Gaussian 16 GINC-DIZZY GMALLOCI sulfaphenazole opt 6-31G** ES64L-G16RevA.03 26-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 300.2510999999998 -1 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;6;7;2;3;1;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2991,-2.1848,.3841;-.7039,-3.5281,.0135;.2792,-1.9417,1.6917;2.5404,.0561,-.1781;.7244,-1.5721,-.8441;3.8574,.0758,.1164;-5.1073,1.2731,-.1458;2.0779,-1.1978,-.4831;-1.7307,-1.156,.2267;1.7982,1.2227,-.1542;3.1575,-2.0408,-.3809;-2.7515,-1.5475,-.6205;-1.7988,.019,.9529;4.2252,-1.2021,-.0089;-3.8791,-.736,-.7456;-2.9266,.8304,.828;.6989,1.3675,-1.0006;2.1496,2.2552,.7154;-3.9667,.4529,-.0213;-.0489,2.5448,-.9772;1.4016,3.4323,.7389;.3023,3.5772,-.1074;-5.005,2.2769,-.1904;-6.0264,.8566,-.1904;3.1651,-3.117,-.5536;-2.6688,-2.4794,-1.1799;-.9778,.3007,1.6123;5.2537,-1.5168,.1679;-4.6918,-1.0309,-1.4094;-2.9951,1.7594,1.394;.4243,.5608,-1.6802;3.0088,2.1422,1.3766;-.9078,2.658,-1.6387;1.6761,4.2389,1.4186;-.2822,4.497,-.089; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 sulfaphenazole opt 6-31G** 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 1 1 1 1 4 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 2 3 5 9 6 8 10 8 14 19 23 24 11 12 13 17 18 14 25 15 26 16 27 28 19 29 19 30 20 31 21 32 22 33 22 34 35 1.4511 1.4503 1.7121 1.7699 1.3497 1.3708 1.3829 1.45 1.3357 1.4104 1.01 1.01 1.3735 1.3831 1.383 1.3949 1.3949 1.4078 1.09 1.3949 1.09 1.395 1.09 1.09 1.3949 1.09 1.3949 1.09 1.3949 1.09 1.3949 1.09 1.3949 1.09 1.3949 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 6 6 8 1 4 19 19 23 4 4 5 1 1 12 4 4 17 8 8 14 9 9 15 9 9 16 6 6 11 12 12 19 13 13 19 10 10 20 10 10 21 7 7 15 17 17 22 18 18 22 20 20 21 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 5 9 5 9 9 8 10 10 8 14 23 24 24 5 11 11 12 13 13 17 18 18 14 25 25 15 26 26 16 27 27 11 28 28 19 29 29 19 30 30 20 31 31 21 32 32 15 16 16 22 33 33 22 34 34 21 35 35 119.7801 108.3504 106.8422 110.3905 107.7745 102.2229 113.024 120.5058 126.4701 118.1512 103.5485 120.0 120.0002 119.9998 127.3339 106.2392 126.4269 119.1368 119.1424 121.7207 120.0027 119.9997 119.9975 104.486 126.8473 128.6667 119.1359 120.0198 120.8443 119.1428 120.008 120.8491 112.7023 121.3881 125.9096 120.0035 119.997 119.9995 119.9972 120.0051 119.9977 119.9939 120.0035 120.0025 120.0035 119.9998 119.9967 120.0402 119.9598 119.9999 120.0098 119.9954 119.9948 120.0042 119.9969 119.9989 119.991 120.0055 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 9 2 2 3 3 5 5 8 10 6 6 10 10 6 6 8 8 1 1 4 4 23 23 24 24 4 4 5 5 1 1 13 13 1 1 12 12 4 4 18 18 4 4 17 17 8 8 25 25 9 9 26 26 9 9 27 27 12 12 29 29 13 13 30 30 10 10 31 31 10 10 32 32 17 17 33 33 18 18 34 34 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 5 9 9 9 9 9 9 6 6 8 8 8 8 10 10 10 10 8 8 14 14 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 8 8 12 13 12 13 12 13 14 14 5 11 5 11 17 18 17 18 4 11 11 28 15 16 15 16 14 25 14 25 15 26 15 26 16 27 16 27 20 31 20 31 21 32 21 32 6 28 6 28 19 29 19 29 19 30 19 30 7 16 7 16 7 15 7 15 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 35 -119.6834 13.282 127.7229 -23.7118 156.3567 -153.6521 26.4164 90.0005 -89.931 0.0034 -179.9728 -179.9471 -0.0138 0.0275 179.9607 149.9813 -29.9569 -29.9915 150.0703 -96.8227 83.257 0.0085 -179.9913 -139.2003 40.879 40.7995 -139.1212 0.0174 -179.9825 179.9515 -0.0484 -179.9332 0.067 -0.0035 179.9966 179.9467 -0.0531 0.0171 -179.9827 -179.942 0.0578 -0.0039 179.996 179.9547 -0.0451 0.0165 -179.9833 -0.0168 179.983 179.9831 -0.0171 -0.0091 179.9905 179.9907 -0.0097 -0.0179 179.982 179.9818 -0.0182 -179.9127 0.008 0.0877 -179.9916 179.9264 0.0056 -0.0736 -179.9943 -0.0103 179.9896 179.9898 -0.0102 -0.0151 179.9849 179.9848 -0.0152 0.0118 -179.9885 -179.9881 0.0116 0.0009 -179.9988 -179.9991 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 35 1.00e+00 60 F Berny optimization. local minimum Step number 41 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00421 0.00648 0.00871 0.01012 0.01169 0.01630 0.01681 0.02004 0.02043 0.02137 0.02139 0.02152 0.02156 0.02157 0.02158 0.02161 0.02162 0.02164 0.02170 0.02178 0.02182 0.02198 0.02238 0.02247 0.02269 0.02359 0.02741 0.03316 0.04887 0.12856 0.13261 0.14004 0.15853 0.15896 0.15906 0.15979 0.15990 0.15997 0.16000 0.16020 0.16024 0.16052 0.16093 0.16166 0.19780 0.20449 0.21447 0.21913 0.21983 0.22183 0.22990 0.23253 0.23586 0.24111 0.24413 0.24931 0.25132 0.26080 0.27154 0.29225 0.31351 0.33674 0.34336 0.34792 0.34807 0.34813 0.34818 0.34825 0.34839 0.34861 0.34889 0.34906 0.35674 0.36004 0.39283 0.41620 0.42263 0.42512 0.42752 0.44325 0.45039 0.45597 0.46012 0.46029 0.46420 0.46475 0.46564 0.46656 0.46728 0.47434 0.47998 0.48629 0.49581 0.50266 0.54378 0.56693 0.80096 0.95202 -1.01994136e-12 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 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 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 2.82314 2.82313 3.04629 3.37988 2.61674 2.63246 2.67635 2.58618 2.50918 2.62067 1.91091 1.91097 2.64882 2.64272 2.63990 2.65215 2.65413 2.65619 2.03749 2.62560 2.05019 2.62817 2.04959 2.04873 2.66531 2.05328 2.66311 2.05335 2.63732 2.04297 2.63325 2.04603 2.63811 2.05306 2.64041 2.05291 2.05181 1.98579 1.98630 1.86554 1.98311 1.86269 1.75633 1.95608 2.06446 2.26152 2.05087 1.81856 2.02134 2.02115 1.95767 2.09542 1.83545 2.35227 2.09441 2.09919 2.08958 2.12401 2.07504 2.08386 1.84048 2.20141 2.24114 2.09884 2.09089 2.09343 2.09880 2.08660 2.09776 1.97416 