 34 33 34 34 36 37 38 37 38 38 116.3217 120.0749 123.5426 121.291 118.6862 120.017 119.7722 120.5196 119.7081 121.738 118.6569 119.6008 116.5085 123.5371 119.8374 124.3473 116.4475 119.2041 112.1896 108.0995 107.7704 109.1839 111.5079 107.9427 116.9501 110.5773 110.7416 111.7456 106.1423 108.757 108.6904 109.8576 110.2198 111.4457 108.6667 108.1457 108.4318 117.4971 125.5242 116.8841 122.3921 115.8366 121.7713 121.5846 119.7465 118.6662 120.9931 115.808 123.1976 120.752 119.7488 119.4991 117.9966 121.5905 120.409 122.2309 119.2991 118.4541 111.9967 113.7253 104.3134 112.2056 106.4074 107.4922 108.4731 108.5314 108.2455 110.6475 110.3754 110.491 108.2308 109.0972 108.6107 109.7781 110.6594 110.4121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 6 6 29 29 2 2 29 29 2 2 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 21 26 26 26 22 22 27 27 23 23 23 35 35 35 41 41 41 23 23 23 31 31 31 41 41 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 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 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 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 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 41 31 35 41 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 -1.5446 179.3339 175.7205 -3.4011 0.9239 -178.7051 -176.2364 4.1345 -172.4318 6.0926 4.6269 -176.8487 0.8821 -179.2498 179.9921 -0.1398 0.5115 179.7592 -179.3577 -0.11 -1.1047 174.9474 179.6546 -4.2933 0.3661 179.9856 -175.8406 3.7789 27.7732 -92.6691 150.9016 -156.2997 83.258 -33.1713 -150.8741 29.4768 -179.0132 -61.6439 59.6862 -59.2013 58.1681 179.4981 59.988 177.3574 -61.3125 61.2051 -179.0811 -58.6378 -61.0989 58.615 179.0583 177.5224 -62.7637 57.6796 32.6942 -150.964 156.2381 -27.42 -83.8375 92.5043 -30.0336 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 41 41 41 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 0 0 0 0 0 0 0 0 0 244.9989999999999 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0.00204 0.00291 0.00294 0.00524 0.00240 1.10425 0.88495 0.21626 0.21375 0.21717 0.73149 0.51047 0.50719 0.51294 0.50070 0.32117 0.29890 0.30830 0.16188 -0.01196 -0.01080 -0.01828 0.01469 0.00473 0.00551 0.01313 0.00591 0.27177 0.47959 0.05198 -0.00205 0.00549 0.01214 0.00524 0.27178 0.47783 0.04741 -0.00392 0.01262 0.00513 0.00519 0.27074 0.47468 0.02202 0.00081 0.00459 0.00454 0.01266 1.10431 0.88484 0.22065 0.22027 0.20156 0.73734 0.51833 0.51738 0.48589 0.48054 0.34780 0.34171 0.21213 0.33550 0.04716 0.04582 0.04443 0.01103 0.00806 0.00894 0.01062 0.00551 0.27075 0.47686 0.03137 -0.00024 0.01233 0.00506 0.00473 0.27097 0.47881 0.03209 -0.00179 0.00528 0.01194 0.00484 0.27163 0.48085 0.03791 -0.01748 0.00734 0.00804 0.00680 1.10441 0.88470 0.22691 0.23120 0.17873 0.75682 0.52440 0.52290 0.45027 0.37857 0.18936 0.18383 0.33629 -0.13090 0.00159 -0.19581 0.06123 0.00629 0.01154 0.00953 0.01791 0.02412 1.10448 0.88461 0.24043 0.20318 0.18557 0.75985 0.53435 0.48111 0.47074 0.39542 0.14153 0.01232 0.31174 -0.07764 0.09143 0.01435 0.11301 0.01021 0.01644 0.02179 0.03914 0.03131 1.10443 0.88465 0.23743 0.23002 0.17004 0.75725 0.53173 0.52138 0.43251 0.47455 0.18701 0.22540 0.33762 -0.33859 0.07407 0.08723 0.04265 0.00497 0.00940 0.00657 0.01612 0.02114 1.10437 0.88466 0.22628 0.20586 0.20657 0.74775 0.51328 0.48787 0.50975 0.39926 0.15542 0.08106 0.39585 -0.27057 -0.08021 0.09461 -0.15311 0.00747 0.01328 0.01007 0.02533 0.02690 1.10440 0.88471 0.23577 0.22996 0.17341 0.75472 0.52923 0.52223 0.44219 0.44494 0.16922 0.24782 0.34891 0.29405 0.05367 0.05527 0.02798 0.00402 0.01017 0.00599 0.01814 0.01983 0.27154 0.48710 0.03280 -0.01632 0.00823 0.01162 0.00568 1.10437 0.88464 0.23530 0.23138 0.17585 0.75297 0.52726 0.52288 0.44558 0.46379 0.24930 0.15948 0.34415 0.52875 0.12466 -0.03113 0.03149 0.00553 0.00488 0.01216 0.02081 0.01458 0.27091 0.48766 -0.00017 -0.06715 0.00582 0.01267 0.00639 0.27002 0.48716 0.02370 -0.00612 0.01515 0.00452 0.00592 1.13286 0.85387 0.20809 0.21691 0.02801 0.67573 0.41011 0.43105 0.07659 0.46991 0.17607 0.23315 0.04899 0.12918 0.05467 0.00998 0.00246 0.00550 0.00593 0.00573 0.02403 0.01626 1.09541 0.89600 0.26516 0.26358 0.25575 0.85786 0.61479 0.61325 0.60527 0.67794 0.41331 0.40018 0.38559 -0.48763 -0.04532 0.05780 -0.07189 0.00967 0.00786 0.00633 0.00409 0.01050 1.10440 0.88477 0.22243 0.23593 0.17690 0.74355 0.52773 0.55372 0.44456 0.53339 0.30965 0.34863 0.15928 0.10593 0.00638 0.05021 -0.03443 0.01630 0.01678 0.00430 0.00561 0.01204 0.27026 0.46691 -0.01188 -0.00551 0.00903 0.00964 0.00309 0.26993 0.46893 0.00913 -0.00502 0.00654 0.01187 0.00346 0.26948 0.46946 -0.01129 0.00213 0.00844 0.00506 0.00836 1.10439 0.88481 0.20619 0.23214 0.19814 0.74081 0.49934 0.54626 0.48314 0.54257 0.25081 0.34345 0.22101 0.06273 -0.00465 0.00175 -0.02551 0.01239 0.01817 0.00457 0.00723 0.01257 0.26988 0.46845 0.00187 0.00535 0.00567 0.01250 0.00371 0.27077 0.46755 0.01128 0.00141 0.00965 0.00864 0.00376 0.26942 0.46927 -0.01139 -0.00461 0.00555 0.00465 0.01167 0.26451 0.57005 0.21376 -0.06910 0.00960 0.00319 0.00083 0.26310 0.55462 0.16294 -0.02769 0.00298 0.01045 0.00066 0.25959 0.37138 -0.01451 -0.07437 0.01783 0.01629 0.00655 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 0.357328 -0.145296 -0.734004 -0.264615 0.418351 -0.141721 0.276734 0.259414 0.194660 -0.023293 -0.109342 -0.492361 0.175819 0.183963 0.209971 -0.789817 0.199152 0.197853 0.204908 0.226134 0.014611 -0.017558 0.408264 -0.576641 0.199354 -0.808669 0.283877 0.199648 -0.215097 0.164493 -0.428084 0.258457 0.235164 0.248363 -0.342307 0.232564 0.226933 0.255444 0.007165 0.032942 0.417238 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.448763 -0.407002 -0.398459 -0.387770 -0.361182 -0.059194 -0.024592 -0.010411 -0.004858 0.009770 1.582383 1.222627 1.214825 1.157896 1.531971 0.931956 1.351835 1.348265 0.267517 0.217838 8.114699563871D+02 8.5330 -0.1914 0.0699 8.5354 -55.6598 -98.9670 -114.0872 6.2457 3.2942 0.8103 33.9116 -9.3957 -24.5159 6.2457 3.2942 0.8103 146.3982 -47.6470 18.9537 12.9360 25.3751 -7.7852 29.3853 0.4779 -11.9063 12.1487 -2954.5244 -2554.3365 -526.5326 213.3895 2.5663 107.2182 36.3629 -59.6205 13.7105 -932.7787 -680.4060 -541.9444 -8.6013 -22.3873 89.6347 0 -815.0283186 6.494E-9 8.051E-6 25.2124232,-6.9854509,-18.2269723,4.6435617,2.4491631,0.6024623 C01 [X(C17H21B1N1O1)] 3.3969772 -0.0830723 0.0450655 -0.000004889 -0.000009647 -0.000004819 -0.000007971 -0.000006083 -0.000006580 -0.000000727 -0.000003317 -0.000000523 -0.000003240 -0.000005793 -0.000010131 0.000005921 0.000003812 -0.000008855 -0.000005237 0.000000782 0.000012582 -0.000006155 -0.000004416 -0.000002422 0.000000968 -0.000005287 -0.000014570 0.000005578 -0.000011029 -0.000006591 -0.000004689 -0.000001690 0.000002003 0.000005037 0.000016979 -0.000012555 0.000011297 -0.000008549 -0.000010844 0.000002139 -0.000003430 -0.000013971 0.000001016 -0.000004824 -0.000007118 0.000008942 -0.000004224 -0.000008846 -0.000001830 -0.000004545 -0.000013464 -0.000002491 -0.000007016 -0.000011190 0.000000443 -0.000005451 -0.000004636 -0.000002756 -0.000006161 -0.000001914 0.000000474 0.000010334 -0.000002134 0.000002805 -0.000033962 0.000004279 0.000015558 -0.000002420 -0.000006138 -0.000001481 0.000014815 0.000006861 -0.000000863 0.000000136 0.000002884 0.000009955 0.000001653 -0.000002641 0.000011556 0.000008795 0.000009618 0.000011220 0.000006205 0.000000139 -0.000000236 0.000005590 0.000004401 -0.000008090 0.000008442 0.000005111 -0.000009457 0.000000960 -0.000001761 0.000001664 0.000009233 0.000018211 -0.000004761 0.000002855 0.000010817 -0.000009923 0.000005235 0.000009436 -0.000008918 -0.000000142 0.000005707 -0.000010962 0.000013819 0.000010487 0.000000373 0.000006691 0.000009537 0.000007389 0.000010508 0.000012806 0.000006064 0.000007389 0.000006330 -0.000007187 0.000000485 0.000004755 -0.000007220 -0.000004124 0.000004552 0.000000681 -0.000002609 0.000011186 