Gaussian 16 GINC-LOCALHOST GILBERTO MN15/def2svp ES64L-G16RevA.03 21-Dec-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 38 38 (5D, 7F) def2SVP RMN15 def2SVP FOpt # opt freq=noraman MN15/def2svp scrf=(solvent=ethanol,smd) nosymm 276.2047999999999 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;11;12;14;15;16;17;18;20;22;27;30;34;26;28;13;37;6;7;8;9;19;21;23;24;25;29;31;32;33;35;36;38/rA:38nC0C0C0C0C0H0H0H0H0C0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0N0C0N0H0C0H0H0H0C0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2582,1.523,2.0018;1.0196,.8106,.0537;1.0059,2.0982,-.4887;.3555,3.1029,.2239;-.2658,2.807,1.4507;-.745,1.3087,2.9547;1.4947,2.2971,-1.4456;.324,4.1215,-.1666;-.7731,3.6078,1.9944;.3993,.5257,1.2831;1.2548,-1.4719,.6139;1.5947,-.4369,-.4419;2.2192,-.6534,-1.468;1.5796,-2.7965,.5416;1.2772,-3.8018,1.5909;1.3783,-3.4808,2.9561;.9117,-5.1092,1.2258;1.0948,-4.4395,3.929;1.7136,-2.4874,3.2637;.6246,-6.0623,2.2015;.8455,-5.3759,.1676;.7113,-5.7299,3.5562;1.1857,-4.1775,4.9856;.3331,-7.0714,1.9015;.4897,-6.4785,4.3202;2.7491,-3.8119,-1.539;2.2307,-3.299,-.6332;.5635,-.8188,1.6004;.1203,-1.2691,2.3983;4.5173,.1821,-5.8848;3.8023,.8713,-6.3596;5.3873,.7687,-5.5515;4.8563,-.5419,-6.6402;3.8732,-.5187,-4.7093;3.0131,-1.1218,-5.0614;4.5942,-1.2308,-4.261;3.4632,.4486,-3.7703;3.0176,-.0239,-3.0465; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G11/12_EtOH/12_EtOH_c1.log nprocshared=44 mem=88GB chk=0.chk # opt freq=noraman MN15/def2svp scrf=(solvent=ethanol,smd) nosymm 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=4,74=-73/1,2,3 4//1 5/5=2,38=5,53=4/2 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=4,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 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 MN15/def2svp Add virtual bond connecting atoms H38 and O13 Dist= 3.55D+00. 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 1 1 1 2 2 2 3 3 4 4 5 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 22 26 28 30 30 30 30 34 34 34 37 5 6 10 3 10 12 4 7 5 8 9 28 12 14 28 13 38 15 27 16 17 18 19 20 21 22 23 22 24 25 27 29 31 32 33 34 35 36 37 38 1.3973 1.0913 1.3941 1.3972 1.4062 1.4604 1.3929 1.0927 1.4066 1.0914 1.0928 1.3912 1.5171 1.3658 1.3702 1.2205 1.8776 1.4843 1.4341 1.4061 1.4058 1.3951 1.0926 1.3938 1.0933 1.3969 1.0924 1.3976 1.0923 1.0923 1.1628 1.0177 1.1008 1.1009 1.0998 1.5125 1.108 1.1081 1.409 0.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 10 2 2 4 3 3 5 1 1 4 1 1 2 12 12 14 2 2 11 12 11 11 15 14 14 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 10 10 11 31 31 31 32 32 33 30 30 30 35 35 36 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 28 28 28 30 30 30 30 30 30 34 34 34 34 34 34 37 6 10 10 10 12 12 4 7 7 5 8 8 4 9 9 2 28 28 14 28 28 11 13 13 38 15 27 27 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 11 29 29 32 33 34 33 34 34 35 36 37 36 37 37 38 121.4932 117.1664 121.3403 121.4509 131.2518 107.2957 118.0788 120.2142 121.707 120.046 120.2411 119.7129 122.3375 118.6619 119.0006 120.9197 129.0087 110.0715 124.8564 106.7976 128.339 104.9733 129.6631 125.3636 149.8697 124.8231 119.4184 115.7383 121.1371 119.9526 118.8948 120.3721 120.1995 119.3941 120.5092 119.6014 119.8878 120.301 119.5257 120.1698 120.2111 119.6283 120.1605 119.6958 120.14 120.1615 110.8493 123.7097 124.9812 108.0748 108.4265 110.4094 108.3635 110.372 111.1046 109.6193 109.5767 108.8944 106.4923 111.0761 111.1504 107.2099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 14 13 14 13 27 38 27 38 26 37 26 37 7 7 7 7 -1 -1 -2 -2 185.6935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4654 180.4119 173.683 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 6 6 10 10 5 5 6 6 10 10 12 12 3 3 12 12 3 3 10 10 2 2 7 7 3 3 8 8 1 1 2 2 14 14 28 28 12 12 28 28 12 12 14 14 2 11 12 11 11 27 27 14 14 17 17 14 14 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 31 31 31 32 32 32 33 33 33 30 35 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 30 30 30 34 34 34 5 5 5 5 10 10 10 10 3 3 3 3 10 10 10 10 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 12 12 12 12 14 14 14 14 28 28 28 28 13 13 37 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 34 34 34 34 34 34 34 34 34 37 37 37 4 9 4 9 2 28 2 28 4 7 4 7 1 28 1 28 11 13 11 13 5 8 5 8 1 9 1 9 11 29 11 29 2 13 2 13 15 27 15 27 10 29 10 29 38 38 34 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 35 36 37 35 36 37 35 36 37 38 38 38 -179.9857 0.0212 0.0821 -179.911 -0.2936 179.6093 179.7741 -0.323 -0.0676 179.9846 179.4073 -0.5406 0.2952 -179.6245 -179.2913 0.789 -179.673 0.39 -0.1422 179.9208 -0.1432 179.9458 179.8038 -0.1072 0.1383 -179.8686 -179.9503 0.0428 178.8931 6.3393 -1.1956 -173.7494 178.5569 -1.5026 -0.5489 179.3916 178.3501 -3.3581 -2.7413 175.5505 1.0595 173.4988 -178.005 -5.5656 3.5278 -176.3975 -170.8945 -38.3503 143.0992 143.3015 -35.249 -179.7765 -1.918 -1.2109 176.6476 -179.9617 -0.4282 1.4553 -179.0112 0.188 179.5027 -177.6877 1.6271 -0.6758 179.4418 179.792 -0.0904 0.6108 -179.9833 -178.6995 0.7064 -0.3677 -179.7735 179.514 0.1082 61.7703 