Gaussian 16 GINC-C-3PO STEFANO Reactants ES64L-G16RevC.02 26-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p nosymm opt=CalcFC freq uwb97xd/def2svp scrf=(smd,solvent=dichloromethane) Guess=(mix,always) 341.2146609999998 0 2 AuxInfo=1/0/N:31,42,27,29,38,40,25,26,36,37,24,35,23,22;18,14,16,12,13,1,3,11,9,2,8,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:45nCCCHHHHNC3O1C3C3C3C3HC3HC3HHHPO1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.6954,2.3432,.6712;2.0005,1.4781,-.4972;2.4868,.335,.32;2.5192,2.607,1.3464;.8946,3.0808,.5694;3.3506,.5033,.9758;2.3709,-.6827,-.0636;1.2298,.9676,.6813;1.2616,1.5154,-1.7862;.4878,2.4283,-1.9996;1.4135,.3718,-2.7305;2.5855,-.3914,-2.8127;.3266,.0659,-3.5607;2.6631,-1.4536,-3.7113;3.4503,-.1463,-2.194;.4013,-1.0048,-4.445;-.5785,.6728,-3.4932;1.5704,-1.7659,-4.5201;3.5817,-2.04,-3.7799;-.4532,-1.2484,-5.0801;1.6305,-2.6055,-5.2165;-.1867,-.0749,2.3461;-.1105,-.4379,3.8184;-1.5691,1.0569,1.9937;-1.8261,1.6355,.7408;-2.371,1.4082,3.0886;-2.8872,2.5269,.5877;-1.1956,1.4064,-.1192;-3.4302,2.299,2.9294;-2.1562,.9715,4.0666;-3.6931,2.8577,1.6784;-3.0798,2.9705,-.392;-4.0533,2.5579,3.7887;-4.5229,3.5575,1.5539;-.3272,-1.5559,1.2924;-.448,-1.5253,-.1057;-.2192,-2.7921,1.9432;-.4704,-2.7139,-.8332;-.5179,-.5762,-.6385;-.2476,-3.9784,1.2121;-.1143,-2.8124,3.0305;-.3721,-3.9426,-.1769;-.5612,-2.6764,-1.9217;-.1697,-4.9362,1.732;-.3892,-4.8725,-.7502; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-63653.inp" -scrdir="/tmp/" chk=backtoint1_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64gb nproc=16 #p nosymm opt=CalcFC freq uwb97xd/def2svp scrf=(smd,solvent=dichlorome 1/10=4,18=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=2,72=9,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=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 4/13=-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 Reactants 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 12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 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 (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 1 1 1 1 2 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 8 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4854 1.0973 1.0934 1.4524 1.4869 1.4978 1.4863 1.0976 1.0938 1.4529 2.4218 1.2156 1.4908 1.401 1.4014 1.3935 1.0912 1.3907 1.0919 1.3948 1.092 1.397 1.0922 1.0925 1.5182 1.8211 1.823 1.4037 1.4019 1.3942 1.0907 1.3931 1.0924 1.3959 1.0925 1.3951 1.0926 1.0926 1.4036 1.4012 1.3937 1.0907 1.3938 1.0925 1.3965 1.0929 1.3949 1.0926 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 5 8 8 3 9 9 9 6 7 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 118.0205 118.0392 116.4173 117.6503 113.8778 94.7422 124.4343 131.1856 115.7928 117.8969 119.2079 115.8258 117.7462 113.6204 97.6591 126.872 119.3132 119.1758 118.6479 121.994 122.705 117.6165 119.6785 119.977 120.4883 119.5185 120.2032 119.0146 120.7787 120.0654 119.7809 120.1536 119.902 119.9665 120.1314 120.161 119.9089 119.9297 137.7491 92.4873 89.8536 111.9862 111.7231 109.5416 124.6024 116.0249 119.2835 120.0568 120.7505 119.1883 120.3843 119.1174 120.498 120.3361 119.4878 120.1748 120.1261 119.6839 120.19 119.7974 120.0833 120.118 124.3789 116.2503 119.2412 120.1801 120.734 119.0843 120.3738 119.0829 120.5432 120.2585 119.4659 120.2751 120.155 119.6732 120.1717 119.7876 120.0716 120.1405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 2 2 8 8 22 22 5 5 -1 -2 184.3881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.0703 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 D117 D118 D119 4 4 5 5 4 4 5 5 1 1 9 9 9 9 9 1 1 3 3 8 8 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 8 8 8 8 3 3 3 3 22 22 22 9 9 9 9 9 9 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 3 22 3 22 6 7 6 7 23 24 35 10 11 10 11 10 11 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 60.1601 -150.7454 -151.1432 -2.0486 -58.8812 77.039 159.7483 -64.3316 -60.3011 150.305 153.9551 4.5612 178.6713 -51.9276 57.5352 11.476 -163.7159 148.6209 -26.5709 79.3293 -95.8626 58.7144 -81.6252 -161.1745 58.4858 -65.0343 62.2054 171.7594 62.715 -170.0453 -60.4913 -30.2769 149.7318 154.6734 -25.3178 179.6389 -1.8338 -0.37 178.1573 -178.8554 0.4715 1.1531 -179.52 -0.6246 179.3779 -179.1662 0.8363 -0.9371 179.1399 179.7481 -0.1749 0.8453 -179.381 -179.1572 0.6165 -0.0631 -179.8367 179.8598 0.0862 30.4915 -146.0373 175.2327 -1.2961 -60.2364 123.2348 -38.8926 136.9231 178.3786 -5.8057 53.6948 -130.4895 -177.8132 1.4102 -1.3895 177.8338 178.1431 -2.0639 1.4187 -178.7883 0.5105 -179.8947 -178.725 0.8698 -0.5631 179.4579 179.6468 -0.3322 0.3572 179.941 -179.2348 0.349 -0.3319 -179.9156 179.6469 0.0633 176.2026 -3.3324 0.5036 -179.0314 -176.8151 3.2913 -0.7724 179.334 -0.0383 -179.7811 179.5044 -0.2385 0.5758 -179.5619 -179.5322 0.3302 -0.1652 -179.9534 179.5755 -0.2127 -0.1026 179.6853 -179.9643 -0.1763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 45 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 20 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00190 0.00407 0.00699 0.00879 0.01129 0.01205 0.01274 0.01394 0.01588 0.01759 0.01818 0.01836 0.01853 0.01866 0.01886 0.01928 0.02114 0.02174 0.02356 0.02405 0.02497 0.02589 0.02602 0.02633 0.02712 0.02717 0.02812 0.02874 0.02924 0.02983 0.03026 0.03030 0.03052 0.03071 0.03078 0.03296 0.03555 0.03681 0.03947 0.04030 0.04151 0.04540 0.05136 0.05161 0.06210 0.06248 0.08442 0.10547 0.10764 0.10807 0.10873 0.10942 0.11273 0.11382 0.11634 0.11678 0.11710 0.11849 0.12171 0.12189 0.12215 0.12465 0.12503 0.12805 0.15492 0.17385 0.17526 0.18431 0.18532 0.18896 0.19167 0.19229 0.19290 0.19302 0.19323 0.19503 0.19971 0.20240 0.21145 0.22179 0.23032 0.23292 0.24977 0.28160 0.28810 0.29024 0.29583 0.30492 0.33388 0.35028 0.35139 0.35372 0.36108 0.36229 0.36348 0.36354 0.36376 0.36390 0.36486 0.36495 0.36528 0.36547 0.36614 0.36650 0.36656 0.36675 0.36950 0.37077 0.37763 0.38860 0.42433 0.42878 0.43206 0.43235 0.43531 0.44008 0.48349 0.48667 0.48740 0.48839 0.48880 0.49176 0.52064 0.52459 0.52801 0.54687 0.58418 0.87232 -8.58229538e-10 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 