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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4/rA:41nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBN4CHHHCHHHHHH/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;s30;/rC:-1.2955,2.4802,-.1177;-2.5985,2.8259,-.5137;-3.5654,1.8578,-.7294;-3.2549,.5168,-.5354;-1.9882,.1101,-.1153;-1.0463,1.1137,.0763;-2.8364,3.873,-.6639;-4.5626,2.1375,-1.0461;-4.0257,-.2246,-.7055;-1.6334,-1.3409,.2183;.2276,.773,.4928;-2.497,-2.3401,-.5563;-2.2343,-3.3644,-.2861;-3.5505,-2.2196,-.3007;-2.383,-2.2214,-1.6365;-1.8491,-1.5518,1.7358;-2.897,-1.375,1.9898;-1.5893,-2.576,2.0155;-1.2356,-.8665,2.3255;-.1504,-1.537,-.0771;.6916,-.4511,.1204;.4466,-2.7349,-.4609;2.0649,-.5507,-.0516;1.8248,-2.8452,-.6169;-.1673,-3.6092,-.6352;2.6527,-1.7502,-.4086;2.2585,-3.7944,-.9042;3.7244,-1.8412,-.5358;-.2174,3.5683,.0188;2.8304,.6846,.178;3.4811,.6987,1.5267;4.2261,-.0937,1.5584;3.9483,1.671,1.6754;2.7128,.5266,2.2775;3.794,1.007,-.9173;4.1934,2.0033,-.7371;4.602,.279,-.9061;3.2647,.9717,-1.8668;.9343,3.3053,.2234;-.525,4.7139,-.1074;2.1183,1.4262,.1913; Gaussian 16 GINC-IRENE5243 PENASFRA h_xanthene_prot 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:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.4/rA:41nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBN4CHHHCHHHHHH/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;s30;/rC:-1.2955,2.4802,-.1177;-2.5985,2.8259,-.5137;-3.5654,1.8578,-.7294;-3.2549,.5168,-.5354;-1.9882,.1101,-.1153;-1.0463,1.1138,.0763;-2.8364,3.873,-.6639;-4.5626,2.1375,-1.0461;-4.0257,-.2246,-.7055;-1.6334,-1.3409,.2183;.2276,.773,.4928;-2.497,-2.3401,-.5563;-2.2343,-3.3644,-.2861;-3.5505,-2.2196,-.3007;-2.383,-2.2214,-1.6365;-1.8491,-1.5518,1.7358;-2.897,-1.375,1.9898;-1.5893,-2.576,2.0155;-1.2356,-.8665,2.3255;-.1504,-1.537,-.0771;.6916,-.4511,.1204;.4466,-2.7349,-.4609;2.0649,-.5507,-.0516;1.8248,-2.8452,-.6169;-.1673,-3.6092,-.6352;2.6527,-1.7502,-.4086;2.2585,-3.7944,-.9042;3.7244,-1.8412,-.5358;-.2174,3.5683,.0188;2.8304,.6846,.178;3.4811,.6987,1.5267;4.2261,-.0937,1.5584;3.9483,1.671,1.6754;2.7128,.5266,2.2775;3.794,1.007,-.9173;4.1934,2.0033,-.7371;4.602,.279,-.9061;3.2647,.9717,-1.8668;.9343,3.3053,.2234;-.525,4.7139,-.1074;2.1183,1.4262,.1913; h_xanthene_prot 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 30 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 31 35 41 32 33 34 36 37 38 1.405 1.4025 1.5378 1.3851 1.0843 1.3901 1.083 1.3952 1.0829 1.3897 1.5305 1.3829 1.531 1.5472 1.5248 1.3611 1.0915 1.0907 1.0927 1.0927 1.093 1.0926 1.3882 1.3923 1.3876 1.3914 1.0823 1.3827 1.4712 1.3885 1.0824 1.083 1.199 1.1928 1.4976 1.494 1.0282 1.0881 1.0888 1.0879 1.0884 1.0877 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 23 23 23 31 31 35 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 30 30 30 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 40 31 35 41 35 41 41 32 33 34 33 34 34 36 37 38 37 38 38 116.3217 120.0749 123.5426 121.291 118.6862 120.017 119.7722 120.5196 119.7081 121.738 118.6569 119.6008 116.5085 123.5371 119.8374 124.3473 116.4475 119.2041 112.1896 108.0995 107.7704 109.1839 111.5079 107.9427 116.9501 110.5773 110.7416 111.7456 106.1423 108.757 108.6904 109.8576 110.2198 111.4457 108.6667 108.1457 108.4318 117.4971 125.5242 116.8841 122.3921 115.8366 121.7713 121.5846 119.7465 118.6662 120.9931 115.808 123.1976 120.752 119.7488 119.4991 117.9966 121.5905 120.409 122.2309 119.2991 118.4541 111.9967 113.7253 104.3134 112.2056 106.4074 107.4922 108.4731 108.5314 108.2455 110.6475 110.3754 110.491 108.2308 109.0972 108.6107 109.7781 110.6594 110.4121 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D105 D106 D107 D108 D109 D110 6 6 29 29 2 2 29 29 2 2 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 21 26 26 26 22 22 27 27 23 23 23 35 35 35 41 41 41 23 23 23 31 31 31 41 41 41 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 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 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 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 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 41 31 35 41 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 -1.5446 179.3339 175.7205 -3.4011 0.9239 -178.7051 -176.2364 4.1345 -172.4318 6.0926 4.6269 -176.8487 0.8821 -179.2498 179.9921 -0.1398 0.5115 179.7592 -179.3577 -0.11 -1.1047 174.9474 179.6546 -4.2933 0.3661 179.9856 -175.8406 3.7789 27.7732 -92.6691 150.9016 -156.2997 83.258 -33.1713 -150.8741 29.4768 -179.0132 -61.6439 59.6862 -59.2013 58.1681 179.4981 59.988 177.3574 -61.3125 61.2051 -179.0811 -58.6378 -61.0989 58.615 179.0583 177.5224 -62.7637 57.6796 32.6942 -150.964 156.2381 -27.42 -83.8375 92.5043 -30.0336 149.9575 -3.5259 176.4836 179.8118 -0.1787 -175.2794 4.1226 