178.2987 -59.9331 -178.8039 -62.2755 59.4927 -58.5689 57.9596 179.7278 177.4595 56.6463 -61.7335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 38 1.00e+00 60 F Berny optimization. local minimum Step number 30 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00282 0.00486 0.00647 0.01022 0.01153 0.01439 0.01731 0.01751 0.01881 0.01936 0.01970 0.02018 0.02041 0.02056 0.02082 0.02096 0.02103 0.02123 0.02127 0.02137 0.02140 0.02146 0.02152 0.02155 0.02171 0.02274 0.02536 0.02798 0.03156 0.03462 0.04966 0.05369 0.05700 0.05781 0.06090 0.08027 0.08819 0.09314 0.11295 0.13772 0.14409 0.15847 0.15967 0.15998 0.15999 0.16000 0.16001 0.16002 0.16018 0.16026 0.16042 0.16110 0.16477 0.20226 0.21064 0.22000 0.22005 0.22268 0.22744 0.23220 0.23756 0.23967 0.24918 0.25095 0.25276 0.27530 0.29037 0.31403 0.31997 0.33165 0.33288 0.33591 0.33620 0.34113 0.34440 0.34491 0.34508 0.34542 0.34544 0.34547 0.34653 0.34662 0.34906 0.35053 0.35447 0.39241 0.41447 0.41856 0.42274 0.42481 0.43794 0.44758 0.45142 0.45392 0.45585 0.45695 0.45959 0.46271 0.46343 0.46613 0.46738 0.48900 0.50269 0.56027 0.60315 0.95276 1.26676 -4.53903887e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.64039 2.06216 2.63448 2.64098 2.65755 2.75920 2.63177 2.06474 2.65831 2.06249 2.06515 2.62825 2.86604 2.58187 2.59016 2.30814 3.63712 2.80540 2.71039 2.65710 2.65646 2.63633 2.06489 2.63390 2.06590 2.63966 2.06421 2.64107 2.06421 2.06422 2.19810 1.92287 2.08069 2.08071 2.07838 2.85730 2.09331 2.09300 2.66427 1.83919 2.12005 2.04471 2.11843 2.12041 2.29073 1.87203 2.06044 2.09906 2.12369 2.09494 2.09980 2.08845 2.13593 2.07093 2.07633 2.10994 2.25194 1.92130 2.18033 1.86312 2.23963 1.83314 2.26461 2.18542 2.58922 2.18096 2.08380 2.01803 2.11513 2.09284 2.07492 2.10108 2.09649 2.08508 2.10337 2.08787 2.09191 2.09953 2.08602 2.09758 2.09810 2.08779 2.09729 2.08908 2.09699 2.09708 1.93492 2.15838 2.18171 1.88540 1.89142 1.92848 1.89121 1.92814 1.93775 1.91542 1.91546 1.90046 1.85132 1.94049 1.94032 1.86839 3.24699 3.62754 3.14934 3.25044 3.14099 0.00033 0.00072 -3.13993 -0.00546 3.13437 3.13746 -0.00589 -0.00306 3.13981 3.13214 -0.00816 0.00682 -3.13332 -3.12975 0.01330 -3.13656 0.00936 -0.00067 -3.13793 -0.00167 3.14091 3.13862 -0.00199 0.00288 -3.13966 -3.13969 0.00096 3.12107 0.11056 -0.02213 -3.03264 3.11499 -0.03068 -0.01213 3.12539 3.10558 -0.06779 -0.05368 3.05613 0.02086 3.02925 -3.10561 -0.09722 -0.09846 3.04825 -2.81862 -0.67727 2.49075 2.49503 -0.62014 -3.13784 -0.03133 -0.02241 3.08410 -3.14122 -0.00786 0.02620 -3.12363 0.00418 3.13427 -3.10256 0.02753 -0.01173 3.13121 3.13812 -0.00213 0.01065 -3.14059 -3.11937 0.01257 -0.00689 -3.13883 3.13335 0.00141 1.08434 3.11230 -1.04336 -3.11346 -1.08551 1.04202 -1.01481 1.01315 3.14067 3.13210 1.01968 -1.03871 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00003 0.00007 0.00012 -0.00066 0.00002 0.00004 -0.00000 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00005 0.00006 0.00006 2.64038 2.06216 2.63448 2.64099 2.65755 2.75920 2.63177 2.06474 2.65831 2.06249 2.06514 2.62826 2.86604 2.58187 2.59015 2.30814 3.63728 2.80541 2.71038 2.65709 2.65646 2.63633 2.06489 2.63390 2.06590 2.63965 2.06421 2.64108 2.06421 2.06421 2.19810 1.92287 2.08069 2.08071 2.07838 2.85730 2.09330 2.09299 2.66428 1.83919 2.12007 2.04470 2.11841 2.12039 2.29075 1.87203 2.06044 2.09908 2.12367 2.09495 2.09978 2.08846 2.13592 2.07094 2.07633 2.10996 2.25192 1.92130 2.18030 1.86312 2.23966 1.83314 2.26461 2.18542 2.58909 2.18095 2.08381 2.01803 2.11513 2.09285 2.07492 2.10108 2.09650 2.08508 2.10337 2.08788 2.09191 2.09953 2.08602 2.09758 2.09810 2.08778 2.09730 2.08907 2.09699 2.09709 1.93492 2.15837 2.18173 1.88540 1.89142 1.92847 1.89120 1.92815 1.93776 1.91541 1.91547 1.90045 1.85132 1.94049 1.94032 1.86839 3.24696 3.62770 3.14933 3.24985 3.14097 0.00032 0.00072 -3.13993 -0.00547 3.13435 3.13746 -0.00591 -0.00308 3.13980 3.13214 -0.00816 0.00684 -3.13328 -3.12974 0.01332 -3.13660 0.00936 -0.00069 -3.13792 -0.00166 3.14092 3.13862 -0.00199 0.00289 -3.13965 -3.13969 0.00096 3.12108 0.11058 -0.02214 -3.03264 3.11502 -0.03068 -0.01210 3.12538 3.10555 -0.06780 -0.05370 3.05613 0.02084 3.02922 -3.10563 -0.09725 -0.09839 3.04837 -2.81928 -0.67725 2.49079 2.49503 -0.62012 -3.13782 -0.03130 -0.02241 3.08411 -3.14124 -0.00787 0.02620 -3.12363 0.00417 3.13426 -3.10257 0.02752 -0.01173 3.13121 3.13811 -0.00213 0.01064 -3.14060 -3.11937 0.01258 -0.00688 -3.13883 3.13335 0.00141 1.08437 3.11232 -1.04333 -3.11344 -1.08548 1.04204 -1.01478 1.01318 3.14070 3.13216 1.01975 -1.03865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001230 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.090679e-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 1 1 1 2 2 2 3 3 4 4 5 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 22 26 28 30 30 30 30 34 34 34 37 5 6 10 3 10 12 4 7 5 8 9 28 12 14 28 13 38 15 27 16 17 18 19 20 21 22 23 22 24 25 27 29 31 32 33 34 35 36 37 38 1.3972 1.0912 1.3941 1.3975 1.4063 1.4601 1.3927 1.0926 1.4067 1.0914 1.0928 1.3908 1.5166 1.3663 1.3707 1.2214 1.9247 1.4846 1.4343 1.4061 1.4057 1.3951 1.0927 1.3938 1.0932 1.3968 1.0923 1.3976 1.0923 1.0923 1.1632 1.0175 1.1011 1.1011 1.0998 1.512 1.1077 1.1076 1.4099 0.