Gaussian 16 GINC-JIGEN STEFANO 1a_optimization_1 ES64L-G16RevC.02 1-Apr-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 48 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 361.24736099999984 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;25;26;27;28;14;16;15;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nC0C0C0C0C0C0C0C0C0C0C0C0C0N0P0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3159,4.2847,-.1918;-2.1385,3.5924,.6993;-2.2336,2.2052,.6407;-1.5106,1.4782,-.3258;-.6809,2.1894,-1.2168;-.5869,3.5751,-1.1482;-1.5289,.0094,-.3477;-2.6712,-.8383,-.1049;-3.9971,-.3387,-.1393;-5.0804,-1.181,.0755;-4.888,-2.545,.3172;-3.5885,-3.0593,.3328;-2.4966,-2.2268,.1232;-.3174,-.5777,-.6725;2.486,-1.4205,2.1981;1.9639,-1.832,3.5389;3.3597,.1677,2.2178;3.045,1.0454,3.2627;3.6062,2.3197,3.2877;4.4821,2.7161,2.276;4.8058,1.8369,1.2412;4.2437,.5627,1.207;3.4949,-2.6759,1.3822;4.1548,-3.5982,2.2042;4.9591,-4.5836,1.6356;5.1003,-4.6546,.2491;4.434,-3.744,-.5723;3.6282,-2.7554,-.0104;2.3556,.7261,4.0474;4.4939,-.1189,.3906;3.3566,3.0071,4.0988;5.497,2.1466,.4543;4.918,3.7177,2.295;4.0293,-3.5449,3.2881;3.0947,-2.0527,-.6537;5.4734,-5.3021,2.2775;4.5369,-3.8074,-1.6578;5.7295,-5.4293,-.1954;-4.1758,.715,-.3588;-1.4909,-2.6506,.1573;-6.0923,-.7698,.0426;-3.4233,-4.1239,.5153;-5.7442,-3.2022,.485;-2.8466,1.6749,1.3719;-.109,1.642,-1.9686;-2.701,4.1374,1.4611;.0614,4.1064,-1.849;-1.2391,5.373,-.1369; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-11046.inp" -scrdir="/tmp/" chk=31-3diss_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64GB nproc=16 #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 1/18=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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1a_optimization_1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 12 12 12 12 12 12 12 12 12 12 12 12 12 14 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) 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 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 6 48 3 46 4 44 5 7 6 45 47 8 14 9 13 10 39 11 41 12 43 13 42 40 35 16 17 23 18 22 19 29 20 31 21 33 22 32 30 24 28 25 34 26 36 27 38 28 37 35 1.3963 1.3964 1.0924 1.3918 1.0926 1.409 1.0917 1.41 1.4691 1.3906 1.0917 1.0925 1.443 1.3849 1.4172 1.4179 1.3889 1.0911 1.3986 1.0928 1.3977 1.0922 1.3889 1.0927 1.0919 3.7173 1.4966 1.8127 1.8055 1.4004 1.3997 1.3927 1.0923 1.3957 1.0921 1.396 1.0925 1.3931 1.0921 1.0925 1.4006 1.4012 1.3933 1.0924 1.3955 1.0922 1.3956 1.0926 1.3938 1.0922 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 16 16 17 15 15 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 15 15 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 35 6 48 48 3 46 46 4 44 44 5 7 7 6 45 45 5 47 47 8 14 14 9 13 13 10 39 39 11 41 41 12 43 43 13 42 42 12 40 40 17 23 23 18 22 22 19 29 29 20 31 31 21 33 33 22 32 32 21 30 30 24 28 28 25 34 34 26 36 36 27 38 38 28 37 37 27 35 35 28 119.5168 120.2196 120.2627 120.5007 120.0631 119.4282 120.54 119.6266 119.7996 118.3657 121.3123 120.1485 120.749 119.3735 119.8775 120.3243 120.1327 119.543 126.4894 114.6096 118.877 121.9632 120.32 117.6651 120.807 119.9057 119.2731 120.7232 119.304 119.969 119.2511 120.3685 120.379 120.5803 120.0591 119.3601 120.9558 119.9037 119.1273 113.5357 114.1169 110.1678 116.6752 122.942 120.2542 119.7625 119.6466 120.5895 119.979 119.8149 120.2059 120.2702 119.8769 119.8527 120.0421 120.1485 119.809 119.6877 120.5458 119.7663 117.1232 122.8001 120.076 119.8762 119.7455 120.3767 119.992 119.8193 120.1879 120.2183 119.9063 119.8742 120.1013 120.1412 119.7563 119.7297 120.1714 120.0956 134.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 7 7 14 14 35 35 29 29 -1 -2 166.4176 estimate D2E/DX2|estimate D2E/DX2 176.2101 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 D111 D112 D113 D114 D115 D116 6 6 48 48 2 2 48 48 1 1 46 46 2 2 44 44 3 3 7 7 3 3 5 5 4 4 45 45 4 4 14 14 4 8 7 7 13 13 7 7 9 9 8 8 39 39 9 9 41 41 10 10 43 43 11 11 42 42 16 16 23 23 16 16 17 17 15 15 22 22 15 15 18 18 17 17 29 29 18 18 31 31 19 19 33 33 20 20 32 32 15 15 28 28 15 15 24 24 23 23 34 34 24 24 36 36 25 25 38 38 26 26 37 37 23 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 35 35 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 23 23 23 23 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 35 35 3 46 3 46 5 47 5 47 4 44 4 44 5 7 5 7 6 45 6 45 8 14 8 14 1 47 1 47 9 13 9 13 28 28 10 39 10 39 12 40 12 40 11 41 11 41 12 43 12 43 13 42 13 42 8 40 8 40 18 22 18 22 24 28 24 28 19 29 19 29 21 30 21 30 20 31 20 31 21 33 21 33 22 32 22 32 17 30 17 30 25 34 25 34 27 35 27 35 26 36 26 36 27 38 27 38 28 37 28 37 23 35 23 35 14 14 0.0995 179.0656 -179.552 -0.586 0.1724 -179.8727 179.8238 -0.2213 -0.5564 177.324 -179.5289 -1.6485 0.7249 175.9439 -177.1518 -1.9328 -0.4545 179.6578 -175.731 4.3813 39.8211 -141.9936 -145.0441 33.1412 0.0111 -179.9441 179.8983 -0.0569 16.1364 -166.5405 -161.9794 15.3437 122.2021 -49.1792 178.8882 0.2656 1.4971 -177.1255 -178.751 2.5823 -1.3151 -179.9818 -0.665 -179.9542 177.9662 -1.323 -0.3975 -179.9737 178.887 -0.6892 0.5816 -179.6924 -179.8423 -0.1163 0.2952 178.9721 -179.4327 -0.7558 -23.0593 161.0599 -152.4614 31.6577 -26.2034 153.5099 102.8846 -77.402 -175.4407 4.1282 0.5576 -179.8736 175.4495 -4.3786 -0.2891 179.8827 -0.2144 179.6181 -179.779 0.0534 -0.3961 179.7369 179.7721 -0.0948 0.6662 -179.5658 -179.4669 0.3012 -0.3216 179.5079 179.9096 -0.2609 -179.3804 1.0824 0.898 -178.6392 179.4217 -1.2339 -0.8731 178.4713 -0.3409 179.984 179.1934 -0.4817 -0.2398 -179.8547 179.4341 -0.1808 0.2638 -179.3415 179.8789 0.2736 0.2927 -179.0522 179.8995 0.5546 -41.221 138.121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 48 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 101 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00387 0.00538 0.00731 0.01068 0.01206 0.01437 0.01732 0.01797 0.01826 0.01922 0.01972 0.02020 0.02021 0.02047 0.02074 0.02091 0.02107 0.02122 0.02129 0.02129 0.02139 0.02143 0.02152 0.02154 0.02159 0.02164 0.02167 0.02171 0.02179 0.02182 0.02189 0.02190 0.02214 0.02262 0.02363 0.02364 0.02432 0.02501 0.02645 0.02715 0.02902 0.03215 0.04092 0.05291 0.11110 0.11364 0.14626 0.14970 0.15557 0.15842 0.15902 0.15968 0.15988 0.15994 0.15999 0.16000 0.16001 0.16005 0.16010 0.16014 0.16028 0.16056 0.16063 0.16144 0.16203 0.17205 0.18639 0.19577 0.20488 0.20911 0.21445 0.21818 0.21924 0.21992 0.22033 0.22101 0.22424 0.22938 0.23088 0.23387 0.23709 0.23826 0.24409 0.25744 0.26762 0.29304 0.32798 0.34458 0.34493 0.34503 0.34510 0.34516 0.34520 0.34538 0.34544 0.34552 0.34555 0.34562 0.34572 0.34585 0.34616 0.34659 0.34683 0.34743 0.34822 0.35197 0.35971 0.37181 0.38207 0.39798 0.40863 0.41412 0.41463 0.41989 0.42326 0.42348 0.42632 0.43972 0.44308 0.44964 0.45345 0.45420 0.45692 0.45949 0.46104 0.46281 0.46337 0.46625 0.46895 0.47148 0.47643 0.47776 0.48292 0.50148 0.76397 0.77664 3.20577 -3.12708513e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A77 A78 A79 A80 A81 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 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0.00008 0.00006 0.00035 0.00052 -0.00002 -0.00003 0.00001 -0.00000 0.00002 -0.00003 -0.00000 -0.00005 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00004 -0.00001 0.00004 0.00004 0.00009 0.00003 0.00007 0.00008 0.00006 0.00008 0.00007 0.00001 0.00004 -0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00092 -0.00091 2.63728 2.63629 2.06443 2.63151 2.06379 2.64620 2.06441 2.64613 2.83026 2.63233 2.06375 2.06407 2.82949 2.38400 2.64572 2.64946 2.63413 2.06384 2.63639 2.06408 2.63759 2.06446 2.63104 2.06386 2.06420 4.59167 2.86121 3.43289 3.43534 2.64801 2.64832 2.63323 2.06414 2.63603 2.06447 2.63857 2.06446 2.63106 2.06389 2.06365 2.64937 2.64931 2.63317 2.06426 2.63754 2.06450 2.63739 2.06463 2.63421 2.06412 2.06571 2.09427 2.09375 2.09516 2.09730 2.09750 2.08836 2.09385 2.09391 2.09517 2.08985 2.10129 2.08945 2.09550 2.08702 2.10065 2.09552 2.09725 2.09041 2.11308 2.07388 2.09602 2.10822 2.08678 2.08797 2.09445 2.09610 2.09262 2.09763 2.08860 2.09695 2.09393 2.09454 2.09472 2.09558 2.09807 2.08952 2.09677 2.08819 2.09812 1.95987 1.96879 1.92310 2.04567 2.14192 2.09171 2.09389 2.08500 2.10429 2.09585 2.08983 2.09750 2.09472 2.09518 2.09327 2.09825 2.09719 2.08771 2.09185 2.10711 2.08405 2.05736 2.13133 2.09298 2.09232 2.08818 2.10268 2.09659 2.08951 2.09709 2.09549 2.09388 2.09377 