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 A82 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 D117 D118 D119 2.79707 2.07490 2.06588 2.75868 2.78787 2.79497 2.82255 2.07524 2.06767 2.77795 6.17442 2.29743 2.81607 2.64729 2.65002 2.63369 2.06141 2.62742 2.06313 2.63588 2.06369 2.64102 2.06384 2.06467 2.86567 3.43063 3.43985 2.64951 2.64917 2.63355 2.06379 2.63362 2.06454 2.63780 2.06421 2.63802 2.06456 2.06474 2.64728 2.65016 2.63443 2.06397 2.63280 2.06508 2.63641 2.06414 2.63786 2.06448 2.06445 2.05584 2.06373 2.03119 2.06343 1.98958 1.66091 2.20172 2.33261 2.11005 2.07024 2.07158 2.02255 2.05713 1.98548 1.68011 2.61086 1.97969 2.07622 2.08266 2.12423 2.13964 2.05674 2.08675 2.09507 2.10351 2.08457 2.09960 2.07427 2.10922 2.09574 2.09088 2.09656 2.09220 2.09440 2.09658 2.09682 2.09318 2.09318 2.51496 1.65497 1.32514 1.97826 1.95865 1.90906 2.12120 2.06779 2.09256 2.09184 2.09916 2.09217 2.09213 2.08861 2.10245 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0.00489 -0.00998 3.13987 3.13219 -0.00115 3.09418 -0.05064 0.00301 3.14138 -3.08966 0.05492 0.00509 -3.13352 -0.01145 3.13772 3.13332 -0.00070 -0.00479 3.13993 3.13380 -0.00467 0.01176 -3.13286 -3.13745 0.00111 -0.00362 3.14101 3.13483 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00010 -0.00008 -0.00006 -0.00005 -0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 0.00007 0.00009 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.79707 2.07490 2.06588 2.75868 2.78788 2.79497 2.82256 2.07524 2.06767 2.77795 6.17442 2.29743 2.81607 2.64729 2.65002 2.63369 2.06141 2.62742 2.06313 2.63588 2.06369 2.64102 2.06384 2.06467 2.86567 3.43064 3.43985 2.64951 2.64917 2.63355 2.06379 2.63362 2.06454 2.63780 2.06421 2.63802 2.06456 2.06474 2.64728 2.65016 2.63443 2.06397 2.63280 2.06508 2.63642 2.06414 2.63786 2.06448 2.06445 2.05584 2.06373 2.03119 2.06343 1.98958 1.66090 2.20172 2.33262 2.11003 2.07024 2.07158 2.02255 2.05713 1.98548 1.68010 2.61086 1.97967 2.07622 2.08266 2.12424 2.13964 2.05675 2.08675 2.09507 2.10350 2.08457 2.09960 2.07427 2.10922 2.09574 2.09088 2.09656 2.09220 2.09440 2.09658 2.09682 2.09318 2.09318 2.51506 1.65487 1.32513 1.97825 1.95867 1.90906 2.12119 2.06780 2.09255 2.09184 2.09914 2.09218 2.09213 2.08861 2.10245 2.09707 2.08574 2.10034 2.09685 2.08963 2.09670 2.09535 2.09420 2.09361 2.16098 2.03456 2.08661 2.09393 2.10676 2.08249 2.09797 2.08814 2.09708 2.09980 2.08677 2.09660 2.09553 2.08967 2.09798 2.09247 2.09382 2.09690 3.43886 2.44428 1.02151 -2.51170 -2.66875 0.08122 -1.00256 1.92495 2.79757 -0.55811 -1.01383 2.65241 2.56777 -0.04918 2.87890 -0.69014 1.24606 -0.20180 2.95237 2.38666 -0.74236 1.06052 -2.06850 1.01651 -2.00762 -2.81348 0.44557 -1.55913 0.93014 2.82899 1.35023 -2.44369 -0.54484 -0.25496 2.87548 2.89957 -0.25318 3.11816 -0.03284 -0.01209 3.12010 -3.11059 0.01578 0.02020 -3.13662 -0.00480 3.13903 -3.13708 0.00674 -0.01134 3.12866 -3.13741 0.00260 0.01377 -3.13172 -3.13006 0.00764 -0.00569 3.13980 3.13749 -0.00021 0.13026 -2.94975 2.87376 -0.20626 -1.20940 1.99377 -1.17566 1.91691 2.60991 -0.58071 0.39871 -2.79191 -3.11736 0.01771 -0.03820 3.09687 3.11293 -0.03131 0.03188 -3.11236 0.02049 -3.13057 -3.11461 0.01752 -0.00781 3.13320 3.13645 -0.00572 0.00361 3.13695 -3.12844 0.00489 -0.00998 3.13987 3.13219 -0.00115 3.09419 -0.05063 0.00300 3.14137 -3.08968 0.05490 0.00509 -3.13352 -0.01144 3.13773 3.13333 -0.00069 -0.00479 3.13993 3.13380 -0.00467 0.01176 -3.13286 -3.13745 0.00111 -0.00362 3.14101 3.13483 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000306 0.000080 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.333791e-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 1 1 1 1 2 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 8 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4801 1.098 1.0932 1.4598 1.4753 1.479 1.4936 1.0982 1.0942 1.47 3.2674 1.2157 1.4902 1.4009 1.4023 1.3937 1.0909 1.3904 1.0918 1.3948 1.0921 1.3976 1.0921 1.0926 1.5164 1.8154 1.8203 1.4021 1.4019 1.3936 1.0921 1.3937 1.0925 1.3959 1.0923 1.396 1.0925 1.0926 1.4009 1.4024 1.3941 1.0922 1.3932 1.0928 1.3951 1.0923 1.3959 1.0925 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 5 8 8 3 9 9 9 6 7 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 117.7911 118.2432 116.3788 118.2259 113.9944 95.1634 126.1494 133.6489 120.8967 118.616 118.6926 115.8835 117.8646 113.7599 96.2631 149.5914 113.4281 118.9587 119.3276 121.7096 122.5925 117.8426 119.5618 120.0388 120.522 119.4371 120.298 118.8468 120.8493 120.0769 119.7987 120.1242 119.8745 120.0 120.1254 120.1387 119.9303 119.9306 144.0966 94.8227 75.9247 113.3461 112.2224 109.3812 121.5357 118.4758 119.8946 119.8537 120.2727 119.8725 119.87 119.6683 120.4615 120.1532 119.504 120.3406 120.1408 119.7268 120.1324 120.0545 119.9887 119.9551 123.8154 116.5716 119.5541 119.9733 120.7085 119.318 120.2046 119.6414 120.1538 120.3096 119.563 120.1261 120.0651 119.7294 120.2053 119.8894 119.967 120.1434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 2 8 22 5 -1 197.03 -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 D116 D117 D118 4 4 5 5 4 4 5 5 1 1 9 9 9 9 9 1 1 3 3 8 8 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 8 8 8 8 3 3 3 3 22 22 22 9 9 9 9 9 9 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 3 22 3 22 6 7 6 7 23 24 35 10 11 10 11 10 11 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 58.5285 -143.9086 -152.9081 4.6548 -57.4431 110.3062 160.2881 -31.9625 -58.0883 151.9716 147.1209 -2.8192 164.9482 -39.5401 71.3945 -11.5647 169.1547 136.7448 -42.5359 60.7614 -118.5192 58.2427 -115.0353 -161.2 25.522 -89.3456 53.2823 162.0774 77.3648 -140.0073 -31.2122 -14.6046 164.7555 166.1353 -14.5046 178.6571 -1.8817 -0.6924 178.7688 -178.223 0.9049 1.1572 -179.7149 -0.2749 179.8531 -179.742 0.386 -0.6499 179.2593 -179.76 0.1491 0.7888 -179.4342 -179.3396 0.4374 -0.3258 179.8972 179.7651 -0.0119 7.4637 -169.0077 164.6528 -11.8187 -69.2956 114.2329 -67.3644 109.8254 149.5389 -33.2712 22.8465 -159.9637 -178.6111 1.016 -2.1889 177.4383 178.3575 -1.7942 1.8264 -178.3253 1.1739 -179.3681 -178.4547 1.0032 -0.4477 179.5195 179.7052 -0.3276 0.2068 179.7338 -179.2466 0.2804 -0.5718 