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 10 2 2 4 3 3 5 1 1 4 1 1 2 12 12 14 2 2 11 12 11 11 15 14 14 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 10 10 11 31 31 31 32 32 33 30 30 30 35 35 36 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 28 28 28 30 30 30 30 30 30 34 34 34 34 34 34 37 6 10 10 10 12 12 4 7 7 5 8 8 4 9 9 2 28 28 14 28 28 11 13 13 38 15 27 27 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 11 29 29 32 33 34 33 34 34 35 36 37 36 37 37 38 121.47 117.1531 121.3769 121.4903 131.2494 107.2595 118.0543 120.2672 121.6785 120.0311 120.3094 119.6595 122.3796 118.6554 118.965 120.8906 129.0267 110.0826 124.9235 106.749 128.3215 105.0311 129.7529 125.2155 148.3516 124.9598 119.3929 115.6244 121.188 119.9111 118.8839 120.383 120.1202 119.4665 120.5141 119.6263 119.8579 120.294 119.5203 120.1824 120.2124 119.6214 120.1661 119.6952 120.1485 120.154 110.8629 123.6662 125.0028 108.0253 108.3706 110.4937 108.3582 110.4745 111.0249 109.7454 109.748 108.8884 106.0731 111.1818 111.1722 107.0509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 14 13 14 27 38 27 26 37 26 7 7 7 -1 -1 -2 186.039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 207.843 180.444 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 6 6 10 10 5 5 6 6 10 10 12 12 3 3 12 12 3 3 10 10 2 2 7 7 3 3 8 8 1 1 2 2 14 14 28 28 12 12 28 28 12 12 14 14 2 11 12 11 11 27 27 14 14 17 17 14 14 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 31 31 31 32 32 32 33 33 33 30 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 30 30 30 34 34 5 5 5 5 10 10 10 10 3 3 3 3 10 10 10 10 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 12 12 12 12 14 14 14 14 28 28 28 28 13 13 37 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 34 34 34 34 34 34 34 34 34 37 37 4 9 4 9 2 28 2 28 4 7 4 7 1 28 1 28 11 13 11 13 5 8 5 8 1 9 1 9 11 29 11 29 2 13 2 13 15 27 15 27 10 29 10 29 38 38 34 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 35 36 37 35 36 37 35 36 37 38 38 179.9654 0.0191 0.0415 -179.9048 -0.3128 179.5864 179.7632 -0.3375 -0.1756 179.8981 179.4586 -0.4677 0.3907 -179.5259 -179.3212 0.7621 -179.7115 0.5365 -0.0382 -179.7902 -0.0955 179.9609 179.8298 -0.1139 0.1648 -179.889 -179.8912 0.055 178.8239 6.3344 -1.2681 -173.7576 178.4758 -1.7576 -0.6948 179.0718 177.9367 -3.8841 -3.0757 175.1036 1.1951 173.5632 -177.9381 -5.57 -5.6413 174.6519 -161.495 -38.8047 142.7094 142.9547 -35.5312 -179.7851 -1.7954 -1.2841 176.7057 -179.9784 -0.4501 1.5009 -178.9708 0.2393 179.5805 -177.7636 1.5776 -0.6718 179.405 179.801 -0.1222 0.6101 -179.9427 -178.7267 0.7204 -0.3948 -179.8419 179.528 0.0809 62.1282 178.3214 -59.7803 -178.3883 -62.1951 59.7032 -58.1442 58.049 179.9473 179.4562 58.4235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999999 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AuxInfo=1/0/N:1;2;3;4;5;10;11;12;14;15;16;17;18;20;22;27;30;34;26;28;13;37;6;7;8;9;19;21;23;24;25;29;31;32;33;35;36;38/rA:38nC0C0C0C0C0H0H0H0H0C0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0N0C0N0H0C0H0H0H0C0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3933,1.5584,2.0995;.9894,1.0787,.1522;.9378,2.4082,-.2754;.2142,3.316,.4939;-.4395,2.8847,1.6624;-.9057,1.2401,3.0089;1.4535,2.7133,-1.1891;.15,4.3636,.1945;-1.004,3.6114,2.252;.3371,.6584,1.325;1.3092,-1.233,.5195;1.6411,-.0936,-.4249;2.3185,-.1919,-1.4365;1.6968,-2.5315,.3452;1.4094,-3.6392,1.2909;1.4615,-3.441,2.682;1.1094,-4.9212,.7985;1.1927,-4.495,3.5554;1.7454,-2.4665,3.0867;.8372,-5.9702,1.675;1.0823,-5.0929,-.2809;.8738,-5.76,3.0562;1.2439,-4.327,4.6336;.5962,-6.9582,1.2763;.6628,-6.5834,3.7423;2.9726,-3.3165,-1.7723;2.4052,-2.9008,-.8459;.5522,-.7003,1.5304;.1005,-1.2379,2.2668;4.3824,-.8833,-5.5098;3.7264,-.4785,-6.2961;5.326,-.3163,-5.5281;4.6044,-1.9333,-5.7503;3.7205,-.7652,-4.1555;2.788,-1.363,-4.1413;4.3773,-1.2029,-3.3786;3.4577,.5949,-3.893;3.0254,.6391,-3.0221; Gaussian 16 GINC-LOCALHOST GILBERTO MN15/def2svp ES64L-G16RevA.03 RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/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 0 276.2047999999999 AuxInfo=1/0/N:1;2;3;4;5;10;11;12;14;15;16;17;18;20;22;27;30;34;26;28;13;37;6;7;8;9;19;21;23;24;25;29;31;32;33;35;36;38/rA:38nC0C0C0C0C0H0H0H0H0C0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0N0C0N0H0C0H0H0H0C0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3933,1.5584,2.0995;.9894,1.0787,.1522;.9378,2.4082,-.2754;.2142,3.316,.4939;-.4395,2.8847,1.6624;-.9057,1.2401,3.0089;1.4535,2.7133,-1.1891;.15,4.3636,.1945;-1.004,3.6114,2.252;.3371,.6584,1.325;1.3092,-1.2329,.5195;1.6411,-.0936,-.4249;2.3185,-.1919,-1.4365;1.6968,-2.5315,.3452;1.4094,-3.6392,1.2909;1.4615,-3.441,2.682;1.1094,-4.9212,.7985;1.1927,-4.495,3.5554;1.7454,-2.4665,3.0867;.8372,-5.9702,1.675;1.0823,-5.0929,-.2809;.8738,-5.76,3.0562;1.2439,-4.327,4.6336;.5962,-6.9582,1.2763;.6628,-6.5834,3.7423;2.9726,-3.3165,-1.7723;2.4052,-2.9008,-.8459;.5522,-.7003,1.5304;.1005,-1.2379,2.2668;4.3824,-.8833,-5.5098;3.7264,-.4785,-6.2961;5.326,-.3163,-5.5281;4.6044,-1.9333,-5.7503;3.7205,-.7652,-4.1555;2.788,-1.363,-4.1413;4.3773,-1.2029,-3.3786;3.4577,.5949,-3.893;3.0254,.6391,-3.0221; MN15/def2svp Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 