1.0825 -179.5155 178.9713 -0.6355 -1.0376 179.3556 -0.7994 179.2305 179.7923 -0.1778 1.3179 -179.3886 -179.1052 0.1883 100.679 -130.8024 -13.996 -78.9181 49.6005 166.4069 -0.4206 -179.7228 179.5496 0.2473 65.162 -174.5672 -54.6166 -64.1543 56.1165 176.0671 178.5467 -61.1825 58.7681 171.2687 -69.3216 51.0786 -60.3195 59.0902 179.4904 56.33 175.7396 -63.8601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00269 0.00320 0.00381 0.00444 0.00489 0.00497 0.00725 0.01145 0.01177 0.01364 0.01568 0.01707 0.01787 0.01916 0.02021 0.02136 0.02283 0.02408 0.02479 0.02591 0.02704 0.02795 0.02904 0.02951 0.03916 0.04128 0.04383 0.04534 0.04611 0.04711 0.04760 0.04836 0.04888 0.04960 0.04974 0.05083 0.05201 0.05689 0.05751 0.07280 0.08771 0.10921 0.11306 0.11508 0.11654 0.11994 0.12187 0.12354 0.12438 0.12554 0.13055 0.13230 0.14076 0.14115 0.14834 0.14954 0.15937 0.16194 0.17598 0.17938 0.18105 0.18167 0.18353 0.19119 0.19223 0.19525 0.19698 0.19835 0.20154 0.20473 0.21059 0.22058 0.23258 0.24261 0.24345 0.25398 0.27458 0.27590 0.28088 0.28450 0.29077 0.31368 0.32173 0.32348 0.33606 0.34010 0.34054 0.34245 0.34373 0.34586 0.34892 0.34988 0.35267 0.35410 0.35523 0.35646 0.35784 0.35976 0.36129 0.36318 0.36473 0.36686 0.36817 0.36916 0.37125 0.39689 0.40510 0.41864 0.43292 0.45624 0.46253 0.47301 0.47998 0.49790 0.51568 0.52461 0.59542 Angle between quadratic step and forces= 72.28 degrees. 1 2 0.00033816 0.00000007 0.00000003 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 D105 D106 D107 D108 D109 D110 2.65513 2.65036 2.90599 2.61746 2.04905 2.62693 2.04657 2.63657 2.04636 2.62610 2.89224 2.61328 2.89325 2.92376 2.88146 2.57212 2.06254 2.06120 2.06487 2.06497 2.06542 2.06477 2.62330 2.63110 2.62226 2.62936 2.04529 2.61292 2.78022 2.62383 2.04543 2.04667 2.26575 2.25415 2.83008 2.82323 1.94303 2.05615 2.05759 2.05592 2.05674 2.05546 2.05535 2.03020 2.09570 2.15622 2.11693 2.07147 2.09469 2.09042 2.10346 2.08930 2.12473 2.07095 2.08743 2.03346 2.15613 2.09156 2.17027 2.03239 2.08050 1.95808 1.88669 1.88095 1.90562 1.94618 1.88396 2.04116 1.92994 1.93280 1.95033 1.85253 1.89817 1.89701 1.91738 1.92370 1.94509 1.89659 1.88750 1.89249 2.05071 2.19081 2.04001 2.13614 2.02173 2.12531 2.12205 2.08997 2.07112 2.11173 2.02123 2.15020 2.10752 2.09001 2.08565 2.05943 2.12216 2.10153 2.13333 2.08216 2.06741 1.95471 1.98488 1.82061 1.95836 1.85716 1.87609 1.89321 1.89423 1.88924 1.93116 1.92641 1.92843 1.88898 1.90411 1.89561 1.91599 1.93137 1.92706 -0.02696 3.12997 3.06690 -0.05936 0.01612 -3.11899 -3.07591 0.07216 -3.00950 0.10634 0.08076 -3.08659 0.01540 -3.12850 3.14146 -0.00244 0.00893 3.13739 -3.13038 -0.00192 -0.01928 3.05341 3.13556 -0.07493 0.00639 3.14134 -3.06900 0.06595 0.48473 -1.61738 2.63373 -2.72794 1.45313 -0.57895 -2.63325 0.51447 -3.12437 -1.07589 1.04172 -1.03326 1.01522 3.13283 1.04699 3.09547 -1.07011 1.06823 -3.12555 -1.02342 -1.06638 1.02302 3.12516 3.09835 -1.09543 1.00670 0.57062 -2.63482 2.72687 -0.47857 -1.46324 1.61451 -0.52418 2.61725 -0.06154 3.08022 3.13831 -0.00312 -3.05920 0.07195 0.01889 -3.13314 3.12364 -0.01109 -0.01811 3.13035 -0.01395 3.12816 3.13797 -0.00310 0.02300 -3.13092 -3.12598 0.00329 1.75718 -2.28293 -0.24428 -1.37738 0.86569 2.90435 -0.00734 -3.13676 3.13373 0.00432 1.13729 -3.04677 -0.95324 -1.11970 0.97942 3.07295 3.11623 -1.06784 1.02570 2.98920 -1.20989 0.89149 -1.05277 1.03132 3.13270 0.98314 3.06724 -1.11457 0.00000 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 0.00002 -0.00000 0.00000 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 0.00001 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 -0.00000 0.00000 -0.00000 0.00001 -0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00011 0.00009 -0.00003 -0.00003 0.00006 -0.00004 -0.00003 0.00005 0.00002 -0.00002 0.00002 0.00012 0.00008 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00008 -0.00003 -0.00005 0.00008 -0.00012 0.00004 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00004 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00010 0.00008 -0.00001 -0.00009 -0.00009 -0.00017 0.00005 0.00006 0.00013 0.00014 0.00002 0.00009 0.00004 0.00011 -0.00007 -0.00010 -0.00015 -0.00017 0.00008 -0.00001 0.00011 0.00001 -0.00004 0.00004 0.00006 