Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 18-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 337.26130319999976 1 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3449,1.7122,-.7637;-1.1166,.7562,-1.1575;.3018,1.786,.4467;-.5328,-1.0602,.4627;-.9239,-2.3509,1.1003;-1.6728,-3.3141,.4082;-.546,-2.6164,2.4255;-2.0418,-4.506,1.0285;-1.952,-3.1408,-.6337;-.9217,-3.8054,3.047;.0317,-1.8752,2.9837;-1.6701,-4.7543,2.35;-2.6172,-5.2492,.4719;-.6292,-3.9901,4.0831;-1.9599,-5.689,2.8354;1.2754,.681,.7097;2.673,1.0526,1.0334;3.2606,2.1645,.4097;3.4385,.3092,1.9444;4.5817,2.5135,.6784;2.6826,2.7559,-.3049;4.7587,.6622,2.2148;2.9933,-.5418,2.4651;5.3357,1.7633,1.5815;5.0248,3.3775,.1782;5.3377,.077,2.9329;-1.7553,.8963,-2.4981;-2.1849,-.2255,-3.2209;-1.9076,2.1708,-3.0629;-2.7532,-.0744,-4.4847;-2.057,-1.2283,-2.8075;-2.4805,2.3202,-4.3221;-1.5777,3.0429,-2.4951;-2.9046,1.1976,-5.0362;-3.0754,-.9565,-5.0424;-2.6012,3.3186,-4.7485;-3.3543,1.3154,-6.0248;.819,-.5946,.7461;1.5213,-1.3755,1.0513;-1.4077,-.4391,-.3794;-2.3757,-.9124,-.5577;6.6144,2.1055,1.8465;.1537,2.7559,1.2348;-.1692,3.5178,.7482; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/AKS/H-AKS665.log nprocshared=44 mem=120GB chk=h665.chk # opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 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 SMD(DCM)-wB97x-D/def2-SVP 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.2902 1.3743 1.4916 1.4556 1.496 1.2584 1.4918 1.4576 1.364 1.4027 1.4034 1.3934 1.0924 1.3933 1.093 1.3951 1.0924 1.395 1.0924 1.0924 1.482 1.3553 1.4037 1.4031 1.3925 1.093 1.3931 1.0925 1.3953 1.0923 1.3951 1.0924 1.35 1.4019 1.4023 1.3939 1.0922 1.3915 1.0917 1.3946 1.0922 1.3964 1.0923 1.0925 1.0937 1.0921 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 126.1693 117.446 124.3954 118.1578 114.9166 122.521 122.3985 115.8785 119.3203 124.713 121.5466 119.778 118.6744 120.6018 119.8756 119.5086 120.6649 119.7576 119.566 120.2245 119.6449 120.1288 120.1492 119.6831 120.1675 119.6807 120.1658 120.153 117.8343 118.7402 123.2079 119.7569 121.5686 118.6712 120.6563 119.8501 119.488 120.5828 119.992 119.4118 120.185 119.6524 120.1627 120.2534 119.608 120.1363 119.6478 120.1766 120.1747 121.2956 119.5933 119.099 120.3726 120.2406 119.3733 120.4503 118.9295 120.618 120.111 119.717 120.1716 120.094 119.7941 120.1114 119.8722 120.0587 120.0691 127.4262 114.9413 117.6021 125.1463 116.4758 118.1642 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 178.0855 -1.5706 61.1714 -123.3806 156.2602 -22.462 -24.0617 157.2162 -33.9117 151.5184 146.4344 -28.1355 124.387 -60.7985 -51.0671 123.7473 -21.1074 154.0024 -139.3917 40.9663 37.3542 -142.2878 -155.2506 22.6793 28.2012 -153.8689 -174.3395 0.1469 2.0984 176.5848 -179.1885 2.1797 0.4573 -178.1745 178.8489 0.0854 -0.8033 -179.5669 0.0737 -179.4417 178.7105 -0.8049 0.619 -179.2467 179.3849 -0.4808 -0.2693 179.9969 179.2438 -0.49 -0.075 179.6588 179.79 -0.4761 -35.8202 144.8591 149.6147 -29.706 4.69 -173.1919 179.2085 1.3266 -178.6164 0.5232 0.724 179.8636 178.7923 -2.5454 -0.5356 178.1267 -0.4347 179.5453 -179.5774 0.4026 0.0578 179.5111 -178.6122 0.8411 -0.0554 -179.689 179.9647 0.3311 0.2428 179.8764 -179.2076 0.426 -178.6089 0.0411 0.1194 178.7695 178.9171 -1.6191 0.1667 179.6306 -0.3373 179.4156 -178.999 0.7539 -0.2354 179.5133 -179.6901 0.0586 0.2685 -179.7162 -179.4833 0.532 0.017 -179.9983 -179.7309 0.2538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 11 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00811 0.00854 0.01092 0.01289 0.01406 0.01588 0.01682 0.01710 0.01724 0.01782 0.01863 0.01914 0.02063 0.02066 0.02080 0.02106 0.02114 0.02121 0.02125 0.02136 0.02145 0.02147 0.02148 0.02152 0.02154 0.02158 0.02159 0.02161 0.02162 0.02164 0.02166 0.02168 0.02169 0.02172 0.02175 0.02209 0.02344 0.02522 0.02736 0.03481 0.04705 0.12845 0.15915 0.15993 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16007 0.16038 0.16059 0.16170 0.16488 0.17111 0.21998 0.22000 0.22001 0.22003 0.22022 0.22616 0.22972 0.23310 0.23506 0.23525 0.24129 0.24363 0.24933 0.24974 0.24999 0.25043 0.25603 0.26254 0.27547 0.29276 0.33316 0.34126 0.34251 0.34457 0.34488 0.34503 0.34522 0.34531 0.34532 0.34536 0.34539 0.34540 0.34544 0.34551 0.34556 0.34560 0.34611 0.34775 0.34890 0.35902 0.36292 0.36852 0.41808 0.41959 0.42031 0.42071 0.42253 0.43040 0.45478 0.45518 0.45725 0.45874 0.45978 0.46041 0.46457 0.46511 0.46514 0.46755 0.46866 0.47031 0.49074 0.52557 0.54212 0.55167 0.58322 0.63239 0.76228 -7.27789094e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.49087 2.45281 2.78122 2.69699 2.75093 2.47177 2.80824 2.72976 2.60094 2.65218 2.65421 2.63080 2.06354 2.63046 2.06530 2.63628 2.06352 2.63633 2.06350 2.06404 2.80116 2.58183 2.65393 2.65123 2.62548 2.06376 2.62798 2.06352 2.62704 2.06196 2.62485 2.06189 2.51928 2.65667 2.65647 2.62802 2.06321 2.62549 2.06195 