2.09763 2.09739 2.08810 2.09085 2.10252 2.08955 2.73088 2.17775 2.66333 -0.00017 3.13437 3.14107 -0.00758 -0.00844 3.13633 3.13351 -0.00491 0.00853 3.12558 -3.12605 -0.00899 -0.00828 3.05584 -3.12532 -0.06119 -0.00030 -3.13767 -3.06496 0.08086 0.69671 -2.42255 -2.52233 0.64159 0.00866 -3.13610 -3.13719 0.00124 0.60812 -2.55562 -2.55608 0.56337 1.74975 -0.66674 3.12103 -0.01541 0.00159 -3.13485 -3.12693 0.03014 -0.00722 -3.13333 0.00493 -3.13867 3.14138 -0.00222 -0.00585 3.13255 3.13776 -0.00702 0.00021 3.13594 -3.13819 -0.00246 0.00632 3.13235 -3.12943 -0.00341 -0.14088 3.09564 -2.35145 0.88507 -0.21409 2.86840 1.99147 -1.20923 -3.06504 0.07589 -0.01552 3.12541 3.05637 -0.06523 0.01212 -3.10947 0.01159 -3.13386 -3.12933 0.00840 -0.00426 3.13135 3.14121 -0.00636 0.00087 3.13222 -3.13475 -0.00340 -0.00482 3.11704 -3.13623 -0.01437 3.11655 -0.02770 0.03271 -3.11153 -3.11586 0.00051 -0.03455 3.08182 -0.01104 3.13152 3.13323 -0.00740 -0.00881 -3.14031 3.13181 0.00032 0.00694 -3.12332 3.13844 0.00817 0.01475 -3.10180 -3.13810 0.02853 -0.87705 2.23934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.001241 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.707128e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 6 48 3 46 4 44 5 7 6 45 47 8 14 9 13 10 39 11 41 12 43 13 42 40 35 16 17 23 18 22 19 29 20 31 21 33 22 32 30 24 28 25 34 26 36 27 38 28 37 35 1.3956 1.3951 1.0924 1.3925 1.0921 1.4003 1.0924 1.4003 1.4977 1.393 1.0921 1.0923 1.4973 1.2616 1.4001 1.402 1.3939 1.0921 1.3951 1.0923 1.3958 1.0925 1.3923 1.0921 1.0923 2.4297 1.5141 1.8166 1.8179 1.4013 1.4014 1.3934 1.0923 1.3949 1.0925 1.3963 1.0925 1.3923 1.0922 1.092 1.402 1.402 1.3934 1.0924 1.3957 1.0925 1.3956 1.0926 1.394 1.0923 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 16 16 17 15 15 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 15 15 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 35 6 48 48 3 46 46 4 44 44 5 7 7 6 45 45 5 47 47 8 14 14 9 13 13 10 39 39 11 41 41 12 43 43 13 42 42 12 40 40 17 23 23 18 22 22 19 29 29 20 31 31 21 33 33 22 32 32 21 30 30 24 28 28 25 34 34 26 36 36 27 38 38 28 37 37 27 35 35 28 119.9927 119.9626 120.0447 120.1672 120.1773 119.6542 119.9688 119.9722 120.0441 119.7395 120.3954 119.7168 120.0639 119.5775 120.3582 120.0644 120.164 119.7714 121.0687 118.825 120.0939 120.7926 119.5638 119.6316 120.0037 120.098 119.8977 120.1857 119.6678 120.1464 119.9729 120.0081 120.0187 120.0679 120.2108 119.7205 120.1364 119.645 120.2126 112.2927 112.8034 110.1844 117.2081 122.7228 119.8465 119.9711 119.4614 120.5675 120.0832 119.7388 120.1776 120.0187 120.0451 119.9352 120.2208 120.1598 119.6168 119.8544 120.7276 119.4082 117.8771 122.1181 119.9184 119.8816 119.6434 120.4748 120.1255 119.7197 120.1548 120.062 119.9706 119.9648 120.1859 120.1721 119.6388 119.7967 120.4665 119.7211 156.4734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 7 14 35 29 -1 124.7977 -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 D110 D111 D112 D113 D114 D115 6 6 48 48 2 2 48 48 1 1 46 46 2 2 44 44 3 3 7 7 3 3 5 5 4 4 45 45 4 4 14 14 4 8 7 7 13 13 7 7 9 9 8 8 39 39 9 9 41 41 10 10 43 43 11 11 42 42 16 16 23 23 16 16 17 17 15 15 22 22 15 15 18 18 17 17 29 29 18 18 31 31 19 19 33 33 20 20 32 32 15 15 28 28 15 15 24 24 23 23 34 34 24 24 36 36 25 25 38 38 26 26 37 37 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 35 35 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 23 23 23 23 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 35 3 46 3 46 5 47 5 47 4 44 4 44 5 7 5 7 6 45 6 45 8 14 8 14 1 47 1 47 9 13 9 13 28 28 10 39 10 39 12 40 12 40 11 41 11 41 12 43 12 43 13 42 13 42 8 40 8 40 18 22 18 22 24 28 24 28 19 29 19 29 21 30 21 30 20 31 20 31 21 33 21 33 22 32 22 32 17 30 17 30 25 34 25 34 27 35 27 35 26 36 26 36 27 38 27 38 28 37 28 37 23 35 23 35 14 -0.0131 179.5843 179.9691 -0.4335 -0.4808 179.7002 179.5371 -0.282 0.4891 179.0839 -179.1104 -0.5157 -0.4718 175.0893 -179.0655 -3.5045 -0.0205 -179.7756 -175.6119 4.633 39.9273 -138.7936 -144.5107 36.7684 0.4965 -179.6838 -179.7504 0.0694 34.8378 -146.4296 -146.4574 32.2752 100.2336 -38.2315 178.8228 -0.8815 0.091 -179.6133 -179.161 1.7286 -0.4134 -179.5239 0.2823 -179.8326 179.9873 -0.1276 -0.3349 179.482 179.7806 -0.4026 0.0117 179.6753 -179.8052 -0.1415 0.3626 179.468 -179.3027 -0.1973 -8.0745 177.3621 -134.73 50.7066 -12.2708 164.3436 114.0982 -69.2873 -175.6146 4.3455 -0.8873 179.0727 175.1194 -3.7359 0.6943 -178.1611 0.6622 -179.5582 -179.2974 0.4823 -0.2431 179.4135 179.9782 -0.3652 0.0501 179.4615 -179.6069 -0.1955 -0.277 178.5935 -179.6915 -0.8211 178.565 -1.5867 1.8732 -178.2785 -178.5261 0.0284 -1.9789 176.5755 -0.6319 179.4239 179.5212 -0.4231 -0.5046 -179.9267 179.4393 0.0172 0.3968 -178.9547 179.8189 0.4675 0.846 -177.7193 -179.7991 1.6356 -50.1987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0298321053 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 0 0 0 0 0 0 361.24736099999984 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4.964418 5.677979 6.975926 7.862117 7.692770 6.562330 5.457246 4.099999 0.000000 7.879744 7.370127 6.505228 6.161704 6.766410 7.596957 5.540512 5.979095 7.161910 7.876663 7.605099 6.528000 5.632001 4.951217 1.496602 0.000000 6.679588 6.653156 6.158138 5.648637 5.675389 6.206141 5.523168 6.540507 7.741678 8.811510 8.887944 7.889426 6.664582 4.736096 1.812720 2.773522 0.000000 6.437745 6.318837 6.006974 5.815411 5.937800 6.248765 5.918598 6.896692 7.942326 9.007642 9.192429 8.332830 7.160546 5.424633 2.743421 3.086206 1.400406 0.000000 6.339980 6.428170 6.412708 6.320452 6.219919 6.231878 6.702541 7.803132 8.753371 9.901026 10.229466 9.456673 8.241933 6.282819 4.053561 4.471835 2.415964 1.392653 0.000000 6.493674 6.861956 6.930767 6.649437 6.255737 6.177282 7.095278 8.334997 9.330688 10.557966 10.923170 10.112611 8.818672 6.525224 4.593635 5.349892 2.785223 2.414497 1.395662 0.000000 6.746933 7.183259 7.074544 6.517810 6.022496 6.149200 6.781862 8.054473 9.172220 10.402090 10.678282 9.760205 8.431415 5.978317 4.111888 5.178516 2.414818 2.795239 2.420911 1.395973 0.000000 6.835153 7.083029 6.706195 6.024935 5.724764 6.160908 6.003878 7.176320 8.398495 9.552949 9.686989 8.673255 7.374767 5.063299 2.829232 4.045952 1.399691 2.428055 2.796969 2.415923 1.393103 0.000000 8.606487 8.455402 7.562415 6.725266 6.918347 7.882859 5.953377 6.603762 7.994200 8.802180 8.451372 7.170989 6.138831 4.812330 1.805458 2.776258 2.966877 4.193610 5.347855 5.553950 4.701392 3.328585 0.000000 9.889849 9.673418 8.771213 8.016684 8.281504 9.229221 7.199417 7.716421 9.086721 9.780722 9.297449 7.984407 7.102961 6.115531 2.743569 3.114553 3.848895 4.890221 6.041220 6.323101 5.557948 4.279584 1.400620 0.000000 11.016430 10.867377 9.940385 9.080163 9.263863 10.250468 8.192899 8.676306 10.068853 10.714611 10.141999 8.779638 7.964241 7.015440 4.054363 4.490523 5.046944 6.164101 7.226033 7.343175 6.434357 5.213377 2.418117 1.393322 0.000000 11.012385 10.982510 10.049593 9.035765 9.078047 10.100699 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5.066605 7.201260 6.576192 9.357123 8.866428 10.044471 5.628596 5.057008 6.636682 6.172694 6.881445 4.977559 2.483415 4.312040 0.000000 8.539568 7.482007 6.276144 6.303752 7.533380 8.559338 5.385079 3.887964 3.407116 2.159704 1.092465 2.160389 3.405149 6.103938 6.220927 6.179736 7.582590 8.217938 9.354023 9.867414 9.343224 8.209563 6.881717 7.475425 8.286058 8.533614 8.004109 7.158459 7.988843 7.983086 9.979306 9.957033 10.824277 7.530940 6.945976 8.923901 8.446506 9.331577 4.306868 4.308954 2.490038 2.491846 0.000000 3.406216 2.156975 1.092437 2.164736 3.413394 3.885115 2.727944 2.814987 2.912849 3.883009 4.594260 4.535230 3.744281 3.838610 3.342212 3.825309 3.265526 3.531552 4.225758 4.621685 4.416575 3.763655 4.949996 6.069283 7.320999 7.622618 6.768430 5.386632 3.724245 4.107276 4.852045 5.140602 5.455546 6.120668 4.864848 8.211994 7.316698 8.689117 2.833603 4.216980 4.442944 5.430359 5.520395 0.000000 3.407494 3.882642 3.409953 2.159412 1.092088 2.161186 2.706118 4.059312 4.589444 5.964169 6.750843 6.405874 5.151362 2.682156 5.722421 7.018953 5.108590 5.962852 6.057919 5.323630 4.341552 4.205370 6.317655 7.718607 8.488197 8.063126 6.742645 5.735094 6.798736 3.782440 6.955589 4.059054 5.781023 8.321363 4.678412 9.570889 6.647368 8.892336 4.186049 5.216573 6.582065 7.285467 7.823056 4.312882 0.000000 2.161637 1.092111 2.153308 3.406467 