2.07967 2.22926 2.10548 2.09336 2.08433 2.10551 2.09305 2.08462 2.09065 2.08462 2.10787 2.09712 2.07623 2.10982 2.10577 2.10797 2.06814 2.11061 2.07777 2.09476 2.10495 2.08145 2.09676 2.07910 2.10217 2.10192 -1.06169 1.24865 -3.05041 -0.61837 2.51934 -2.74916 0.38855 1.46014 -1.68533 0.00634 3.10197 3.12419 -0.00913 0.03512 -3.09820 2.65873 -0.45712 -0.53813 2.62920 -3.00063 0.12971 -0.00094 3.12651 -2.77241 0.42505 -0.42704 2.77042 0.00791 -3.11604 -3.12359 0.03564 -3.13755 0.01205 0.00790 -3.12569 3.13804 -0.00998 -0.00742 3.12774 -3.12796 0.02367 -0.01223 3.13940 3.11890 -0.01724 0.00244 -3.13370 -0.00455 -3.13053 3.11886 -0.00712 -0.00295 -3.13865 3.13062 -0.00508 0.00200 3.13914 -3.13312 0.00402 -3.08942 -0.00244 0.04631 3.13329 3.08983 0.00292 -0.04733 -3.13424 0.01207 -3.14035 -3.13970 -0.00893 0.00777 3.14118 -3.13938 -0.00597 -0.00192 3.13787 -3.13259 0.00720 -0.00804 3.13536 -3.14138 0.00202 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 0.00000 2.82314 2.82313 3.04629 3.37988 2.61674 2.63247 2.67635 2.58618 2.50918 2.62067 1.91091 1.91097 2.64882 2.64272 2.63990 2.65215 2.65413 2.65619 2.03749 2.62560 2.05019 2.62817 2.04959 2.04873 2.66531 2.05328 2.66311 2.05335 2.63732 2.04297 2.63325 2.04603 2.63811 2.05306 2.64041 2.05291 2.05181 1.98579 1.98630 1.86554 1.98311 1.86269 1.75633 1.95608 2.06446 2.26153 2.05087 1.81856 2.02134 2.02115 1.95767 2.09542 1.83545 2.35227 2.09441 2.09919 2.08958 2.12401 2.07504 2.08386 1.84048 2.20141 2.24114 2.09884 2.09089 2.09343 2.09880 2.08660 2.09776 1.97416 2.07967 2.22926 2.10548 2.09336 2.08433 2.10551 2.09305 2.08462 2.09065 2.08462 2.10787 2.09712 2.07623 2.10982 2.10577 2.10797 2.06814 2.11061 2.07777 2.09476 2.10495 2.08145 2.09676 2.07910 2.10217 2.10192 -1.06170 1.24864 -3.05041 -0.61837 2.51934 -2.74916 0.38855 1.46015 -1.68533 0.00634 3.10197 3.12419 -0.00913 0.03512 -3.09820 2.65874 -0.45712 -0.53813 2.62920 -3.00062 0.12972 -0.00094 3.12651 -2.77241 0.42505 -0.42704 2.77042 0.00791 -3.11604 -3.12359 0.03564 -3.13755 0.01205 0.00790 -3.12569 3.13804 -0.00998 -0.00742 3.12774 -3.12796 0.02367 -0.01223 3.13940 3.11890 -0.01724 0.00244 -3.13370 -0.00455 -3.13053 3.11886 -0.00712 -0.00295 -3.13865 3.13062 -0.00508 0.00200 3.13914 -3.13312 0.00402 -3.08942 -0.00244 0.04631 3.13329 3.08983 0.00292 -0.04733 -3.13424 0.01207 -3.14035 -3.13970 -0.00893 0.00777 3.14118 -3.13938 -0.00597 -0.00192 3.13787 -3.13259 0.00720 -0.00804 3.13536 -3.14138 0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000037 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.759857e-12 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 1 1 1 1 4 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 2 3 5 9 6 8 10 8 14 19 23 24 11 12 13 17 18 14 25 15 26 16 27 28 19 29 19 30 20 31 21 32 22 33 22 34 35 1.4939 1.4939 1.612 1.7886 1.3847 1.393 1.4163 1.3685 1.3278 1.3868 1.0112 1.0112 1.4017 1.3985 1.397 1.4035 1.4045 1.4056 1.0782 1.3894 1.0849 1.3908 1.0846 1.0841 1.4104 1.0866 1.4093 1.0866 1.3956 1.0811 1.3935 1.0827 1.396 1.0864 1.3972 1.0864 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 6 6 8 1 4 19 19 23 4 4 5 1 1 12 4 4 17 8 8 14 9 9 15 9 9 16 6 6 11 12 12 19 13 13 19 10 10 20 10 10 21 7 7 15 17 17 22 18 18 22 20 20 21 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 5 9 5 9 9 8 10 10 8 14 23 24 24 5 11 11 12 13 13 17 18 18 14 25 25 15 26 26 16 27 27 11 28 28 19 29 29 19 30 30 20 31 31 21 32 32 15 16 16 22 33 33 22 34 34 21 35 35 113.7771 113.8065 106.8875 113.6237 106.7244 100.6301 112.0753 118.2848 129.5758 117.5064 104.1955 115.8145 115.8032 112.1661 120.0586 105.1638 134.7753 120.0007 120.2749 119.724 121.6966 118.891 119.3962 105.4518 126.1314 128.4079 120.2547 119.7991 119.9446 120.2524 119.5535 120.1931 113.111 119.1562 127.7269 120.6349 119.9408 119.4234 120.6367 119.9229 119.4399 119.7854 119.44 120.772 120.1563 118.9592 120.8837 120.6516 120.7776 118.4956 120.9288 119.0472 120.021 120.6047 119.2582 120.1355 119.1234 120.4455 120.431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 9 2 2 3 3 5 5 8 10 6 6 10 10 6 6 8 8 1 1 4 4 23 23 24 24 4 4 5 5 1 1 13 13 1 1 12 12 4 4 18 18 4 4 17 17 8 8 25 25 9 9 26 26 9 9 27 27 12 12 29 29 13 13 30 30 10 10 31 31 10 10 32 32 17 17 33 33 18 18 34 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 5 9 9 9 9 9 9 6 6 8 8 8 8 10 10 10 10 8 8 14 14 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 8 8 12 13 12 13 12 13 14 14 5 11 5 11 17 18 17 18 4 11 11 28 15 16 15 16 14 25 14 25 15 26 15 26 16 27 16 27 20 31 20 31 21 32 21 32 6 28 6 28 19 29 19 29 19 30 19 30 7 16 7 16 7 15 7 15 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 -60.8305 71.5422 -174.7755 -35.4302 144.3474 -157.5155 22.2621 83.6599 -96.5625 0.3632 177.7297 179.0031 -0.5228 2.012 -177.5139 152.3342 -26.1913 -30.8324 150.6421 -171.9234 7.432 -0.0537 179.1359 -158.8474 24.3534 -24.4675 158.7333 0.4533 -178.536 -178.9686 2.042 -179.7685 0.6902 0.4526 -179.0886 179.7965 -0.572 -0.4253 179.2062 -179.219 1.3563 -0.7008 179.8745 178.7 -0.9878 0.1399 -179.5479 -0.2608 -179.366 178.6975 -0.4078 -0.1692 -179.8316 179.3714 -0.2911 0.1145 179.8593 -179.5146 0.2302 -177.011 -0.1399 2.6533 179.5243 177.0342 0.1673 -2.7117 -179.5787 0.6913 -179.9285 -179.8918 -0.5116 0.445 179.9762 -179.8733 -0.3421 -0.1098 179.7866 -179.4839 0.4124 -0.4605 179.6432 -179.