0.00014 0.00044 0.00046 0.00042 0.00034 0.00035 0.00032 -0.00052 -0.00059 -0.00003 -0.00004 -0.00005 -0.00008 -0.00009 -0.00010 -0.00005 -0.00006 -0.00007 -0.00016 -0.00014 -0.00014 -0.00010 -0.00008 -0.00009 -0.00010 -0.00008 -0.00009 -0.00035 -0.00038 -0.00038 -0.00041 -0.00035 -0.00038 0.00057 0.00048 -0.00009 0.00000 -0.00006 0.00004 -0.00004 -0.00004 -0.00007 -0.00007 0.00012 0.00012 0.00002 0.00003 0.00004 0.00007 0.00004 0.00007 -0.00005 -0.00013 -0.00006 -0.00014 0.00004 0.00008 0.00010 0.00005 0.00009 0.00011 0.00002 0.00009 -0.00001 0.00006 -0.00000 0.00003 0.00003 -0.00006 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00026 -0.00031 -0.00028 -0.00023 -0.00028 -0.00025 -0.00027 -0.00032 -0.00030 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00011 0.00009 -0.00003 -0.00003 0.00006 -0.00004 -0.00003 0.00005 0.00002 -0.00002 0.00002 0.00012 0.00008 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00003 0.00008 -0.00003 -0.00005 0.00008 -0.00012 0.00004 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00004 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00010 0.00008 -0.00001 -0.00009 -0.00009 -0.00017 0.00005 0.00006 0.00013 0.00014 0.00002 0.00009 0.00004 0.00011 -0.00007 -0.00010 -0.00015 -0.00017 0.00008 -0.00001 0.00011 0.00001 -0.00004 0.00004 0.00006 0.00014 0.00044 0.00046 0.00042 0.00034 0.00035 0.00032 -0.00052 -0.00059 -0.00003 -0.00004 -0.00005 -0.00008 -0.00009 -0.00010 -0.00005 -0.00006 -0.00007 -0.00016 -0.00014 -0.00014 -0.00010 -0.00008 -0.00009 -0.00010 -0.00008 -0.00009 -0.00035 -0.00038 -0.00038 -0.00041 -0.00035 -0.00038 0.00057 0.00048 -0.00009 0.00000 -0.00006 0.00004 -0.00004 -0.00004 -0.00007 -0.00007 0.00012 0.00012 0.00002 0.00003 0.00004 0.00007 0.00004 0.00007 -0.00005 -0.00013 -0.00006 -0.00014 0.00004 0.00008 0.00010 0.00005 0.00009 0.00011 0.00002 0.00009 -0.00001 0.00006 -0.00000 0.00003 0.00003 -0.00006 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00026 -0.00031 -0.00028 -0.00023 -0.00028 -0.00025 -0.00027 -0.00032 -0.00030 2.65512 2.65037 2.90600 2.61745 2.04905 2.62692 2.04657 2.63658 2.04635 2.62609 2.89226 2.61325 2.89328 2.92372 2.88147 2.57215 2.06254 2.06121 2.06487 2.06497 2.06542 2.06478 2.62326 2.63114 2.62228 2.62934 2.04528 2.61290 2.78020 2.62384 2.04543 2.04665 2.26575 2.25414 2.83012 2.82323 1.94301 2.05615 2.05758 2.05592 2.05674 2.05548 2.05535 2.03022 2.09569 2.15622 2.11693 2.07146 2.09469 2.09040 2.10345 2.08933 2.12475 2.07099 2.08737 2.03346 2.15602 2.09165 2.17024 2.03236 2.08056 1.95804 1.88666 1.88100 1.90564 1.94616 1.88398 2.04128 1.93002 1.93278 1.95032 1.85249 1.89815 1.89702 1.91735 1.92374 1.94510 1.89660 1.88750 1.89247 2.05079 2.19078 2.03996 2.13622 2.02161 2.12535 2.12208 2.08996 2.07110 2.11173 2.02122 2.15021 2.10752 2.09003 2.08564 2.05941 2.12218 2.10152 2.13330 2.08217 2.06744 1.95470 1.98492 1.82061 1.95837 1.85711 1.87609 1.89323 1.89421 1.88920 1.93120 1.92640 1.92846 1.88900 1.90411 1.89565 1.91594 1.93137 1.92706 -0.02693 3.12997 3.06700 -0.05928 0.01611 -3.11908 -3.07600 0.07199 -3.00945 0.10639 0.08089 -3.08645 0.01541 -3.12841 3.14149 -0.00233 0.00886 3.13729 -3.13053 -0.00209 -0.01920 3.05340 3.13567 -0.07492 0.00635 3.14138 -3.06894 0.06609 0.48517 -1.61693 2.63415 -2.72761 1.45348 -0.57863 -2.63377 0.51388 -3.12440 -1.07593 1.04167 -1.03333 1.01513 3.13274 1.04694 3.09541 -1.07018 1.06807 -3.12569 -1.02356 -1.06648 1.02294 3.12507 3.09825 -1.09552 1.00661 0.57027 -2.63520 2.72649 -0.47898 -1.46359 1.61412 -0.52361 2.61773 -0.06163 3.08022 3.13825 -0.00308 -3.05924 0.07192 0.01883 -3.13320 3.12375 -0.01097 -0.01809 3.13038 -0.01391 3.12823 3.13801 -0.00303 0.02295 -3.13105 -3.12604 0.00315 1.75722 -2.28285 -0.24417 -1.37733 0.86578 2.90446 -0.00732 -3.13666 3.13372 0.00438 1.13729 -3.04674 -0.95321 -1.11976 0.97939 3.07292 3.11618 -1.06784 1.02569 2.98895 -1.21020 0.89121 -1.05300 1.03104 3.13244 0.98287 3.06691 -1.11487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001329 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.596875e-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 30 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 31 35 41 32 33 34 36 37 38 1.405 1.4025 1.5378 1.3851 1.0843 1.3901 1.083 1.3952 