179.901 179.4612 -0.066 177.2834 -2.9013 0.1727 179.988 -177.0247 3.1465 0.2914 -179.5374 -0.6562 179.778 179.5259 -0.0399 -0.2746 179.9046 179.5534 -0.2675 0.674 -179.4997 -179.7626 0.0637 -0.2072 179.9668 179.6128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0390731304 PCM SMD-Coulomb. Total charges None Matrix inversion 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 0 341.2146609999998 AuxInfo=1/0/N:31,42,27,29,38,40,25,26,36,37,24,35,23,22;18,14,16,12,13,1,3,11,9,2,8,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:45nCCCHHHHNC3O1C3C3C3C3HC3HC3HHHPO1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:1.6954,2.3432,.6712;2.0005,1.4781,-.4972;2.4868,.335,.32;2.5192,2.607,1.3464;.8946,3.0808,.5694;3.3506,.5033,.9758;2.3709,-.6828,-.0636;1.2298,.9676,.6813;1.2616,1.5154,-1.7862;.4878,2.4283,-1.9996;1.4135,.3718,-2.7305;2.5855,-.3914,-2.8127;.3266,.0659,-3.5607;2.6631,-1.4536,-3.7113;3.4503,-.1463,-2.194;.4013,-1.0048,-4.445;-.5785,.6728,-3.4932;1.5704,-1.7659,-4.52;3.5817,-2.04,-3.7799;-.4532,-1.2484,-5.0801;1.6305,-2.6055,-5.2165;-.1867,-.0749,2.3461;-.1105,-.4379,3.8184;-1.5691,1.0569,1.9937;-1.8261,1.6355,.7408;-2.371,1.4082,3.0886;-2.8872,2.5269,.5877;-1.1956,1.4064,-.1192;-3.4302,2.299,2.9294;-2.1562,.9715,4.0666;-3.6931,2.8577,1.6784;-3.0798,2.9705,-.392;-4.0533,2.5579,3.7887;-4.5229,3.5575,1.5539;-.3272,-1.5559,1.2924;-.448,-1.5253,-.1057;-.2192,-2.7921,1.9432;-.4704,-2.7139,-.8332;-.5179,-.5762,-.6385;-.2476,-3.9784,1.2121;-.1143,-2.8124,3.0305;-.3721,-3.9426,-.1769;-.5612,-2.6764,-1.9216;-.1697,-4.9362,1.7319;-.3892,-4.8725,-.7502; 0.000000 1.485438 0.000000 2.186924 1.486913 0.000000 1.097343 2.223112 2.493305 0.000000 1.093429 2.220163 3.183808 1.862097 0.000000 2.493533 2.223229 1.097576 2.292136 3.583330 0.000000 3.186358 2.234860 1.093801 3.582263 4.092018 1.856626 0.000000 1.452370 1.497788 1.452858 2.189241 2.142574 2.190945 2.140246 0.000000 2.629160 1.486303 2.707505 3.547790 2.852090 3.607957 3.004994 2.527797 0.000000 2.932314 2.334148 3.709193 3.918439 2.681625 4.555668 4.119810 3.141854 1.215578 0.000000 3.941777 2.560531 3.233980 4.779123 4.300905 4.184076 3.023413 3.468290 1.490831 2.370770 0.000000 4.517494 3.032977 3.217247 5.127651 5.133611 3.967187 2.772739 3.986515 2.538159 3.607255 1.400959 0.000000 4.996815 3.765768 4.449471 5.945063 5.144897 5.469489 4.119324 4.429733 2.474596 2.836183 1.401442 2.423009 0.000000 5.878628 4.400514 4.413736 6.487631 6.481724 5.125550 3.739657 5.216406 3.805898 4.767691 2.419759 1.393459 2.791134 0.000000 4.181730 2.760447 2.734964 4.580646 4.958063 3.237259 2.447726 3.799827 2.778141 3.929733 2.169004 1.091183 3.416114 2.151915 0.000000 6.249768 4.930297 5.371141 7.146421 6.486955 6.352810 4.814508 5.554753 3.763066 4.215954 2.420581 2.794889 1.390743 2.419763 3.885899 0.000000 5.030226 4.034351 4.904117 6.062914 4.947103 5.953056 4.722148 4.558829 2.647568 2.539667 2.154209 3.406846 1.091873 3.882907 4.311623 2.163440 0.000000 6.621897 5.185773 5.355292 7.378198 7.060472 6.206695 4.655502 5.885708 4.282061 5.011627 2.792276 2.415512 2.413086 1.394815 3.401077 1.397025 3.408762 0.000000 6.525574 5.064969 4.862952 7.000186 7.236017 5.398038 4.137491 5.871895 4.690278 5.719075 3.408668 2.155430 3.883108 1.092033 2.473525 3.410130 4.974855 2.160624 0.000000 7.112926 5.870072 6.349111 8.062223 7.244057 7.362849 5.784504 6.398149 4.629101 4.888116 3.410317 3.887034 2.155071 3.409775 4.978045 1.092152 2.495019 2.162474 4.312467 0.000000 7.691482 6.251791 6.327083 8.428024 8.145717 7.139207 5.549518 6.907309 5.374436 6.082249 3.884772 3.404774 3.402697 2.158407 4.300518 2.160615 4.312405 1.092505 2.488135 2.490362 0.000000 3.492170 3.908967 3.379480 3.938771 3.779512 3.837254 3.566180 2.421760 4.658673 5.060299 5.341613 5.864990 5.930739 6.834778 5.817690 6.879673 5.900042 7.286373 7.455905 7.523119 8.179193 0.000000 4.571756 5.172165 4.425172 4.722008 4.893619 4.576592 4.613789 3.689596 6.091781 6.513221 6.772468 7.158262 7.409116 8.088252 6.993764 8.298572 7.410244 8.609177 8.598393 8.941877 9.452925 1.518231 0.000000 3.749779 4.373077 4.446678 4.419980 3.492122 5.054331 4.773131 3.092604 4.744563 4.696591 5.628830 6.516065 5.952023 7.533961 6.646722 7.041995 5.588782 7.762307 8.334030 7.523181 8.696961 1.821121 2.773401 0.000000 3.592553 4.024893 4.524287 4.493536 3.085533 5.304241 4.861702 3.128545 3.991735 3.673199 4.913476 6.016420 5.059693 7.036768 6.295076 6.230992 4.517743 7.126179 7.949241 6.639670 8.088486 2.861882 4.088259 1.403735 0.000000 4.822287 5.654473 5.693482 5.327946 4.450723 6.166025 6.065865 4.353773 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1.092207 3.418433 2.151163 0.000000 6.209023 5.293270 4.284386 6.658225 6.967627 4.833205 3.244798 4.860161 5.610271 6.444142 5.347846 5.061509 5.914791 5.372593 5.008424 6.174957 6.444480 5.917852 5.549216 6.872986 6.457979 4.065419 4.491215 5.370452 5.942423 6.235553 7.170757 5.662051 7.417827 6.181187 7.827324 7.782432 8.186438 8.841164 2.423578 2.794340 1.393220 2.415751 3.886458 0.000000 5.967518 5.538924 4.443028 6.343779 6.629046 4.868219 3.739018 4.557879 6.167687 6.804705 6.411879 6.380999 7.108922 7.035303 6.157443 7.693142 7.418100 7.655987 7.309452 8.403533 8.343821 2.840127 2.706064 4.525006 5.444970 5.246876 6.754924 5.345440 6.598326 4.965424 7.251109 7.544965 7.295876 8.328885 2.162596 3.411597 1.092791 3.881875 4.321986 2.159821 0.000000 6.172953 5.009098 4.284221 6.731398 6.885160 4.983827 3.205274 4.932240 4.996970 5.852264 4.425873 4.124097 4.810685 4.227836 4.315646 4.892286 5.422022 4.610578 4.485672 5.555508 5.108515 4.615013 5.351768 5.556639 5.857975 6.482359 6.959874 5.500918 7.495196 6.614867 7.704150 7.430321 8.308106 8.642926 2.798085 2.419286 2.416237 1.395131 3.403527 1.395896 3.407747 0.000000 5.828304 4.495404 4.439601 6.609803 6.309404 5.380472 3.613091 4.821311 3.849044 4.506694 2.995412 3.165779 2.881719 3.214701 3.858584 2.928827 3.427098 3.092778 3.925887 3.499391 3.742456 5.001454 6.120067 5.258704 5.100990 6.215514 5.909176 4.700583 6.895786 6.659725 6.757150 6.143531 7.763713 7.543539 3.407816 2.153869 3.881404 1.092295 2.467804 3.407062 4.974156 2.160832 0.000000 