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2510999999998 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-0.006103815 -0.004357248 0.010105199 0.002533529 0.024746683 0.015994439 -0.007494495 0.001332881 0.009786878 -0.007221432 0.001104982 -0.060730702 -0.034272350 -0.004819418 0.005580476 -0.011329233 0.004392351 -0.009756722 0.016636255 0.001357494 0.017638938 -0.005945611 0.001583687 -0.013614294 -0.002158291 -0.006672946 -0.003288189 0.014514997 0.005315297 0.011397617 -0.008066680 0.001722780 0.001481049 -0.012969097 -0.004858005 0.013490468 0.002714278 0.005983375 -0.008991402 0.002111296 -0.012895333 0.004989228 0.007133677 0.008464915 -0.024779999 0.017431913 -0.002920463 0.001023689 0.000061821 0.001086843 0.001061248 0.000850444 -0.000018496 -0.004747385 0.006878867 0.000221327 -0.003727264 -0.004286665 0.005015022 0.003550733 0.004389249 -0.005048078 -0.000498531 0.007549807 0.001379091 -0.000987483 0.003159572 0.002526400 -0.003886398 -0.001177730 -0.002042589 -0.002466790 0.005925360 -0.000015522 0.001826645 0.002068790 0.001419178 -0.001128869 -0.002734166 -0.001268787 0.002798875 0.003232748 0.005318122 -0.003068127 -0.001190274 -0.003284618 0.002630444 -0.000940977 0.001260850 -0.000092331 -0.002457897 -0.001450097 0.001327835 -0.001897949 0.000125062 0.070900403 0.015286662 4 -1347.14864839 PT44105.400S 2018-04-26T16:49:33.000 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 S O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1.084115 -0.587823 -0.606826 -0.403789 -0.804527 -0.366429 -0.715651 0.477265 -0.151156 0.280615 -0.235931 -0.116063 -0.096762 0.066675 -0.120990 -0.120555 -0.083268 -0.114361 0.278976 -0.115784 -0.114698 -0.104262 0.283639 0.283553 0.083581 0.113712 0.112875 0.093919 0.097178 0.097005 0.115620 0.102452 0.096789 0.098810 0.092096 -1.00000 -14.32480 -14.29179 -10.24273 -10.23613 -10.22844 -10.19980 -10.19742 -10.19667 -10.19207 -10.18805 -10.18777 -10.18758 -10.18731 -10.18426 -10.18399 -10.18285 -10.15335 -8.10254 -6.06718 -6.06702 -6.06596 -1.06741 -1.02126 -0.95267 -0.92097 -0.88117 -0.86079 -0.84395 -0.80917 -0.75853 -0.74914 -0.74090 -0.73062 -0.71719 -0.64550 -0.61722 -0.61640 -0.61121 -0.58565 -0.56335 -0.54993 -0.52463 -0.51016 -0.50185 -0.48835 -0.47826 -0.45599 -0.45084 -0.44138 -0.44061 -0.43400 -0.42649 -0.42169 -0.41576 -0.41542 -0.41163 -0.39882 -0.39356 -0.38175 -0.36115 -0.35597 -0.34448 -0.34075 -0.32675 -0.32019 -0.31534 -0.28723 -0.28054 -0.27745 -0.27643 -0.25950 -0.25556 -0.25167 -0.24514 -0.21269 -0.20765 -0.17478 -0.00830 -0.00372 -0.00175 0.00181 0.05412 0.08536 0.08712 0.10071 0.10329 0.11717 0.12989 0.13802 0.14480 0.15360 0.15484 0.15950 0.16564 0.16940 0.17484 0.17925 0.18931 0.19525 0.19998 0.20799 0.21807 0.22096 0.24495 0.24917 0.27302 0.29586 0.30401 0.30824 0.31516 0.32028 0.32936 0.34221 0.34700 0.35567 0.35760 0.38395 0.41419 0.41901 0.43815 0.46154 0.48342 0.49316 0.50446 0.51167 0.52053 0.52953 0.54023 0.54561 0.55143 0.55541 0.56659 0.56903 0.58036 0.58472 0.58748 0.58929 0.59182 0.59352 0.59585 0.59935 0.60527 0.60591 0.61324 0.61794 0.62059 0.62323 0.63575 0.64551 0.65196 0.65763 0.67554 0.67837 0.68727 0.69565 0.71429 0.72793 0.74773 0.77440 0.78159 0.78825 0.79157 0.79983 0.80609 0.81385 0.81807 0.82342 0.82807 0.83172 0.83444 0.83703 0.84056 0.84614 0.85454 0.87369 0.87706 0.88233 0.89751 0.89891 0.90159 0.90711 0.91813 0.93250 0.94653 0.95419 0.95635 0.96695 0.98341 0.99552 0.99779 1.00396 1.02858 1.03868 1.04315 1.05095 1.05788 1.06733 1.07534 1.09527 1.11400 1.12217 1.13860 1.15233 1.16026 1.16196 1.17316 1.18616 1.20051 1.21461 1.22209 1.24868 1.25871 1.26288 1.27972 1.29746 1.30548 1.31625 1.32468 1.34133 1.34458 1.37589 1.39087 1.40095 1.40588 1.40949 1.41448 1.41679 1.41817 1.42574 1.43375 1.44266 1.44936 1.46106 1.49195 1.50587 1.54064 1.55168 1.58184 1.60068 1.64029 1.69378 1.71280 1.74599 1.75080 1.75820 1.76368 1.78026 1.78430 1.79711 1.80733 1.81172 1.81245 1.82934 1.84423 1.85378 1.86427 1.86595 1.86977 1.88505 1.90708 1.91148 1.92711 1.93057 1.93623 1.94585 1.95276 1.95900 1.96611 1.97198 1.97392 1.97667 1.98497 2.00545 2.00850 2.03498 2.04483 2.05290 2.05952 2.07327 2.08497 2.09274 2.11081 2.11420 2.14716 2.15457 2.17483 2.18696 2.20293 2.23882 2.24714 2.26840 2.27168 2.28044 2.29012 2.29229 2.30892 2.32673 2.33321 2.33562 2.35010 2.37032 2.37227 2.37892 2.39321 2.39840 2.40623 2.40724 2.42573 2.43392 2.45576 2.46892 2.47741 2.48105 2.48502 2.48824 2.49906 2.50806 2.52055 2.53094 2.54005 2.54566 2.56436 2.57642 2.59237 2.59914 2.60187 2.60617 2.62319 2.63332 2.65467 2.65644 2.66481 2.69797 2.72082 2.74087 2.74324 2.75279 2.76550 2.76747 2.77702 2.79489 2.82225 2.85821 2.85883 2.86796 2.88182 2.90308 2.95333 2.98949 2.99690 3.06450 3.06695 3.13048 3.14542 3.19299 3.20724 3.24446 3.25186 3.25389 3.26605 3.26937 3.28584 3.33236 3.36104 3.42289 3.43966 3.50577 3.52716 3.55321 3.71221 3.79688 3.86734 3.88166 3.91074 3.98961 4.05003 4.09710 4.13221 4.13299 4.15717 4.16310 4.18011 4.18527 4.20401 4.23538 4.30084 4.38784 4.43437 4.43745 4.44445 4.49473 4.70516 4.80547 4.85986 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 S O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1.091792 -0.637491 -0.621470 -0.449778 -0.704685 -0.372402 -0.670415 0.495302 -0.175675 0.273420 -0.260054 -0.104568 -0.106584 0.073560 -0.126624 -0.127037 -0.098350 -0.108602 0.272857 -0.120727 -0.114952 -0.101323 0.283954 0.284022 0.087240 0.113921 0.115475 0.094420 0.102246 0.101628 0.114727 0.103781 0.098337 0.098818 0.095236 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6285 9.9387 -2.7690 14.1121 -126.8502 -157.6639 -141.0082 -13.6972 7.1038 9.0760 14.9906 -15.8231 