3.882640 3.407706 4.665352 5.136226 5.003675 5.966683 6.891517 6.990832 6.196037 5.638383 5.088934 5.412146 4.165719 3.716422 3.581236 3.906037 4.326867 4.445664 6.752411 7.816829 9.103703 9.449548 8.598107 7.219359 4.010579 5.153870 3.789311 4.980916 4.319304 7.761382 6.672048 9.957390 9.121140 10.517946 4.471859 6.604675 6.225610 7.897099 7.742154 2.478646 4.974705 0.000000 2.161147 3.407840 3.885004 3.408557 2.155078 1.092258 4.659642 5.915713 6.135153 7.491086 8.486070 8.332362 7.141501 4.933946 6.898910 8.002679 5.735161 6.081300 5.633577 4.723387 4.260842 4.836347 7.821449 9.167476 10.077990 9.820759 8.590307 7.494795 6.965834 4.911120 6.265254 3.866624 4.730008 9.602836 6.549150 11.116366 8.606324 10.699191 5.430557 7.291965 7.895280 9.277299 9.524560 4.977372 2.487277 4.311720 0.000000 1.092450 2.159630 3.405715 3.885819 3.405383 2.160036 5.380768 6.322963 6.298918 7.496240 8.545848 8.566713 7.547018 6.054473 6.643332 7.349289 5.335585 5.103534 4.441414 3.961913 4.246459 4.937726 7.998329 9.205872 10.340094 10.418004 9.380183 8.108834 5.778204 5.496255 4.707242 4.365916 3.861543 9.361967 7.361062 11.281563 9.671762 11.410223 5.548022 7.835402 7.754222 9.526301 9.495061 4.306532 4.310356 2.490188 2.490868 0.000000 0.1996893 0.1643006 0.1153050 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 509 509 509 509 509 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 48 MxSgA2= 48. 1 2.0624 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 C C C C C C C C C C C C C N P O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 14 31 17 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.00374 0.00593 -0.00396 0.07398 -0.00458 0.00287 -0.08347 0.06944 -0.00618 0.00834 -0.00710 0.00632 -0.00336 0.32949 0.47408 0.11985 0.04877 0.00825 -0.00700 0.01083 -0.00683 0.00993 0.05578 0.01372 0.00046 0.00506 -0.00419 0.00491 -0.00070 -0.00062 0.00053 0.00058 -0.00087 -0.00036 -0.00034 0.00065 0.00017 -0.00039 0.00075 0.00097 -0.00025 -0.00024 0.00064 0.00051 0.00056 -0.00013 -0.00016 0.00032 -2.10302 3.33343 -2.22813 41.58411 -2.57349 1.61084 -46.92021 39.03056 -3.47448 4.68630 -3.98977 3.55266 -1.88860 53.22967 429.30139 -36.32717 27.41112 4.63894 -3.93657 6.08563 -3.84072 5.57881 31.35486 7.70986 0.25781 2.84202 -2.35748 2.75913 -1.55528 -1.39284 1.18725 1.28784 -1.95079 -0.79472 -0.75725 1.45544 0.38786 -0.87036 1.68302 2.17841 -0.56923 -0.54503 1.43265 1.13110 1.25344 -0.28623 -0.35318 0.72055 -0.75041 1.18945 -0.79505 14.83824 -0.91828 0.57479 -16.74230 13.92707 -1.23978 1.67219 -1.42365 1.26768 -0.67390 18.99367 153.18541 -12.96244 9.78097 1.65529 -1.40467 2.17150 -1.37046 1.99066 11.18819 2.75107 0.09199 1.01410 -0.84121 0.98452 -0.55496 -0.49700 0.42364 0.45953 -0.69609 -0.28357 -0.27021 0.51934 0.13840 -0.31057 0.60054 0.77731 -0.20312 -0.19448 0.51121 0.40360 0.44726 -0.10213 -0.12602 0.25711 -0.70149 1.11191 -0.74322 13.87097 -0.85842 0.53732 -15.65090 13.01919 -1.15896 1.56318 -1.33084 1.18504 -0.62997 17.75551 143.19953 -12.11744 9.14337 1.54738 -1.31310 2.02995 -1.28113 1.86089 10.45886 2.57173 0.08599 0.94800 -0.78637 0.92035 -0.51879 -0.46460 0.39602 0.42958 -0.65071 -0.26509 -0.25259 0.48548 0.12938 -0.29032 0.56140 0.72664 -0.18987 -0.18180 0.47788 0.37729 0.41810 -0.09548 -0.11781 0.24035 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 -0.009557 0.004535 -0.022405 -0.011783 -0.014191 0.002280 0.113809 0.021179 0.033474 -0.006632 0.025190 -0.008923 0.036198 -0.697839 0.527778 0.545199 -0.018077 0.023782 -0.012841 0.023911 -0.011189 0.008463 0.004196 -0.011590 -0.004880 0.010500 -0.004354 0.017787 -0.002498 0.002869 -0.000875 0.000103 -0.000668 -0.000724 0.001004 0.000023 0.000527 0.000567 0.006607 -0.000667 0.002774 -0.000405 0.000690 0.000559 -0.012540 0.000116 -0.001343 -0.000197 0.013478 -0.004696 0.013522 0.045468 0.025126 -0.002233 0.088285 -0.036830 0.013210 -0.012893 0.019692 -0.009772 0.013774 1.338104 -0.666687 -0.536802 0.050800 -0.008621 0.012935 -0.017025 0.012180 -0.015693 0.017353 0.028101 0.001142 0.003700 -0.001494 -0.004801 0.000320 -0.003317 0.001482 0.001479 0.004515 0.000128 -0.004115 0.000631 0.000008 0.001214 -0.003990 0.009524 -0.002099 0.001591 0.000225 -0.000048 0.012817 0.000339 0.002542 0.000197 -0.003920 0.000161 0.008883 -0.033685 -0.010935 -0.000047 -0.202094 0.015650 -0.046684 0.019525 -0.044882 0.018695 -0.049972 -0.640265 0.138909 -0.008397 -0.032724 -0.015161 -0.000094 -0.006886 -0.000991 0.007230 -0.021549 -0.016512 0.003739 -0.014200 0.005849 -0.012986 0.002178 0.000448 -0.000608 -0.001582 -0.003847 0.000597 0.003111 -0.000654 -0.000534 -0.001782 -0.002617 -0.008857 -0.000675 -0.001186 -0.000915 -0.000511 -0.000277 -0.000454 -0.001199 -0.000001 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 0.002087 -0.001458 0.004717 -0.035023 -0.014209 -0.002297 -0.021728 0.025133 -0.000650 0.001275 0.000052 0.003771 0.004393 1.189006 -0.254433 -0.207074 0.067414 -0.031078 0.015224 -0.022320 0.017164 -0.021126 -0.065427 0.012588 -0.015045 0.016685 -0.012465 0.010501 0.001379 0.001691 0.002010 0.002018 0.003073 -0.004902 -0.005113 -0.002136 -0.002216 -0.001886 -0.001644 0.016201 -0.000926 0.002429 -0.001952 -0.003964 0.000814 -0.001886 0.000364 -0.000678 -0.017032 0.011246 -0.018253 0.017724 -0.017836 0.009946 -0.082303 -0.018795 0.004650 0.002531 -0.003359 0.001548 -0.013823 0.127718 1.053161 0.800216 -0.016456 0.030999 -0.017540 0.039391 -0.018091 0.038280 -0.020310 -0.002711 -0.002649 0.001402 -0.002171 -0.000496 -0.000931 -0.002739 0.000054 -0.000070 0.002021 0.001051 -0.003791 0.000017 -0.001217 -0.001199 -0.000158 -0.003864 0.000034 -0.000292 0.000356 -0.002002 0.000429 -0.000582 0.000152 -0.000714 0.003120 0.002482 0.011890 -0.001421 -0.007589 -0.003007 0.015380 0.002299 -0.016517 0.007184 -0.011228 0.004737 -0.017327 -0.104104 -0.207787 -0.147712 0.019711 -0.014114 0.008939 -0.017052 0.009845 -0.027680 0.021078 -0.017186 0.001443 0.003511 0.000841 0.005259 0.003242 0.001158 0.000509 0.000650 -0.000542 -0.002712 0.001859 0.000106 0.001131 0.001680 0.000447 -0.010189 0.000380 -0.000682 -0.000130 0.002686 -0.014192 0.001384 -0.002134 -0.000145 0.7574 -0.0951 0.646 -0.6439 -0.2731 0.7147 -0.1085 0.9573 0.2681 -0.0243 0.0102 0.0141 -3.267 1.373 1.894 -1.166 0.49 0.676 -1.09 0.458 0.632 1 C 13 -0.5647 -0.4402 0.6981 -0.2984 0.8975 0.3246 0.7694 0.025 0.6382 -0.0105 -0.0033 0.0138 -1.409 -0.445 1.854 -0.503 -0.159 0.662 -0.47 -0.148 0.618 2 C 13 0.8741 -0.2027 0.4414 0.4368 0.7257 -0.5317 -0.2126 0.6575 0.7228 -0.0327 0.0076 0.0251 -4.39 1.026 3.364 -1.567 0.366 1.2 -1.464 0.342 1.122 3 C 13 -0.6002 -0.2153 0.7704 0.6674 0.396 0.6306 -0.4408 0.8926 -0.094 -0.0471 -0.0158 0.0629 -6.32 -2.123 8.442 -2.255 -0.757 3.012 -2.108 -0.708 2.816 4 C 13 0.7311 0.2544 0.6331 -0.6187 -0.1439 0.7723 -0.2876 0.9563 -0.0522 -0.0346 0.0048 0.0298 -4.641 0.64 4.001 -1.656 0.228 1.428 -1.548 0.213 1.335 5 C 13 -0.6437 0.1178 0.7561 0.2666 0.9607 0.0773 0.7173 -0.2514 0.6498 -0.009 -0.0031 0.0121 -1.205 -0.418 1.623 -0.43 -0.149 0.579 -0.402 -0.139 0.541 6 C 13 0.2356 -0.0316 0.9713 0.3982 0.9149 -0.0668 0.8865 -0.4025 -0.2281 -0.2226 0.0777 0.1449 -29.865 10.427 19.438 -10.657 3.721 6.936 -9.962 3.478 6.484 7 C 13 -0.3749 0.9157 -0.1449 0.4722 0.3231 0.8201 0.7978 0.239 -0.5535 -0.0475 0.0057 0.0417 -6.372 0.77 5.602 -2.274 0.275 1.999 -2.125 0.257 1.869 8 C 13 -0.0513 0.2477 0.9675 0.1079 0.9644 -0.2412 0.9928 -0.092 0.0762 -0.0512 0.0173 0.0339 -6.865 2.317 4.548 -2.45 0.827 1.623 -2.29 0.773 1.517 9 C 13 -0.0943 0.9754 -0.1991 0.9907 0.0723 -0.1148 0.0976 0.208 0.9732 -0.0145 -0.0068 0.0213 -1.943 -0.917 2.86 -0.693 -0.327 1.021 -0.648 -0.306 0.954 10 C 13 0.0458 0.166 0.9851 -0.1564 0.9751 -0.157 0.9866 0.1469 -0.0706 -0.0469 0.0215 0.0254 -6.298 2.884 3.413 -2.247 1.029 1.218 -2.101 0.962 1.139 11 C 13 -0.6288 0.773 -0.0839 0.7739 0.6117 -0.164 0.0755 0.1681 0.9829 -0.0134 -0.0063 0.0196 -1.792 -0.841 2.633 -0.639 -0.3 0.94 -0.598 -0.281 0.878 12 C 13 0.1335 0.2308 0.9638 -0.3185 0.9309 -0.1788 0.9385 0.2831 -0.1978 -0.056 0.0156 0.0404 -7.52 2.093 5.426 -2.683 0.747 1.936 -2.508 0.698 1.81 13 C 13 0.8804 -0.4087 -0.2405 0.2252 -0.086 0.9705 0.4173 0.9086 -0.0163 -1.2847 -0.6014 1.8861 -49.546 -23.195 72.741 -17.679 -8.276 25.956 -16.527 -7.737 24.264 14 N 14 -0.6498 -0.1438 0.7463 0.0233 0.9777 0.2087 0.7597 -0.153 0.632 -0.7381 -0.7171 1.4552 -159.557 -155.025 314.581 -56.934 -55.317 112.25 -53.222 -51.711 104.933 