2 2 2 3 3 4 4 5 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 22 26 28 30 30 30 30 34 34 34 37 5 6 10 3 10 12 4 7 5 8 9 28 12 14 28 13 38 15 27 16 17 18 19 20 21 22 23 22 24 25 27 29 31 32 33 34 35 36 37 38 1.3972 1.0912 1.3941 1.3975 1.4063 1.4601 1.3927 1.0926 1.4067 1.0914 1.0928 1.3908 1.5166 1.3663 1.3707 1.2214 1.9247 1.4846 1.4343 1.4061 1.4057 1.3951 1.0927 1.3938 1.0932 1.3968 1.0923 1.3976 1.0923 1.0923 1.1632 1.0175 1.1011 1.1011 1.0998 1.512 1.1077 1.1076 1.4099 0.9733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 3 3 10 2 2 4 3 3 5 1 1 4 1 1 2 12 12 14 2 2 11 12 11 11 15 14 14 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 10 10 11 31 31 31 32 32 33 30 30 30 35 35 36 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 28 28 28 30 30 30 30 30 30 34 34 34 34 34 34 37 6 10 10 10 12 12 4 7 7 5 8 8 4 9 9 2 28 28 14 28 28 11 13 13 38 15 27 27 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 11 29 29 32 33 34 33 34 34 35 36 37 36 37 37 38 121.47 117.1531 121.3769 121.4903 131.2494 107.2595 118.0543 120.2672 121.6785 120.0311 120.3094 119.6595 122.3796 118.6554 118.965 120.8906 129.0267 110.0826 124.9235 106.749 128.3215 105.0311 129.7529 125.2155 148.3516 124.9598 119.3929 115.6244 121.188 119.9111 118.8839 120.383 120.1202 119.4665 120.5141 119.6263 119.8579 120.294 119.5203 120.1824 120.2124 119.6214 120.1661 119.6952 120.1485 120.154 110.8629 123.6662 125.0028 108.0253 108.3706 110.4937 108.3582 110.4745 111.0249 109.7454 109.748 108.8884 106.0731 111.1818 111.1722 107.0509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 14 13 14 13 27 38 27 38 26 37 26 37 7 7 7 7 -1 -1 -2 -2 186.039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 207.843 180.444 186.2363 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 6 6 10 10 5 5 6 6 10 10 12 12 3 3 12 12 3 3 10 10 2 2 7 7 3 3 8 8 1 1 2 2 14 14 28 28 12 12 28 28 12 12 14 14 2 11 12 11 11 27 27 14 14 17 17 14 14 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 31 31 31 32 32 32 33 33 33 30 35 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 30 30 30 34 34 34 5 5 5 5 10 10 10 10 3 3 3 3 10 10 10 10 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 12 12 12 12 14 14 14 14 28 28 28 28 13 13 37 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 34 34 34 34 34 34 34 34 34 37 37 37 4 9 4 9 2 28 2 28 4 7 4 7 1 28 1 28 11 13 11 13 5 8 5 8 1 9 1 9 11 29 11 29 2 13 2 13 15 27 15 27 10 29 10 29 38 38 34 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 35 36 37 35 36 37 35 36 37 38 38 38 179.9654 0.0191 0.0415 -179.9048 -0.3128 179.5864 179.7632 -0.3375 -0.1756 179.8981 179.4586 -0.4677 0.3907 -179.5259 -179.3212 0.7621 -179.7115 0.5365 -0.0382 -179.7902 -0.0955 179.9609 179.8298 -0.1139 0.1648 -179.889 -179.8912 0.055 178.8239 6.3344 -1.2681 -173.7576 178.4758 -1.7576 -0.6948 179.0718 177.9367 -3.8841 -3.0757 175.1036 1.1951 173.5632 -177.9381 -5.57 -5.6413 174.6519 -161.495 -38.8047 142.7094 142.9547 -35.5312 -179.7851 -1.7954 -1.2841 176.7057 -179.9784 -0.4501 1.5009 -178.9708 0.2393 179.5805 -177.7636 1.5776 -0.6718 179.405 179.801 -0.1222 0.6101 -179.9427 -178.7267 0.7204 -0.3948 -179.8419 179.528 0.0809 62.1282 178.3214 -59.7803 -178.3883 -62.1951 59.7032 -58.1442 58.049 179.9473 179.4562 58.4235 -59.5139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00251 0.00300 0.00378 0.00400 0.00746 0.00761 0.01054 0.01121 0.01574 0.01705 0.01773 0.01808 0.01833 0.01838 0.01905 0.02022 0.02254 0.02349 0.02442 0.02519 0.02567 0.02609 0.02711 0.02801 0.02912 0.03008 0.03023 0.03102 0.03153 0.03655 0.04091 0.04166 0.04589 0.04874 0.06028 0.06190 0.08896 0.09439 0.09945 0.10023 0.10091 0.10182 0.10261 0.10851 0.11332 0.11341 0.11712 0.11737 0.11749 0.11779 0.12155 0.12582 0.15320 0.15792 0.16235 0.16733 0.17533 0.18199 0.18228 0.18335 0.18587 0.18750 0.20227 0.20531 0.23105 0.23690 0.23743 0.27193 0.28379 0.30978 0.32337 0.32409 0.32554 0.32779 0.33793 0.34741 0.34982 0.35278 0.35833 0.36833 0.36954 0.36979 0.37023 0.37041 0.37074 0.37166 0.37304 0.37337 0.38362 0.40295 0.43097 0.43532 0.43574 0.43657 0.43932 0.46344 0.47127 0.48597 0.48938 0.49059 0.52133 0.52579 0.52662 0.55847 0.63312 0.84249 1.27219 Angle between quadratic step and forces= 69.42 degrees. 