2.63746 2.06292 2.63923 2.06314 2.06420 2.06486 2.06218 1.84424 2.33146 2.03991 2.13885 2.10168 2.18214 2.07442 2.02454 2.02314 2.07270 2.18427 2.11959 2.08688 2.07660 2.10111 2.09823 2.08344 2.10222 2.09621 2.08440 2.09778 2.08821 2.09718 2.09631 2.08888 2.09800 2.09222 2.09579 2.09517 2.07620 2.08630 2.11856 2.09919 2.10861 2.07495 2.10884 2.10120 2.07303 2.10893 2.10000 2.07403 2.07216 2.11910 2.09192 2.07206 2.11862 2.09247 2.12939 2.07661 2.07718 2.10598 2.09304 2.08362 2.09675 2.10385 2.08220 2.09803 2.08345 2.10157 2.09527 2.09005 2.09785 2.09475 2.09169 2.09674 2.09793 2.09231 2.09294 2.27757 1.99239 2.01267 2.19424 2.03225 2.05549 1.91834 -2.86176 0.35921 0.45802 -2.75592 2.84192 -0.26417 -0.37726 2.79983 -0.54921 2.64653 2.67449 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-0.00011 -0.00008 -0.00005 -0.00002 0.00006 0.00004 -0.00005 -0.00007 -0.00007 -0.00003 0.00004 0.00008 0.00003 0.00000 0.00004 0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00002 0.00005 -0.00001 0.00002 0.00003 -0.00001 0.00005 0.00001 -0.00002 -0.00000 -0.00004 -0.00003 0.00002 0.00011 0.00005 0.00013 0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00012 -0.00009 -0.00001 0.00006 0.00002 0.00009 0.00002 -0.00005 -0.00001 -0.00008 -0.00008 0.00000 -0.00006 0.00002 0.00007 0.00003 0.00005 0.00002 0.00004 0.00005 -0.00004 -0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 2.49093 2.45292 2.78129 2.69690 2.75088 2.47181 2.80822 2.72973 2.60100 2.65217 2.65422 2.63080 2.06355 2.63046 2.06530 2.63628 2.06352 2.63633 2.06350 2.06403 2.80116 2.58181 2.65396 2.65125 2.62547 2.06377 2.62797 2.06353 2.62702 2.06197 2.62484 2.06190 2.51930 2.65668 2.65646 2.62801 2.06321 2.62550 2.06195 2.63748 2.06292 2.63922 2.06314 2.06421 2.06485 2.06217 1.84423 2.33129 2.03982 2.13905 2.10157 2.18221 2.07427 2.02461 2.02318 2.07269 2.18425 2.11959 2.08688 2.07659 2.10111 2.09824 2.08343 2.10222 2.09621 2.08439 2.09778 2.08820 2.09718 2.09630 2.08888 2.09800 2.09222 2.09579 2.09518 2.07613 2.08643 2.11851 2.09915 2.10865 2.07496 2.10883 2.10116 2.07308 2.10890 2.10002 2.07404 2.07217 2.11911 2.09191 2.07208 2.11860 2.09248 2.12938 2.07661 2.07719 2.10599 2.09305 2.08360 2.09677 2.10386 2.08218 2.09805 2.08342 2.10159 2.09527 2.09005 2.09784 2.09475 2.09169 2.09673 2.09792 2.09232 2.09294 2.27757 1.99243 2.01265 2.19432 2.03224 2.05542 1.91829 -2.86198 0.35883 0.45806 -2.75595 2.84187 -0.26423 -0.37713 2.79995 -0.54886 2.64685 2.67468 -0.41280 2.53180 -0.67881 -0.53922 2.53336 0.03468 3.11030 -2.46045 0.69808 0.60140 -2.52326 -2.79718 0.30673 0.42993 -2.74934 -3.09621 -0.00939 -0.04237 3.04446 -3.12060 0.05193 0.00415 -3.10651 3.10866 -0.00399 -0.01642 -3.12907 0.00806 -3.12683 3.11898 -0.01591 0.01649 -3.12353 3.12934 -0.01068 -0.00813 3.13771 3.12672 -0.01063 -0.00412 3.13323 3.13589 -0.00995 -0.70366 2.46992 2.50827 -0.60133 0.04586 -3.05769 3.11671 0.01316 -3.10039 0.02475 0.00983 3.13497 3.10694 -0.05786 -0.00310 3.11528 -0.00891 3.13107 -3.13432 0.00567 -0.00428 3.12943 -3.12301 0.01070 0.00127 -3.13600 -3.13874 0.00717 0.00528 -3.14064 -3.12855 0.00872 -3.10686 0.00506 -0.00056 3.11136 3.11182 -0.04746 0.00526 3.12917 -0.00438 3.13074 -3.11667 0.01845 -0.00500 3.13161 -3.12873 0.00788 0.00468 -3.13742 -3.13042 0.01068 0.00003 -3.14106 -3.13656 0.00553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.001230 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.593910e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.3181 1.298 1.4718 1.4272 1.4557 1.308 1.4861 1.4445 1.3764 1.4035 1.4045 1.3922 1.092 1.392 1.0929 1.3951 1.092 1.3951 1.092 1.0922 1.4823 1.3662 1.4044 1.403 1.3893 1.0921 1.3907 1.092 1.3902 1.0911 1.389 1.0911 1.3331 1.4059 1.4057 1.3907 1.0918 1.3894 1.0911 1.3957 1.0917 1.3966 1.0918 1.0923 1.0927 1.0913 0.9759 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 133.583 116.8782 122.547 120.4173 125.0273 118.8555 115.9976 115.9175 118.7572 125.1492 121.4435 119.5693 118.9804 120.3845 120.2198 119.3722 120.4481 120.1041 119.4273 120.1937 119.6457 120.1594 120.1096 119.684 120.2064 119.8753 120.0798 120.0444 118.9575 119.5363 121.3844 120.2749 120.8144 118.8859 120.8274 120.3901 118.7759 120.8325 120.3214 118.833 118.7262 121.4157 119.8581 118.7204 121.3882 119.8899 122.0048 118.981 119.0137 120.6639 119.9226 119.3826 120.1351 120.542 119.3012 120.2083 119.3727 120.4112 120.05 119.751 120.198 120.0203 119.8449 120.1342 120.2026 119.8805 119.9169 130.4953 114.1558 115.3176 125.7209 116.4392 117.7709 109.9128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -163.9665 20.5813 26.2425 -157.9026 162.8298 -15.1361 -21.6155 160.4187 -31.4672 151.6352 153.2372 -23.6604 145.0555 -38.9002 -30.9055 145.1388 1.9579 178.182 -140.9703 39.9937 34.4573 -144.5787 -160.2589 17.5793 24.6442 -157.5176 -177.3935 -0.533 -2.4242 174.4362 -178.8009 2.9725 0.2407 -177.9859 178.1172 -0.227 -0.9427 -179.2869 0.4602 -179.1541 178.7017 -0.9125 0.9447 -178.9657 179.3001 -0.6103 -0.4664 179.7789 179.1458 -0.6088 -0.2346 179.5201 179.6753 -0.57 -40.3179 141.5134 143.7136 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 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 0 337.26130319999976 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0.54529 0.54936 0.55251 0.55636 0.56202 0.56471 0.57041 0.57615 0.57991 0.58921 0.59796 0.60210 0.60948 0.61705 0.62047 0.62760 0.63738 0.63773 0.65006 0.65033 0.65810 0.67062 0.67261 0.67412 0.68509 0.69411 0.70106 0.70327 0.70778 0.71332 0.71632 0.71753 0.72249 0.72773 0.72914 0.73165 0.73406 0.74158 0.74724 0.74952 0.75322 0.75705 0.76527 0.76810 0.77113 0.78012 0.78247 0.78521 0.79005 0.80260 0.80508 0.80619 0.81797 0.82270 0.82337 0.82815 0.83426 0.83876 0.84917 0.85313 0.85713 0.86272 0.87232 0.87862 0.88377 0.89436 0.89748 0.90333 0.92119 0.92778 0.94483 0.95272 0.96580 0.97895 0.99056 1.00106 1.01532 1.02989 1.04054 1.04892 1.05779 1.07593 1.07775 1.10823 1.12552 1.13383 1.14113 1.14971 1.15713 1.17431 1.18702 1.20791 1.22082 1.23821 1.24931 1.26121 1.26772 1.27490 1.29939 1.30131 1.30398 1.31566 1.31894 1.32266 1.32714 1.33917 1.33945 1.34882 1.35750 1.36027 1.36673 1.36851 1.37314 1.37904 1.38005 1.38321 1.39229 1.39590 1.41706 1.44079 1.47258 1.48232 1.52917 1.53586 1.55092 1.56330 1.57792 1.59467 1.60043 1.61865 1.63055 1.63715 1.65350 1.67271 1.70482 1.72200 1.72640 1.73470 1.74538 1.75079 1.75635 1.77171 1.77489 1.77714 1.77999 1.78709 1.79106 1.79415 1.80435 1.80679 1.81255 1.81626 1.82172 1.82237 1.82621 1.82756 1.83445 1.83542 1.84025 1.84557 1.85112 1.85734 1.86637 1.87171 1.87896 1.88600 1.89163 1.89734 1.91347 1.92011 1.92724 1.92948 1.95100 1.96920 1.97446 1.98256 1.98614 1.99854 2.00979 2.01408 2.01942 2.03255 2.03581 2.04482 2.04775 2.05266 2.05492 2.06044 2.06543 2.07694 2.08258 2.09898 2.11133 2.13089 2.13685 2.15524 2.16775 2.17278 2.17896 2.18428 2.19470 2.20414 2.20900 2.21918 2.22324 2.22652 2.23120 2.23822 2.25405 2.26577 2.27419 2.29006 2.31692 2.32361 2.33683 2.34148 2.35267 2.35789 2.36053 2.36847 2.37300 2.37553 2.37999 2.39474 2.40245 2.40516 2.41505 2.41736 2.42397 2.43155 2.45782 2.46894 2.47048 2.49131 2.51825 2.55671 2.56328 2.56985 2.60573 2.62083 2.63080 2.65121 2.65983 2.67859 2.68252 2.68479 2.69138 2.69637 2.70427 2.71398 2.71498 2.72332 2.75296 2.76946 2.80032 2.80340 2.80580 2.81069 2.81381 2.82665 2.84365 2.87513 2.89362 2.92261 2.92475 2.93710 2.93928 2.94366 2.94941 2.95121 2.95758 3.01320 3.05588 3.07379 3.09044 3.12124 3.13248 3.14277 3.15123 3.17716 3.18815 3.21056 3.21987 3.24642 3.31785 3.34221 3.36444 3.39895 3.42105 3.48489 3.59226 3.61939 3.65530 3.70936 3.72576 3.83203 3.97236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H F O H -0.102609 0.130280 0.189022 0.083980 0.013051 -0.045688 -0.045764 -0.032691 0.052600 -0.033384 0.055196 -0.016498 0.055751 0.056232 0.059231 -0.000989 0.032576 -0.025146 -0.035954 -0.098180 0.060731 -0.095143 0.060758 0.305390 0.065381 0.065003 0.012405 -0.030748 -0.018079 -0.033099 0.059356 -0.029268 0.047490 -0.001059 0.058836 0.059469 0.064679 0.011157 0.092034 -0.051236 0.092753 -0.210146 -0.130047 0.252362 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2583 0.6863 -1.9872 3.8777 -141.2814 -110.3372 -117.3683 4.7205 17.5306 -16.2634 -18.2858 12.6584 5.6274 4.7205 17.5306 -16.2634 -166.5582 -4.4285 -40.7934 -95.3902 -13.6262 -50.5235 -108.8771 -21.3709 5.6911 -9.3387 -7223.7215 -3877.0564 -4083.4503 -1088.7760 -1714.7634 -797.6535 562.9260 -1148.1010 573.6190 -1766.0573 -1652.8509 -1355.6394 148.3054 -590.3513 -457.5362 0 -1153.2364408 9.117E-9 1.681E-5 -13.5950321,9.4112166,4.1838155,3.5095507,13.0335403,-12.0914043 C01 [X(C24H17F1N1O1)] -1.9307111 0.1464534 -0.7246472 -0.000040778 0.000033981 -0.000070717 0.000015026 -0.000006920 0.000075288 0.000078532 -0.000031957 0.000073329 0.000029569 -0.000010715 0.000007797 0.000005409 -0.000002882 -0.000001977 0.000004874 -0.000000414 0.000001207 0.000003355 -0.000006596 -0.000000009 0.000005613 -0.000001628 -0.000001668 0.000001081 -0.000002425 -0.000001206 0.000005932 -0.000002256 -0.000000824 0.000002711 -0.000001570 -0.000000367 0.000006786 -0.000004416 -0.000000083 0.000005252 -0.000002182 -0.000001963 0.000007212 -0.000002559 -0.000001880 0.000007660 -0.000003153 -0.000002645 -0.000039755 -0.000011116 -0.000019287 -0.000007726 -0.000006694 0.000009105 0.000015512 0.000015369 -0.000008411 0.000008828 0.000001570 0.000007554 -0.000002585 -0.000004239 0.000011932 -0.000008950 0.000000560 -0.000001714 0.000001718 0.000013808 -0.000015524 0.000003192 -0.000004394 -0.000003853 -0.000007716 0.000000609 -0.000013199 -0.000002624 0.000005889 -0.000005734 -0.000000753 -0.000000969 -0.000001026 -0.000013113 -0.000002429 -0.000015866 0.000001251 0.000008330 -0.000001620 -0.000003585 -0.000007263 -0.000001426 -0.000001081 -0.000007942 0.000013806 -0.000003809 -0.000002814 -0.000001167 -0.000009133 -0.000003252 0.000001200 -0.000004186 -0.000001331 0.000005695 -0.000006650 0.000009048 0.000000369 -0.000004589 0.000000671 0.000002709 -0.000007402 0.000000968 0.000004963 -0.000005945 0.000001159 0.000004151 -0.000000571 0.000004224 0.000004503 0.000004080 0.000006105 0.000000110 -0.000030252 0.000009864 -0.000041925 0.000006404 -0.000001622 0.000005117 0.000002013 0.000006830 -0.000002232 -0.000006054 0.000014849 -0.000024387 -0.000014755 -0.000000094 0.000011875 337.26130319999976 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5068,1.7035,-.724;-1.2033,.6901,-1.1988;.3933,1.8137,.2046;-.5133,-1.0653,.4344;-.8519,-2.3643,1.0718;-1.559,-3.3581,.3776;-.4762,-2.6013,2.4042;-1.8862,-4.5575,1.0042;-1.8325,-3.2087,-.669;-.818,-3.796,3.0316;.0647,-1.8355,2.9658;-1.5214,-4.7773,2.3326;-2.4246,-5.328,.4484;-.5343,-3.9602,4.0732;-1.7822,-5.7175,2.8236;1.2764,.7429,.6435;2.6607,1.0775,1.0546;3.4026,2.0286,.3353;3.2653,.4262,2.1402;4.7175,2.3154,.6807;2.9583,2.5458,-.5178;4.578,.7103,2.5008;2.7022,-.2993,2.731;5.2848,1.6501,1.7614;5.3058,3.0455,.1225;5.0535,.2174,3.3502;-1.8683,.8897,-2.4965;-2.3212,-.2097,-3.2466;-2.0169,2.1874,-3.0161;-2.9108,-.011,-4.4904;-2.1899,-1.2275,-2.874;-2.6118,2.3797,-4.2568;-1.6759,3.0414,-2.4287;-3.0591,1.2818,-4.995;-3.251,-.8699,-5.072;-2.7326,3.3908,-4.6505;-3.5262,1.4349,-5.9705;.7919,-.5304,.7458;1.4888,-1.2638,1.1587;-1.4005,-.5173,-.4639;-2.3166,-1.0711,-.676;6.544,1.9261,2.1012;.5957,2.9844,.7518;-.0224,3.6388,.3748; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-wB97x-D/def2-SVP ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 337.26130319999976 AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;24;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;23;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5068,1.7035,-.724;-1.2033,.6901,-1.1988;.3933,1.8137,.2046;-.5133,-1.0653,.4344;-.8519,-2.3643,1.0718;-1.559,-3.3581,.3776;-.4762,-2.6013,2.4042;-1.8862,-4.5575,1.0042;-1.8325,-3.2087,-.669;-.818,-3.796,3.0316;.0647,-1.8355,2.9658;-1.5214,-4.7773,2.3326;-2.4246,-5.328,.4484;-.5343,-3.9602,4.0732;-1.7822,-5.7175,2.8236;1.2764,.7429,.6435;2.6607,1.0775,1.0546;3.4026,2.0286,.3353;3.2653,.4262,2.1402;4.7175,2.3154,.6807;2.9583,2.5458,-.5178;4.578,.7103,2.5008;2.7022,-.2993,2.731;5.2848,1.6501,1.7614;5.3058,3.0455,.1225;5.0535,.2174,3.3502;-1.8683,.8897,-2.4965;-2.3212,-.2097,-3.2466;-2.0169,2.1874,-3.0161;-2.9108,-.011,-4.4904;-2.1899,-1.2275,-2.874;-2.6118,2.3797,-4.2568;-1.6759,3.0414,-2.4287;-3.0591,1.2818,-4.995;-3.251,-.8699,-5.072;-2.7326,3.3908,-4.6505;-3.5262,1.4349,-5.9705;.7919,-.5304,.7458;1.4888,-1.2638,1.1587;-1.4005,-.5173,-.4639;-2.3166,-1.0711,-.676;6.544,1.9261,2.1012;.5957,2.9844,.7518;-.0224,3.6388,.3748; SMD(DCM)-wB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 24 27 27 28 28 29 29 30 30 32 32 34 38 40 43 2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 23 24 25 24 26 42 28 29 30 31 32 33 34 35 34 36 37 39 41 44 1.3181 1.298 1.4718 1.4272 1.4557 1.308 1.4861 1.4445 1.3764 1.4035 1.4045 1.3922 1.092 1.392 1.0929 1.3951 1.092 1.3951 1.092 1.0922 1.4823 1.3662 1.4044 1.403 1.3893 1.0921 1.3907 1.092 1.3902 1.0911 1.389 1.0911 1.3331 1.4059 1.4057 1.3907 1.0918 1.3894 1.0911 1.3957 1.0917 1.3966 1.0918 1.0923 1.0927 1.0913 0.9759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 24 19 19 24 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43 3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 23 23 24 25 25 24 26 26 22 42 42 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44 133.583 116.8782 122.547 120.4173 125.0273 118.8555 115.9976 115.9175 118.7572 125.1492 121.4435 119.5693 118.9804 120.3845 120.2198 119.3722 120.4481 120.1041 119.4273 120.1937 119.6457 120.1594 120.1096 119.684 120.2064 119.8753 120.0798 120.0444 118.9575 119.5363 121.3844 120.2749 120.8144 118.8859 120.8274 120.3901 118.7759 120.8325 120.3214 118.833 118.7262 121.4157 119.8581 118.7204 121.3882 119.8899 122.0048 118.981 119.0137 120.6639 119.9226 119.3826 120.1351 120.542 119.3012 120.2083 119.3727 120.4112 120.05 119.751 120.198 120.0203 119.8449 120.1342 120.2026 119.8805 119.9169 130.4953 114.1558 115.3176 125.7209 116.4392 117.7709 109.9128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 23 23 18 18 25 25 19 19 26 26 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 23 22 23 24 25 24 25 24 26 24 26 22 42 22 42 20 42 20 42 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -163.9665 20.5813 26.2425 -157.9026 162.8298 -15.1361 -21.6155 160.4187 -31.4672 151.6352 153.2372 -23.6604 145.0555 -38.9002 -30.9055 145.1388 1.9579 178.182 -140.9703 39.9937 34.4573 -144.5787 -160.2589 17.5793 24.6442 -157.5176 -177.3935 -0.533 -2.4242 174.4362 -178.8009 2.9725 0.2407 -177.9859 178.1172 -0.227 -0.9427 -179.2869 0.4602 -179.1541 178.7017 -0.9125 0.9447 -178.9657 179.3001 -0.6103 -0.4664 179.7789 179.1458 -0.6088 -0.2346 179.5201 179.6753 -0.57 -40.3179 141.5134 143.7136 -34.4551 2.626 -175.1919 178.5716 0.7537 -177.6382 1.4185 0.5655 179.6223 178.0132 -3.3213 -0.1806 178.485 -0.5122 179.3973 -179.5839 0.3256 -0.2432 179.3037 -178.9283 0.6187 0.0737 -179.683 -179.8373 0.406 0.3012 -179.9422 -179.2527 0.5039 -178.0051 0.29 -0.0285 178.2667 178.2902 -2.7208 0.2983 179.2873 -0.2533 179.3754 -178.5696 1.0591 -0.2853 179.4293 -179.2637 0.4508 0.2684 -179.7605 -179.3586 0.6125 0.0017 -179.9694 -179.7121 0.3169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00465 0.00576 0.00933 0.01020 0.01171 0.01311 0.01395 0.01595 0.01615 0.01691 0.01803 0.01838 0.01868 0.01893 0.01901 0.01917 0.02055 0.02206 0.02259 0.02286 0.02299 0.02340 0.02400 0.02470 0.02526 0.02564 0.02676 0.02696 0.02758 0.02860 0.02887 0.02901 0.02937 0.02995 0.03011 0.03022 0.03041 0.03050 0.03622 0.03663 0.04702 0.10470 0.10817 0.10832 0.10878 0.11062 0.11281 0.11610 0.11751 0.11801 0.12022 0.12173 0.12236 0.12487 0.12547 0.12820 0.12934 0.13470 0.16251 0.16853 0.17320 0.17870 0.18581 0.18742 0.18938 0.19163 0.19230 0.19245 0.19564 0.19901 0.20018 0.20161 0.20363 0.21184 0.22411 0.25322 0.26297 0.27380 0.28246 0.30606 0.30924 0.31403 0.33009 0.33269 0.34258 0.36281 0.36488 0.36508 0.36547 0.36563 0.36584 0.36632 0.36697 0.36727 0.36792 0.36811 0.36863 0.36882 0.37030 0.37256 0.37349 0.38560 0.39306 0.40789 0.41240 0.43566 0.43621 0.43763 0.44168 0.45015 0.46562 0.48317 0.48632 0.48870 0.49055 0.49113 0.49323 0.50339 0.51347 0.52491 0.52824 0.53121 0.54004 0.54037 0.59071 0.68148 Angle between quadratic step and forces= 61.52 degrees. 1 2 0.00052908 0.00000012 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.49087 2.45281 2.78122 2.69699 2.75093 2.47177 2.80824 2.72976 2.60094 2.65218 2.65421 2.63080 2.06354 2.63046 2.06530 2.63628 2.06352 2.63633 2.06350 2.06404 2.80116 2.58183 2.65393 2.65123 2.62548 2.06376 2.62798 2.06352 2.62704 2.06196 2.62485 2.06189 2.51928 2.65667 2.65647 2.62802 2.06321 2.62549 2.06195 2.63746 2.06292 2.63923 2.06314 2.06420 2.06486 2.06218 1.84424 2.33146 2.03991 2.13885 2.10168 2.18214 2.07442 2.02454 2.02314 2.07270 2.18427 2.11959 2.08688 2.07660 2.10111 2.09823 2.08344 2.10222 2.09621 2.08440 2.09778 2.08821 2.09718 2.09631 2.08888 2.09800 2.09222 2.09579 2.09517 2.07620 2.08630 2.11856 2.09919 2.10861 2.07495 2.10884 2.10120 2.07303 2.10893 2.10000 2.07403 2.07216 2.11910 2.09192 2.07206 2.11862 2.09247 2.12939 2.07661 2.07718 2.10598 2.09304 2.08362 2.09675 2.10385 2.08220 2.09803 2.08345 2.10157 2.09527 2.09005 2.09785 2.09475 2.09169 2.09674 2.09793 2.09231 2.09294 2.27757 1.99239 2.01267 2.19424 2.03225 2.05549 1.91834 -2.86176 0.35921 0.45802 -2.75592 2.84192 -0.26417 -0.37726 2.79983 -0.54921 2.64653 2.67449 -0.41295 2.53170 -0.67894 -0.53940 2.53315 0.03417 3.10986 -2.46040 0.69802 0.60139 -2.52337 -2.79705 0.30682 0.43012 -2.74920 -3.09610 -0.00930 -0.04231 3.04449 -3.12066 0.05188 0.00420 -3.10644 3.10873 -0.00396 -0.01645 -3.12915 0.00803 -3.12683 3.11893 -0.01593 0.01649 -3.12354 3.12938 -0.01065 -0.00814 3.13773 3.12668 -0.01063 -0.00410 3.13322 3.13593 -0.00995 -0.70368 2.46987 2.50828 -0.60135 0.04583 -3.05767 3.11666 0.01315 -3.10037 0.02476 0.00987 3.13500 3.10692 -0.05797 -0.00315 3.11515 -0.00894 3.13107 -3.13433 0.00568 -0.00424 3.12944 -3.12289 0.01080 0.00129 -3.13606 -3.13875 0.00709 0.00526 -3.14058 -3.12855 0.00880 -3.10678 0.00506 -0.00050 3.11134 3.11175 -0.04749 0.00521 3.12915 -0.00442 3.13069 -3.11663 0.01848 -0.00498 3.13163 -3.12874 0.00787 0.00469 -3.13741 -3.13040 0.01069 0.00003 -3.14106 -3.13657 0.00553 0.00000 0.00006 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00003 -0.00002 -0.00000 -0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00019 0.00014 -0.00007 -0.00010 -0.00001 -0.00000 -0.00009 0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00003 0.00001 -0.00028 -0.00012 0.00032 -0.00020 0.00013 -0.00023 0.00010 0.00004 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00009 0.00017 -0.00008 -0.00006 0.00007 -0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00006 0.00003 -0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00002 0.00005 -0.00007 0.00003 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00006 -0.00008 0.00009 -0.00000 -0.00008 -0.00004 -0.00044 -0.00056 0.00006 -0.00003 0.00001 -0.00001 0.00016 0.00014 0.00043 0.00040 0.00030 0.00027 0.00020 0.00016 0.00030 0.00027 0.00068 0.00060 -0.00002 0.00003 0.00008 0.00013 -0.00042 -0.00030 -0.00052 -0.00041 0.00000 0.00004 0.00012 0.00015 0.00003 0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00000 0.00003 0.00002 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00006 0.00012 0.00009 0.00014 0.00018 0.00006 0.00014 0.00003 0.00001 0.00002 -0.00004 -0.00003 -0.00000 0.00008 