7.007999 6.136241 4.989855 7.335758 7.834407 5.354229 3.974307 5.698825 6.560658 7.454287 6.245785 5.784278 6.852492 5.974500 5.630742 7.005727 7.450455 6.587253 5.968334 7.707057 7.019239 4.903478 5.092860 6.332104 6.978581 7.134967 8.226105 6.699237 8.361769 6.969612 8.847081 8.857944 9.083218 9.869998 3.411878 3.886813 2.155031 3.407638 4.978935 1.092477 2.483924 2.162514 4.312004 0.000000 6.948953 5.692064 4.987295 7.451908 7.701476 5.592855 3.914263 5.806852 5.603667 6.522903 4.784650 4.248646 5.078224 4.004729 4.487374 4.869116 5.815949 4.334362 4.065401 5.489951 4.622680 5.707071 6.409299 6.613542 6.850091 7.518871 7.896374 6.454642 8.485435 7.649291 8.652746 8.300422 9.280060 9.552219 3.890540 3.408054 3.406951 2.159274 4.301373 2.161842 4.310923 1.092461 2.489044 2.494119 0.000000 0.2714473 0.1530665 0.1334763 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= 487 487 487 487 487 MxSgAt= 45 MxSgA2= 45. 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= 486 486 486 486 486 MxSgAt= 45 MxSgA2= 45. 1 0.7589 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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. 13600 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= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 6.96D-14 1.00D-09 XBig12= 2.14D-01 1.11D-01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.96D-14 1.00D-09 XBig12= 7.53D-02 4.29D-02. 132 vectors produced by pass 2 Test12= 6.96D-14 1.00D-09 XBig12= 3.56D-03 1.18D-02. 132 vectors produced by pass 3 Test12= 6.96D-14 1.00D-09 XBig12= 9.18D-05 8.62D-04. 132 vectors produced by pass 4 Test12= 6.96D-14 1.00D-09 XBig12= 1.45D-06 1.71D-04. 132 vectors produced by pass 5 Test12= 6.96D-14 1.00D-09 XBig12= 2.01D-08 1.61D-05. 132 vectors produced by pass 6 Test12= 6.96D-14 1.00D-09 XBig12= 2.06D-10 1.06D-06. 89 vectors produced by pass 7 Test12= 6.96D-14 1.00D-09 XBig12= 2.01D-12 9.43D-08. 20 vectors produced by pass 8 Test12= 6.96D-14 1.00D-09 XBig12= 1.87D-14 7.86D-09. 2 vectors produced by pass 9 Test12= 6.96D-14 1.00D-09 XBig12= 1.53D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 1035 with 138 vectors. 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0.001420582 -0.001479366 0.001048288 0.000761441 -0.001252336 0.001624985 0.001165196 -0.000967711 0.000225615 0.000119628 -0.000163908 0.000181962 0.000139975 -0.000108137 0.000174305 0.000145292 -0.000109156 0.000130206 0.000080027 -0.000026316 0.001914202 0.001650310 -0.001090574 0.000246199 0.000264487 -0.000806158 -0.000182876 0.000040868 -0.000710738 -0.000034388 0.000077554 -0.000563920 -0.000033513 0.000072016 -0.000434890 -0.000103767 -0.000109059 -0.000394059 -0.000057527 -0.000115346 -0.000191090 -0.000000326 0.000020623 -0.000045328 -0.000102195 -0.000264950 -0.000203157 -0.000009743 -0.000009862 -0.000038876 -0.000078656 -0.000245997 -0.000106700 -0.000004550 -0.000011365 -0.000008116 -0.000008731 -0.000035400 -0.000011517 -0.000007093 -0.000030103 0.000002759 -0.002430036 -0.002030197 0.003608543 -0.003299835 -0.002026884 0.001735197 -0.000452752 -0.000320173 0.000733960 0.000096230 -0.000403507 0.000586589 -0.000671838 0.000031062 0.000452781 0.000304775 -0.000229756 0.000147798 0.000031466 -0.000048525 0.000070815 -0.000373487 0.000319352 0.000040867 -0.000096165 0.000006186 0.000047842 0.000090949 0.000156283 -0.000123015 0.000058402 -0.000028581 0.000001540 -0.000043932 0.000054074 -0.000014060 0.000025928 0.000028958 -0.000039811 -0.000257811 -0.000348885 0.000626021 -0.000021553 0.000124791 0.000619010 -0.000192140 -0.000553906 0.000230784 0.000098387 0.000337836 0.000251335 0.000007996 0.000025198 0.000076469 0.000049345 -0.000322770 -0.000157290 -0.000033745 -0.000079371 0.000019638 0.000144889 0.000127525 -0.000147880 0.000017850 0.000058016 0.000020610 0.000010145 -0.000039840 -0.000039252 0.000023102 0.000027197 -0.000039195 0.003608543 0.000729280 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 0.7578 0.7573 0.7575 0.7576 0.7575 0.7575 0.7574 0.7573 0.7571 0.7571 0.7573 0.7572 0.7572 0.7572 0.7572 0.7572 0.7572 0.7572 open 1 1 1 -1394.65954274340 -1394.81682881302 -0.157286069618 -1394.99943004129 -0.182601228273 -1395.04112760342 -0.041697562121 -1395.04857068183 -0.007443078412 -1395.05056990177 -0.001999219943 -1395.05088030383 -0.000310402055 -1395.05092362234 -0.000043318516 -1395.05093546845 -0.000011846108 -1395.05093898497 -0.000003516524 -1395.05094018775 -0.000001202780 -1395.05094067929 -0.000000491535 -1395.05094085943 -0.000000180138 -1395.05094090578 -0.000000046351 -1395.05094091968 -0.000000013907 -1395.05094092709 -0.000000007408 -1395.05094092967 -0.000000002581 -1395.05094093023 -0.000000000553 -1395.05094093039 -0.000000000161 -1395.05094093038 0.000000000009 -1395.05094093041 -0.000000000030 -1395.05094093 21 0.7572 1.382982800393e+03 -8.053491572148e+03 2.877342069298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589443485 LenY= 8589203875 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. 0.7572 (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 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.00064 0.00053 -0.00005 -0.00002 0.00002 0.00000 0.00004 0.05578 0.00038 0.00023 -0.00009 -0.00004 -0.00001 0.00004 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.52739 0.12479 0.05371 0.00376 0.01148 -0.00527 -0.00041 -0.00238 -0.00054 0.00684 0.00026 0.00064 -0.00055 0.04745 0.01049 0.00508 -0.00365 -0.00033 -0.00572 -0.00050 0.00817 0.00053 0.00038 -0.00066 0.72078 0.59765 -0.05984 -0.09623 0.08128 0.01988 0.19142 18.02306 0.43155 -0.13641 -0.09846 -0.04886 -0.00909 0.04616 0.00517 0.00176 -0.00093 0.01479 0.00549 -0.00084 -0.00242 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27 C 13 0.1759 0.8066 0.5643 0.9819 -0.1029 -0.159 0.0702 -0.5821 0.8101 -0.0046 -0.002 0.0066 -2.438 -1.061 3.499 -0.87 -0.379 1.248 -0.813 -0.354 1.167 28 H 1 0.3586 0.6946 0.6237 -0.5637 -0.3714 0.7378 0.7441 -0.6161 0.2584 -0.0217 0.0062 0.0155 -2.908 0.834 2.074 -1.038 0.298 0.74 -0.97 0.278 0.692 29 C 13 0.3114 0.7706 0.556 0.088 -0.606 0.7906 0.9462 -0.1973 -0.2565 -0.0049 4.0E-4 0.0045 -2.618 0.226 2.392 -0.934 0.081 0.854 -0.873 0.075 0.798 30 H 1 -0.6249 -0.2936 0.7234 0.6985 -0.6242 0.35 0.3488 0.724 0.5951 -0.021 -0.0157 0.0367 -2.824 -2.104 4.928 -1.008 -0.751 1.759 -0.942 -0.702 1.644 31 C 13 0.3583 0.7418 0.5669 -0.6512 -0.2365 0.7211 0.669 -0.6275 0.3983 -0.0014 -7.0E-4 0.0021 -0.762 -0.378 1.14 -0.272 -0.135 0.407 -0.254 -0.126 0.38 32 H 1 0.2726 0.6536 0.706 -0.5573 -0.4909 0.6696 0.7843 -0.576 0.2305 -0.0016 -5.0E-4 0.0021 -0.863 -0.245 1.108 -0.308 -0.087 0.395 -0.288 -0.082 0.37 33 H 1 -0.6238 -0.3222 0.712 0.3793 0.6718 0.6363 0.6833 -0.667 0.2969 -0.0032 -7.0E-4 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AuxInfo=1/0/N:31,42,27,29,38,40,25,26,36,37,24,35,23,22;18,14,16,12,13,1,3,11,9,2,8,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:45nCCCHHHHNC3O1C3C3C3C3HC3HC3HHHPO1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:2.5598,2.2664,.4792;2.221,1.1909,-.4797;2.6859,.0902,.3857;3.6045,2.3499,.8067;1.9887,3.1975,.4352;3.7306,.0926,.7242;2.2207,-.8944,.2788;1.7844,1.1151,.9314;1.2232,1.2803,-1.5875;.4642,2.2295,-1.6209;1.1716,.1997,-2.6123;2.196,-.7433,-2.7669;.0389,.1321,-3.4364;2.0798,-1.749,-3.7247;3.0929,-.6934,-2.148;-.0793,-.8778,-4.3847;-.7502,.8757,-3.309;.9411,-1.822,-4.527;2.8818,-2.4806,-3.8435;-.9691,-.9329,-5.0157;.8484,-2.617,-5.2708;-.624,-.116,2.7643;-.9594,-.6918,4.1265;-1.8929,1.0167,2.1298;-1.6329,1.8835,1.0589;-3.1321,1.0659,2.7834;-2.6237,2.7591,.6187;-.6552,1.8795,.5722;-4.1151,1.9497,2.342;-3.3209,.408,3.6349;-3.8646,2.7918,1.2571;-2.4184,3.4245,-.2228;-5.0828,1.9805,2.8482;-4.638,3.4824,.9125;-.3003,-1.4133,1.5292;-.5671,-1.2715,.1613;.3043,-2.5887,1.9978;-.235,-2.2967,-.7231;-1.0375,-.3642,-.2241;.6427,-3.6057,1.1077;.5062,-2.704,3.0655;.3755,-3.4604,-.2546;-.4494,-2.1805,-1.7878;1.1149,-4.5175,1.481;.6408,-4.2568,-.9537; Gaussian 16 GINC-C-3PO STEFANO Reactants 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 0 341.2146609999998 AuxInfo=1/0/N:31,42,27,29,38,40,25,26,36,37,24,35,23,22;18,14,16,12,13,1,3,11,9,2,8,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.1/rA:45nCCCHHHHNC3O1C3C3C3C3HC3HC3HHHPO1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s2s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:2.5598,2.2664,.4792;2.221,1.1909,-.4797;2.6859,.0902,.3857;3.6045,2.3499,.8067;1.9887,3.1975,.4352;3.7306,.0926,.7242;2.2207,-.8944,.2788;1.7844,1.1151,.9314;1.2232,1.2803,-1.5875;.4642,2.2295,-1.6209;1.1716,.1997,-2.6123;2.196,-.7433,-2.7669;.0389,.1321,-3.4364;2.0798,-1.749,-3.7247;3.0929,-.6934,-2.148;-.0793,-.8778,-4.3847;-.7502,.8757,-3.309;.9411,-1.822,-4.527;2.8818,-2.4806,-3.8435;-.9691,-.9329,-5.0157;.8484,-2.617,-5.2708;-.624,-.116,2.7643;-.9594,-.6918,4.1265;-1.8929,1.0167,2.1298;-1.6329,1.8835,1.0589;-3.1321,1.0659,2.7834;-2.6237,2.7591,.6187;-.6552,1.8795,.5722;-4.1151,1.9497,2.342;-3.3209,.408,3.6349;-3.8646,2.7918,1.2571;-2.4184,3.4245,-.2228;-5.0828,1.9805,2.8482;-4.638,3.4824,.9125;-.3003,-1.4133,1.5292;-.5671,-1.2715,.1613;.3043,-2.5887,1.9978;-.235,-2.2967,-.7231;-1.0375,-.3642,-.2241;.6427,-3.6057,1.1077;.5062,-2.704,3.0655;.3755,-3.4604,-.2546;-.4494,-2.1805,-1.7878;1.1149,-4.5175,1.481;.6408,-4.2568,-.9537; Reactants 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 12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "backtoint1_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 1 1 1 1 2 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 8 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4801 1.098 1.0932 1.4598 1.4753 1.479 1.4936 1.0982 1.0942 1.47 3.2674 1.2157 1.4902 1.4009 1.4023 1.3937 1.0909 1.3904 1.0918 1.3948 1.0921 1.3976 1.0921 1.0926 1.5164 1.8154 1.8203 1.4021 1.4019 1.3936 1.0921 1.3937 1.0925 1.3959 1.0923 1.396 1.0925 1.0926 1.4009 1.4024 1.3941 1.0922 1.3932 1.0928 1.3951 1.0923 1.3959 1.0925 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 5 8 8 3 9 9 9 6 7 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 117.7911 118.2432 116.3788 118.2259 113.9944 95.1634 126.1494 133.6489 120.8967 118.616 118.6926 115.8835 117.8646 113.7599 96.2631 149.5914 113.4281 118.9587 119.3276 121.7096 122.5925 117.8426 119.5618 120.0388 120.522 119.4371 120.298 118.8468 120.8493 120.0769 119.7987 120.1242 119.8745 120.0 120.1254 120.1387 119.9303 119.9306 144.0966 94.8227 75.9247 113.3461 112.2224 109.3812 121.5357 118.4758 119.8946 119.8537 120.2727 119.8725 119.87 119.6683 120.4615 120.1532 119.504 120.3406 120.1408 119.7268 120.1324 120.0545 119.9887 119.9551 123.8154 116.5716 119.5541 119.9733 120.7085 119.318 120.2046 119.6414 120.1538 120.3096 119.563 120.1261 120.0651 119.7294 120.2053 119.8894 119.967 120.1434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 2 2 8 8 22 22 5 5 -1 -2 197.03 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 140.0383 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 D117 D118 D119 4 4 5 5 4 4 5 5 1 1 9 9 9 9 9 1 1 3 3 8 8 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 8 8 8 8 3 3 3 3 22 22 22 9 9 9 9 9 9 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 3 22 3 22 6 7 6 7 23 24 35 10 11 10 11 10 11 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 58.5285 -143.9086 -152.9081 4.6548 -57.4431 110.3062 160.2881 -31.9625 -58.0883 151.9716 147.1209 -2.8192 164.9482 -39.5401 71.3945 -11.5647 169.1547 136.7448 -42.5359 60.7614 -118.5192 58.2427 -115.0353 -161.2 25.522 -89.3456 53.2823 162.0774 77.3648 -140.0073 -31.2122 -14.6046 164.7555 166.1353 -14.5046 178.6571 -1.8817 -0.6924 178.7688 -178.223 0.9049 1.1572 -179.7149 -0.2749 179.8531 -179.742 0.386 -0.6499 179.2593 -179.76 0.1491 0.7888 -179.4342 -179.3396 0.4374 -0.3258 179.8972 179.7651 -0.0119 7.4637 -169.0077 164.6528 -11.8187 -69.2956 114.2329 -67.3644 109.8254 149.5389 -33.2712 22.8465 -159.9637 -178.6111 1.016 -2.1889 177.4383 178.3575 -1.7942 1.8264 -178.3253 1.1739 -179.3681 -178.4547 1.0032 -0.4477 179.5195 179.7052 -0.3276 0.2068 179.7338 -179.2466 0.2804 -0.5718 179.901 179.4612 -0.066 177.2834 -2.9013 0.1727 179.988 -177.0247 3.1465 0.2914 -179.5374 -0.6562 179.778 179.5259 -0.0399 -0.2746 179.9046 179.5534 -0.2675 0.674 -179.4997 -179.7626 0.0637 -0.2072 179.9668 179.6128 -0.2132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00148 0.00251 0.00417 0.00533 