1 2 0.00033530 0.00000087 0.00000010 0.00000000 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 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 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 2.64039 2.06216 2.63448 2.64098 2.65755 2.75920 2.63177 2.06474 2.65831 2.06249 2.06515 2.62825 2.86604 2.58187 2.59016 2.30814 3.63712 2.80540 2.71039 2.65710 2.65646 2.63633 2.06489 2.63390 2.06590 2.63966 2.06421 2.64107 2.06421 2.06422 2.19810 1.92287 2.08069 2.08071 2.07838 2.85730 2.09331 2.09300 2.66427 1.83919 2.12005 2.04471 2.11843 2.12041 2.29073 1.87203 2.06044 2.09906 2.12369 2.09494 2.09980 2.08845 2.13593 2.07093 2.07633 2.10994 2.25194 1.92130 2.18033 1.86312 2.23963 1.83314 2.26461 2.18542 2.58922 2.18096 2.08380 2.01803 2.11513 2.09284 2.07492 2.10108 2.09649 2.08508 2.10337 2.08787 2.09191 2.09953 2.08602 2.09758 2.09810 2.08779 2.09729 2.08908 2.09699 2.09708 1.93492 2.15838 2.18171 1.88540 1.89142 1.92848 1.89121 1.92814 1.93775 1.91542 1.91546 1.90046 1.85132 1.94049 1.94032 1.86839 3.24699 3.62754 3.14934 3.25044 3.14099 0.00033 0.00072 -3.13993 -0.00546 3.13437 3.13746 -0.00589 -0.00306 3.13981 3.13214 -0.00816 0.00682 -3.13332 -3.12975 0.01330 -3.13656 0.00936 -0.00067 -3.13793 -0.00167 3.14091 3.13862 -0.00199 0.00288 -3.13966 -3.13969 0.00096 3.12107 0.11056 -0.02213 -3.03264 3.11499 -0.03068 -0.01213 3.12539 3.10558 -0.06779 -0.05368 3.05613 0.02086 3.02925 -3.10561 -0.09722 -0.09846 3.04825 -2.81862 -0.67727 2.49075 2.49503 -0.62014 -3.13784 -0.03133 -0.02241 3.08410 -3.14122 -0.00786 0.02620 -3.12363 0.00418 3.13427 -3.10256 0.02753 -0.01173 3.13121 3.13812 -0.00213 0.01065 -3.14059 -3.11937 0.01257 -0.00689 -3.13883 3.13335 0.00141 1.08434 3.11230 -1.04336 -3.11346 -1.08551 1.04202 -1.01481 1.01315 3.14067 3.13210 1.01968 -1.03871 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -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 -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 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0.00000 -0.00000 -0.00000 -0.00064 -0.00005 0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00005 0.00064 0.00001 -0.00127 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00004 -0.00001 -0.00000 -0.00002 0.00001 0.00003 0.00005 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00010 -0.00002 0.00009 -0.00003 -0.00006 -0.00004 -0.00007 -0.00005 -0.00006 -0.00005 -0.00005 0.00004 -0.00008 0.00003 -0.00008 -0.00068 -0.00065 -0.00010 -0.00004 0.00001 -0.00003 0.00001 0.00005 0.00008 0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00004 -0.00002 -0.00038 -0.00038 -0.00037 2.64038 2.06216 2.63448 2.64099 2.65754 2.75921 2.63177 2.06474 2.65831 2.06249 2.06514 2.62829 2.86602 2.58188 2.59013 2.30814 3.63762 2.80542 2.71036 2.65708 2.65646 2.63634 2.06489 2.63390 2.06590 2.63965 2.06421 2.64108 2.06421 2.06421 2.19810 1.92288 2.08069 2.08071 2.07838 2.85731 2.09330 2.09299 2.66427 1.83919 2.12010 2.04469 2.11839 2.12037 2.29077 1.87203 2.06044 2.09910 2.12365 2.09496 2.09976 2.08846 2.13591 2.07095 2.07633 2.10998 2.25190 1.92130 2.18026 1.86313 2.23969 1.83314 2.26461 2.18542 2.58858 2.18091 2.08382 2.01805 2.11511 2.09286 2.07492 2.10108 2.09649 2.08509 2.10336 2.08788 2.09192 2.09953 2.08601 2.09759 2.09810 2.08778 2.09730 2.08907 2.09699 2.09708 1.93492 2.15835 2.18174 1.88540 1.89142 1.92847 1.89119 1.92815 1.93778 1.91541 1.91546 1.90046 1.85130 1.94051 1.94034 1.86841 3.24695 3.62819 3.14935 3.24916 3.14098 0.00032 0.00072 -3.13994 -0.00547 3.13435 3.13745 -0.00591 -0.00309 3.13980 3.13217 -0.00813 0.00685 -3.13328 -3.12976 0.01330 -3.13658 0.00937 -0.00064 -3.13788 -0.00166 3.14092 3.13862 -0.00199 0.00289 -3.13964 -3.13969 0.00097 3.12105 0.11065 -0.02216 -3.03255 3.11496 -0.03074 -0.01217 3.12533 3.10553 -0.06785 -0.05373 3.05608 0.02090 3.02917 -3.10557 -0.09730 -0.09914 3.04761 -2.81872 -0.67731 2.49075 2.49500 -0.62012 -3.13779 -0.03126 -0.02241 3.08413 -3.14126 -0.00789 0.02620 -3.12362 0.00417 3.13426 -3.10259 0.02750 -0.01174 3.13121 3.13810 -0.00214 0.01064 -3.14060 -3.11937 0.01258 -0.00688 -3.13882 3.13335 0.00141 1.08435 3.11226 -1.04338 -3.11346 -1.08554 1.04200 -1.01481 1.01311 3.14065 3.13172 1.01930 -1.03909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001407 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.297647e-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 1 1 1 2 2 2 3 3 4 4 5 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 20 20 22 26 28 30 30 30 30 34 34 34 37 5 6 10 3 10 12 4 7 5 8 9 28 12 14 28 13 38 15 27 16 17 18 19 20 21 22 23 22 24 25 27 29 31 32 33 34 35 36 37 38 1.3972 1.0912 1.3941 1.3975 1.4063 1.4601 1.3927 1.0926 1.4067 1.0914 1.0928 1.3908 1.5166 1.3663 1.3707 1.2214 1.9247 1.4846 1.4343 1.4061 1.4057 1.3951 1.0927 1.3938 1.0932 1.3968 1.0923 1.3976 1.0923 1.0923 1.1632 1.0175 1.1011 1.1011 1.0998 1.512 1.1077 1.1076 1.4099 0.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 3 10 2 2 4 3 3 5 1 1 4 1 1 2 12 12 14 2 2 11 12 11 11 15 14 14 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 10 10 11 31 31 31 32 32 33 30 30 30 35 35 36 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 28 28 28 30 30 30 30 30 30 34 34 34 34 34 34 37 6 10 10 10 12 12 4 7 7 5 8 8 4 9 9 2 28 28 14 28 28 11 13 13 38 15 27 27 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 11 29 29 32 33 34 33 34 34 35 36 37 36 37 37 38 121.47 117.1531 121.3769 121.4903 131.2494 107.2595 118.0543 120.2672 121.6785 120.0311 120.3094 119.6595 122.3796 118.6554 118.965 120.8906 129.0267 110.0826 124.9235 106.749 128.3215 105.0311 129.7529 125.2155 148.3516 124.9598 119.3929 115.6244 121.188 119.9111 118.8839 