0.00005 0.00013 0.00001 -0.00002 -0.00000 -0.00003 -0.00003 -0.00002 -0.00011 -0.00009 0.00001 0.00005 0.00004 0.00007 -0.00000 -0.00003 -0.00001 -0.00004 -0.00008 -0.00001 -0.00006 0.00001 0.00007 0.00005 0.00004 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 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0.00002 0.00006 -0.00008 0.00009 -0.00000 -0.00008 -0.00004 -0.00044 -0.00056 0.00006 -0.00003 0.00001 -0.00001 0.00016 0.00014 0.00043 0.00040 0.00030 0.00027 0.00020 0.00016 0.00030 0.00027 0.00068 0.00060 -0.00002 0.00003 0.00008 0.00013 -0.00042 -0.00030 -0.00052 -0.00041 0.00000 0.00004 0.00012 0.00015 0.00003 0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00000 0.00003 0.00002 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00006 0.00012 0.00009 0.00014 0.00018 0.00006 0.00014 0.00003 0.00001 0.00002 -0.00004 -0.00003 -0.00000 0.00008 0.00005 0.00013 0.00001 -0.00002 -0.00000 -0.00003 -0.00003 -0.00002 -0.00011 -0.00009 0.00001 0.00005 0.00004 0.00007 -0.00000 -0.00003 -0.00001 -0.00004 -0.00008 -0.00001 -0.00006 0.00001 0.00007 0.00005 0.00004 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 2.49089 2.45300 2.78136 2.69691 2.75083 2.47176 2.80824 2.72968 2.60101 2.65217 2.65422 2.63080 2.06355 2.63045 2.06530 2.63628 2.06352 2.63634 2.06350 2.06403 2.80119 2.58182 2.65397 2.65124 2.62546 2.06376 2.62797 2.06353 2.62702 2.06197 2.62483 2.06190 2.51929 2.65667 2.65646 2.62801 2.06321 2.62550 2.06195 2.63748 2.06292 2.63921 2.06314 2.06420 2.06485 2.06215 1.84425 2.33119 2.03979 2.13917 2.10148 2.18227 2.07419 2.02464 2.02318 2.07269 2.18425 2.11957 2.08690 2.07659 2.10111 2.09824 2.08343 2.10222 2.09621 2.08440 2.09778 2.08820 2.09718 2.09631 2.08887 2.09800 2.09222 2.09578 2.09518 2.07611 2.08647 2.11848 2.09914 2.10868 2.07494 2.10884 2.10115 2.07308 2.10891 2.10003 2.07402 2.07216 2.11908 2.09194 2.07209 2.11856 2.09251 2.12938 2.07661 2.07718 2.10604 2.09303 2.08358 2.09677 2.10390 2.08213 2.09807 2.08341 2.10157 2.09528 2.09004 2.09784 2.09475 2.09168 2.09675 2.09790 2.09233 2.09296 2.27760 1.99245 2.01260 2.19433 2.03224 2.05541 1.91830 -2.86219 0.35865 0.45808 -2.75595 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0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.014177e-08 def2SVP (5D, 7F) 44 44 44 1.00e+00 60 F 0.000000 1.318111 0.000000 1.297971 2.404394 0.000000 3.001358 2.494975 3.027088 0.000000 4.459951 3.822127 4.445031 1.486059 0.000000 5.285926 4.358900 5.530791 2.520731 1.403472 0.000000 5.321540 4.933997 5.008710 2.498226 1.404548 2.419228 0.000000 6.639983 5.732095 6.813771 3.795395 2.425774 1.392162 2.788289 0.000000 5.088221 3.984633 5.562527 2.748086 2.169076 1.091980 3.413671 2.149839 0.000000 6.666804 6.178203 6.397502 3.780902 2.427320 2.790150 1.391978 2.414818 3.881861 0.000000 5.144546 5.032965 4.587931 2.708383 2.169580 3.413788 1.092908 3.881098 4.323975 2.151033 0.000000 7.236960 6.516531 7.185819 4.289372 2.803671 2.416156 2.415002 1.395058 3.401081 1.395088 3.401557 0.000000 7.382016 6.357865 7.681373 4.671594 3.412511 2.152762 3.880167 1.091966 2.467930 3.406010 4.973011 2.160848 0.000000 7.422412 7.061689 7.011767 4.649959 3.414156 3.882074 2.153001 3.406344 4.973817 1.091957 2.469722 2.161367 4.310790 0.000000 8.323664 7.587642 8.265031 5.381576 3.895911 3.405780 3.404660 2.160228 4.300569 2.159879 4.301265 1.092241 2.491126 2.491341 0.000000 2.443947 3.089665 1.455727 2.552745 3.790523 4.992950 4.166082 6.182783 5.196472 5.540009 3.675560 6.415132 7.112769 6.096017 7.472947 0.000000 3.686318 4.489858 2.530981 3.879523 4.917799 6.159539 5.019563 7.240876 6.444469 6.305655 4.344842 7.307671 8.201096 6.685734 8.309067 1.482310 0.000000 4.063477 5.035854 3.019847 4.991632 6.159599 7.323723 6.384535 8.473225 7.472886 7.681775 5.743899 8.634530 9.385530 8.083146 9.647553 2.503721 1.404400 0.000000 4.905583 5.584578 3.731024 4.405933 5.087195 6.379850 4.820244 7.257101 6.862319 5.940948 4.005073 7.072861 8.267235 6.116706 7.980512 2.509225 1.402973 2.417494 0.000000 5.444329 6.421023 4.379130 6.233038 7.284943 8.466165 7.356627 9.536782 8.674050 8.574276 6.640804 9.589521 10.463481 8.858589 10.552974 3.783489 2.429489 1.389345 2.794354 0.000000 3.572026 4.607240 2.763563 5.098893 6.415087 7.487641 6.843053 8.731691 7.489235 8.190069 6.301121 9.045451 9.586732 8.695053 10.095483 2.725370 2.171818 1.092093 3.413500 2.140970 0.000000 6.102597 6.863762 4.899192 5.774449 6.401486 7.663153 6.043342 8.472048 8.154777 7.050242 5.202642 8.206373 9.471497 7.100888 9.048359 3.788282 2.429453 2.794377 1.390665 2.430781 3.886379 0.000000 5.123133 5.628098 4.022273 4.025003 4.432696 5.749222 3.938114 6.493655 6.370870 4.970844 3.061286 6.168449 7.535359 5.067451 7.033850 2.734365 2.169698 3.413046 1.091968 3.886124 4.326038 2.142666 0.000000 6.302624 7.195817 5.135877 6.538498 7.365419 8.592748 7.188691 9.514744 8.953757 