15 P 31 -0.5724 0.0554 0.8181 0.1535 0.9873 0.0406 0.8054 -0.1488 0.5737 -0.5783 -0.5751 1.1534 41.849 41.612 -83.46 14.933 14.848 -29.781 13.959 13.88 -27.839 16 O 17 0.7188 -0.4697 0.5125 -0.4707 0.2137 0.856 0.5116 0.8566 0.0675 -0.0739 -0.0188 0.0926 -9.912 -2.517 12.429 -3.537 -0.898 4.435 -3.306 -0.839 4.146 17 C 13 -0.5746 -0.2876 0.7662 0.2272 0.8434 0.487 0.7863 -0.4539 0.4193 -0.0331 -0.0251 0.0583 -4.443 -3.374 7.817 -1.585 -1.204 2.789 -1.482 -1.125 2.607 18 C 13 0.7692 -0.3648 0.5247 -0.5076 0.1499 0.8484 0.3882 0.9189 0.0698 -0.032 0.012 0.02 -4.297 1.608 2.69 -1.533 0.574 0.96 -1.433 0.536 0.897 19 C 13 -0.5012 0.1886 0.8445 0.387 0.9218 0.0238 0.774 -0.3387 0.535 -0.0341 -0.0268 0.0609 -4.572 -3.601 8.173 -1.631 -1.285 2.916 -1.525 -1.201 2.726 20 C 13 0.7447 -0.3966 0.5367 -0.4848 0.2311 0.8435 0.4586 0.8884 0.0202 -0.0334 0.0121 0.0213 -4.478 1.624 2.854 -1.598 0.58 1.018 -1.494 0.542 0.952 21 C 13 -0.276 0.6727 0.6865 0.7215 0.6169 -0.3145 0.6351 -0.4085 0.6556 -0.0353 -0.0263 0.0616 -4.734 -3.528 8.262 -1.689 -1.259 2.948 -1.579 -1.177 2.756 22 C 13 0.7463 0.6647 0.0342 0.1522 -0.2205 0.9634 -0.648 0.7138 0.2657 -0.055 -0.0296 0.0846 -7.382 -3.97 11.352 -2.634 -1.416 4.051 -2.462 -1.324 3.787 23 C 13 -0.1797 0.3553 0.9173 0.9506 -0.1773 0.2549 0.2532 0.9178 -0.3059 -0.0226 -0.0147 0.0373 -3.038 -1.968 5.006 -1.084 -0.702 1.786 -1.013 -0.656 1.67 24 C 13 0.7754 0.6291 0.0546 0.1222 -0.2343 0.9645 -0.6196 0.7411 0.2586 -0.0173 0.0031 0.0142 -2.318 0.41 1.908 -0.827 0.146 0.681 -0.773 0.137 0.637 25 C 13 0.1483 -0.3068 0.9401 -0.6221 0.71 0.3299 0.7688 0.6338 0.0856 -0.0151 -0.0093 0.0244 -2.03 -1.246 3.276 -0.724 -0.445 1.169 -0.677 -0.416 1.093 26 C 13 0.7481 0.6617 0.05 0.2357 -0.3354 0.9121 -0.6203 0.6706 0.4069 -0.0155 0.005 0.0105 -2.083 0.668 1.415 -0.743 0.238 0.505 -0.695 0.223 0.472 27 C 13 0.1749 -0.5314 0.8289 -0.3311 0.7611 0.5578 0.9272 0.372 0.0428 -0.0165 -0.0055 0.022 -2.209 -0.74 2.949 -0.788 -0.264 1.052 -0.737 -0.247 0.984 28 C 13 0.7457 -0.5365 0.3951 0.6662 0.5889 -0.4576 0.0128 0.6044 0.7966 -0.004 -6.0E-4 0.0046 -2.126 -0.341 2.467 -0.758 -0.122 0.88 -0.709 -0.114 0.823 29 H 1 -0.3401 0.8567 -0.3878 0.4009 0.5051 0.7643 0.8507 0.1045 -0.5152 -0.0045 -2.0E-4 0.0047 -2.408 -0.119 2.527 -0.859 -0.043 0.902 -0.803 -0.04 0.843 30 H 1 0.8511 -0.5043 0.1456 -0.1964 -0.0487 0.9793 0.4868 0.8621 0.1405 -0.0021 -6.0E-4 0.0027 -1.097 -0.343 1.441 -0.392 -0.123 0.514 -0.366 -0.115 0.481 31 H 1 0.4269 -0.4051 0.8085 0.7023 -0.4147 -0.5786 0.5697 0.8148 0.1075 -0.0019 -0.001 0.003 -1.038 -0.55 1.587 -0.37 -0.196 0.566 -0.346 -0.183 0.53 32 H 1 -0.5108 0.2077 0.8342 0.7444 -0.3787 0.55 0.4301 0.9019 0.0388 -0.0052 -7.0E-4 0.006 -2.785 -0.394 3.179 -0.994 -0.141 1.134 -0.929 -0.131 1.06 33 H 1 0.6862 0.7006 0.1956 -0.4521 0.2002 0.8692 -0.5698 0.6849 -0.4541 -0.0054 -6.0E-4 0.006 -2.897 -0.307 3.204 -1.034 -0.109 1.143 -0.966 -0.102 1.069 34 H 1 0.5394 0.8408 0.0463 0.5392 -0.3871 0.7479 -0.6468 0.3784 0.6622 -0.0073 -6.0E-4 0.0079 -3.891 -0.312 4.203 -1.388 -0.111 1.5 -1.298 -0.104 1.402 35 H 1 0.7528 0.6546 -0.0694 0.0667 0.029 0.9974 -0.6549 0.7554 0.0218 -0.0018 -7.0E-4 0.0025 -0.98 -0.347 1.327 -0.35 -0.124 0.473 -0.327 -0.116 0.443 36 H 1 0.6517 0.7572 -0.0443 0.3326 -0.2328 0.9139 0.6817 -0.6103 -0.4036 -0.002 -0.0013 0.0032 -1.049 -0.675 1.724 -0.374 -0.241 0.615 -0.35 -0.225 0.575 37 H 1 0.1529 -0.3352 0.9296 0.7913 0.605 0.088 -0.592 0.7222 0.3578 -0.0026 -0.001 0.0036 -1.379 -0.538 1.917 -0.492 -0.192 0.684 -0.46 -0.179 0.639 38 H 1 0.141 0.9614 -0.2362 0.0583 0.2301 0.9714 0.9883 -0.1507 -0.0236 -0.0043 -0.0025 0.0069 -2.316 -1.345 3.661 -0.826 -0.48 1.306 -0.773 -0.449 1.221 39 H 1 -0.4807 0.5853 0.6529 0.6868 -0.2116 0.6954 0.5452 0.7827 -0.3003 -0.0151 -0.0096 0.0247 -8.081 -5.108 13.189 -2.884 -1.822 4.706 -2.696 -1.704 4.399 40 H 1 0.1748 0.9596 -0.2207 0.0494 0.2153 0.9753 0.9834 -0.1813 -0.0098 -0.0024 -6.0E-4 0.0029 -1.257 -0.314 1.571 -0.448 -0.112 0.561 -0.419 -0.105 0.524 41 H 1 0.8041 -0.5681 -0.1751 0.2345 0.0325 0.9716 0.5463 0.8223 -0.1594 -0.0021 -0.0013 0.0033 -1.098 -0.683 1.78 -0.392 -0.244 0.635 -0.366 -0.228 0.594 42 H 1 0.6615 0.7143 -0.2284 0.0758 0.2393 0.968 0.7461 -0.6576 0.1042 -0.0015 -9.0E-4 0.0025 -0.822 -0.491 1.313 -0.293 -0.175 0.468 -0.274 -0.164 0.438 43 H 1 0.5633 0.7765 -0.2826 0.5319 -0.079 0.8431 0.6323 -0.6252 -0.4575 -0.0039 -0.002 0.0059 -2.082 -1.08 3.162 -0.743 -0.386 1.128 -0.694 -0.36 1.055 44 H 1 0.973 -0.1351 -0.1874 0.2306 0.5217 0.8214 0.0132 0.8424 -0.5387 -0.0127 -0.0092 0.0219 -6.795 -4.892 11.687 -2.425 -1.746 4.17 -2.267 -1.632 3.898 45 H 1 0.5257 0.7151 -0.4607 0.6131 0.0569 0.788 -0.5897 0.6967 0.4085 -0.0019 -8.0E-4 0.0027 -1.035 -0.431 1.465 -0.369 -0.154 0.523 -0.345 -0.144 0.489 46 H 1 -0.3046 0.4061 0.8616 0.9509 0.0772 0.2998 0.0553 0.9106 -0.4097 -0.0023 -0.0013 0.0035 -1.205 -0.675 1.88 -0.43 -0.241 0.671 -0.402 -0.225 0.627 47 H 1 -1.79763114e-01 1.03421180e+00 -1.08062853e+00 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 6 6 6 6 6 6 6 6 6 6 6 6 6 7 15 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000528940 -0.002396419 -0.000074388 0.000561083 0.002088402 0.000687547 0.002565642 -0.003327005 -0.002285865 -0.001572547 0.016393816 0.005286742 -0.002408586 -0.004515996 0.001300947 -0.000353586 0.001776736 0.000568266 0.112656858 -0.040636610 -0.033217502 -0.030210579 -0.018526421 0.004763836 0.011769913 -0.000930239 -0.001086943 -0.003889815 -0.004788380 0.000344628 0.002714536 0.004498088 -0.001188352 -0.002156698 -0.001097763 -0.000117125 0.000805289 0.008481431 0.001300790 -0.087898929 0.041116982 0.024655329 -0.002071066 0.007000806 -0.019261318 -0.005067628 -0.004778426 0.017603865 -0.000864619 -0.003145627 0.000435163 -0.000216513 0.002109519 -0.000160757 0.000266458 -0.000246327 -0.000086171 0.000894906 0.001063701 0.000288145 -0.000375965 -0.000086398 0.000333284 0.000095120 0.000943336 -0.001349181 0.005729122 0.000119361 0.001172303 0.000332117 -0.003183849 -0.000423667 -0.000587159 -0.000229256 0.000143118 0.000269114 -0.000262223 -0.000326478 0.000041719 0.000280843 -0.000134738 -0.000841522 0.000213192 0.001066372 0.000017427 0.000030507 0.000219008 0.000144463 -0.000100518 0.000020615 0.000165826 0.000116360 0.000236950 0.000094335 -0.000019380 -0.000063166 0.000046755 0.000049379 0.000002972 0.000428426 -0.000064555 0.000098246 -0.000608847 0.000669929 -0.000579278 0.000251625 -0.000003533 0.000064447 0.000022703 -0.000002652 -0.000066016 0.000003182 0.000000310 -0.000038501 -0.000126812 0.000097705 0.000266452 0.001016895 0.001425666 -0.000039489 0.000204877 -0.000187306 0.000132424 -0.000065090 0.000234773 -0.000034425 0.000021981 0.000133860 0.000164204 -0.000485922 0.000273968 0.000024800 -0.000500590 -0.000454459 -0.000400931 0.000048372 -0.000014332 -0.000175654 -0.000122173 -0.000099271 0.000074892 -0.000215160 -0.000021725 -0.000145400 0.112656858 0.014008628 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 2.0269 2.0221 2.0234 2.0248 2.0232 2.0246 2.0234 2.0229 2.0221 2.0208 2.0206 2.0192 2.0208 2.0209 2.0201 2.0202 2.0205 2.0204 2.0205 2.0207 2.0208 2.0210 2.0205 2.0192 2.0209 2.0214 2.0206 2.0210 2.0209 2.0209 2.0208 2.0209 2.0208 2.0209 2.0210 2.0212 2.0213 2.0221 2.0217 2.0216 2.0214 2.0217 2.0215 2.0217 2.0214 2.0216 2.0217 2.0218 2.0220 2.0223 2.0221 2.0219 2.0221 2.0217 2.0213 2.0220 2.0169 2.0208 2.0220 2.0218 2.0219 2.0222 2.0219 2.0219 2.0229 2.0222 2.0226 2.0239 2.0223 2.0224 2.0224 2.0226 2.0232 2.0237 2.0237 2.0239 2.0244 2.0244 2.0238 2.0250 2.0244 2.0244 2.0247 2.0246 2.0244 2.0245 2.0241 2.0241 2.0243 2.0244 2.0244 2.0244 2.0243 2.0243 2.0244 2.0244 2.0244 2.0244 2.0244 open 1 1 1 -1434.73194596601 -1434.73194669845 -0.000000732442 -1434.73194675556 -0.000000057106 -1434.73194675897 -0.000000003413 -1434.73194675959 -0.000000000617 -1434.73194675970 -0.000000000116 -1434.73194675973 -0.000000000029 -1434.73194675970 0.000000000032 -1434.73194675974 -0.000000000045 -1434.73194676 9 2.0244 1.421824997039e+03 -8.580305938724e+03 3.106628962334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589371774 LenY= 8589096674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0244 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 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 C C C C C C C C C C C C C N P O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 14 31 17 