120.383 120.1202 119.4665 120.5141 119.6263 119.8579 120.294 119.5203 120.1824 120.2124 119.6214 120.1661 119.6952 120.1485 120.154 110.8629 123.6662 125.0028 108.0253 108.3706 110.4937 108.3582 110.4745 111.0249 109.7454 109.748 108.8884 106.0731 111.1818 111.1722 107.0509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 14 13 14 27 38 27 26 37 26 7 7 7 -1 -1 -2 186.039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 207.843 180.444 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 6 6 10 10 5 5 6 6 10 10 12 12 3 3 12 12 3 3 10 10 2 2 7 7 3 3 8 8 1 1 2 2 14 14 28 28 12 12 28 28 12 12 14 14 2 11 12 11 11 27 27 14 14 17 17 14 14 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 31 31 31 32 32 32 33 33 33 30 35 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 30 30 30 30 30 30 30 30 30 34 34 5 5 5 5 10 10 10 10 3 3 3 3 10 10 10 10 12 12 12 12 4 4 4 4 5 5 5 5 28 28 28 28 12 12 12 12 14 14 14 14 28 28 28 28 13 13 37 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 34 34 34 34 34 34 34 34 34 37 37 4 9 4 9 2 28 2 28 4 7 4 7 1 28 1 28 11 13 11 13 5 8 5 8 1 9 1 9 11 29 11 29 2 13 2 13 15 27 15 27 10 29 10 29 38 38 34 16 17 16 17 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 35 36 37 35 36 37 35 36 37 38 38 179.9654 0.0191 0.0415 -179.9048 -0.3128 179.5864 179.7632 -0.3375 -0.1756 179.8981 179.4586 -0.4677 0.3907 -179.5259 -179.3212 0.7621 -179.7115 0.5365 -0.0382 -179.7902 -0.0955 179.9609 179.8298 -0.1139 0.1648 -179.889 -179.8912 0.055 178.8239 6.3344 -1.2681 -173.7576 178.4758 -1.7576 -0.6948 179.0718 177.9367 -3.8841 -3.0757 175.1036 1.1951 173.5632 -177.9381 -5.57 -5.6413 174.6519 -161.495 -38.8047 142.7094 142.9547 -35.5312 -179.7851 -1.7954 -1.2841 176.7057 -179.9784 -0.4501 1.5009 -178.9708 0.2393 179.5805 -177.7636 1.5776 -0.6718 179.405 179.801 -0.1222 0.6101 -179.9427 -178.7267 0.7204 -0.3948 -179.8419 179.528 0.0809 62.1282 178.3214 -59.7803 -178.3883 -62.1951 59.7032 -58.1442 58.049 179.9473 179.4562 58.4235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 38 38 38 1.00e+00 60 F 0.000000 2.436053 0.000000 2.852080 1.397548 0.000000 2.456884 2.392366 1.392671 0.000000 1.397232 2.754013 2.424732 1.406719 0.000000 1.091248 3.431985 3.943310 3.448021 2.176018 0.000000 3.944541 2.164775 1.092615 2.175210 3.426960 5.035788 0.000000 3.434164 3.390735 2.159844 1.091424 2.165539 4.334948 2.517299 0.000000 2.147320 3.846774 3.406746 2.159186 1.092828 2.491135 4.322814 2.476045 0.000000 1.394107 1.406315 2.446247 2.787288 2.381955 2.172223 3.433606 3.878389 3.373191 0.000000 3.631375 2.362354 3.745356 4.678954 4.617307 4.149592 4.302624 5.724552 5.640947 2.273952 0.000000 3.638806 1.460104 2.603054 3.808616 4.190030 4.478418 2.915053 4.740605 5.281037 2.308266 1.516642 0.000000 4.787606 2.429947 3.164615 4.523234 5.164837 5.675205 3.041247 5.302307 6.253706 3.503549 2.434852 1.221416 0.000000 4.916619 3.683822 5.036002 6.034304 5.969395 5.300267 5.469946 7.068005 6.976009 3.603265 1.366269 2.557229 3.005807 0.000000 5.560458 4.871450 6.264688 7.101983 6.791002 5.667343 6.819502 8.175103 7.701903 4.429413 2.528839 3.945741 4.488786 1.484554 0.000000 5.364085 5.200930 6.575169 7.211099 6.683381 5.255767 7.270448 8.295695 7.483295 4.462057 3.094325 4.570536 5.315355 2.518503 1.406075 0.000000 6.777649 6.035761 7.409632 8.291300 8.004873 6.848989 7.896437 9.353741 8.909822 5.657307 3.704175 5.008517 5.368764 2.502257 1.405739 2.421294 0.000000 6.424903 6.533722 7.899034 8.446462 7.791554 6.131389 8.633527 9.531964 8.499360 5.680156 4.457775 5.951208 6.686126 3.796724 2.430550 1.395085 2.790970 0.000000 4.663573 4.663851 5.976538 6.519588 5.953018 4.557818 6.722935 7.586887 6.722907 3.853809 2.881459 4.239491 5.095329 2.742702 2.170948 1.092693 3.415576 2.154064 0.000000 7.640303 7.213047 8.602965 9.381688 8.946467 7.536942 9.164306 10.461864 9.773948 6.656567 4.898890 6.292057 6.727874 3.785732 2.430734 2.792974 1.393799 2.416332 3.885037 0.000000 7.216897 6.187396 7.502453 8.488991 8.350707 7.408221 7.867542 9.514179 9.302304 6.017536 3.948533 5.032474 5.184912 2.707456 2.165791 3.413341 1.093228 3.884180 4.321812 2.157547 0.000000 7.488677 7.430619 8.821743 9.453808 8.854308 7.222932 9.494980 10.545167 9.591497 6.669364 5.207563 6.694413 7.299028 4.295359 2.810882 2.421457 2.420002 1.396846 3.407017 1.397595 3.409465 0.000000 6.613662 7.026320 8.339959 8.752901 7.979420 6.184959 9.138530 9.819835 8.587455 6.051690 5.148136 6.608169 7.422954 4.671072 3.416709 2.154344 3.883187 1.092332 2.470963 3.408617 4.976366 2.163005 0.000000 8.613343 8.124589 9.500173 10.311011 9.904780 8.512943 10.017462 11.382084 10.734505 7.621099 5.818867 7.149014 7.490541 4.655514 3.417200 3.885294 2.154273 3.408460 4.977289 1.092331 2.477966 2.163506 4.314390 0.000000 8.372787 8.467749 9.852220 10.428406 9.756355 8.012855 10.553265 11.518971 10.437154 7.641491 6.279454 7.774330 8.391238 5.387688 3.903215 3.411321 3.410035 2.162647 4.307029 2.163381 4.310834 1.092336 2.494666 2.495211 0.000000 7.077114 5.191720 6.257230 7.532212 7.867340 7.659263 6.245432 8.415368 8.944503 