8.277529 6.391331 9.378760 10.480999 8.407264 10.264070 4.259052 2.777237 2.391532 2.391599 1.390169 3.377755 1.389010 3.377856 0.000000 6.025259 7.047101 5.065223 7.131417 8.251257 9.391322 8.397881 10.502703 9.523407 9.631687 7.705646 10.615559 11.400831 9.939543 11.589826 4.669974 3.426064 2.168238 3.885283 1.091144 2.483956 3.411559 4.976971 2.152562 0.000000 7.051574 7.750103 5.844673 6.413736 6.835885 8.083708 6.278355 8.744270 8.678027 7.119211 5.408305 8.319297 9.751536 7.014175 9.067859 4.676356 3.425581 3.885230 2.169111 3.411905 4.977150 1.091105 2.485707 2.151828 4.298794 0.000000 2.378562 1.471756 3.642057 3.774655 4.934994 5.138078 6.175949 6.475083 4.487485 7.322484 6.403130 7.453577 6.902265 8.274193 8.483247 4.446395 5.758271 6.090888 6.933109 7.449766 5.473054 8.158420 7.044851 8.359082 7.935583 9.085501 0.000000 3.649076 2.500588 4.834627 4.189310 5.044761 4.860868 6.407481 6.096028 3.984548 7.384923 6.850536 7.254700 6.313519 8.416593 8.214214 5.383637 6.706503 7.113555 7.786632 8.446458 6.550802 9.026526 7.808622 9.294626 8.950857 9.903835 1.405851 0.000000 2.787112 2.491236 4.039993 4.974587 6.227838 6.517626 7.394974 7.853216 5.887305 8.591452 7.503341 8.795548 8.285517 9.499975 9.830776 5.130799 6.299419 6.374049 7.588897 7.683339 5.578796 8.724137 7.841092 8.742287 8.013009 9.715984 1.405746 2.427304 0.000000 4.785804 3.773795 6.024069 5.577875 6.380783 6.060278 7.757077 7.204864 5.098076 8.676741 8.232663 8.438084 7.273093 9.725150 9.345114 6.667682 7.935593 8.204074 9.071952 9.504855 7.534299 10.270282 9.150796 10.440851 9.906193 11.178369 2.423534 1.390689 2.793835 0.000000 4.005747 2.730761 5.039819 3.712512 4.318746 3.938272 5.716958 5.120649 2.985729 6.584470 6.289355 6.336939 5.282718 7.646707 7.265547 5.317049 6.654006 7.223473 7.591873 8.538143 6.803982 8.857091 7.497353 9.254103 9.133597 9.658914 2.174498 1.091803 3.422242 2.147608 0.000000 4.167586 3.766972 5.408816 6.187025 7.348278 7.450430 8.587282 8.736677 6.686553 9.720006 8.780570 9.789448 9.032333 10.672411 10.788205 6.466118 7.596499 7.575266 8.903891 8.837469 6.710784 10.007284 9.178543 9.955274 9.072463 11.013565 2.423176 2.794669 1.389352 2.420671 3.886195 0.000000 2.462217 2.695235 3.566937 5.139404 6.492592 6.988740 7.525737 8.340944 6.494929 8.792073 7.477607 9.155656 8.881677 9.622909 10.213494 4.841237 5.898878 5.870030 7.220127 7.146339 5.037218 8.297316 7.546564 8.242814 7.433202 9.308862 2.161341 3.413921 1.091139 3.884901 4.322717 2.157699 0.000000 4.993318 4.266752 6.264030 6.439570 7.414266 7.255554 8.746330 8.453546 6.354736 9.758712 9.102198 9.631773 8.586140 10.774284 10.571185 7.133036 8.328053 8.409802 9.572996 9.682827 7.606151 10.716314 9.766468 10.742703 9.963497 11.687144 2.795396 2.413679 2.412972 1.395684 3.398632 1.396621 3.405195 0.000000 5.749586 4.650640 6.951637 6.152530 6.762762 6.225081 8.160346 7.237468 5.183463 8.952654 8.748287 8.549157 7.143697 10.028225 9.380650 7.467664 8.733642 9.050497 9.806047 10.331315 8.424017 11.006252 9.831237 11.220758 10.748555 11.877702 3.411909 2.152308 3.885450 1.091652 2.466798 3.410744 4.976535 2.161562 0.000000 4.818588 4.641891 5.985921 7.116107 8.330899 8.497515 9.527194 9.791221 7.759923 10.692603 9.651360 10.814370 10.105043 11.617851 11.820637 7.149199 8.184676 8.022246 9.533076 9.224005 7.083881 10.572258 9.881399 10.412615 9.355076 11.606292 3.412151 3.886417 2.152204 3.410287 4.977948 1.091766 2.485028 2.161821 4.312792 0.000000 6.059205 5.359052 7.323772 7.506722 8.436781 8.193924 9.784136 9.340454 7.248237 10.757981 10.170909 10.561847 9.388942 11.787042 11.468812 8.202984 9.367917 9.387468 10.626661 10.628781 8.544912 11.745877 10.840497 11.724408 10.849981 12.726660 3.887725 3.402384 3.401854 2.158740 4.296793 2.159970 4.306797 1.092330 2.488988 2.489516 0.000000 2.972786 3.041714 2.438586 1.444528 2.484257 3.695770 2.940677 4.843188 4.007765 4.298973 2.675956 5.089757 5.783675 4.959291 6.152166 1.366244 2.484597 3.678683 2.996208 4.849008 3.968981 4.353620 2.764745 5.096258 5.792244 5.050049 4.427821 5.072809 5.424704 6.434036 4.741287 6.714168 5.378198 7.146384 7.092728 7.544455 8.222922 0.000000 4.041273 4.077126 3.403133 2.138325 2.587944 3.779675 2.683634 4.718382 4.260755 3.904040 2.370764 4.773277 5.686543 4.456278 5.771201 2.082637 2.620267 3.896185 2.641079 4.843911 4.413923 3.904027 2.207880 4.823199 5.849137 4.438848 5.409963 5.918934 6.452062 7.268943 5.458629 7.708287 6.435752 8.064190 7.838515 8.557631 9.124581 1.092679 0.000000 2.407987 1.427185 3.016348 1.376358 2.463892 2.967070 3.663853 4.325982 2.733509 4.827821 3.955706 5.097347 5.002346 5.761037 6.164026 3.159215 4.619857 5.494595 5.426021 6.838421 5.327758 6.785231 5.204557 7.371756 7.616520 7.532662 2.515916 2.947128 3.769477 4.330058 2.633601 4.924037 4.074364 5.149578 4.978240 5.880132 6.217054 2.504047 3.396779 0.000000 3.312990 2.148158 