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.00139 0.00553 0.00057 0.10058 -0.00601 0.00118 -0.07851 0.10287 -0.00097 0.00675 -0.00263 0.00247 -0.00255 0.27063 0.48657 0.11759 0.05211 0.00933 -0.00497 0.00959 -0.00689 0.00754 0.05577 0.01129 -0.00167 0.00652 -0.00509 0.00359 -0.00061 -0.00057 0.00060 0.00045 -0.00076 -0.00049 -0.00032 0.00064 0.00025 -0.00052 0.00056 0.00076 0.00000 -0.00006 0.00021 0.00057 0.00016 0.00010 0.00003 0.00013 -0.78408 3.10666 0.32159 56.53587 -3.37608 0.66356 -44.13175 57.82533 -0.54518 3.79429 -1.47552 1.39025 -1.43568 43.72122 440.61084 -35.64018 29.29181 5.24594 -2.79325 5.38954 -3.87035 4.23600 31.34823 6.34672 -0.93849 3.66277 -2.86308 2.01664 -1.37126 -1.27141 1.33481 1.01600 -1.70897 -1.09245 -0.71874 1.43627 0.56795 -1.15110 1.25942 1.69629 0.00193 -0.12622 0.45996 1.26902 0.36163 0.21370 0.05978 0.29225 -0.27978 1.10854 0.11475 20.17340 -1.20467 0.23677 -15.74731 20.63351 -0.19454 1.35390 -0.52650 0.49608 -0.51229 15.60082 157.22090 -12.71730 10.45204 1.87188 -0.99670 1.92312 -1.38104 1.51151 11.18583 2.26467 -0.33488 1.30697 -1.02162 0.71959 -0.48930 -0.45367 0.47629 0.36253 -0.60980 -0.38981 -0.25646 0.51250 0.20266 -0.41074 0.44939 0.60528 0.00069 -0.04504 0.16412 0.45282 0.12904 0.07625 0.02133 0.10428 -0.26154 1.03627 0.10727 18.85834 -1.12614 0.22134 -14.72077 19.28845 -0.18185 1.26564 -0.49218 0.46374 -0.47889 14.58383 146.97195 -11.88828 9.77069 1.74986 -0.93173 1.79776 -1.29101 1.41298 10.45664 2.11704 -0.31305 1.22177 -0.95502 0.67268 -0.45740 -0.42410 0.44525 0.33890 -0.57005 -0.36440 -0.23975 0.47909 0.18945 -0.38397 0.42010 0.56582 0.00064 -0.04210 0.15342 0.42330 0.12063 0.07128 0.01994 0.09749 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 -0.010977 0.004866 -0.021619 -0.034887 -0.014498 0.002228 0.013569 0.022823 0.026409 0.000301 0.009377 -0.005034 0.008763 -0.451327 0.657163 0.695860 -0.038608 0.031622 -0.022254 0.039932 -0.020871 0.032780 0.005693 -0.006813 -0.007828 0.015078 -0.006090 0.018772 -0.004122 0.003690 -0.001535 -0.000400 -0.000531 -0.001642 0.005090 -0.000225 0.000982 0.000766 0.006144 -0.007995 0.003332 -0.000908 0.001374 -0.001503 -0.009200 -0.001246 -0.001612 -0.001097 0.007608 0.000145 0.005198 0.079039 0.015389 0.002673 0.026923 -0.032108 0.000105 -0.008504 0.005830 -0.005529 0.004944 1.364405 -0.699910 -0.580821 0.060653 -0.006231 0.013939 -0.015529 0.011911 -0.017034 0.013207 0.027622 0.002032 0.002927 -0.000667 -0.003231 0.001088 -0.006090 0.001590 0.002272 0.004683 0.000507 -0.004468 0.000588 0.000647 0.001537 -0.003138 0.007410 -0.002094 0.002340 -0.000181 0.000863 0.013601 0.001141 0.003084 0.001516 0.003369 -0.005012 0.016420 -0.044151 -0.000891 -0.004902 -0.040492 0.009285 -0.026515 0.008203 -0.015207 0.010563 -0.013706 -0.913078 0.042747 -0.115039 -0.022045 -0.025392 0.008315 -0.024403 0.008960 -0.015746 -0.018900 -0.020809 0.005796 -0.018005 0.006757 -0.015541 0.003035 0.002400 -0.000056 -0.001872 -0.004151 0.001135 -0.000622 -0.000364 -0.001629 -0.002303 -0.003006 0.000585 -0.001238 -0.001433 -0.001193 0.000640 -0.004401 0.000105 -0.001472 -0.000419 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 0.002679 0.000016 0.005115 -0.031733 -0.005010 -0.003566 -0.002690 0.055524 -0.002304 0.005015 0.000873 0.004855 0.003165 1.149692 -0.067043 -0.036054 0.065541 -0.032805 0.013282 -0.021650 0.016604 -0.019359 -0.071017 0.022321 -0.016903 0.022278 -0.016743 0.015803 0.001999 0.005899 0.001514 0.003328 0.002260 -0.004611 -0.011593 -0.002130 -0.003664 -0.002375 -0.003060 0.007422 -0.000538 0.002904 0.000575 -0.006703 -0.003041 -0.001481 -0.000007 -0.000339 -0.002897 0.004314 0.003211 -0.004302 -0.010552 0.001924 -0.119496 -0.044282 -0.001367 0.005155 -0.005940 0.003746 -0.010483 0.154994 1.025050 0.776771 -0.006341 0.001043 -0.007775 0.018802 -0.007090 0.027135 -0.023646 -0.002577 -0.003917 0.005723 -0.003180 0.007375 -0.000462 0.005202 0.000213 0.000668 0.001017 0.000551 0.004426 -0.000034 -0.000955 -0.001130 -0.001057 0.001032 -0.000642 0.000228 -0.000124 -0.001471 0.001750 -0.000694 -0.000031 -0.000076 0.001478 0.003719 0.006018 0.047023 -0.000124 -0.001248 0.049133 -0.028945 -0.007131 0.005021 -0.005334 0.002222 -0.007696 -0.074401 -0.045755 -0.021138 0.009587 0.003923 0.003352 -0.005709 0.004354 -0.009232 0.017996 -0.012336 -0.000262 0.006131 -0.001261 0.005883 0.002477 0.002054 0.000400 0.001031 -0.000141 -0.002539 -0.004293 0.000040 0.000796 0.001929 -0.000044 -0.006402 0.000385 -0.000649 -0.000178 0.001783 -0.008104 0.001793 -0.001179 -0.000002 0.9692 -0.1475 0.1972 -0.2253 -0.2074 0.952 0.0995 0.9671 0.2342 -0.012 0.0037 0.0082 -1.607 0.501 1.106 -0.573 0.179 0.395 -0.536 0.167 0.369 1 C 13 -0.2896 -0.3925 0.873 -0.3509 0.8921 0.2847 0.8905 0.2239 0.3961 -0.0081 0.0013 0.0068 -1.089 0.178 0.911 -0.389 0.063 0.325 -0.363 0.059 0.304 2 C 13 0.9841 -0.1688 -0.0549 0.129 0.8926 -0.432 0.1219 0.418 0.9002 -0.0227 0.003 0.0196 -3.043 0.406 2.637 -1.086 0.145 0.941 -1.015 0.135 0.88 3 C 13 -0.2823 -0.3603 0.8891 0.9328 0.1132 0.3421 -0.2239 0.9259 0.3042 -0.0618 -0.0403 0.1022 -8.299 -5.41 13.709 -2.961 -1.93 4.892 -2.768 -1.805 4.573 4 C 13 0.8766 0.1229 0.4653 -0.4393 -0.1907 0.8779 -0.1966 0.9739 0.1131 -0.0208 0.0044 0.0164 -2.791 0.593 2.199 -0.996 0.211 0.785 -0.931 0.198 0.733 5 C 13 -0.2207 0.053 0.9739 0.6973 0.7067 0.1196 -0.682 0.7055 -0.193 -0.0054 -0.0011 0.0065 -0.725 -0.142 0.867 -0.259 -0.051 0.309 -0.242 -0.047 0.289 6 C 13 0.5877 -0.2149 0.78 0.4033 0.9136 -0.0522 0.7014 -0.3453 -0.6236 -0.1441 0.0229 0.1211 -19.331 3.077 16.254 -6.898 1.098 5.8 -6.448 1.026 5.422 7 C 13 -0.519 0.8544 0.023 0.4731 0.2647 0.8403 0.7119 0.447 -0.5416 -0.0666 -0.0248 0.0914 -8.939 -3.323 12.262 -3.19 -1.186 4.376 -2.982 -1.108 4.09 8 C 13 0.0345 0.2454 0.9688 0.0765 0.9659 -0.2474 0.9965 -0.0827 -0.0145 -0.0284 0.0017 0.0266 -3.807 0.235 3.572 -1.358 0.084 1.275 -1.27 0.078 1.192 9 C 13 -0.3389 0.9287 -0.1507 0.8195 0.2127 -0.5321 0.4621 0.3038 0.8332 -0.0111 -0.0017 0.0129 -1.496 -0.234 1.73 -0.534 -0.084 0.617 -0.499 -0.078 0.577 10 C 13 0.2035 0.2098 0.9563 -0.4257 0.8986 -0.1065 0.8817 0.3855 -0.2721 -0.0176 0.006 0.0116 -2.367 0.812 1.556 -0.845 0.29 0.555 -0.79 0.271 0.519 11 C 13 -0.7039 0.7084 0.0512 0.6602 0.6792 -0.3206 0.2619 0.1919 0.9458 -0.0102 -0.0019 0.0121 -1.368 -0.249 1.617 -0.488 -0.089 0.577 -0.456 -0.083 0.539 12 C 13 0.3133 0.2491 0.9164 -0.5498 0.8344 -0.0389 0.7743 0.4916 -0.3984 -0.0194 0.0032 0.0162 -2.601 0.432 2.169 -0.928 0.154 0.774 -0.868 0.144 0.724 13 C 13 0.7164 -0.347 -0.6053 0.5447 -0.2641 0.796 0.4361 0.8999 2.0E-4 -1.1391 -0.7823 1.9215 -43.934 -30.173 74.107 -15.677 -10.766 26.443 -14.655 -10.064 24.719 14 N 14 -0.5924 -0.1837 0.7844 -0.0797 0.9822 0.1699 0.8017 -0.0382 0.5966 -0.7208 -0.7024 1.4231 -155.817 -151.845 307.662 -55.599 -54.182 109.781 -51.975 -50.65 102.625 15 P 31 -0.5156 -0.1477 0.844 -0.0563 0.9887 0.1386 0.855 -0.0239 0.5181 -0.5859 -0.5817 1.1676 42.395 42.093 -84.489 15.128 15.02 -30.148 14.142 14.041 -28.182 16 O 17 0.8759 -0.4428 0.1918 -0.194 0.0409 0.9802 0.4419 0.8957 0.0501 -0.0731 -0.0204 0.0935 -9.814 -2.736 12.55 -3.502 -0.976 4.478 -3.274 -0.913 4.186 17 C 13 -0.3402 -0.6081 0.7173 0.3676 0.6161 0.6966 0.8655 -0.5007 -0.014 -0.0292 -0.0214 0.0506 -3.92 -2.868 6.788 -1.399 -1.023 2.422 -1.308 -0.957 2.264 18 C 13 0.9252 -0.3069 0.2231 -0.24 -0.0177 0.9706 0.294 0.9516 0.09 -0.0285 0.0102 0.0184 -3.829 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;25;26;27;28;14;16;15;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nC0C0C0C0C0C0C0C0C0C0C0C0C0N0P0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1967,3.9898,.3647;-.5988,3.0263,1.2907;-.7403,1.697,.9007;-.469,1.3232,-.4212;-.0655,2.292,-1.3482;.0647,3.6221,-.9554;-.5115,-.1184,-.825;-1.5692,-1.0377,-.2977;-2.8677,-.5728,-.0565;-3.846,-1.4487,.4113;-3.5341,-2.788,.646;-2.241,-3.2554,.4057;-1.2619,-2.3862,-.0679;.3781,-.5585,-1.6038;1.4097,-1.272,2.1422;1.0252,-1.6346,3.5611;2.1515,.3825,2.0307;2.1224,1.1768,3.1847;2.592,2.4879,3.1393;3.0784,3.0154,1.9431;3.1,2.2281,.7901;2.6362,.9159,.8288;2.5035,-2.5031,1.3722;3.0809,-3.476,2.2002;3.902,-4.4578,1.6494;4.1396,-4.4818,.2743;3.5465,-3.5283,-.5545;2.7219,-2.5439,-.012;1.7292,.7594,4.1144;2.6377,.3195,-.086;2.5742,3.1015,4.043;3.4722,2.6416,-.1497;3.4375,4.0465,1.9059;2.8848,-3.4565,3.2747;2.2314,-1.8236,-.672;4.3582,-5.209,2.2984;3.7175,-3.5557,-1.6329;4.7829,-5.2535,-.1551;-3.117,.4747,-.2389;-.247,-2.7474,-.2486;-4.8579,-1.0807,.595;-1.9912,-4.3019,.5932;-4.3009,-3.47,1.0207;-1.0407,.9428,1.6317;.1419,1.9982,-2.3793;-.7977,3.3096,2.3265;.3748,4.3748,-1.6837;-.0872,5.0318,.6742; Gaussian 