0.00705 0.01007 0.01262 0.01321 0.01457 0.01646 0.01816 0.01829 0.01847 0.01852 0.01865 0.01876 0.02053 0.02180 0.02274 0.02357 0.02504 0.02521 0.02592 0.02628 0.02689 0.02700 0.02811 0.02848 0.02894 0.02936 0.02986 0.03019 0.03035 0.03061 0.03084 0.03135 0.03315 0.03547 0.03766 0.03884 0.04036 0.04456 0.04548 0.04935 0.06103 0.06211 0.07154 0.08409 0.10710 0.10788 0.10790 0.10941 0.11264 0.11300 0.11498 0.11683 0.11714 0.11927 0.12126 0.12187 0.12190 0.12420 0.12533 0.12612 0.14843 0.17102 0.17346 0.17706 0.18187 0.18468 0.18821 0.19103 0.19240 0.19284 0.19301 0.19361 0.19805 0.19967 0.20527 0.21535 0.22360 0.22754 0.24366 0.27609 0.28706 0.28759 0.29130 0.30562 0.32741 0.33810 0.34949 0.35064 0.35434 0.36149 0.36285 0.36355 0.36382 0.36410 0.36423 0.36447 0.36499 0.36510 0.36545 0.36592 0.36603 0.36638 0.36724 0.36844 0.37327 0.37478 0.42085 0.42332 0.42834 0.43119 0.43534 0.44327 0.45901 0.48575 0.48714 0.48813 0.48893 0.49072 0.49152 0.52495 0.52679 0.52822 0.55293 0.86990 Angle between quadratic step and forces= 68.42 degrees. 1 2 0.00027109 0.00000005 0.00000002 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 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 A82 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 D117 D118 D119 2.79707 2.07490 2.06588 2.75868 2.78787 2.79497 2.82255 2.07524 2.06767 2.77795 6.17442 2.29743 2.81607 2.64729 2.65002 2.63369 2.06141 2.62742 2.06313 2.63588 2.06369 2.64102 2.06384 2.06467 2.86567 3.43063 3.43985 2.64951 2.64917 2.63355 2.06379 2.63362 2.06454 2.63780 2.06421 2.63802 2.06456 2.06474 2.64728 2.65016 2.63443 2.06397 2.63280 2.06508 2.63641 2.06414 2.63786 2.06448 2.06445 2.05584 2.06373 2.03119 2.06343 1.98958 1.66091 2.20172 2.33261 2.11005 2.07024 2.07158 2.02255 2.05713 1.98548 1.68011 2.61086 1.97969 2.07622 2.08266 2.12423 2.13964 2.05674 2.08675 2.09507 2.10351 2.08457 2.09960 2.07427 2.10922 2.09574 2.09088 2.09656 2.09220 2.09440 2.09658 2.09682 2.09318 2.09318 2.51496 1.65497 1.32514 1.97826 1.95865 1.90906 2.12120 2.06779 2.09256 2.09184 2.09916 2.09217 2.09213 2.08861 2.10245 2.09707 2.08574 2.10034 2.09685 2.08963 2.09671 2.09535 2.09420 2.09361 2.16099 2.03456 2.08661 2.09393 2.10676 2.08249 2.09797 2.08814 2.09708 2.09980 2.08677 2.09660 2.09553 2.08967 2.09798 2.09246 2.09382 2.09690 3.43882 2.44413 1.02152 -2.51168 -2.66875 0.08124 -1.00257 1.92521 2.79756 -0.55785 -1.01383 2.65241 2.56774 -0.04920 2.87889 -0.69010 1.24607 -0.20184 2.95231 2.38665 -0.74239 1.06049 -2.06855 1.01653 -2.00774 -2.81347 0.44544 -1.55937 0.92995 2.82878 1.35027 -2.44359 -0.54476 -0.25490 2.87553 2.89961 -0.25315 3.11815 -0.03284 -0.01209 3.12010 -3.11058 0.01579 0.02020 -3.13662 -0.00480 3.13903 -3.13709 0.00674 -0.01134 3.12866 -3.13740 0.00260 0.01377 -3.13172 -3.13007 0.00763 -0.00569 3.13980 3.13749 -0.00021 0.13027 -2.94974 2.87373 -0.20628 -1.20944 1.99374 -1.17573 1.91682 2.60995 -0.58069 0.39875 -2.79189 -3.11735 0.01773 -0.03820 3.09688 3.11292 -0.03131 0.03188 -3.11236 0.02049 -3.13056 -3.11462 0.01751 -0.00781 3.13321 3.13645 -0.00572 0.00361 3.13695 -3.12844 0.00489 -0.00998 3.13987 3.13219 -0.00115 3.09418 -0.05064 0.00301 3.14138 -3.08966 0.05492 0.00509 -3.13352 -0.01145 3.13772 3.13332 -0.00070 -0.00479 3.13993 3.13380 -0.00467 0.01176 -3.13286 -3.13745 0.00111 -0.00362 3.14101 3.13483 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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2.75867 2.78788 2.79497 2.82256 2.07524 2.06766 2.77795 6.17455 2.29743 2.81607 2.64729 2.65002 2.63369 2.06141 2.62742 2.06313 2.63588 2.06369 2.64102 2.06384 2.06467 2.86567 3.43063 3.43985 2.64951 2.64917 2.63355 2.06379 2.63362 2.06454 2.63780 2.06421 2.63802 2.06456 2.06474 2.64728 2.65016 2.63443 2.06397 2.63280 2.06508 2.63642 2.06414 2.63786 2.06448 2.06445 2.05585 2.06372 2.03120 2.06344 1.98957 1.66089 2.20173 2.33261 2.10999 2.07023 2.07158 2.02255 2.05713 1.98548 1.68009 2.61094 1.97956 2.07622 2.08266 2.12424 2.13964 2.05674 2.08675 2.09507 2.10350 2.08457 2.09960 2.07427 2.10922 2.09574 2.09088 2.09656 2.09220 2.09440 2.09658 2.09682 2.09318 2.09318 2.51525 1.65471 1.32505 1.97826 1.95866 1.90907 2.12120 2.06779 2.09255 2.09184 2.09913 2.09219 2.09213 2.08861 2.10245 2.09707 2.08574 2.10034 2.09685 2.08963 2.09671 2.09535 2.09420 2.09361 2.16099 2.03456 2.08661 2.09393 2.10676 2.08249 2.09797 2.08814 2.09708 2.09980 2.08677 2.09659 2.09553 2.08967 2.09798 2.09247 2.09382 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-0.00362 3.14101 3.13483 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000868 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.021956e-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 1 1 1 1 2 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 8 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.4801 1.098 1.0932 1.4598 1.4753 1.479 1.4936 1.0982 1.0942 1.47 3.2674 1.2157 1.4902 1.4009 1.4023 1.3937 1.0909 1.3904 1.0918 1.3948 1.0921 1.3976 1.0921 1.0926 1.5164 1.8154 1.8203 1.4021 1.4019 1.3936 1.0921 1.3937 1.0925 1.3959 1.0923 1.396 1.0925 1.0926 1.4009 1.4024 1.3941 1.0922 1.3932 1.0928 1.3951 1.0923 1.3959 1.0925 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 5 8 8 3 9 9 9 6 7 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 117.7911 118.2432 116.3788 118.2259 113.9944 95.1634 126.1494 133.6489 120.8967 118.616 118.6926 115.8835 117.8646 113.7599 96.2631 149.5914 113.4281 118.9587 119.3276 121.7096 122.5925 117.8426 119.5618 120.0388 120.522 119.4371 120.298 118.8468 120.8493 120.0769 119.7987 120.1242 119.8745 120.0 120.1254 120.1387 119.9303 119.9306 144.0966 94.8227 75.9247 113.3461 112.2224 109.3812 121.5357 118.4758 119.8946 119.8537 120.2727 119.8725 119.87 119.6683 120.4615 120.1532 119.504 120.3406 120.1408 119.7268 120.1324 120.0545 119.9887 119.9551 123.8154 116.5716 119.5541 119.9733 120.7085 119.318 120.2046 119.6414 120.1538 120.3096 119.563 120.1261 120.0651 119.7294 120.2053 119.8894 119.967 120.1434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 2 8 22 5 -1 197.03 -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 D116 D117 D118 4 4 5 5 4 4 5 5 1 1 9 9 9 9 9 1 1 3 3 8 8 