4.054742 2.117745 2.621557 2.629546 3.900823 3.893992 2.191754 4.839136 4.417881 4.839467 4.404214 5.837687 5.841387 4.235748 5.690800 6.583334 6.428887 7.923816 6.397787 7.797498 6.114873 8.433656 8.699651 8.496355 2.712906 2.711091 4.022880 4.003269 2.207184 4.981722 4.516047 4.974018 4.498712 5.989889 5.981189 3.460721 4.228969 1.091258 0.000000 7.599061 8.511084 6.437477 7.844245 8.611982 9.826166 8.359037 10.691528 10.208098 9.370574 7.541789 10.489961 11.652837 9.414914 11.325701 5.592146 4.110383 3.605128 3.605713 2.346438 4.483290 2.345826 4.484251 1.333146 2.588702 2.588717 9.642581 10.571306 9.977158 11.687351 10.534650 11.156110 9.451496 11.957900 12.458507 11.566661 12.915186 6.399848 6.051334 8.698581 9.757357 0.000000 2.243718 3.507828 1.308003 4.210765 5.550387 6.709029 5.922876 7.943783 6.802142 7.291794 5.330649 8.199120 8.849288 7.780551 9.255811 2.345052 2.827070 2.994294 3.949595 4.176265 2.717728 4.908117 4.374648 4.978682 4.752292 5.854890 4.583717 5.890481 4.653785 6.981983 6.216599 5.978267 3.908820 7.020122 7.973024 6.358303 8.036150 3.520303 4.360068 4.210100 5.192978 6.190578 0.000000 2.277641 3.544809 1.879585 4.730037 6.100148 7.163747 6.577586 8.429095 7.159237 7.935272 6.057208 8.769942 9.283308 8.466771 9.830292 3.185183 3.771176 3.784870 4.924137 4.930607 3.297898 5.853217 5.337059 5.834724 5.367024 6.806138 4.382891 5.762859 4.193208 6.733073 6.239737 5.453656 3.309194 6.603966 7.773054 5.714984 7.576061 4.264206 5.189776 4.458302 5.343312 7.002252 0.975927 0.000000 0.1996786 0.1264702 0.0821863 1 -1153.23644081 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 3.41D-14 1.00D-09 XBig12= 1.68D+02 5.57D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 3.41D-14 1.00D-09 XBig12= 1.37D+01 6.76D-01. 132 vectors produced by pass 2 Test12= 3.41D-14 1.00D-09 XBig12= 3.42D-01 6.38D-02. 132 vectors produced by pass 3 Test12= 3.41D-14 1.00D-09 XBig12= 4.39D-03 7.37D-03. 132 vectors produced by pass 4 Test12= 3.41D-14 1.00D-09 XBig12= 3.59D-05 5.71D-04. 132 vectors produced by pass 5 Test12= 3.41D-14 1.00D-09 XBig12= 2.58D-07 3.13D-05. 127 vectors produced by pass 6 Test12= 3.41D-14 1.00D-09 XBig12= 1.43D-09 2.38D-06. 56 vectors produced by pass 7 Test12= 3.41D-14 1.00D-09 XBig12= 6.50D-12 1.58D-07. 3 vectors produced by pass 8 Test12= 3.41D-14 1.00D-09 XBig12= 3.24D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 978 with 135 vectors. Isotropic polarizability for W= 0.000000 407.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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2.15524 2.16775 2.17278 2.17896 2.18428 2.19470 2.20414 2.20900 2.21918 2.22324 2.22652 2.23120 2.23822 2.25405 2.26577 2.27419 2.29006 2.31692 2.32361 2.33683 2.34148 2.35267 2.35789 2.36053 2.36847 2.37300 2.37553 2.37999 2.39474 2.40245 2.40516 2.41505 2.41736 2.42397 2.43155 2.45782 2.46894 2.47048 2.49131 2.51825 2.55671 2.56328 2.56985 2.60573 2.62083 2.63080 2.65121 2.65983 2.67859 2.68252 2.68479 2.69138 2.69637 2.70427 2.71398 2.71498 2.72332 2.75296 2.76946 2.80032 2.80340 2.80580 2.81069 2.81381 2.82665 2.84365 2.87513 2.89362 2.92261 2.92475 2.93710 2.93928 2.94366 2.94941 2.95121 2.95758 3.01320 3.05588 3.07379 3.09044 3.12124 3.13248 3.14277 3.15123 3.17716 3.18815 3.21056 3.21987 3.24642 3.31785 3.34221 3.36444 3.39895 3.42105 3.48489 3.59226 3.61939 3.65530 3.70936 3.72576 3.83203 3.97236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C H C H C H H H C C C C C H C H C H H C C C C H C H C H H H C H C H F O H -0.102608 0.130280 0.189022 0.083980 0.013051 -0.045688 -0.045764 -0.032691 0.052600 -0.033384 0.055197 -0.016498 0.055751 0.056232 0.059231 -0.000988 0.032577 -0.025146 -0.035954 -0.098180 0.060731 -0.095143 0.060758 0.305389 0.065381 0.065003 0.012405 -0.030748 -0.018078 -0.033099 0.059356 -0.029268 0.047490 -0.001059 0.058836 0.059469 0.064679 0.011157 0.092034 -0.051236 0.092753 -0.210146 -0.130046 0.252362 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 12 16 17 18 19 20 22 24 27 28 29 30 32 34 38 40 42 43 N C C C C C C C C C C C C C C C C C C C C C C C C F O -0.102608 0.130280 0.189022 0.083980 0.013051 0.006912 0.009433 0.023060 0.022848 0.042733 -0.000988 0.032577 0.035585 0.024805 -0.032799 -0.030140 0.305389 0.012405 0.028608 0.029412 0.025738 0.030201 0.063620 0.103191 0.041517 -0.210146 0.122316 1.00000 375.221 74.542 424.549 151.954 -88.510 421.833 285.396 51.378 338.148 90.335 -46.800 319.610 -9.4147 -0.0007 0.0005 0.0006 7.1256 10.2119 25.7178 40.8787 41.3188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3757 40.7692 41.2716 47.9666 56.5064 60.3098 83.4216 97.1455 118.1391 168.9874 177.7845 206.8460 227.3568 241.8618 264.8273 272.5126 308.1752 348.4094 370.1856 405.5390 417.2724 422.1602 425.6103 427.5803 441.3272 468.2280 492.4545 508.8830 536.5349 573.7083 624.1463 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