16 GINC-JIGEN STEFANO 1a_optimization_1 ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 0 0 0 0 0 0 361.24736099999984 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;25;26;27;28;14;16;15;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nC0C0C0C0C0C0C0C0C0C0C0C0C0N0P0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1967,3.9898,.3647;-.5988,3.0263,1.2907;-.7403,1.697,.9007;-.469,1.3232,-.4212;-.0655,2.292,-1.3482;.0647,3.6221,-.9554;-.5115,-.1184,-.825;-1.5692,-1.0377,-.2977;-2.8677,-.5728,-.0565;-3.846,-1.4487,.4113;-3.5341,-2.788,.646;-2.241,-3.2554,.4057;-1.2619,-2.3862,-.0679;.3781,-.5585,-1.6038;1.4097,-1.272,2.1422;1.0252,-1.6346,3.5611;2.1515,.3825,2.0307;2.1224,1.1768,3.1847;2.592,2.4879,3.1393;3.0784,3.0154,1.9431;3.1,2.2281,.7901;2.6362,.9159,.8288;2.5035,-2.5031,1.3722;3.0809,-3.476,2.2002;3.902,-4.4578,1.6494;4.1396,-4.4818,.2743;3.5465,-3.5283,-.5545;2.7219,-2.5439,-.012;1.7292,.7594,4.1144;2.6377,.3195,-.086;2.5742,3.1015,4.043;3.4722,2.6416,-.1497;3.4375,4.0465,1.9059;2.8848,-3.4565,3.2747;2.2314,-1.8236,-.672;4.3582,-5.209,2.2984;3.7175,-3.5557,-1.6329;4.7829,-5.2535,-.1551;-3.117,.4747,-.2389;-.247,-2.7474,-.2486;-4.8579,-1.0807,.5949;-1.9912,-4.3019,.5932;-4.3009,-3.47,1.0207;-1.0407,.9428,1.6317;.1419,1.9982,-2.3793;-.7977,3.3096,2.3265;.3748,4.3748,-1.6837;-.0872,5.0318,.6742; 1a_optimization_1 Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 12 12 12 12 12 14 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "31-3diss_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk" 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 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 6 48 3 46 4 44 5 7 6 45 47 8 14 9 13 10 39 11 41 12 43 13 42 40 35 16 17 23 18 22 19 29 20 31 21 33 22 32 30 24 28 25 34 26 36 27 38 28 37 35 1.3956 1.3951 1.0924 1.3925 1.0921 1.4003 1.0924 1.4003 1.4977 1.393 1.0921 1.0923 1.4973 1.2616 1.4001 1.402 1.3939 1.0921 1.3951 1.0923 1.3958 1.0925 1.3923 1.0921 1.0923 2.4297 1.5141 1.8166 1.8179 1.4013 1.4014 1.3934 1.0923 1.3949 1.0925 1.3963 1.0925 1.3923 1.0922 1.092 1.402 1.402 1.3934 1.0924 1.3957 1.0925 1.3956 1.0926 1.394 1.0923 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 A78 A79 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 16 16 17 15 15 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 15 15 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 35 6 48 48 3 46 46 4 44 44 5 7 7 6 45 45 5 47 47 8 14 14 9 13 13 10 39 39 11 41 41 12 43 43 13 42 42 12 40 40 17 23 23 18 22 22 19 29 29 20 31 31 21 33 33 22 32 32 21 30 30 24 28 28 25 34 34 26 36 36 27 38 38 28 37 37 27 35 35 28 119.9927 119.9626 120.0447 120.1672 120.1773 119.6542 119.9688 119.9722 120.0441 119.7395 120.3954 119.7168 120.0639 119.5775 120.3582 120.0644 120.164 119.7714 121.0687 118.825 120.0939 120.7926 119.5638 119.6316 120.0037 120.098 119.8977 120.1857 119.6678 120.1464 119.9729 120.0081 120.0187 120.0679 120.2108 119.7205 120.1364 119.645 120.2126 112.2927 112.8034 110.1844 117.2081 122.7228 119.8465 119.9711 119.4614 120.5675 120.0832 119.7388 120.1776 120.0187 120.0451 119.9352 120.2208 120.1598 119.6168 119.8544 120.7276 119.4082 117.8771 122.1181 119.9184 119.8816 119.6434 120.4748 120.1255 119.7197 120.1548 120.062 119.9706 119.9648 120.1859 120.1721 119.6388 119.7967 120.4665 119.7211 156.4734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 7 7 14 14 35 35 29 29 -1 -2 124.7977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 152.5982 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 D111 D112 D113 D114 D115 D116 6 6 48 48 2 2 48 48 1 1 46 46 2 2 44 44 3 3 7 7 3 3 5 5 4 4 45 45 4 4 14 14 4 8 7 7 13 13 7 7 9 9 8 8 39 39 9 9 41 41 10 10 43 43 11 11 42 42 16 16 23 23 16 16 17 17 15 15 22 22 15 15 18 18 17 17 29 29 18 18 31 31 19 19 33 33 20 20 32 32 15 15 28 28 15 15 24 24 23 23 34 34 24 24 36 36 25 25 38 38 26 26 37 37 23 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 35 35 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 23 23 23 23 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 35 35 3 46 3 46 5 47 5 47 4 44 4 44 5 7 5 7 6 45 6 45 8 14 8 14 1 47 1 47 9 13 9 13 28 28 10 39 10 39 12 40 12 40 11 41 11 41 12 43 12 43 13 42 13 42 8 40 8 40 18 22 18 22 24 28 24 28 19 29 19 29 21 30 21 30 20 31 20 31 21 33 21 33 22 32 22 32 17 30 17 30 25 34 25 34 27 35 27 35 26 36 26 36 27 38 27 38 28 37 28 37 23 35 23 35 14 14 -0.0131 179.5843 179.9691 -0.4335 -0.4808 179.7002 179.5371 -0.282 0.4891 179.0839 -179.1104 -0.5157 -0.4718 175.0893 -179.0655 -3.5045 -0.0205 -179.7756 -175.6119 4.633 39.9273 -138.7936 -144.5107 36.7684 0.4965 -179.6838 -179.7504 0.0694 34.8378 -146.4296 -146.4574 32.2752 100.2336 -38.2315 178.8228 -0.8815 0.091 -179.6133 -179.161 1.7286 -0.4134 -179.5239 0.2823 -179.8326 179.9873 -0.1276 -0.3349 179.482 179.7806 -0.4026 0.0117 179.6753 -179.8052 -0.1415 0.3626 179.468 -179.3027 -0.1973 -8.0745 177.3621 -134.73 50.7066 -12.2708 164.3436 114.0982 -69.2873 -175.6146 4.3455 -0.8873 179.0727 175.1194 -3.7359 0.6943 -178.1611 0.6622 -179.5582 -179.2974 0.4823 -0.2431 179.4135 179.9782 -0.3652 0.0501 179.4615 -179.6069 -0.1955 -0.277 178.5935 -179.6915 -0.8211 178.565 -1.5867 1.8732 -178.2785 -178.5261 0.0284 -1.9789 176.5755 -0.6319 179.4239 179.5212 -0.4231 -0.5046 -179.9267 179.4393 0.0172 0.3968 -178.9547 179.8189 0.4675 0.846 -177.7193 -179.7991 1.6356 -50.1987 128.3569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00402 0.00429 0.00736 0.00874 0.01231 0.01250 0.01491 0.01613 0.01713 0.01786 0.01796 0.01829 0.01853 0.01867 0.01882 0.01899 0.01927 0.01972 0.02247 0.02302 0.02348 0.02387 0.02442 0.02506 0.02543 0.02549 0.02644 0.02669 0.02681 0.02685 0.02766 0.02807 0.02870 0.02946 0.02986 0.03005 0.03027 0.03041 0.03049 0.03054 0.03068 0.03353 0.03825 0.05491 0.08087 0.09190 0.10765 0.10772 0.10786 0.10803 0.11264 0.11284 0.11337 0.11415 0.11686 0.11743 0.11762 0.12118 0.12140 0.12147 0.12158 0.12249 0.12454 0.12513 0.12530 0.13035 0.15176 0.16646 0.17193 0.17517 0.17635 0.18406 0.18992 0.19058 0.19156 0.19184 0.19285 0.19311 0.19457 0.19474 0.19634 0.19655 0.20527 0.21508 0.23236 0.26782 0.28158 0.28836 0.29194 0.29541 0.30130 0.32117 0.34859 0.36230 0.36337 0.36359 0.36399 0.36407 0.36420 0.36423 0.36443 0.36463 0.36499 0.36524 0.36568 0.36602 0.36614 0.36630 0.36645 0.36683 0.36749 0.37255 0.37994 0.39743 0.42416 0.43097 0.43176 0.43202 0.43452 0.43737 0.44204 0.46998 0.48650 0.48782 0.48845 0.48970 0.49057 0.49105 0.49169 0.50256 0.52556 0.52639 0.52730 0.52919 0.56259 0.72671 2.01181 Angle between quadratic step and forces= 83.48 degrees. 1 2 3 0.00089103 0.00000558 0.00000000 0.00000103 0.00000001 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 R44 R45 R46 R47 R48 R49 R50 R51 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 A77 A78 A79 A80 A81 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 D111 D112 D113 D114 D115 D116 2.63728 2.63629 2.06443 2.63151 2.06379 2.64621 2.06441 2.64613 2.83025 2.63234 2.06375 2.06407 2.82947 2.38399 2.64572 2.64946 2.63413 2.06383 2.63639 2.06408 2.63759 2.06446 2.63104 2.06386 2.06419 4.59145 2.86121 3.43288 3.43535 2.64801 2.64832 2.63323 2.06415 2.63604 2.06447 2.63856 2.06446 2.63105 2.06389 2.06365 2.64937 2.64931 2.63317 2.06426 2.63755 2.06449 2.63739 2.06463 2.63421 2.06412 2.06571 2.09427 2.09374 2.09517 2.09731 2.09749 2.08836 2.09385 2.09391 2.09516 2.08985 2.10130 2.08945 2.09551 2.08702 2.10065 2.09552 2.09726 2.09040 2.11305 2.07389 2.09603 2.10823 2.08678 2.08796 2.09446 2.09611 2.09261 2.09764 2.08860 2.09695 2.09392 2.09454 2.09472 2.09558 2.09807 2.08952 2.09678 2.08820 2.09811 1.95988 1.96879 1.92308 2.04567 2.14192 2.09172 2.09389 2.08499 2.10430 2.09585 2.08984 2.09750 2.09472 2.09518 2.09326 2.09825 2.09718 2.08771 2.09185 2.10709 2.08407 2.05734 2.13136 2.09297 2.09233 2.08817 2.10268 2.09659 2.08950 2.09710 2.09548 2.09388 2.09378 2.09764 2.09740 2.08809 2.09085 2.10254 2.08953 2.73098 2.17813 2.66334 -0.00023 3.13434 3.14105 -0.00757 -0.00839 3.13636 3.13351 -0.00492 0.00854 3.12560 -3.12607 -0.00900 -0.00823 3.05588 -3.12528 -0.06116 -0.00036 -3.13768 -3.06501 0.08086 0.69686 -2.42241 -2.52219 0.64173 0.00867 -3.13607 -3.13724 0.00121 0.60803 -2.55568 -2.55616 0.56331 1.74941 -0.66727 3.12105 -0.01539 0.00159 -3.13484 -3.12695 0.03017 -0.00722 -3.13328 0.00493 -3.13867 3.14137 -0.00223 -0.00584 3.13255 3.13776 -0.00703 0.00020 3.13593 -3.13819 -0.00247 0.00633 3.13231 -3.12942 -0.00344 -0.14093 3.09555 -2.35148 0.88500 -0.21417 2.86834 1.99139 -1.20929 -3.06505 0.07584 -0.01549 3.12541 3.05641 -0.06520 0.01212 -3.10950 0.01156 -3.13388 -3.12933 0.00842 -0.00424 3.13136 3.14121 -0.00637 0.00087 3.13219 -3.13473 -0.00341 -0.00483 3.11705 -3.13621 -0.01433 3.11655 -0.02769 0.03269 -3.11155 -3.11587 0.00050 -0.03454 3.08182 -0.01103 3.13154 3.13324 -0.00738 -0.00881 -3.14031 3.13181 0.00030 0.00693 -3.12335 3.13843 0.00816 0.01477 -3.10179 -3.13809 0.02855 -0.87613 2.24025 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00005 -0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00004 0.00001 0.00005 0.00037 0.00055 0.00032 0.00049 0.00061 0.00050 0.00068 0.00058 0.00012 0.00015 -0.00005 -0.00002 -0.00016 -0.00013 0.00002 0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00009 -0.00010 0.00002 0.00000 0.00011 0.00018 0.00000 0.00006 -0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00008 -0.00002 -0.00008 -0.00251 -0.00245 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00100 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 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-0.00019 -0.00001 -0.00004 0.00005 0.00003 0.00007 0.00006 0.00005 0.00004 0.00193 0.00202 0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00005 -0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00004 0.00001 0.00005 0.00037 0.00055 0.00032 0.00049 0.00061 0.00050 0.00068 0.00058 0.00012 0.00015 -0.00005 -0.00002 -0.00016 -0.00013 0.00002 0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00009 -0.00010 0.00002 0.00000 0.00011 0.00018 0.00000 0.00006 -0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00008 -0.00002 -0.00008 -0.00251 -0.00245 2.63727 2.63629 2.06443 2.63152 2.06379 2.64621 2.06441 2.64613 2.83026 2.63233 2.06375 2.06407 2.82948 2.38401 2.64572 2.64946 2.63413 2.06384 2.63639 2.06408 2.63759 2.06446 2.63103 2.06386 2.06420 4.59245 2.86121 3.43288 3.43533 2.64800 2.64832 2.63323 2.06414 2.63602 2.06447 2.63857 2.06446 2.63105 2.06389 2.06364 2.64937 2.64931 2.63318 2.06425 2.63753 2.06450 2.63740 2.06463 2.63421 2.06413 2.06570 2.09427 2.09375 2.09516 2.09731 2.09750 2.08836 2.09385 2.09391 2.09516 2.08985 2.10129 2.08945 2.09551 2.08702 2.10066 2.09552 2.09725 2.09041 2.11311 2.07389 2.09597 2.10822 2.08678 2.08798 2.09445 2.09610 2.09263 2.09763 2.08861 2.09694 2.09393 2.09454 2.09471 2.09557 2.09807 2.08953 2.09677 2.08817 2.09814 1.95987 1.96876 1.92321 2.04566 2.14192 2.09171 2.09389 2.08501 2.10428 2.09586 2.08982 2.09750 2.09471 2.09518 2.09328 2.09825 2.09719 2.08770 2.09186 2.10714 2.08402 2.05728 2.13141 2.09298 2.09233 2.08817 2.10268 2.09658 2.08950 2.09710 2.09548 2.09389 2.09377 2.09765 2.09738 2.08810 2.09083 2.10257 2.08951 2.72936 2.17761 2.66409 -0.00017 3.13436 3.14107 -0.00758 -0.00844 3.13633 3.13349 -0.00491 0.00854 3.12553 -3.12603 -0.00904 -0.00831 3.05575 -3.12528 -0.06122 -0.00028 -3.13767 -3.06487 0.08093 0.69672 -2.42253 -2.52239 0.64154 0.00865 -3.13611 -3.13718 0.00124 0.60810 -2.55562 -2.55611 0.56335 1.75134 -0.66524 3.12106 -0.01541 0.00160 -3.13487 -3.12696 0.03012 -0.00723 -3.13334 0.00492 -3.13869 3.14140 -0.00221 -0.00586 3.13254 3.13776 -0.00703 0.00022 3.13593 -3.13818 -0.00246 0.00633 3.13235 -3.12942 -0.00340 -0.14056 3.09610 -2.35117 0.88549 -0.21356 2.86884 1.99207 -1.20872 -3.06493 0.07599 -0.01553 3.12539 3.05625 -0.06534 0.01214 -3.10945 0.01161 -3.13387 -3.12931 0.00840 -0.00427 3.13134 3.14123 -0.00635 0.00087 3.13221 -3.13475 -0.00341 -0.00483 3.11703 -3.13622 -0.01437 3.11646 -0.02779 0.03271 -3.11154 -3.11575 0.00067 -0.03453 3.08189 -0.01105 3.13150 3.13322 -0.00741 -0.00880 -3.14029 3.13184 0.00034 0.00693 -3.12333 3.13843 0.00816 0.01475 -3.10187 -3.13811 0.02846 -0.87864 2.23780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.005403 0.000891 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.602619e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 48 48 48 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0426757312 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.395589 0.000000 2.416617 1.392533 0.000000 2.793374 2.418298 1.400312 0.000000 2.415297 2.790569 2.422185 1.400271 0.000000 1.395066 2.416690 2.792755 2.419802 1.392974 0.000000 4.288654 3.791201 2.515206 1.497705 2.506610 3.786956 0.000000 5.253460 4.469986 3.098675 2.607593 3.801588 4.981622 1.497289 0.000000 5.303687 4.462761 3.254801 3.079166 4.210461 5.196568 2.519593 1.400057 0.000000 6.549537 5.598453 4.447424 4.447462 5.601836 6.547829 3.796881 2.419703 1.393921 0.000000 7.560211 6.545057 5.290112 5.237921 6.466481 7.523715 4.292619 2.795512 2.417634 1.395117 0.000000 7.528237 6.552823 5.198379 4.978676 6.211542 7.380351 3.787660 2.421616 2.793304 2.416635 1.395753 0.000000 6.478875 5.619654 4.228794 3.809604 4.995659 6.216742 2.505809 1.402032 2.422164 2.790313 2.415338 1.392285 0.000000 4.989226 4.709845 3.551098 2.378354 2.896122 4.242186 1.261554 2.393254 3.595715 4.763988 5.033671 4.262784 2.896409 0.000000 5.781624 4.820170 3.870247 4.103141 5.202050 5.946173 3.718379 3.857737 4.859936 5.536191 5.383101 4.503012 3.641933 3.950383 0.000000 6.583601 5.432764 4.614507 5.180686 6.380309 6.996718 4.888543 4.687982 5.419240 5.803765 5.533030 4.821960 4.354900 5.315256 1.514087 0.000000 4.615517 3.886047 3.371601 3.710005 4.469707 4.875160 3.936747 4.613295 5.519171 6.476546 6.655493 5.930371 4.870466 4.152051 1.816603 2.771144 0.000000 4.609103 3.796350 3.698964 4.442916 5.155321 5.230126 4.969214 5.537081 6.202186 7.085640 7.359372 6.812240 5.893057 5.383574 2.755245 3.041288 1.401269 0.000000 4.210820 3.726644 4.091609 4.837754 5.218996 4.943711 5.669312 6.446634 7.027742 8.024109 8.460558 7.988532 6.992592 6.056282 4.065624 4.430354 2.419942 1.393443 0.000000 3.763902 3.734574 4.172219 4.586689 4.608619 4.225107 5.511002 6.561215 7.226980 8.379813 8.893108 8.365594 7.215280 5.713518 4.605047 5.334451 2.792727 2.415815 1.394932 0.000000 3.762055 3.816879 3.878482 3.876130 3.820575 3.768736 4.599846 5.800966 6.646448 7.868236 8.318300 7.664456 6.407427 4.572169 4.115378 5.186871 2.417661 2.791939 2.417476 1.396265 0.000000 4.205905 3.889958 3.466427 3.372059 3.732545 4.137577 3.703160 4.771957 5.769975 6.912614 7.198979 6.431687 5.186887 3.631835 2.831342 4.070115 1.401430 2.425329 2.794918 2.417644 1.392291 0.000000 7.103807 6.340668 5.327759 5.166458 6.082192 6.991689 4.427707 4.639280 5.883551 6.507738 6.087740 4.900053 4.033099 4.141853 1.817907 2.780431 2.980569 4.119688 5.295360 5.577681 4.804070 3.464481 0.000000 8.357654 7.526366 6.561246 6.519641 7.467312 8.332995 5.773273 5.814506 6.993308 7.435841 6.829822 5.620658 5.019171 5.503365 2.766542 3.077124 3.972412 4.851426 6.057183 6.496529 5.875863 4.622511 1.401985 0.000000 9.476958 8.740526 7.745527 7.537448 8.383722 9.316414 6.665756 6.739655 7.989476 8.403525 7.687025 6.381984 5.822977 6.181076 4.074772 4.461084 5.161169 6.105150 7.223532 7.524232 6.788473 5.581474 2.419443 1.393411 0.000000 9.517393 8.936244 7.898325 7.444518 8.136338 9.153746 6.471508 6.691768 8.030636 8.543294 7.867159 6.498750 5.803881 5.750499 4.609167 5.348784 5.540634 6.675306 7.692942 7.753722 6.809589 5.630599 2.792449 2.416993 1.395730 0.000000 8.448558 7.971789 6.913556 6.299069 6.895797 7.963152 5.307306 5.695556 7.079805 7.739869 7.219653 5.872966 4.966064 4.467566 4.114424 5.184643 4.891066 6.176310 7.123885 7.019748 5.928189 4.742678 2.418856 2.794230 2.418159 1.395648 0.000000 7.165887 6.614421 5.550227 5.030259 5.739420 6.780171 4.122956 4.556746 5.927056 6.671978 6.295206 5.031029 3.987318 3.459584 2.824940 4.058656 3.614084 4.941869 5.938637 5.903893 4.853755 3.561594 1.401952 2.427283 2.795733 2.418137 1.393966 0.000000 5.310838 4.304776 4.159982 5.071682 5.950580 6.055462 5.494501 5.794493 6.348434 7.047811 7.233004 6.755452 6.027747 6.021590 2.849273 2.556008 2.159234 1.092300 2.164000 3.409467 3.884173 3.412060 4.331630 4.840437 6.165764 6.930166 6.594302 5.378174 0.000000 4.659238 4.438088 3.779173 3.282004 3.576496 4.275958 3.264329 4.425543 5.577297 6.738831 6.948654 6.068275 4.746421 2.860133 3.000948 4.440668 2.172673 3.420185 3.886722 3.402830 2.150389 1.092038 3.179814 4.452948 5.237613 5.043621 3.981282 