0.8325 -13.6972 7.1038 9.0760 -208.9689 134.5174 -36.7052 30.2279 64.1974 -3.7028 -31.7992 22.0790 -27.8590 -3.9026 -5958.9685 -3608.6254 -761.1287 -1159.2581 451.0206 -675.7984 342.7682 286.6092 409.0360 -1659.5738 -1160.5606 -796.9622 194.6961 128.3752 -249.8090 0 -1347.1486484 2.222E-9 7.184E-7 11.1451427,-11.7640999,0.6189572,-10.1835524,5.2815065,6.7477496 C01 [X(C15H13N4O2S1)] -3.9551926 3.7453153 -0.9432237 -0.000000094 -0.000000098 -0.000000784 -0.000000369 -0.000000068 -0.000001313 0.000000393 -0.000000733 -0.000000690 0.000000171 -0.000000147 -0.000001033 0.000000014 -0.000000127 -0.000000651 -0.000000368 -0.000000319 -0.000001334 0.000000063 0.000000516 0.000001744 -0.000000258 -0.000000321 -0.000000995 -0.000000028 -0.000000052 0.000000033 0.000000020 -0.000000141 -0.000000275 -0.000000122 -0.000000396 -0.000001690 -0.000000434 0.000000526 0.000000138 0.000000484 -0.000000298 0.000000370 -0.000000157 -0.000000339 -0.000001916 -0.000000312 0.000000642 0.000000816 0.000000454 -0.000000121 0.000001053 -0.000000188 0.000000204 0.000000192 0.000000211 -0.000000251 -0.000000340 -0.000000012 0.000000277 0.000000889 -0.000000004 0.000000254 0.000000731 0.000000265 -0.000000253 0.000000259 0.000000188 0.000000119 0.000000789 0.000000304 0.000000348 0.000002024 -0.000000255 0.000000853 0.000001851 -0.000000263 -0.000000352 -0.000001905 -0.000000712 0.000000708 -0.000000086 0.000000715 -0.000000671 0.000000260 -0.000000275 -0.000000504 -0.000002369 -0.000000681 0.000001014 0.000000910 0.000000702 -0.000000360 0.000001266 -0.000000261 0.000000361 0.000000128 0.000000283 -0.000000534 -0.000000688 -0.000000141 0.000000505 0.000001131 0.000000447 -0.000000380 0.000000287 0.000000219 0.000000138 0.000001197 300.2510999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;6;7;2;3;1;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3693,-1.953,.6681;-.262,-3.1546,-.213;-.1422,-2.2451,2.1155;2.5935,.3023,-.3054;.4541,-.6759,.1299;3.9388,-.016,-.3852;-6.0017,.0176,.1798;1.8091,-.8098,-.0077;-2.0467,-1.3495,.5218;2.2135,1.6568,-.4689;2.7108,-1.8784,.0917;-2.715,-1.432,-.7038;-2.6962,-.799,1.6293;3.9793,-1.3213,-.1452;-4.0164,-.9605,-.8246;-3.999,-.3261,1.514;.9501,2.0135,-.9653;3.1398,2.6643,-.1533;-4.6823,-.3967,.2836;.6234,3.3608,-1.1256;2.8033,4.0049,-.3299;1.5421,4.3642,-.8124;-6.3069,.6921,.8685;-6.3169,.2539,-.7515;2.4577,-2.9073,.291;-2.217,-1.8728,-1.5609;-2.1798,-.7483,2.5817;4.9354,-1.8322,-.1633;-4.5319,-1.0295,-1.7786;-4.4999,.099,2.3795;.2373,1.2385,-1.2103;4.115,2.3809,.2222;-.3584,3.6234,-1.5098;3.5308,4.7723,-.0808;1.2808,5.4099,-.9434; Gaussian 16 GINC-DIZZY GMALLOCI sulfaphenazole opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) 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 0 300.2510999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;4;5;6;7;2;3;1;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3693,-1.953,.6681;-.262,-3.1546,-.213;-.1422,-2.2451,2.1155;2.5935,.3023,-.3054;.4541,-.6759,.1299;3.9388,-.016,-.3852;-6.0017,.0176,.1798;1.8091,-.8098,-.0077;-2.0467,-1.3495,.5218;2.2135,1.6568,-.4689;2.7108,-1.8784,.0917;-2.715,-1.432,-.7038;-2.6962,-.799,1.6293;3.9793,-1.3213,-.1452;-4.0164,-.9605,-.8246;-3.999,-.3261,1.514;.9501,2.0135,-.9653;3.1398,2.6643,-.1533;-4.6823,-.3967,.2836;.6234,3.3608,-1.1256;2.8033,4.0049,-.3299;1.5421,4.3642,-.8124;-6.3069,.6921,.8685;-6.3169,.2539,-.7515;2.4577,-2.9073,.291;-2.217,-1.8728,-1.5609;-2.1798,-.7483,2.5817;4.9354,-1.8322,-.1633;-4.5319,-1.0295,-1.7786;-4.4999,.099,2.3795;.2373,1.2385,-1.2103;4.115,2.3809,.2222;-.3584,3.6234,-1.5098;3.5308,4.7723,-.0808;1.2808,5.4099,-.9434; sulfaphenazole opt 6-31G** 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 1 1 1 1 4 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 2 3 5 9 6 8 10 8 14 19 23 24 11 12 13 17 18 14 25 15 26 16 27 28 19 29 19 30 20 31 21 32 22 33 22 34 35 1.4939 1.4939 1.612 1.7886 1.3847 1.393 1.4163 1.3685 1.3278 1.3868 1.0112 1.0112 1.4017 1.3985 1.397 1.4035 1.4045 1.4056 1.0782 1.3894 1.0849 1.3908 1.0846 1.0841 1.4104 1.0866 1.4093 1.0866 1.3956 1.0811 1.3935 1.0827 1.396 1.0864 1.3972 1.0864 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 6 6 8 1 4 19 19 23 4 4 5 1 1 12 4 4 17 8 8 14 9 9 15 9 9 16 6 6 11 12 12 19 13 13 19 10 10 20 10 10 21 7 7 15 17 17 22 18 18 22 20 20 21 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 5 9 5 9 9 8 10 10 8 14 23 24 24 5 11 11 12 13 13 17 18 18 14 25 25 15 26 26 16 27 27 11 28 28 19 29 29 19 30 30 20 31 31 21 32 32 15 16 16 22 33 33 22 34 34 21 35 35 113.7771 113.8065 106.8875 113.6237 106.7244 100.6301 112.0753 118.2848 129.5758 117.5064 104.1955 115.8145 115.8032 112.1661 120.0586 105.1638 134.7753 120.0007 120.2749 119.724 121.6966 118.891 119.3962 105.4518 126.1314 128.4079 120.2547 119.7991 119.9446 120.2524 119.5535 120.1931 113.111 119.1562 127.7269 120.6349 119.9408 119.4234 120.6367 119.9229 119.4399 119.7854 119.44 120.772 120.1563 118.9592 120.8837 120.6516 120.7776 118.4956 120.9288 119.0472 120.021 120.6047 119.2582 120.1355 119.1234 120.4455 120.431 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 9 2 2 3 3 5 5 8 10 6 6 10 10 6 6 8 8 1 1 4 4 23 23 24 24 4 4 5 5 1 1 13 13 1 1 12 12 4 4 18 18 4 4 17 17 8 8 25 25 9 9 26 26 9 9 27 27 12 12 29 29 13 13 30 30 10 10 31 31 10 10 32 32 17 17 33 33 18 18 34 34 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 5 9 9 9 9 9 9 6 6 8 8 8 8 10 10 10 10 8 8 14 14 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 8 8 12 13 12 13 12 13 14 14 