1.0829 1.3897 1.5305 1.3829 1.531 1.5472 1.5248 1.3611 1.0915 1.0907 1.0927 1.0927 1.093 1.0926 1.3882 1.3923 1.3876 1.3914 1.0823 1.3827 1.4712 1.3885 1.0824 1.083 1.199 1.1928 1.4976 1.494 1.0282 1.0881 1.0888 1.0879 1.0884 1.0877 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 23 23 23 31 31 35 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 30 30 30 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 40 31 35 41 35 41 41 32 33 34 33 34 34 36 37 38 37 38 38 116.3217 120.0749 123.5426 121.291 118.6862 120.017 119.7722 120.5196 119.7081 121.738 118.6569 119.6008 116.5085 123.5371 119.8374 124.3473 116.4475 119.2041 112.1896 108.0995 107.7704 109.1839 111.5079 107.9427 116.9501 110.5773 110.7416 111.7456 106.1423 108.757 108.6904 109.8576 110.2198 111.4457 108.6667 108.1457 108.4318 117.4971 125.5242 116.8841 122.3921 115.8366 121.7713 121.5846 119.7465 118.6662 120.9931 115.808 123.1976 120.752 119.7488 119.4991 117.9966 121.5905 120.409 122.2309 119.2991 118.4541 111.9967 113.7253 104.3134 112.2056 106.4074 107.4922 108.4731 108.5314 108.2455 110.6475 110.3754 110.491 108.2308 109.0972 108.6107 109.7781 110.6594 110.4121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 6 6 29 29 2 2 29 29 2 2 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 21 26 26 26 22 22 27 27 23 23 23 35 35 35 41 41 41 23 23 23 31 31 31 41 41 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 23 23 24 24 24 24 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 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 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 3 7 3 7 5 11 5 11 39 40 39 40 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 41 31 35 41 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 -1.5446 179.3339 175.7205 -3.4011 0.9239 -178.7051 -176.2364 4.1345 -172.4318 6.0926 4.6269 -176.8487 0.8821 -179.2498 179.9921 -0.1398 0.5115 179.7592 -179.3577 -0.11 -1.1047 174.9474 179.6546 -4.2933 0.3661 179.9856 -175.8406 3.7789 27.7732 -92.6691 150.9016 -156.2997 83.258 -33.1713 -150.8741 29.4768 -179.0132 -61.6439 59.6862 -59.2013 58.1681 179.4981 59.988 177.3574 -61.3125 61.2051 -179.0811 -58.6378 -61.0989 58.615 179.0583 177.5224 -62.7637 57.6796 32.6942 -150.964 156.2381 -27.42 -83.8375 92.5043 -30.0336 149.9575 -3.5259 176.4836 179.8118 -0.1787 -175.2794 4.1226 1.0825 -179.5155 178.9713 -0.6355 -1.0376 179.3556 -0.7994 179.2305 179.7923 -0.1778 1.3179 -179.3886 -179.1052 0.1883 100.679 -130.8024 -13.996 -78.9181 49.6005 166.4069 -0.4206 -179.7228 179.5496 0.2473 65.162 -174.5672 -54.6166 -64.1543 56.1165 176.0671 178.5467 -61.1825 58.7681 171.2687 -69.3216 51.0786 -60.3195 59.0902 179.4904 56.33 175.7396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.405033 0.000000 2.431907 1.385098 0.000000 2.805181 2.400639 1.390111 0.000000 2.469322 2.811882 2.433008 1.395214 0.000000 1.402512 2.385101 2.747501 2.368245 1.389673 0.000000 2.147659 1.084311 2.144032 3.384678 3.896187 3.371320 0.000000 3.413714 2.148240 1.082998 2.144173 3.406551 3.830431 2.477521 0.000000 3.887879 3.373237 2.132804 1.082884 2.147521 3.358436 4.266930 2.446158 0.000000 3.850735 4.339242 3.855232 2.578483 1.530506 2.527861 5.423141 4.719995 2.796926 0.000000 2.367922 3.635096 4.130076 3.640176 2.391425 1.382888 4.509509 5.213058 4.530081 2.829705 0.000000 4.987107 5.167085 4.335195 2.955775 2.540967 3.799121 6.223290 4.955339 2.614305 1.531040 4.267917 0.000000 5.921948 6.205120 5.407408 4.020881 3.487352 4.647185 7.272245 6.022414 3.639157 2.170254 4.877071 1.091452 0.000000 5.216036 5.138899 4.099960 2.762322 2.811140 4.186187 6.145104 4.534828 2.090447 2.171785 4.884582 1.090741 1.744407 0.000000 5.059200 5.175188 4.342996 3.077454 2.811787 3.980452 6.188246 4.909149 2.748232 2.185783 4.507346 1.092684 1.775445 1.774129 0.000000 4.472058 4.978511 4.544081 3.378456 2.491495 3.240927 6.013492 5.358475 3.529752 1.547186 3.355953 2.508915 2.742551 2.736361 3.479353 0.000000 4.676465 4.899335 4.276918 3.175507 2.731814 3.644268 5.881112 4.932404 3.140414 2.176334 4.076561 2.752139 3.094620 2.527196 3.759164 1.092733 0.000000 5.495639 6.049352 5.576557 4.341271 3.451663 4.203499 7.093921 6.358508 4.343827 2.181122 4.103111 2.737434 2.516887 3.055739 3.754045 