5.686715 3.515748 3.738369 3.209941 2.593874 3.454169 4.705296 3.557508 5.739545 5.083208 4.846248 2.992209 5.804369 6.711569 5.310674 6.813148 0.000000 6.032610 4.340159 5.537550 6.726408 6.917865 6.555097 5.704516 7.677234 7.976776 4.653788 2.418133 2.939676 2.773953 1.434275 2.470370 3.691631 2.909469 4.835641 4.011174 4.270162 2.621894 5.074096 5.779885 4.923215 6.135843 1.163183 0.000000 2.513905 2.292444 3.615556 4.161631 3.721993 2.841955 4.456476 5.252549 4.640399 1.390810 1.370655 2.318842 3.490109 2.463289 3.070697 3.108743 4.319981 4.348696 2.639252 5.279558 4.780830 5.294552 4.823025 6.263199 6.286158 4.859099 3.731328 0.000000 2.844526 3.260119 4.523056 4.888182 4.201545 2.775572 5.420845 5.972760 4.973553 2.130443 2.124647 3.305807 4.441667 2.813146 2.903737 2.622621 4.091521 3.669104 2.210786 4.825691 4.723910 4.655160 4.056073 5.826530 5.573831 5.374409 4.214977 1.017539 0.000000 9.309777 6.886210 7.078013 8.429264 9.428155 10.248997 6.338965 8.830713 10.462363 8.090500 6.776395 5.830500 4.618400 6.649129 7.917300 9.065260 8.173850 10.266355 9.130245 9.490310 7.480168 10.462763 11.162341 9.863576 11.485987 4.677248 5.452706 8.016772 8.884630 0.000000 9.571205 7.176077 7.235885 8.534500 9.591890 10.535342 6.437009 8.852319 10.591200 8.417908 7.270783 6.242397 5.067525 7.241645 8.539380 9.721709 8.770358 10.936408 9.793576 10.101673 8.029105 11.112922 11.850375 10.446280 12.141838 5.393204 6.108843 8.448589 9.329919 1.101055 0.000000 9.716293 7.281319 7.366822 8.694170 9.756626 10.683517 6.557567 9.024402 10.771507 8.532553 7.317686 6.298469 5.079544 7.250832 8.536995 9.597044 8.888788 10.819280 9.573901 10.198036 8.267888 11.097135 11.662280 10.620014 12.122780 5.352121 6.093761 8.529901 9.429541 1.101063 1.781837 0.000000 9.939292 7.548467 7.890947 9.263854 10.178566 10.823861 7.233497 9.738194 11.235410 8.659488 7.117530 6.365967 5.183310 6.779959 7.918129 9.124370 8.001820 10.237145 9.303302 9.253262 7.232060 10.301241 11.173514 9.522996 11.281336 4.516646 5.461300 8.423139 9.221878 1.099829 1.784727 1.784594 0.000000 7.838914 5.423552 5.733157 7.111069 8.029711 8.760840 5.102814 7.614129 9.084685 6.596227 5.281001 4.323475 3.112445 5.241382 6.577582 7.682068 6.973686 8.930874 7.697137 8.330655 6.379782 9.222842 9.801441 8.810125 10.275027 3.570418 4.152659 6.509379 7.387447 1.512017 2.159683 2.159447 2.165426 0.000000 7.589727 5.256497 5.708817 7.071271 7.883129 8.458466 5.206988 7.651925 8.944188 6.322468 4.891496 4.091269 2.984599 4.762881 6.048987 7.254953 6.315031 8.461337 7.385739 7.672048 5.632404 8.648784 9.389763 8.090704 9.691201 3.076024 3.656643 6.132385 6.949989 2.155218 2.511200 3.075759 2.492662 1.107730 0.000000 7.771323 5.399029 5.873658 7.262778 8.082219 8.641673 5.355269 7.849989 9.156366 6.473885 4.960745 4.176289 3.005407 4.776707 6.045463 7.088065 6.477057 8.310231 7.093909 7.797240 5.965237 8.628299 9.152710 8.311832 9.667110 3.003338 3.631297 6.243549 7.082554 2.155129 3.075788 2.511316 2.492015 1.107567 1.770064 0.000000 7.188141 4.763398 4.767078 6.096692 7.162026 8.190981 3.976883 6.469254 8.171101 6.080286 5.237087 3.975129 2.819761 5.553150 6.999681 7.968875 7.612581 9.301429 7.811583 8.998274 7.144238 9.764851 10.090998 9.589455 10.846028 4.475599 4.755256 6.287495 7.250742 2.377844 2.645587 2.644696 3.340074 1.409872 2.084088 2.083844 0.000000 6.226122 3.796688 3.877173 5.237494 6.244516 7.224172 3.183282 5.699682 7.272357 5.111280 4.358099 3.032937 1.924679 4.812151 6.286274 7.185353 7.013187 8.542971 6.971473 8.398401 6.644190 9.084262 9.297614 9.060648 10.173656 4.148615 4.201377 5.351286 6.328609 3.216768 3.529754 3.533459 4.068558 1.933822 2.305924 2.312479 0.973256 0.000000 0.2824202 0.1995222 0.1190195 1 -953.568483812 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 3.17D+02 1.09D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 2.33D+01 5.81D-01. 114 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 5.53D-01 1.03D-01. 114 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 6.77D-03 1.08D-02. 114 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 4.22D-05 5.91D-04. 114 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 1.43D-07 4.03D-05. 74 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 3.29D-10 1.81D-06. 4 vectors produced by pass 7 Test12= 2.39D-14 1.00D-09 XBig12= 7.69D-13 5.53D-08. 3 vectors produced by pass 8 Test12= 2.39D-14 1.00D-09 XBig12= 2.00D-15 3.06D-09. 2 vectors produced by pass 9 Test12= 2.39D-14 1.00D-09 XBig12= 7.26D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-15 Solved reduced A of dimension 767 with 117 vectors. Isotropic polarizability for W= 0.000000 333.