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 8 8 8 8 3 3 3 3 22 22 22 9 9 9 9 9 9 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 3 22 3 22 6 7 6 7 23 24 35 10 11 10 11 10 11 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 58.5285 -143.9086 -152.9081 4.6548 -57.4431 110.3062 160.2881 -31.9625 -58.0883 151.9716 147.1209 -2.8192 164.9482 -39.5401 71.3945 -11.5647 169.1547 136.7448 -42.5359 60.7614 -118.5192 58.2427 -115.0353 -161.2 25.522 -89.3456 53.2823 162.0774 77.3648 -140.0073 -31.2122 -14.6046 164.7555 166.1353 -14.5046 178.6571 -1.8817 -0.6924 178.7688 -178.223 0.9049 1.1572 -179.7149 -0.2749 179.8531 -179.742 0.386 -0.6499 179.2593 -179.76 0.1491 0.7888 -179.4342 -179.3396 0.4374 -0.3258 179.8972 179.7651 -0.0119 7.4637 -169.0077 164.6528 -11.8187 -69.2956 114.2329 -67.3644 109.8254 149.5389 -33.2712 22.8465 -159.9637 -178.6111 1.016 -2.1889 177.4383 178.3575 -1.7942 1.8264 -178.3253 1.1739 -179.3681 -178.4547 1.0032 -0.4477 179.5195 179.7052 -0.3276 0.2068 179.7338 -179.2466 0.2804 -0.5718 179.901 179.4612 -0.066 177.2834 -2.9013 0.1727 179.988 -177.0247 3.1465 0.2914 -179.5374 -0.6562 179.778 179.5259 -0.0399 -0.2746 179.9046 179.5534 -0.2675 0.674 -179.4997 -179.7626 0.0637 -0.2072 179.9668 179.6128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 45 45 45 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 -0.0399409291 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.480147 0.000000 2.181816 1.475279 0.000000 1.097990 2.216281 2.475305 0.000000 1.093214 2.217518 3.184928 1.862077 0.000000 2.481099 2.221326 1.098171 2.262256 3.571817 0.000000 3.185175 2.218924 1.094163 3.566303 4.101404 1.858024 0.000000 1.459829 1.479036 1.470029 2.202916 2.150387 2.208167 2.157379 0.000000 2.651420 1.493631 2.729339 3.542113 2.890120 3.611316 3.034383 2.585968 0.000000 2.967031 2.338245 3.679482 3.971020 2.736533 4.553540 4.056160 3.082035 1.215746 0.000000 3.969367 2.575276 3.360514 4.715089 4.352232 4.206241 3.264381 3.711006 1.490201 2.367119 0.000000 4.441563 2.995507 3.297480 4.931738 5.081938 3.904059 3.049551 4.159390 2.536176 3.626216 1.400884 0.000000 5.122652 3.824221 4.649319 5.969531 5.309155 5.562410 4.429034 4.805252 2.477748 2.806357 1.402328 2.422276 0.000000 5.833215 4.381001 4.543701 6.297548 6.463812 5.090166 4.096142 5.474468 3.805002 4.781632 2.420647 1.393689 2.790472 0.000000 3.993321 2.663463 2.683111 4.272415 4.799098 3.045347 2.586572 3.803366 2.775862 3.966213 2.169017 1.090851 3.415857 2.150973 0.000000 6.364594 4.981992 5.598206 7.137134 6.641964 6.446569 5.199892 5.975459 3.765397 4.193892 2.422181 2.795076 1.390373 2.419994 3.885848 0.000000 5.219283 4.114971 5.106344 6.170567 5.187626 6.079308 4.983190 4.946000 2.649879 2.481385 2.153089 3.405184 1.091760 3.882114 4.310423 2.163755 0.000000 6.663140 5.205477 5.552973 7.276464 7.135589 6.246821 5.059054 6.255598 4.283095 5.008734 2.794010 2.415880 2.412903 1.394848 3.400547 1.397570 3.409100 0.000000 6.428307 5.023132 4.953112 6.743896 7.165591 5.310949 4.466167 6.077275 4.688803 5.741876 3.409473 2.155848 3.882508 1.092059 2.472519 3.410314 4.974143 2.160363 0.000000 7.271968 5.938206 6.601500 8.098987 7.451172 7.488967 6.181229 6.866112 4.632123 4.855818 3.411898 3.887212 2.155084 3.409982 4.977979 1.092139 2.496293 2.162890 4.312591 0.000000 7.735530 6.272074 6.534596 8.318749 8.225972 7.182578 5.970670 7.298771 5.375499 6.079232 3.886572 3.405331 3.402611 2.158726 4.299976 2.161176 4.313113 1.092579 2.488076 2.490853 0.000000 4.586290 4.508408 4.081184 5.271897 4.819737 4.813318 3.856961 3.267363 4.929555 5.090729 5.677311 6.240210 6.240941 7.216961 6.187037 7.210094 6.155045 7.650088 7.845088 7.830348 8.543187 0.000000 5.868426 5.905641 5.281438 6.411079 6.119095 5.846942 4.995883 4.582801 6.426762 6.602514 7.123711 7.581420 7.672821 8.485012 7.469271 8.558599 7.601811 8.931556 9.026370 9.145336 9.761327 1.516445 0.000000 4.910513 4.874900 4.986615 5.809443 4.763856 5.869721 4.899048 3.868948 4.857854 4.592931 5.704970 6.617766 5.957940 7.596518 6.788419 7.022631 5.559369 7.772000 8.408922 7.464078 8.688375 1.815412 2.788772 0.000000 4.249879 4.207094 4.724514 5.264160 3.902744 5.664448 4.814057 3.504936 3.940144 3.420375 4.917098 6.016368 5.105819 7.061250 6.265562 6.298448 4.568709 7.180420 7.966226 6.728478 8.153246 2.814967 4.061506 1.402058 0.000000 6.256924 6.270582 6.367967 7.137115 6.023347 7.230812 6.226468 5.254044 6.174200 5.803984 6.956043 7.903694 7.043691 8.800202 8.134193 8.029932 6.544284 8.852931 9.626080 8.336667 9.709733 2.772695 3.100655 1.401882 2.426993 0.000000 5.208774 5.209355 5.947209 6.244479 4.636827 6.891895 6.077142 4.715079 4.674750 3.851226 5.603065 6.852621 5.516721 7.830114 7.228684 6.688387 4.741729 7.757125 8.813405 6.936456 8.697329 4.107087 5.194507 2.419340 1.393613 2.794879 0.000000 3.239550 3.139020 3.794628 4.291996 2.957376 4.738238 4.006376 2.581642 2.924408 2.487099 4.037361 5.114488 4.427649 6.253766 5.297880 5.701342 4.010089 6.500142 7.142781 6.263588 7.524620 2.964412 4.397322 2.168474 1.092109 3.418547 2.156610 0.000000 6.937221 6.977439 7.317037 7.880968 6.515295 8.223202 7.244892 6.122972 6.662389 6.062468 7.453668 8.554725 7.345025 9.426674 8.893905 8.338524 6.664083 9.326050 10.336591 8.505435 10.170840 4.078381 4.485598 2.419421 2.795039 1.393654 2.418470 3.886899 0.000000 6.927840 6.946656 6.836682 7.728566 6.797879 7.635102 6.608249 5.820066 6.977417 6.728233 7.697652 8.529057 7.833763 9.379973 8.705839 8.745037 7.419276 9.473924 10.136277 9.064329 10.288120 2.881929 2.650961 2.162183 3.415050 1.092508 3.887340 4.318705 2.163241 0.000000 6.492646 6.527977 7.139132 7.495709 5.924617 8.078139 7.181640 5.901583 6.021859 5.228602 6.859652 8.088285 6.658855 8.987379 8.494007 7.721669 5.849815 8.822620 9.966363 7.848899 9.699524 4.607382 5.367380 2.792826 2.417620 2.417606 1.395864 3.406127 1.395979 3.410619 0.000000 5.159187 5.155574 6.127187 6.204074 4.461749 7.057550 6.358173 4.932504 4.440937 3.419466 5.384957 6.718342 5.215908 7.698225 7.144134 6.426704 4.336370 7.572272 8.721960 6.637708 8.523740 4.967702 6.163567 3.407144 2.152847 3.887185 1.092331 2.475576 3.410589 4.979619 2.163803 0.000000 8.006471 8.065015 