1.092972 1.775718 0.000000 4.144086 4.853014 4.709826 3.765125 2.734495 3.002713 5.827682 5.608986 4.169390 2.196312 2.861444 3.473812 3.749311 3.753172 4.341703 1.092630 1.769627 1.773017 0.000000 4.177503 5.021835 4.859346 3.750548 2.468196 2.802300 6.068585 5.823143 4.139517 1.524801 2.409171 2.526048 2.779505 3.475117 2.807990 2.484422 3.441330 2.743891 2.720320 0.000000 3.549407 4.686751 4.916887 4.116080 2.748038 2.339044 5.635611 5.972306 4.794402 2.491320 1.361108 3.767324 4.148860 4.615160 3.959023 3.205597 4.150484 3.648115 2.957911 1.388188 0.000000 5.509138 6.340156 6.104227 4.927507 3.760514 4.162871 7.381324 7.012470 5.134468 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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= 3.61D-14 1.00D-09 XBig12= 1.23D+02 3.98D+00. AX will form 60 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.61D-14 1.00D-09 XBig12= 1.06D+01 3.61D-01. 123 vectors produced by pass 2 Test12= 3.61D-14 1.00D-09 XBig12= 2.67D-01 8.65D-02. 123 vectors produced by pass 3 Test12= 3.61D-14 1.00D-09 XBig12= 2.60D-03 7.35D-03. 123 vectors produced by pass 4 Test12= 3.61D-14 1.00D-09 XBig12= 2.12D-05 4.53D-04. 123 vectors produced by pass 5 Test12= 3.61D-14 1.00D-09 XBig12= 1.46D-07 2.80D-05. 118 vectors produced by pass 6 Test12= 3.61D-14 1.00D-09 XBig12= 9.21D-10 3.40D-06. 45 vectors produced by pass 7 Test12= 3.61D-14 1.00D-09 XBig12= 5.06D-12 2.11D-07. 3 vectors produced by pass 8 Test12= 3.61D-14 1.00D-09 XBig12= 2.86D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 904 with 126 vectors. Isotropic polarizability for W= 0.000000 244.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 67 68 69 70 71 72 73 74 75 76 O O O O O V V V V V -0.448763 -0.407002 -0.398459 -0.387770 -0.361182 -0.059194 -0.024592 -0.010411 -0.004858 0.009770 1.582383 1.222627 1.214825 1.157896 1.531971 0.931956 1.351835 1.348265 0.267517 0.217838 8.114699561519D+02 PT91685.300S 2024-02-12T21:19:40.000 -10.40910 -10.40801 -10.37370 -10.37158 -10.36909 -10.35898 -10.35662 -10.35543 -10.35006 -10.34553 -10.33476 -10.32789 -10.32244 -10.32172 -6.90078 -1.27974 -1.20179 -1.04597 -1.02826 -0.98351 -0.94527 -0.92502 -0.92150 -0.90030 -0.88552 -0.87003 -0.83814 -0.81243 -0.80039 -0.77367 -0.75272 -0.72797 -0.71468 -0.71113 -0.67742 -0.66751 -0.65598 -0.63653 -0.63089 -0.62132 -0.61767 -0.60781 -0.58982 -0.58737 -0.58413 -0.57678 -0.57190 -0.56330 -0.55278 -0.54478 -0.53994 -0.53677 -0.52780 -0.51786 -0.51568 -0.50438 -0.49600 -0.48635 -0.47922 -0.47327 -0.45884 -0.44876 -0.40700 -0.39846 -0.38777 -0.36118 -0.05919 -0.02459 -0.01041 -0.00486 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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 1.10435 0.88481 0.23481 0.23039 0.17541 0.74735 0.54235 0.53029 0.45271 0.45592 0.19896 0.15011 0.39788 -0.01051 -0.21491 -0.28438 -0.00668 0.00447 0.00580 0.00729 0.02130 0.01496 1.10451 0.88462 0.23176 0.23683 0.16226 0.76501 0.52518 0.53346 0.41441 0.46077 0.16096 0.25933 0.32439 -0.13257 -0.02543 0.16699 0.01188 0.00512 0.01069 0.00571 0.02179 0.01763 1.10438 0.88470 0.22997 0.23644 0.17531 0.75363 0.52058 0.52961 0.44528 0.44990 0.25066 0.15357 0.35643 0.31904 0.10001 0.14768 0.01944 0.00397 0.00554 0.00978 0.02044 0.01765 1.10446 0.88463 0.22829 0.23996 0.16669 0.76152 0.51887 0.53558 0.42339 0.46653 0.21358 0.21272 0.32988 -0.16822 0.08517 0.19242 0.01014 0.00532 0.00756 0.00892 0.01548 0.02173 1.10438 0.88475 0.23113 0.22329 0.18407 0.75251 0.52271 0.51646 0.46094 0.38778 0.21424 0.16008 0.34364 -0.33941 -0.00523 -0.11943 -0.00716 0.00638 0.00892 0.01122 0.01710 0.02329 1.10464 0.88452 0.18465 0.25296 0.17775 0.76657 0.45344 0.55649 0.45088 0.44743 0.03944 0.15106 0.31674 0.12714 0.06249 -0.04562 0.09494 0.00947 0.02014 0.01558 0.03741 0.03361 0.27199 0.48490 0.01478 -0.07278 0.00467 0.01437 0.00534 0.27137 0.49035 0.01050 -0.05637 0.01336 0.00486 0.00652 0.27226 0.48806 0.03513 -0.01550 0.00995 0.00990 0.00554 1.10446 0.88498 0.20246 0.20562 0.21041 0.72675 0.50018 0.50616 0.52021 0.53129 0.25278 0.27215 0.31074 -0.38786 0.12409 0.14454 -0.16933 0.02016 0.01412 0.01507 0.02168 0.01263 1.08447 0.90862 0.30627 0.31091 0.35916 0.98371 0.66455 0.67191 0.74766 0.87416 0.45695 0.44755 0.59984 -0.08196 -0.10452 -0.07229 -0.06319 0.00204 0.00291 0.00294 0.00524 0.00240 1.10425 0.88495 0.21626 0.21375 0.21717 0.73149 0.51047 0.50719 0.51294 0.50070 0.32117 0.29890 0.30830 0.16188 -0.01196 -0.01080 -0.01828 0.01469 0.00473 0.00551 0.01313 0.00591 0.27177 0.47959 0.05198 -0.00205 0.00549 0.01214 0.00524 0.27178 0.47783 0.04741 -0.00392 0.01262 0.00513 0.00519 0.27074 0.47468 0.02202 0.00081 0.00459 0.00454 0.01266 1.10431 0.88484 0.22065 0.22027 0.20156 0.73734 0.51833 0.51738 0.48589 0.48054 0.34780 0.34171 0.21213 0.33550 0.04716 0.04582 0.04443 0.01103 0.00806 0.00894 0.01062 0.00551 0.27075 0.47686 0.03137 -0.00024 0.01233 0.00506 0.00473 0.27097 0.47881 0.03209 -0.00179 0.00528 0.01194 0.00484 0.27163 0.48085 0.03791 -0.01748 0.00734 0.00804 0.00680 1.10441 0.88470 0.22691 0.23120 0.17873 0.75682 0.52440 0.52290 0.45027 0.37857 0.18936 0.18383 0.33629 -0.13090 0.00159 -0.19581 0.06123 0.00629 0.01154 0.00953 0.01791 0.02412 1.10448 0.88461 0.24043 0.20318 0.18557 0.75985 0.53435 0.48111 0.47074 0.39542 0.14153 0.01232 0.31174 -0.07764 0.09143 0.01435 0.11301 0.01021 0.01644 0.02179 0.03914 0.03131 1.10443 0.88465 0.23743 0.23002 0.17004 0.75725 0.53173 0.52138 0.43251 0.47455 0.18701 0.22540 0.33762 -0.33859 0.07407 0.08723 0.04265 0.00497 0.00940 0.00657 0.01612 0.02114 1.10437 0.88466 0.22628 0.20586 0.20657 0.74775 0.51328 0.48787 0.50975 0.39926 0.15542 0.08106 0.39585 -0.27057 -0.08021 0.09461 -0.15311 0.00747 0.01328 0.01007 0.02533 0.02690 1.10440 0.88471 0.23577 0.22996 0.17341 0.75472 0.52923 0.52223 0.44219 0.44494 0.16922 0.24782 0.34891 0.29405 0.05367 0.05527 0.02798 0.00402 0.01017 0.00599 0.01814 0.01983 0.27154 0.48710 0.03280 -0.01632 0.00823 0.01162 0.00568 1.10437 0.88464 0.23530 0.23138 0.17585 0.75297 0.52726 0.52288 0.44558 0.46379 0.24930 0.15948 0.34415 0.52875 0.12466 -0.03113 0.03149 0.00553 0.00488 0.01216 0.02081 0.01458 0.27091 0.48766 -0.00017 -0.06715 0.00582 0.01267 0.00639 0.27002 0.48716 0.02370 -0.00612 0.01515 0.00452 0.00592 1.13286 0.85387 0.20809 0.21691 0.02801 0.67573 0.41011 0.43105 0.07659 0.46991 0.17607 0.23315 0.04899 0.12918 0.05467 0.00998 0.00246 0.00550 0.00593 0.00573 0.02403 0.01626 1.09541 0.89600 0.26516 0.26358 0.25575 0.85786 0.61479 0.61325 0.60527 0.67794 0.41331 0.40018 0.38559 -0.48763 -0.04532 0.05780 -0.07189 0.00967 0.00786 0.00633 0.00409 0.01050 1.10440 0.88477 0.22243 0.23593 0.17690 0.74355 0.52773 0.55372 0.44456 0.53339 0.30965 0.34863 0.15928 0.10593 0.00638 0.05021 -0.03443 0.01630 0.01678 0.00430 0.00561 0.01204 0.27026 0.46691 -0.01188 -0.00551 0.00903 0.00964 0.00309 0.26993 0.46893 0.00913 -0.00502 0.00654 0.01187 0.00346 0.26948 0.46946 -0.01129 0.00213 0.00844 0.00506 0.00836 1.10439 0.88481 0.20619 0.23214 0.19814 0.74081 0.49934 0.54626 0.48314 0.54257 0.25081 0.34345 0.22101 0.06273 -0.00465 0.00175 -0.02551 0.01239 0.01817 0.00457 0.00723 0.01257 0.26988 0.46845 0.00187 0.00535 0.00567 0.01250 0.00371 0.27077 0.46755 0.01128 0.00141 0.00965 0.00864 0.00376 0.26942 0.46927 -0.01139 -0.00461 0.00555 0.00465 0.01167 0.26451 0.57005 0.21376 -0.06910 0.00960 0.00319 0.00083 0.26310 0.55462 0.16294 -0.02769 0.00298 0.01045 0.00066 0.25959 0.37138 -0.01451 -0.07437 0.01783 0.01629 0.00655 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 0.357328 -0.145296 -0.734004 -0.264615 0.418351 -0.141721 0.276734 0.259414 0.194660 -0.023293 -0.109342 -0.492361 0.175819 0.183963 0.209971 -0.789817 0.199152 0.197853 0.204908 0.226134 0.014611 -0.017558 0.408264 -0.576641 0.199354 -0.808669 0.283877 0.199648 -0.215097 0.164493 -0.428084 0.258457 0.235164 0.248363 -0.342307 0.232564 0.226933 0.255444 0.007165 0.032942 0.417238 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 0.357328 0.131438 -0.474590 -0.069955 0.418351 -0.141721 -0.023293 -0.109342 0.077392 -0.187905 0.226134 0.014611 0.181796 0.408264 -0.292764 -0.609021 -0.174989 0.581731 0.313901 0.372634 1.00000 290.159 -0.577 284.543 9.098 5.041 158.626 265.360 4.326 264.793 8.828 7.894 171.132 -3.2370 -0.0007 -0.0005 -0.0005 21.2233 23.9234 44.2667 60.1214 90.9739 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 41.8893 59.3216 90.8424 98.4848 145.1444 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