5 11 5 11 17 18 17 18 4 11 11 28 15 16 15 16 14 25 14 25 15 26 15 26 16 27 16 27 20 31 20 31 21 32 21 32 6 28 6 28 19 29 19 29 19 30 19 30 7 16 7 16 7 15 7 15 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 35 -60.8305 71.5422 -174.7755 -35.4302 144.3474 -157.5155 22.2621 83.6599 -96.5625 0.3632 177.7297 179.0031 -0.5228 2.012 -177.5139 152.3342 -26.1913 -30.8324 150.6421 -171.9234 7.432 -0.0537 179.1359 -158.8474 24.3534 -24.4675 158.7333 0.4533 -178.536 -178.9686 2.042 -179.7685 0.6902 0.4526 -179.0886 179.7965 -0.572 -0.4253 179.2062 -179.219 1.3563 -0.7008 179.8745 178.7 -0.9878 0.1399 -179.5479 -0.2608 -179.366 178.6975 -0.4078 -0.1692 -179.8316 179.3714 -0.2911 0.1145 179.8593 -179.5146 0.2302 -177.011 -0.1399 2.6533 179.5243 177.0342 0.1673 -2.7117 -179.5787 0.6913 -179.9285 -179.8918 -0.5116 0.445 179.9762 -179.8733 -0.3421 -0.1098 179.7866 -179.4839 0.4124 -0.4605 179.6432 -179.9876 0.116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00440 0.00564 0.00659 0.00832 0.01002 0.01114 0.01258 0.01364 0.01600 0.01688 0.01745 0.01782 0.01869 0.01929 0.02172 0.02255 0.02287 0.02327 0.02355 0.02481 0.02685 0.02710 0.02774 0.02797 0.02811 0.02858 0.02891 0.04153 0.05516 0.09686 0.10724 0.11050 0.11177 0.11283 0.11366 0.11569 0.11776 0.12327 0.12530 0.12653 0.13138 0.13743 0.14210 0.14948 0.17096 0.17187 0.17306 0.18085 0.18299 0.19026 0.19282 0.19313 0.19528 0.20136 0.20629 0.21234 0.21406 0.22770 0.25333 0.26047 0.27588 0.29140 0.30339 0.31475 0.32761 0.35171 0.35664 0.35733 0.35795 0.35902 0.36128 0.36399 0.36466 0.36621 0.36639 0.37106 0.37831 0.38094 0.38203 0.41277 0.41589 0.41794 0.43738 0.44750 0.46105 0.46381 0.46812 0.46869 0.47176 0.47694 0.47959 0.50050 0.50838 0.50931 0.51735 0.51967 0.53085 0.55011 Angle between quadratic step and forces= 75.39 degrees. 1 2 0.00001082 0.00000000 0.00000000 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 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 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 2.82314 2.82313 3.04629 3.37988 2.61674 2.63246 2.67635 2.58618 2.50918 2.62067 1.91091 1.91097 2.64882 2.64272 2.63990 2.65215 2.65413 2.65619 2.03749 2.62560 2.05019 2.62817 2.04959 2.04873 2.66531 2.05328 2.66311 2.05335 2.63732 2.04297 2.63325 2.04603 2.63811 2.05306 2.64041 2.05291 2.05181 1.98579 1.98630 1.86554 1.98311 1.86269 1.75633 1.95608 2.06446 2.26152 2.05087 1.81856 2.02134 2.02115 1.95767 2.09542 1.83545 2.35227 2.09441 2.09919 2.08958 2.12401 2.07504 2.08386 1.84048 2.20141 2.24114 2.09884 2.09089 2.09343 2.09880 2.08660 2.09776 1.97416 2.07967 2.22926 2.10548 2.09336 2.08433 2.10551 2.09305 2.08462 2.09065 2.08462 2.10787 2.09712 2.07623 2.10982 2.10577 2.10797 2.06814 2.11061 2.07777 2.09476 2.10495 2.08145 2.09676 2.07910 2.10217 2.10192 -1.06169 1.24865 -3.05041 -0.61837 2.51934 -2.74916 0.38855 1.46014 -1.68533 0.00634 3.10197 3.12419 -0.00913 0.03512 -3.09820 2.65873 -0.45712 -0.53813 2.62920 -3.00063 0.12971 -0.00094 3.12651 -2.77241 0.42505 -0.42704 2.77042 0.00791 -3.11604 -3.12359 0.03564 -3.13755 0.01205 0.00790 -3.12569 3.13804 -0.00998 -0.00742 3.12774 -3.12796 0.02367 -0.01223 3.13940 3.11890 -0.01724 0.00244 -3.13370 -0.00455 -3.13053 3.11886 -0.00712 -0.00295 -3.13865 3.13062 -0.00508 0.00200 3.13914 -3.13312 0.00402 -3.08942 -0.00244 0.04631 3.13329 3.08983 0.00292 -0.04733 -3.13424 0.01207 -3.14035 -3.13970 -0.00893 0.00777 3.14118 -3.13938 -0.00597 -0.00192 3.13787 -3.13259 0.00720 -0.00804 3.13536 -3.14138 0.00202 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.82314 2.82313 3.04629 3.37988 2.61674 2.63247 2.67635 2.58618 2.50918 2.62067 1.91091 1.91097 2.64882 2.64272 2.63990 2.65215 2.65413 2.65619 2.03749 2.62560 2.05019 2.62817 2.04959 2.04873 2.66531 2.05328 2.66311 2.05335 2.63732 2.04297 2.63325 2.04603 2.63811 2.05306 2.64041 2.05291 2.05181 1.98579 1.98630 1.86554 1.98311 1.86269 1.75633 1.95608 2.06446 2.26153 2.05087 1.81856 2.02134 2.02115 1.95767 2.09542 1.83545 2.35227 2.09441 2.09919 2.08958 2.12401 2.07504 2.08386 1.84048 2.20141 2.24114 2.09884 2.09089 2.09343 2.09880 2.08660 2.09776 1.97416 2.07967 2.22926 2.10548 2.09336 2.08433 2.10551 2.09305 2.08462 2.09065 2.08462 2.10787 2.09712 2.07623 2.10982 2.10577 2.10797 2.06814 2.11061 2.07777 2.09476 2.10495 2.08145 2.09676 2.07910 2.10217 2.10192 -1.06169 1.24865 -3.05041 -0.61837 2.51935 -2.74916 0.38856 1.46015 -1.68533 0.00634 3.10197 3.12419 -0.00913 0.03512 -3.09820 2.65874 -0.45712 -0.53812 2.62920 -3.00062 0.12972 -0.00094 3.12651 -2.77241 0.42505 -0.42704 2.77042 0.00791 -3.11604 -3.12359 0.03564 -3.13755 0.01205 0.00790 -3.12569 3.13804 -0.00999 -0.00742 3.12774 -3.12796 0.02367 -0.01223 3.13940 3.11890 -0.01724 0.00244 -3.13370 -0.00455 -3.13053 3.11886 -0.00712 -0.00295 -3.13865 3.13062 -0.00508 0.00200 3.13914 -3.13312 0.00402 -3.08942 -0.00244 0.04631 3.13329 3.08983 0.00292 -0.04733 -3.13424 0.01207 -3.14034 -3.13970 -0.00893 0.00777 3.14118 -3.13938 -0.00597 -0.00192 3.13787 -3.13259 0.00720 -0.00804 3.13536 -3.14138 0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000050 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.682567e-12 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 1 1 1 1 4 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 20 20 21 21 22 2 3 5 9 6 8 10 8 14 19 23 24 11 12 13 17 18 14 25 15 26 16 27 28 19 29 19 30 20 31 21 32 22 33 22 34 35 1.4939 1.4939 1.612 1.7886 1.3847 1.393 1.4163 1.3685 1.3278 1.3868 1.0112 1.0112 1.4017 1.3985 1.397 1.4035 1.4045 1.4056 1.0782 