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT14890.400S 2024-12-21T10:14:17.000 -10.13031 -10.11632 -10.10801 -10.10602 -10.08275 -10.07964 -10.07571 -10.07306 -10.06623 -10.06573 -10.06378 -10.06303 -10.06094 -10.06050 -10.06020 -10.05916 -10.03027 -1.09363 -1.03286 -1.02744 -0.94613 -0.91067 -0.89917 -0.85397 -0.82078 -0.79105 -0.78465 -0.77872 -0.76820 -0.73345 -0.67890 -0.65606 -0.64639 -0.63305 -0.62579 -0.61794 -0.58944 -0.57695 -0.56059 -0.54853 -0.53965 -0.51709 -0.51171 -0.50103 -0.49420 -0.49292 -0.48669 -0.48272 -0.48183 -0.46867 -0.46356 -0.44102 -0.43947 -0.43202 -0.42255 -0.41628 -0.41464 -0.40602 -0.40135 -0.39891 -0.39384 -0.39052 -0.38835 -0.38440 -0.35559 -0.33010 -0.32165 -0.30767 -0.29881 -0.29819 -0.29086 -0.24781 -0.08636 -0.00534 0.00757 0.01351 0.03415 0.06029 0.08162 0.11179 0.11544 0.12211 0.13259 0.14492 0.15087 0.15157 0.16106 0.16621 0.17068 0.17746 0.18443 0.18968 0.19752 0.19924 0.19956 0.20780 0.21395 0.21504 0.22056 0.22342 0.24847 0.25441 0.27475 0.27846 0.29515 0.29696 0.30634 0.31295 0.31792 0.31896 0.33077 0.33699 0.33884 0.34892 0.36296 0.36498 0.37779 0.39238 0.42088 0.43050 0.43356 0.44024 0.44856 0.45057 0.46341 0.46450 0.46666 0.47033 0.48055 0.49093 0.49722 0.50244 0.50691 0.51094 0.51694 0.52054 0.52274 0.52628 0.54133 0.54593 0.55129 0.55903 0.56895 0.57708 0.59111 0.59594 0.59877 0.60789 0.60904 0.60999 0.62902 0.63979 0.64933 0.65150 0.67320 0.68019 0.68347 0.68715 0.68962 0.69496 0.69727 0.70071 0.70681 0.70864 0.71206 0.71791 0.72124 0.72608 0.72745 0.73200 0.74054 0.74190 0.74859 0.75292 0.75349 0.75640 0.76818 0.76988 0.77389 0.77934 0.78309 0.79130 0.79710 0.80252 0.81450 0.83193 0.84580 0.85887 0.86008 0.89322 0.90869 0.91141 0.92598 0.93291 0.94590 0.95219 0.97014 0.98569 0.99582 1.00179 1.02501 1.03200 1.05747 1.08070 1.08338 1.09745 1.09991 1.11214 1.14143 1.14952 1.19125 1.19404 1.20811 1.21496 1.22552 1.23027 1.23782 1.25311 1.25469 1.25651 1.26146 1.27541 1.27863 1.28310 1.29111 1.30247 1.30725 1.31411 1.33720 1.34249 1.35273 1.36192 1.39768 1.40079 1.40606 1.42124 1.46600 1.49826 1.51412 1.52235 1.53362 1.55811 1.56736 1.59545 1.60353 1.60939 1.62865 1.65739 1.66554 1.67248 1.68148 1.68670 1.69050 1.70312 1.71033 1.72082 1.72503 1.73255 1.73743 1.74318 1.74742 1.75467 1.76088 1.76624 1.77866 1.78915 1.79192 1.79559 1.79690 1.79730 1.80400 1.81478 1.82610 1.83045 1.83177 1.84149 1.84514 1.86393 1.88125 1.89759 1.89875 1.92009 1.93301 1.93613 1.93684 1.94795 1.95445 1.96125 1.97014 1.97801 1.98461 1.98658 2.00029 2.02451 2.04094 2.05299 2.05914 2.07933 2.08347 2.10027 2.11707 2.11996 2.12838 2.13487 2.14971 2.16061 2.16717 2.17092 2.18312 2.18915 2.19978 2.22619 2.22870 2.23880 2.24610 2.24948 2.25893 2.26482 2.28822 2.29297 2.30128 2.30745 2.32179 2.33020 2.33383 2.37234 2.39499 2.42083 2.42321 2.46307 2.46459 2.48238 2.49177 2.51489 2.53617 2.53812 2.54084 2.55338 2.56821 2.58344 2.59224 2.60814 2.66058 2.67024 2.67932 2.69489 2.69751 2.69916 2.70029 2.71851 2.73468 2.76094 2.76655 2.78901 2.79653 2.80804 2.81962 2.83518 2.89434 2.90207 2.90575 2.93127 2.93584 2.95204 2.97460 2.98744 2.99351 3.03860 3.05832 3.07573 3.09851 3.12992 3.16032 3.17486 3.23510 3.30479 3.32041 3.43079 3.45708 3.50949 3.55552 3.63827 3.77384 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 C C C C C H H H H C C C O C C C C C H C H C H H H N C N H C H H H C H H O H -0.031657 -0.040040 -0.016132 0.000122 0.015903 0.003214 0.014517 0.017540 0.030586 0.123282 0.060568 0.173274 -0.201618 -0.075685 0.037078 -0.025971 -0.004605 -0.007118 0.011244 -0.001344 0.008158 0.012040 0.017670 0.017693 0.018904 0.044202 -0.222625 -0.080990 0.173807 -0.045448 0.021110 0.021333 0.026387 0.128111 -0.007063 -0.006634 -0.387611 0.177794 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 12 13 14 15 16 17 18 20 22 26 27 28 30 34 37 C C C C C C C C O C C C C C C C N C N C C O -0.028443 -0.040040 -0.001615 0.017662 0.046489 0.123282 0.060568 0.173274 -0.201618 -0.075685 0.037078 -0.014726 0.003554 0.010552 0.016349 0.030944 0.044202 -0.222625 0.092817 0.023382 0.114414 -0.209817 -0.00000 195.531 -43.540 485.039 -69.669 -13.388 320.573 194.912 -33.006 399.626 -67.396 1.085 310.494 -4.4008 -0.0010 -0.0006 -0.0004 4.5381 7.7464 15.6033 29.3648 43.8864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6077 29.2503 43.7704 43.9185 61.7687 64.8314 72.6283 77.9555 87.8462 123.0660 141.3239 156.6633 166.7116 212.2348 252.5365 271.4114 280.0726 293.9553 333.2244 398.5475 414.0911 418.6891 423.3500 466.9281 481.8038 495.5883 504.4181 512.9596 550.6153 569.5409 588.4437 611.4499 629.5876 657.2217 677.0625 723.0412 739.8172 756.0328 786.8408 795.0060 808.7176 815.2512 844.8004 875.3441 878.7949 913.2866 925.8761 971.2731 985.7434 1006.4080 1009.9873 1028.2166 1035.3816 1048.4071 1053.4323 1057.3331 1057.8254 1095.4880 1103.4141 1123.8771 1138.4902 1142.5420 1164.1615 1172.2240 1184.1983 1211.7271 1240.5617 1266.2686 1273.3970 1281.7247 1308.7674 1313.8064 1357.3465 1359.5322 1371.1877 1375.3835 1411.4609 1421.4826 1435.1096 1455.5695 1474.7187 1486.4212 1501.0795 1526.0966 1528.3744 1656.0770 1679.2830 1681.2128 1688.9276 1714.1221 1807.5737 2370.5315 3023.8211 3063.4686 3073.7911 3167.2588 3180.9452 3228.2768 3231.9568 3236.9606 3238.9885 3243.4575 3246.1993 3254.3105 3255.5384 3259.8558 3634.4275 3766.6477 5.6877 4.7535 4.1885 4.3529 5.7475 4.9268 4.8734 4.6723 1.6926 5.0056 5.6549 7.8491 7.5511 6.1374 6.2335 5.8166 1.1454 7.2948 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