8.366021 8.931595 7.570298 9.260200 8.258827 7.182042 7.741582 7.127732 8.491515 9.587971 8.315304 10.412236 9.947545 9.247662 7.609391 10.253811 11.318796 9.340816 11.055943 4.927795 5.077199 3.408851 3.887539 2.155427 3.409360 4.979337 1.092518 2.489268 2.161847 4.314520 0.000000 7.312666 7.364494 8.088522 8.320609 6.649954 9.031011 8.160861 6.844829 6.741936 5.832772 7.546673 8.837321 7.211883 9.695368 9.304354 8.237322 6.303274 9.426160 10.710965 8.252249 10.273103 5.699927 6.425362 3.885432 3.407146 3.406943 2.160292 4.306732 2.160038 4.312587 1.092615 2.493771 2.489989 0.000000 4.777304 4.144214 3.533483 5.470900 5.262656 4.377634 2.861497 3.331105 4.392122 4.876206 4.681885 5.013641 5.211525 5.777595 5.055027 5.942203 5.371239 6.195625 6.334858 6.596446 7.000576 1.820289 2.775071 2.966889 3.586888 3.967250 4.861689 3.447312 5.150120 4.107952 5.519172 5.564258 6.010868 6.569929 0.000000 4.732350 3.774653 3.533655 5.561749 5.155458 4.544004 2.815684 3.437827 3.574284 4.061589 3.588900 4.060547 3.909016 4.725988 4.366061 4.589016 4.084962 4.955619 5.421745 5.203560 5.772490 2.848537 4.026503 3.296787 3.448937 4.349519 4.547973 3.178837 5.264979 4.740253 5.346434 5.062365 6.179512 6.303631 1.400878 0.000000 5.564631 4.908874 3.930316 6.057997 6.225657 4.533289 3.081911 4.128708 5.354283 6.027880 5.457112 5.448486 6.083018 6.050117 5.343718 6.618963 6.424668 6.600473 6.385559 7.317899 7.288962 2.750271 3.118787 4.224310 4.963353 5.077692 6.250934 4.787212 6.344110 4.980227 6.846792 6.964479 7.114966 7.903349 1.402405 2.422242 0.000000 5.484318 4.272531 3.931682 6.218696 6.039216 4.850693 3.000122 4.296007 3.958376 4.667009 3.432110 3.535515 3.651839 3.829851 3.959222 3.930034 4.125118 4.009804 4.414199 4.563459 4.685949 4.131432 5.159332 4.676167 4.754271 5.656510 5.750389 4.392557 6.517838 5.985834 6.556513 6.144118 7.385785 7.447120 2.420181 1.394080 2.789114 0.000000 4.511701 3.619670 3.800299 5.475137 4.719988 4.882920 3.339181 3.389239 3.110406 3.306600 3.301783 4.131012 3.424008 4.887690 4.568378 4.300314 3.337177 4.955357 5.739371 4.825694 5.839604 3.027060 4.363585 2.859999 2.655651 3.934184 3.602936 2.411301 4.627171 4.549951 4.488505 4.032570 5.594721 5.389968 2.172113 1.092207 3.418433 2.151163 0.000000 6.209023 5.293270 4.284386 6.658225 6.967627 4.833205 3.244798 4.860161 5.610271 6.444142 5.347846 5.061509 5.914791 5.372593 5.008424 6.174957 6.444480 5.917852 5.549216 6.872986 6.457979 4.065419 4.491215 5.370452 5.942423 6.235553 7.170757 5.662051 7.417827 6.181187 7.827324 7.782432 8.186438 8.841164 2.423578 2.794340 1.393220 2.415751 3.886458 0.000000 5.967518 5.538924 4.443028 6.343779 6.629046 4.868219 3.739018 4.557879 6.167687 6.804705 6.411879 6.380999 7.108922 7.035303 6.157443 7.693142 7.418100 7.655987 7.309452 8.403533 8.343821 2.840127 2.706064 4.525006 5.444970 5.246876 6.754924 5.345440 6.598326 4.965424 7.251109 7.544965 7.295876 8.328885 2.162596 3.411597 1.092791 3.881875 4.321986 2.159821 0.000000 6.172953 5.009098 4.284221 6.731398 6.885160 4.983827 3.205274 4.932240 4.996970 5.852264 4.425873 4.124097 4.810685 4.227836 4.315646 4.892286 5.422022 4.610578 4.485672 5.555508 5.108515 4.615013 5.351768 5.556639 5.857975 6.482359 6.959874 5.500918 7.495196 6.614867 7.704150 7.430321 8.308106 8.642926 2.798085 2.419286 2.416237 1.395131 3.403527 1.395896 3.407747 0.000000 5.828304 4.495404 4.439601 6.609803 6.309404 5.380472 3.613091 4.821311 3.849044 4.506694 2.995412 3.165779 2.881719 3.214701 3.858584 2.928827 3.427098 3.092778 3.925887 3.499391 3.742456 5.001454 6.120067 5.258704 5.100990 6.215514 5.909176 4.700583 6.895786 6.659725 6.757150 6.143531 7.763713 7.543539 3.407816 2.153869 3.881404 1.092295 2.467804 3.407062 4.974156 2.160832 0.000000 7.007999 6.136241 4.989855 7.335758 7.834407 5.354229 3.974307 5.698825 6.560658 7.454287 6.245785 5.784278 6.852492 5.974500 5.630742 7.005727 7.450455 6.587253 5.968334 7.707057 7.019239 4.903478 5.092860 6.332104 6.978581 7.134967 8.226105 6.699237 8.361769 6.969612 8.847081 8.857944 9.083218 9.869998 3.411878 3.886813 2.155031 3.407638 4.978935 1.092477 2.483924 2.162514 4.312004 0.000000 6.948953 5.692064 4.987295 7.451908 7.701476 5.592855 3.914263 5.806852 5.603667 6.522903 4.784650 4.248646 5.078224 4.004729 4.487374 4.869116 5.815949 4.334362 4.065401 5.489951 4.622680 5.707071 6.409299 6.613542 6.850091 7.518871 7.896374 6.454642 8.485435 7.649291 8.652746 8.300422 9.280060 9.552219 3.890540 3.408054 3.406951 2.159274 4.301373 2.161842 4.310923 1.092461 2.489044 2.494119 0.000000 0.2714473 0.1530665 0.1334763 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= 486 486 486 486 486 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -1395.05094093040 -1395.05094093 1 0.7572 1.382982800247e+03 -8.053491572344e+03 2.877342069641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589443485 LenY= 8589203875 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. 0.7572 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13586 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= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.96D-14 1.00D-09 XBig12= 2.84D+02 3.22D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.96D-14 1.00D-09 XBig12= 2.98D+01 7.26D-01. 135 vectors produced by pass 2 Test12= 6.96D-14 1.00D-09 XBig12= 8.51D-01 1.65D-01. 135 vectors produced by pass 3 Test12= 6.96D-14 1.00D-09 XBig12= 1.56D-02 1.66D-02. 135 vectors produced by pass 4 Test12= 6.96D-14 1.00D-09 XBig12= 1.96D-04 1.52D-03. 135 vectors produced by pass 5 Test12= 6.96D-14 1.00D-09 XBig12= 2.16D-06 1.58D-04. 135 vectors produced by pass 6 Test12= 6.96D-14 1.00D-09 XBig12= 2.31D-08 1.81D-05. 89 vectors produced by pass 7 Test12= 6.96D-14 1.00D-09 XBig12= 2.33D-10 1.02D-06. 13 vectors produced by pass 8 Test12= 6.96D-14 1.00D-09 XBig12= 2.00D-12 9.20D-08. 3 vectors produced by pass 9 Test12= 6.96D-14 1.00D-09 XBig12= 1.84D-14 7.72D-09. 1 vectors produced by pass 10 Test12= 6.96D-14 1.00D-09 XBig12= 2.01D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1051 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.74 Bohr**3. 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