1.3894 1.0849 1.3908 1.0846 1.0841 1.4104 1.0866 1.4093 1.0866 1.3956 1.0811 1.3935 1.0827 1.396 1.0864 1.3972 1.0864 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 6 6 8 1 4 19 19 23 4 4 5 1 1 12 4 4 17 8 8 14 9 9 15 9 9 16 6 6 11 12 12 19 13 13 19 10 10 20 10 10 21 7 7 15 17 17 22 18 18 22 20 20 21 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 5 9 5 9 9 8 10 10 8 14 23 24 24 5 11 11 12 13 13 17 18 18 14 25 25 15 26 26 16 27 27 11 28 28 19 29 29 19 30 30 20 31 31 21 32 32 15 16 16 22 33 33 22 34 34 21 35 35 113.7771 113.8065 106.8875 113.6237 106.7244 100.6301 112.0753 118.2848 129.5758 117.5064 104.1955 115.8145 115.8032 112.1661 120.0586 105.1638 134.7753 120.0007 120.2749 119.724 121.6966 118.891 119.3962 105.4518 126.1314 128.4079 120.2547 119.7991 119.9446 120.2524 119.5535 120.1931 113.111 119.1562 127.7269 120.6349 119.9408 119.4234 120.6367 119.9229 119.4399 119.7854 119.44 120.772 120.1563 118.9592 120.8837 120.6516 120.7776 118.4956 120.9288 119.0472 120.021 120.6047 119.2582 120.1355 119.1234 120.4455 120.431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 9 2 2 3 3 5 5 8 10 6 6 10 10 6 6 8 8 1 1 4 4 23 23 24 24 4 4 5 5 1 1 13 13 1 1 12 12 4 4 18 18 4 4 17 17 8 8 25 25 9 9 26 26 9 9 27 27 12 12 29 29 13 13 30 30 10 10 31 31 10 10 32 32 17 17 33 33 18 18 34 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 5 9 9 9 9 9 9 6 6 8 8 8 8 10 10 10 10 8 8 14 14 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 8 8 12 13 12 13 12 13 14 14 5 11 5 11 17 18 17 18 4 11 11 28 15 16 15 16 14 25 14 25 15 26 15 26 16 27 16 27 20 31 20 31 21 32 21 32 6 28 6 28 19 29 19 29 19 30 19 30 7 16 7 16 7 15 7 15 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 -60.8305 71.5422 -174.7755 -35.4302 144.3474 -157.5155 22.2621 83.6599 -96.5625 0.3632 177.7297 179.0031 -0.5228 2.012 -177.5139 152.3342 -26.1913 -30.8324 150.6421 -171.9234 7.432 -0.0537 179.1359 -158.8474 24.3534 -24.4675 158.7333 0.4533 -178.536 -178.9686 2.042 -179.7685 0.6902 0.4526 -179.0886 179.7965 -0.572 -0.4253 179.2062 -179.219 1.3563 -0.7008 179.8745 178.7 -0.9878 0.1399 -179.5479 -0.2608 -179.366 178.6975 -0.4078 -0.1692 -179.8316 179.3714 -0.2911 0.1145 179.8593 -179.5146 0.2302 -177.011 -0.1399 2.6533 179.5243 177.0342 0.1673 -2.7117 -179.5787 0.6913 -179.9285 -179.8918 -0.5116 0.445 179.9762 -179.8733 -0.3421 -0.1098 179.7866 -179.4839 0.4124 -0.4605 179.6432 -179.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 35 35 35 1.00e+00 60 F 0.000000 1.493939 0.000000 1.493938 2.502675 0.000000 3.848677 4.484789 4.453558 0.000000 1.612027 2.602821 2.600116 2.392343 0.000000 4.839531 5.246694 5.279863 1.384721 3.583796 0.000000 5.987100 6.569717 6.572690 8.613624 6.493186 9.956608 0.000000 2.551343 3.135348 3.221189 1.393040 1.368548 2.303894 7.856802 0.000000 1.788555 2.642570 2.639812 4.994386 2.619402 6.198899 4.198644 3.929234 0.000000 4.581953 5.417019 5.239604 1.416261 2.982538 2.404542 8.402269 2.541699 5.307411 0.000000 3.134465 3.249511 3.517104 2.219648 2.557320 2.281203 8.916844 1.401695 4.806016 3.613738 0.000000 2.766934 3.037386 3.902427 5.598854 3.363085 6.810277 3.699221 4.619512 1.398468 5.821208 5.501956 0.000000 2.769433 3.855912 2.974908 5.739055 3.491112 6.978110 3.700635 4.793530 1.396973 5.876962 5.724032 2.417550 0.000000 4.468930 4.621160 4.790769 2.140627 3.594343 1.327798 10.075704 2.233897 6.062854 3.477357 1.405597 6.718554 6.927059 0.000000 4.063786 4.391327 5.030267 6.749447 4.580137 8.023092 2.430403 5.884465 2.417468 6.766718 6.851058 1.389409 2.791212 8.032657 0.000000 4.066518 4.994781 4.349569 6.867730 4.676342 8.167673 2.430910 6.023597 2.417320 6.816058 7.032305 2.791093 1.390767 8.209549 2.423193 0.000000 4.487963 5.361457 5.368437 2.462560 2.945902 3.658851 7.322822 3.102520 4.743664 1.403457 4.400414 5.037201 5.285647 4.579221 5.790593 6.009525 0.000000 5.857297 6.740651 6.326259 2.429099 4.295353 2.806422 9.522819 3.723042 6.592883 1.404504 4.569465 7.166718 7.016501 4.073050 8.049903 7.917363 2.424334 0.000000 4.601278 5.233700 5.233060 7.333037 5.146342 8.655397 1.386798 6.511126 2.812729 7.234366 7.542560 2.432464 2.432650 8.721424 1.410420 1.409256 6.252515 8.411124 0.000000 5.695555 6.638398 6.520549 3.729413 4.230857 4.789858 7.534858 4.477668 5.659579 2.421442 5.769586 5.856115 5.992826 5.843424 6.347592 6.475147 1.395612 2.786193 6.652533 0.000000 6.823326 7.789048 7.329308 3.708618 5.257372 4.178527 9.679199 4.926796 7.274433 2.425015 5.899109 7.755732 7.560455 5.457628 8.450303 8.272131 2.793461 1.393454 8.705481 2.408289 0.000000 6.763986 7.755438 7.422382 4.226224 5.241546 5.011194 8.762828 5.242927 6.877916 2.810415 6.415005 7.192390 7.112219 6.221685 7.697336 7.623270 2.428864 2.424144 7.912733 1.396027 1.397243 0.000000 6.503204 7.246232 6.941583 8.985954 6.937488 10.346370 1.011211 8.300232 4.736929 8.678526 9.409026 4.459332 3.979932 10.530356 3.293053 2.603859 7.600911 9.704341 2.041343 7.689471 9.767608 8.827036 0.000000 6.500739 6.969213 7.252019 8.921721 6.891199 10.265792 1.011243 8.229071 4.735797 8.649644 9.314344 3.977193 4.459501 10.433689 2.602392 3.292741 7.480127 9.777411 2.041247 7.613215 9.870448 8.869190 1.678328 0.000000 3.007466 2.777041 3.244496 3.267391 3.003216 3.318238 8.951454 2.215739 4.771661 4.633390 1.078194 5.470199 5.726956 2.240812 6.851879 7.060206 5.297661 5.630772 7.568528 6.682874 6.948663 7.411471 9.492488 9.384752 0.000000 2.896378 2.698531 4.237862 5.426662 3.380312 6.536357 4.574679 4.444373 2.154237 5.768912 5.197522 