2.865601 4.319934 0.000000 4.690106 4.200999 4.778381 5.687988 6.057064 5.617195 6.602109 7.289936 7.740840 8.666735 9.139879 8.765096 7.856899 7.078448 4.908867 5.006246 3.409027 2.155327 1.092471 2.161349 3.408890 3.887388 6.208856 6.849556 8.039650 8.611697 8.126269 6.952427 2.490878 4.979176 0.000000 3.942487 4.335376 4.443077 4.164722 3.751449 3.636139 4.893240 6.243004 7.108765 8.402388 8.899541 8.229451 6.906322 4.682713 4.982283 6.167948 3.406171 3.884066 3.408257 2.162105 1.092166 2.152734 5.451818 6.565074 7.336423 7.167168 6.183558 5.241310 4.976266 2.468295 4.312447 0.000000 3.947920 4.208416 4.897454 5.300297 5.092950 4.443319 6.356099 7.468127 8.058808 9.245536 9.843857 9.370942 8.207365 6.548569 5.696903 6.390139 3.885186 3.405892 2.159933 1.092466 2.159959 3.406294 6.637370 7.536720 8.520877 8.711387 7.965106 6.901060 4.312833 4.300932 2.491084 2.490150 0.000000 8.568050 7.622157 6.733165 6.910351 7.944828 8.715131 6.283724 6.200880 7.245912 7.585116 6.968409 5.877564 5.432664 6.203300 2.868861 2.619104 4.101545 4.696456 5.953179 6.610333 6.207583 5.016189 2.161885 1.092359 2.163040 3.410006 3.886522 3.414920 4.451347 5.060917 6.610174 7.018406 7.646840 0.000000 6.384907 5.948416 4.868192 4.154214 4.761470 5.867831 3.233380 3.899052 5.286173 6.184524 5.992324 4.818093 3.589526 2.429693 2.983172 4.405635 3.489676 4.887606 5.765938 5.565326 4.394245 3.149873 2.171284 3.420757 3.888290 3.406254 2.156152 1.093129 5.462059 2.258683 6.826887 4.663761 6.523763 4.320804 0.000000 10.445331 9.664690 8.697174 8.565473 9.440950 10.344573 7.706067 7.698932 8.902379 9.220054 8.418962 7.137813 6.719601 7.259117 4.921169 5.047774 6.017098 6.823703 7.941654 8.331018 7.692133 6.529923 3.408775 2.155105 1.092483 2.161833 3.409148 3.888204 6.769912 6.261739 8.677074 8.271042 9.309503 2.489039 4.980662 0.000000 8.731900 8.396395 7.340409 6.542016 6.970471 8.082251 5.509244 6.006032 7.399086 8.113195 7.639902 6.304777 5.348968 4.487244 4.979217 6.157650 5.602058 6.939017 7.782433 7.508377 6.301186 5.217723 3.407720 3.886461 3.409054 2.161782 1.092288 2.154574 7.456868 4.309980 8.822798 6.376991 8.390195 4.978710 2.476233 4.312653 0.000000 10.512192 9.980337 8.940350 8.420572 9.047949 10.083604 7.405986 7.625147 8.969357 9.447473 8.711614 7.324102 6.690950 6.598788 5.701606 6.405223 6.592857 7.718888 8.693868 8.699617 7.726621 6.605948 3.884997 3.406439 2.159929 1.092554 2.159793 3.407373 7.981776 5.972020 9.607767 8.003168 9.620229 4.312201 4.305968 2.490318 2.490340 0.000000 4.609632 3.897677 2.905407 2.786598 3.720907 4.532446 2.735681 2.164831 1.092134 2.157177 3.406262 3.885430 3.414011 3.891823 5.404814 6.003883 5.737370 6.298059 6.932413 7.042691 6.541037 5.868081 6.561476 7.744126 8.784214 8.802781 7.779819 6.576952 6.520623 5.758874 7.591121 6.936928 7.766596 7.988848 5.837426 9.727337 8.055911 9.758491 0.000000 6.765319 5.985712 4.617035 4.080317 5.161246 6.416258 2.704421 2.161914 3.410807 3.882607 3.406867 2.159218 1.092324 2.649321 3.261503 4.167748 4.554596 5.727217 6.851782 7.005171 6.085885 4.784779 3.201847 4.195504 4.872591 4.745914 3.885080 2.985247 5.936251 4.213587 7.783789 6.548578 8.023439 4.766999 2.678658 5.809814 4.276325 5.620414 4.315007 0.000000 6.891274 5.957443 4.976247 5.106194 6.173987 6.982258 4.672555 3.407875 2.154824 1.092263 2.161009 3.407750 3.882571 5.702843 6.458540 6.611682 7.302997 7.779903 8.643441 9.032147 8.620574 7.759005 7.537664 8.446168 9.447322 9.624148 8.828610 7.743488 7.691692 7.655577 9.198667 9.154207 9.839715 8.530774 7.239783 10.241074 9.199196 10.531790 2.478939 4.974866 0.000000 8.486815 7.491859 6.135657 5.915074 7.138489 8.331630 4.658593 3.409829 3.885428 3.407971 2.162172 1.092149 2.153826 4.945096 4.811060 5.002168 6.416590 7.324916 8.578530 9.003741 8.282613 6.978187 4.903599 5.384351 5.989195 6.141755 5.708071 5.066605 7.201260 6.576192 9.357123 8.866428 10.044471 5.628596 5.057008 6.636682 6.172694 6.881445 4.977559 2.483415 4.312040 0.000000 8.539568 7.482007 6.276144 6.303752 7.533380 8.559338 5.385079 3.887964 3.407116 2.159704 1.092465 2.160389 3.405149 6.103938 6.220927 6.179736 7.582590 8.217938 9.354023 9.867414 9.343224 8.209563 6.881717 7.475425 8.286058 8.533614 8.004109 7.158459 7.988843 7.983086 9.979306 9.957033 10.824277 7.530940 6.945976 8.923901 8.446506 9.331577 4.306868 4.308954 2.490038 2.491846 0.000000 3.406216 2.156975 1.092437 2.164736 3.413394 3.885115 2.727944 2.814987 2.912849 3.883009 4.594260 4.535230 3.744281 3.838610 3.342212 3.825309 3.265526 3.531552 4.225758 4.621685 4.416575 3.763655 4.949996 6.069283 7.320999 7.622618 6.768430 5.386632 3.724245 4.107276 4.852045 5.140602 5.455546 6.120668 4.864848 8.211994 7.316698 8.689117 2.833603 4.216980 4.442944 5.430359 5.520395 0.000000 3.407494 3.882642 3.409953 2.159412 1.092088 2.161186 2.706118 4.059312 4.589444 5.964169 6.750843 6.405874 5.151362 2.682156 5.722421 7.018953 5.108590 5.962852 6.057919 5.323630 4.341552 4.205370 6.317655 7.718607 8.488197 8.063126 6.742645 5.735094 6.798736 3.782440 6.955589 4.059054 5.781023 8.321363 4.678412 9.570889 6.647368 8.892336 4.186049 5.216573 6.582065 7.285467 7.823056 4.312882 0.000000 2.161637 1.092111 2.153308 3.406467 3.882640 3.407706 4.665352 5.136226 5.003675 5.966683 6.891517 6.990832 6.196037 5.638383 5.088934 5.412146 4.165719 3.716422 3.581236 3.906037 4.326867 4.445664 6.752411 7.816829 9.103703 9.449548 8.598107 7.219359 4.010579 5.153870 3.789311 4.980916 4.319304 7.761382 6.672048 9.957390 9.121140 10.517946 4.471859 6.604675 6.225610 7.897099 7.742154 2.478646 4.974705 0.000000 2.161147 3.407840 3.885004 3.408557 2.155078 1.092258 4.659642 5.915713 6.135153 7.491086 8.486070 8.332362 7.141501 4.933946 6.898910 8.002679 5.735161 6.081300 5.633577 4.723387 4.260842 4.836347 7.821449 9.167476 10.077990 9.820759 8.590307 7.494795 6.965834 4.911120 6.265254 3.866624 4.730008 9.602836 6.549150 11.116366 8.606324 10.699191 5.430557 7.291965 7.895280 9.277299 9.524560 4.977372 2.487277 4.311720 0.000000 1.092450 2.159630 3.405715 3.885819 3.405383 2.160036 5.380768 6.322963 6.298918 7.496240 8.545848 8.566713 7.547018 6.054473 6.643332 7.349289 5.335585 5.103534 4.441414 3.961913 4.246459 4.937726 7.998329 9.205872 10.340094 10.418004 9.380183 8.108834 5.778204 5.496255 4.707242 4.365916 3.861543 9.361967 7.361062 11.281563 9.671762 11.410223 5.548022 7.835402 7.754222 9.526301 9.495061 4.306532 4.310356 2.490188 2.490868 0.000000 0.1996893 0.1643006 0.1153050 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1434.73194675974 -1434.73194676 1 2.0244 1.421824996187e+03 -8.580305941014e+03 3.106628965475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589371774 LenY= 8589096674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0244 Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14480 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 7.92D-14 1.00D-09 XBig12= 3.77D+02 3.64D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.92D-14 1.00D-09 XBig12= 2.97D+01 5.90D-01. 144 vectors produced by pass 2 Test12= 7.92D-14 1.00D-09 XBig12= 1.17D+00 3.00D-01. 144 vectors produced by pass 3 Test12= 7.92D-14 1.00D-09 XBig12= 2.90D-02 1.74D-02. 144 vectors produced by pass 4 Test12= 7.92D-14 1.00D-09 XBig12= 4.06D-04 1.55D-03. 144 vectors produced by pass 5 Test12= 7.92D-14 1.00D-09 XBig12= 5.78D-06 2.01D-04. 144 vectors produced by pass 6 Test12= 7.92D-14 1.00D-09 XBig12= 6.36D-08 1.57D-05. 91 vectors produced by pass 7 Test12= 7.92D-14 1.00D-09 XBig12= 5.71D-10 1.45D-06. 25 vectors produced by pass 8 Test12= 7.92D-14 1.00D-09 XBig12= 5.16D-12 1.39D-07. 3 vectors produced by pass 9 Test12= 7.92D-14 1.00D-09 XBig12= 4.31D-14 1.26D-08. 1 vectors produced by pass 10 Test12= 7.92D-14 1.00D-09 XBig12= 5.31D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1128 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.96 Bohr**3. 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1208 25.8206 30.9588 41.9249 44.6452 57.4334 63.1312 75.3576 78.1760 84.7859 97.3982 99.5046 147.1220 156.7254 175.0466 186.0718 224.7566 237.0917 248.0366 292.1421 299.1932 347.0879 364.2203 390.7593 416.1288 419.9149 421.7763 426.1083 452.7675 463.1574 471.4765 487.2263 529.1016 575.4281 621.8017 628.6452 629.2943 630.7528 632.0168 682.5772 701.3671 719.9926 722.5802 727.0125 730.6969 733.9896 740.0302 775.4218 787.8705 792.9078 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