1.084912 3.400068 6.379910 2.147639 3.875957 5.048679 7.159768 3.414496 5.970611 7.827275 7.320598 5.404487 4.689058 5.133466 0.000000 2.896722 4.156774 2.570876 5.676550 3.599187 6.839253 4.578577 4.756095 2.150009 5.864432 5.603123 3.398362 1.084597 6.760104 3.875757 2.151233 5.477692 6.886516 3.415864 6.203807 7.476709 7.177007 4.695033 5.406608 5.604878 4.292767 0.000000 5.370813 5.363261 5.580798 3.171861 4.637301 2.083522 11.097729 3.292855 7.032139 4.435667 2.239637 7.679926 7.907046 1.084142 9.018405 9.214340 5.595943 4.841749 9.734508 6.818106 6.216549 7.094379 11.568314 11.459153 2.738853 7.287790 7.702926 0.000000 4.915875 5.019831 5.992530 7.396980 5.350483 8.644129 2.663113 6.587323 3.401568 7.377819 7.528240 2.148956 3.877749 8.671440 1.086551 3.408832 6.322532 8.668387 2.162310 6.802842 9.013820 8.180420 3.622455 2.426618 7.527473 2.473264 4.962275 9.637556 0.000000 4.919446 5.938553 4.955162 7.587237 5.495767 8.880758 2.664740 6.806509 3.401114 7.457204 7.819073 3.877668 2.150017 8.960390 3.409167 1.086586 6.675024 8.447557 2.161470 7.012415 8.713984 8.055174 2.429032 3.623405 7.861757 4.962512 2.478261 9.960892 4.308633 0.000000 3.752609 4.532552 4.831220 2.692008 2.346952 3.994408 6.507622 2.848209 3.861988 2.151735 4.186658 4.013060 4.562976 4.657213 4.804019 5.274114 1.081093 3.402126 5.395279 2.158785 3.874541 3.410346 6.888201 6.643663 4.936771 3.978327 4.916245 5.709393 5.311546 6.052001 0.000000 6.252242 7.070380 6.565727 2.629405 4.770177 2.478910 10.389200 3.943382 7.209158 2.148834 4.486694 7.876862 7.647503 3.722848 8.853255 8.650620 3.400172 1.082714 9.225636 3.868848 2.159356 3.409276 10.577618 10.690989 5.542275 7.833763 7.415084 4.309496 9.508035 9.169395 4.288738 0.000000 5.986577 6.901664 6.901343 4.603648 4.672539 5.742396 6.906847 5.158213 5.630974 3.400787 6.500284 5.635642 5.905703 6.717699 5.904459 6.164081 2.144862 3.872591 6.170462 1.086434 3.396087 2.155664 7.045140 6.887163 7.336408 5.802198 6.258561 7.720110 6.256248 6.685834 2.476323 4.955213 0.000000 7.810272 8.788567 8.219370 4.572663 6.260404 4.815213 10.655711 5.841952 8.303456 3.404671 6.703213 8.825596 8.528711 6.110361 9.506709 9.232219 3.879782 2.145133 9.711179 3.396591 1.086355 2.157909 10.692478 10.855551 7.763088 8.909822 8.377096 6.752648 10.077215 9.611689 4.960846 2.480235 4.299686 0.000000 7.715636 8.732962 8.365426 5.311967 6.234722 6.067608 9.130951 6.311753 7.675181 3.896186 7.498954 7.926853 7.809348 7.295693 8.285872 8.174129 3.412467 3.408531 8.413179 2.159614 2.160556 1.085773 9.116684 9.184034 8.490217 8.102664 7.894622 8.149315 8.714987 8.524324 4.308138 4.308767 2.489785 2.492591 0.000000 0.3834705 0.1732839 0.1293082 1 -1347.14864839 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.60D-14 1.00D-09 XBig12= 3.25D+02 8.65D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.60D-14 1.00D-09 XBig12= 5.18D+01 8.73D-01. 105 vectors produced by pass 2 Test12= 2.60D-14 1.00D-09 XBig12= 4.12D-01 6.06D-02. 105 vectors produced by pass 3 Test12= 2.60D-14 1.00D-09 XBig12= 3.61D-03 5.75D-03. 105 vectors produced by pass 4 Test12= 2.60D-14 1.00D-09 XBig12= 7.36D-06 2.97D-04. 95 vectors produced by pass 5 Test12= 2.60D-14 1.00D-09 XBig12= 8.92D-09 8.14D-06. 24 vectors produced by pass 6 Test12= 2.60D-14 1.00D-09 XBig12= 9.49D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 2.60D-14 1.00D-09 XBig12= 8.48D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 647 with 108 vectors. Isotropic polarizability for W= 0.000000 279.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8245.500S 2018-04-26T16:58:10.000 -14.32480 -14.29179 -10.24273 -10.23613 -10.22844 -10.19980 -10.19742 -10.19667 -10.19207 -10.18805 -10.18777 -10.18758 -10.18731 -10.18426 -10.18399 -10.18285 -10.15335 -8.10254 -6.06718 -6.06702 -6.06596 -1.06741 -1.02126 -0.95267 -0.92097 -0.88117 -0.86079 -0.84395 -0.80917 -0.75853 -0.74914 -0.74090 -0.73062 -0.71719 -0.64550 -0.61722 -0.61640 -0.61121 -0.58565 -0.56335 -0.54993 -0.52463 -0.51016 -0.50185 -0.48835 -0.47826 -0.45599 -0.45084 -0.44138 -0.44061 -0.43400 -0.42649 -0.42169 -0.41576 -0.41542 -0.41163 -0.39882 -0.39356 -0.38175 -0.36115 -0.35597 -0.34448 -0.34075 -0.32675 -0.32019 -0.31534 -0.28723 -0.28054 -0.27745 -0.27643 -0.25950 -0.25556 -0.25167 -0.24514 -0.21269 -0.20765 -0.17478 -0.00830 -0.00372 -0.00175 0.00181 0.05412 0.08536 0.08712 0.10071 0.10329 0.11717 0.12989 0.13802 0.14480 0.15360 0.15484 0.15950 0.16564 0.16940 0.17484 0.17925 0.18931 0.19525 0.19998 0.20799 0.21807 0.22096 0.24495 0.24917 0.27302 0.29586 0.30401 0.30824 0.31516 0.32028 0.32936 0.34221 0.34700 0.35567 0.35760 0.38395 0.41419 0.41901 0.43815 0.46154 0.48342 0.49316 0.50446 0.51167 0.52053 0.52953 0.54023 0.54561 0.55143 0.55541 0.56659 0.56903 0.58036 0.58472 0.58748 0.58929 0.59182 0.59352 0.59585 0.59935 0.60527 0.60591 0.61324 0.61794 0.62059 0.62323 0.63575 0.64551 0.65196 0.65763 0.67554 0.67837 0.68727 0.69565 0.71429 0.72793 0.74773 0.77440 0.78159 0.78825 0.79157 0.79983 0.80609 0.81385 0.81807 0.82342 0.82807 0.83172 0.83444 0.83703 0.84056 0.84614 0.85454 0.87369 0.87706 0.88233 0.89751 0.89891 0.90159 0.90711 0.91813 0.93250 0.94653 0.95419 0.95635 0.96695 0.98341 0.99552 0.99779 1.00396 1.02858 1.03868 1.04315 1.05095 1.05788 1.06733 1.07534 1.09527 1.11400 1.12217 1.13860 1.15233 1.16026 1.16196 1.17316 1.18616 1.20051 1.21461 1.22209 1.24868 1.25871 1.26288 1.27972 1.29746 1.30548 1.31625 1.32468 1.34133 1.34458 1.37589 1.39087 1.40095 1.40588 1.40949 1.41448 1.41679 1.41817 1.42574 1.43375 1.44266 1.44936 1.46106 1.49195 1.50587 1.54064 1.55168 1.58184 1.60068 1.64029 1.69378 1.71280 1.74599 1.75080 1.75821 1.76368 1.78026 1.78430 1.79711 1.80733 1.81172 1.81245 1.82934 1.84423 1.85378 1.86427 1.86595 1.86977 1.88505 1.90708 1.91148 1.92711 1.93057 1.93623 1.94585 1.95276 1.95900 1.96611 1.97198 1.97392 1.97667 1.98497 2.00545 2.00850 2.03498 2.04483 2.05290 2.05952 2.07327 2.08497 2.09274 2.11081 2.11420 2.14716 2.15457 2.17483 2.18696 2.20293 2.23882 2.24714 2.26840 2.27168 2.28044 2.29012 2.29229 2.30892 2.32673 2.33321 2.33562 2.35010 2.37032 2.37227 2.37892 2.39321 2.39840 2.40623 2.40724 2.42573 2.43392 2.45576 2.46892 2.47741 2.48105 2.48502 2.48824 2.49906 2.50806 2.52055 2.53094 2.54005 2.54566 2.56436 2.57642 2.59237 2.59914 2.60187 2.60617 2.62319 2.63332 2.65467 2.65644 2.66481 2.69797 2.72082 2.74087 2.74324 2.75279 2.76550 2.76747 2.77702 2.79489 2.82225 2.85821 2.85883 2.86796 2.88182 2.90308 2.95333 2.98949 2.99690 3.06450 3.06695 3.13048 3.14542 3.19299 3.20724 3.24446 3.25186 3.25389 3.26605 3.26937 3.28584 3.33236 3.36104 3.42289 3.43966 3.50577 3.52716 3.55321 3.71221 3.79688 3.86734 3.88166 3.91074 3.98961 4.05003 4.09710 4.13221 4.13299 4.15717 4.16310 4.18011 4.18527 4.20401 4.23538 4.30084 4.38784 4.43437 4.43745 4.44445 4.49473 4.70516 4.80547 4.85986 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 S O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1.091792 -0.637490 -0.621470 -0.449777 -0.704685 -0.372401 -0.670415 0.495302 -0.175675 0.273420 -0.260054 -0.104569 -0.106584 0.073560 -0.126625 -0.127036 -0.098350 -0.108602 0.272857 -0.120727 -0.114952 -0.101323 0.283954 0.284022 0.087240 0.113921 0.115474 0.094420 0.102246 0.101628 0.114727 0.103781 0.098337 0.098818 0.095236 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N N N C C C C C C C C C C C C C C C 1.091792 -0.637490 -0.621470 -0.449777 -0.704685 -0.372401 -0.102438 0.495302 -0.175675 0.273420 -0.172814 0.009352 0.008891 0.167980 -0.024379 -0.025408 0.016377 -0.004821 0.272857 -0.022391 -0.016134 -0.006087 -1.00000 363.085 -32.049 293.289 18.372 -8.038 183.318 408.828 -38.477 341.390 27.171 -2.117 239.201 -8.9173 -0.0021 0.0017 0.0021 2.3773 6.8625 19.4812 23.3336 31.7216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6255 22.0799 31.5742 40.6291 63.5480 88.2001 108.9705 155.7810 162.4409 187.2014 223.5007 254.4635 270.0138 313.2910 338.7699 351.0112 355.7282 375.7739 410.5928 419.0859 422.2774 477.1103 487.8638 507.3296 525.5334 530.7591 553.7429 595.7298 628.1686 641.4778 648.0295 663.2466 691.3023 698.9829 709.3973 721.6253 738.2431 752.4138 774.2577 827.9938 834.9190 842.8462 853.9612 883.0160 903.1374 922.6336 930.1389 955.3862 967.0254 978.6230 996.6466 1013.5368 1021.3679 1037.0126 1050.0859 1065.6271 1080.2424 1085.9378 1095.9555 1126.6788 1137.4658 1150.1168 1178.9759 1182.4298 1196.5385 1202.6196 1252.2366 1269.3101 1324.7816 1327.4814 1344.0713 1358.1376 1371.3592 1383.5741 1398.3117 1469.7558 1491.4727 1521.5566 1536.7395 1541.5460 1564.5985 1622.0637 1636.0542 1648.6346 1653.0340 1664.1122 3180.7669 3184.5125 3185.5532 3188.3570 3204.4239 3212.0711 3217.2537 3221.4148 3235.2196 3252.1108 3286.8396 3572.2005 3678.1353 4.0187 5.6896 6.0528 4.6352 7.7400 5.5639 5.1259 6.1975 7.0672 6.5952 5.9053 6.1545 7.8709 6.0629 5.2975 1.6911 1.9688 6.8475 3.6556 3.1599 3.1042 5.3494 6.7044 3.1487 5.4988 2.5521 2.3595 4.4610 6.3109 5.9975 6.9715 6.8246 5.9015 2.7247 2.2948 4.2375 1.7407 6.7666 1.6860 1.2750 1.9647 3.5079 1.2457 1.2942 9.1705 1.4245 4.8027 1.2677 1.3061 1.3334 1.2374 6.0508 3.6958 4.8426 5.1167 1.9508 2.1404 1.4477 1.7274 3.1698 2.5013 1.2322 1.0904 11.1828 1.1350 1.2059 1.8892 4.9958 2.6434 1.6055 2.2232 2.7136 4.4230 3.9059 5.1270 2.8999 2.4997 5.4109 2.4174 2.5577 5.1967 6.4138 6.2007 2.6295 5.7244 1.5033 1.0856 1.0896 1.0890 1.0907 1.0964 1.0930 1.0925 1.0939 1.0923 1.0924 1.0980 1.0481 1.0995 0.0008 0.0016 0.0036 0.0045 0.0184 0.0255 0.0359 0.0886 0.1099 0.1362 0.1738 0.2348 0.3381 0.3506 0.3582 0.1228 0.1468 0.5697 0.3631 0.3270 0.3261 0.7175 0.9402 0.4775 0.8948 0.4236 0.4263 0.9328 1.4672 1.4541 1.7249 1.7688 1.6617 0.7843 0.6804 1.3001 0.5590 2.2570 0.5955 0.5150 0.8069 1.4682 0.5352 0.5945 4.4071 0.7144 2.4481 0.6818 0.7196 0.7524 0.7242 3.6622 2.2716 3.0683 3.3242 1.3052 1.4716 1.0059 1.2224 2.3707 1.9067 0.9604 0.8930 9.2119 0.9574 1.0276 1.7454 4.7423 2.7334 1.6670 2.3664 2.9491 4.9008 4.4053 5.9063 3.6909 3.2761 7.3807 3.3635 3.5810 7.4952 9.9427 9.7788 4.2109 9.2160 2.4529 6.4713 6.5101 6.5107 6.5324 6.6334 6.6440 6.6627 6.6886 6.7362 6.8069 6.9887 7.8799 8.7640 1.3527 1.1344 2.4792 0.1526 1.1386 2.5570 3.0418 5.6066 1.0810 5.5888 4.0982 2.8929 18.7936 1.0612 10.8486 29.7540 22.0347 24.8920 4.6191 0.4560 3.0198 4.5341 20.4135 182.8704 153.9971 392.0171 253.7490 62.8940 0.8871 15.8903 0.4087 103.1201 114.8131 23.6798 16.3301 43.8649 51.8303 19.8939 79.6117 3.2954 39.5799 22.2219 0.0784 9.3265 464.4745 13.4640 110.3732 2.0600 0.6623 2.9132 1.3173 2.4062 25.6975 6.1900 410.5918 38.2179 271.2186 6.9327 25.9398 208.6185 162.7546 53.9266 1.8426 298.1978 0.0891 13.0637 21.0710 94.3377 126.1902 32.4480 41.4913 10.1989 12.1604 170.0542 212.2483 4.9995 171.4688 709.1331 198.7258 88.3682 291.7674 13.7453 24.1738 68.0184 116.0042 290.4949 1.3577 21.0291 23.6748 36.3612 48.0226 9.6032 5.2740 41.4271 3.5727 2.3221 2.7638 55.3404 30.9893 -0.00 -0.02 -0.02 -0.01 0.01 -0.06 -0.00 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