Gaussian 16 GINC-IRENE5088 PENASFRA tbu_nmeimidazole ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 182.95279999999997 0 1 AuxInfo=1/0/N:15,19,23,27,31,35,7,1,11,3,13,14,6,5,4/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3,14.2/rA:38nC3HC3NN2BCHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s13;s15;s15;s15;s13;s19;s19;s19;s13;s23;s23;s23;s14;s27;s27;s27;s14;s31;s31;s31;s14;s35;s35;s35;/rC:2.7384,1.6294,1.0478;2.8967,2.2201,1.9368;3.1873,.3673,.7079;1.9875,2.0893,.0072;2.697,.0514,-.5719;4.0603,-.5323,1.5642;1.2945,3.3612,-.1204;1.6734,3.9119,-.9815;.223,3.1968,-.2359;1.4733,3.9407,.783;2.0189,1.0822,-.9117;1.5118,1.1491,-1.8516;5.7057,-.4855,1.4498;3.3294,-1.5671,2.6213;6.2044,.9295,1.7972;7.1498,.8625,2.2939;6.3133,1.4998,.8984;5.4967,1.4092,2.4405;6.1307,-.8414,.013;7.0914,-1.3122,.0315;5.4139,-1.5102,-.4157;6.1822,.0511,-.575;6.3177,-1.5011,2.4326;6.0223,-1.254,3.4308;5.9713,-2.4843,2.1911;7.3847,-1.4707,2.3585;4.4029,-2.3726,3.3764;4.9874,-2.9321,2.6761;5.0385,-1.7018,3.9158;3.9289,-3.0437,4.0619;2.4882,-.762,3.6291;1.4611,-.7782,3.3299;2.5833,-1.1978,4.6017;2.8359,.2496,3.6561;2.4147,-2.5326,1.8449;2.4289,-3.4934,2.3155;1.4148,-2.1517,1.8417;2.7649,-2.6235,.8379; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_nmeimidazole.log nprocshared=128 mem=30GB chk=tbu_nmeimidazole.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 tbu_nmeimidazole 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 1 1 1 3 3 4 4 5 6 6 7 7 7 11 13 13 13 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 5 6 7 11 11 13 14 8 9 10 12 15 19 23 27 31 35 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 1.079 1.382 1.3632 1.4065 1.5182 1.4541 1.3637 1.2798 1.65 1.65 1.0901 1.0902 1.0881 1.07 1.54 1.54 1.54 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 6 6 6 15 15 19 6 6 6 27 27 31 13 13 13 16 16 17 13 13 13 20 20 21 13 13 13 24 24 25 14 14 14 28 28 29 14 14 14 32 32 33 14 14 14 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 15 19 23 19 23 23 27 31 35 31 35 35 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 130.9128 121.6704 107.4168 108.4024 126.1025 125.4951 128.658 104.627 126.7147 104.2061 121.1695 118.5684 120.262 110.2141 110.2291 108.3409 109.5226 109.2504 109.2575 115.3476 122.3262 122.3262 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 3 3 3 14 14 14 3 3 3 13 13 13 6 6 6 19 19 19 23 23 23 6 6 6 15 15 15 23 23 23 6 6 6 15 15 15 19 19 19 6 6 6 31 31 31 35 35 35 6 6 6 27 27 27 35 35 35 6 6 6 27 27 27 31 31 31 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 15 19 23 15 19 23 27 31 35 27 31 35 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 -179.9924 0.0445 0.0021 -179.961 -0.1514 179.9957 179.8535 0.0006 -0.0041 179.9593 -90.8348 89.1563 89.2082 -90.8007 119.9739 -119.0147 0.4883 -60.2036 60.8078 -179.6892 -0.0035 179.9965 -179.8602 0.1398 0.0047 -179.9953 59.9837 -60.0163 179.9837 -120.0073 119.9927 -0.0073 -179.9865 -59.9865 60.0135 0.0047 120.0047 -119.9953 145.8898 -94.1102 25.8898 -94.1102 25.8898 145.8898 25.8898 145.8898 -94.1102 -150.0926 -30.0926 89.9074 89.9074 -150.0926 -30.0926 -30.0926 89.9074 -150.0926 -59.9908 60.0093 -179.9907 60.0092 -179.9908 -59.9908 -179.9907 -59.9907 60.0093 -59.9992 60.0008 -179.9992 -179.9992 -59.9991 60.0008 60.0008 -179.9992 -59.9992 99.3582 -140.6418 -20.6418 -140.6418 -20.6418 99.3582 -20.6418 99.3582 -140.6418 144.9834 -95.0166 24.9834 24.9834 144.9834 -95.0166 -95.0166 24.9834 144.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 66 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00133 0.00243 0.00252 0.00334 0.00429 0.00524 0.00563 0.00631 0.01170 0.01335 0.01893 0.02461 0.02559 0.03041 0.03172 0.04048 0.04384 0.04749 0.05015 0.05168 0.05222 0.05234 0.05297 0.05330 0.05415 0.05479 0.05562 0.05608 0.05627 0.05663 0.05806 0.06075 0.06425 0.06644 0.07617 0.07800 0.12440 0.13170 0.13425 0.14430 0.14766 0.15414 0.15513 0.15757 0.15802 0.15926 0.15967 0.16010 0.16027 0.16043 0.16064 0.16132 0.16142 0.16200 0.16233 0.16267 0.16329 0.16435 0.16548 0.16819 0.17042 0.17457 0.17776 0.19565 0.21488 0.22595 0.24509 0.25106 0.27327 0.28169 0.28338 0.28908 0.29246 0.29935 0.30783 0.34267 0.34839 0.34950 0.35117 0.36235 0.36514 0.36897 0.37076 0.37172 0.37204 0.37232 0.37244 0.37248 0.37263 0.37269 0.37301 0.37318 0.37351 0.37375 0.37472 0.37692 0.37980 0.38125 0.38239 0.39379 0.41785 0.45202 0.49693 0.50800 0.53795 0.63494 0.67520 -4.48832012e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.03534 2.60743 2.58043 2.63689 2.96957 2.74076 2.57073 2.46485 3.05090 3.05015 2.05889 2.06221 2.06169 2.04311 2.91464 2.91012 2.92703 2.92937 2.90688 2.91975 2.07279 2.06995 2.05622 2.07221 2.06435 2.06682 2.06172 2.06994 2.07237 2.06149 2.06793 2.07381 2.06660 2.07280 2.06352 2.07315 2.07116 2.05959 2.30201 2.10440 1.87652 1.87751 2.23061 2.16954 2.21197 1.85490 2.21631 1.85683 2.08766 2.02247 2.17056 1.89956 1.92861 1.92612 1.89980 1.89913 1.91014 1.95870 2.12353 2.20094 1.98848 2.00852 1.84063 1.85812 1.90693 1.85550 1.85626 2.05605 1.92256 1.87866 1.88962 1.85529 1.91140 1.94490 1.97373 1.87224 1.87409 1.88342 1.91162 1.96239 1.95227 1.88356 1.86207 1.88801 1.96902 1.94553 1.91030 1.88207 1.87855 1.87481 1.94630 1.94955 1.90466 1.89645 1.88977 1.87485 1.95232 1.90519 1.97672 1.87016 1.88756 1.86706 1.91540 1.94277 1.95234 1.87433 1.88769 1.88877 3.12442 0.09282 0.00745 -3.02415 0.00293 -3.13927 3.12324 -0.01896 0.00752 3.04394 -0.79175 2.42237 2.47686 -0.59220 3.08697 -1.11099 1.00408 -0.05389 2.03133 -2.13678 0.02506 -3.11132 -3.11715 0.02966 -0.02026 3.11584 2.22073 0.06756 -1.97134 -0.99993 3.13009 1.09119 1.31271 -2.86244 -0.73123 -1.75249 0.35555 2.48676 -3.06711 -0.99845 1.12684 -0.83429 1.23436 -2.92353 1.16279 -3.05175 -0.92645 -2.96588 -0.87190 1.25658 1.09636 -3.09285 -0.96436 -0.93544 1.15854 -2.99616 -1.08589 1.03471 3.10623 1.05827 -3.10431 -1.03280 3.05704 -1.10555 0.96597 -0.97355 1.15231 -3.06046 3.09108 -1.06624 1.00417 1.09222 -3.06510 -0.99469 1.12726 -3.08928 -1.01129 -3.05954 -0.99289 1.08510 -1.03796 1.02869 3.10668 -3.13919 -1.06671 1.04874 1.12090 -3.08980 -0.97435 -0.89327 1.17921 -2.98852 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -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 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0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00000 0.00005 0.00005 -0.00000 0.00000 0.00008 0.00012 0.00008 0.00011 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00005 -0.00002 -0.00005 -0.00002 0.00003 -0.00000 -0.00003 0.00002 0.00000 -0.00007 -0.00001 -0.00003 -0.00005 -0.00003 -0.00007 -0.00001 0.00000 -0.00003 0.00009 0.00006 0.00007 0.00004 0.00001 0.00002 0.00006 0.00003 0.00004 0.00007 0.00008 0.00006 0.00013 0.00014 0.00012 0.00010 0.00011 0.00009 -0.00007 -0.00009 -0.00008 -0.00007 -0.00010 -0.00009 -0.00007 -0.00009 -0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 0.00003 0.00008 0.00008 0.00005 0.00005 0.00004 0.00004 0.00010 0.00009 0.00009 0.00009 0.00008 0.00008 0.00024 0.00024 0.00025 0.00019 0.00020 0.00021 0.00022 0.00022 0.00023 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00006 -0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00000 0.00001 -0.00003 0.00006 0.00002 -0.00000 -0.00001 0.00012 0.00014 0.00012 0.00015 0.00019 0.00019 0.00019 0.00023 0.00024 0.00024 -0.00002 -0.00001 -0.00006 -0.00005 0.00001 0.00000 0.00005 0.00009 0.00007 0.00002 0.00007 0.00004 0.00001 0.00004 -0.00004 0.00004 0.00007 -0.00001 0.00014 0.00013 0.00014 0.00013 0.00012 0.00013 0.00012 0.00011 0.00012 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00006 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00009 -0.00010 -0.00009 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00011 0.00010 0.00010 0.00017 0.00016 0.00016 0.00017 0.00016 0.00015 0.00018 0.00017 0.00018 0.00009 0.00009 0.00010 0.00011 0.00010 0.00011 2.03534 2.60743 2.58042 2.63689 2.96956 2.74076 2.57073 2.46483 3.05092 3.05016 2.05889 2.06221 2.06169 2.04311 2.91463 2.91011 2.92703 2.92938 2.90688 2.91975 2.07279 2.06995 2.05622 2.07222 2.06435 2.06682 2.06172 2.06994 2.07237 2.06148 2.06793 2.07381 2.06660 2.07280 2.06352 2.07315 2.07116 2.05958 2.30203 2.10438 1.87653 1.87750 2.23062 2.16954 2.21197 1.85490 2.21631 1.85684 2.08768 2.02247 2.17054 1.89957 1.92861 1.92612 1.89981 1.89913 1.91014 1.95870 2.12353 2.20095 1.98848 2.00854 1.84064 1.85807 1.90694 1.85551 1.85632 2.05602 1.92256 1.87866 1.88963 1.85525 1.91140 1.94490 1.97374 1.87224 1.87409 1.88342 1.91161 1.96239 1.95226 1.88356 1.86206 1.88801 1.96902 1.94553 1.91031 1.88207 1.87855 1.87481 1.94632 1.94955 1.90466 1.89644 1.88976 1.87483 1.95234 1.90518 1.97671 1.87015 1.88756 1.86706 1.91539 1.94277 1.95234 1.87433 1.88770 1.88878 3.12446 0.09286 0.00745 -3.02415 0.00295 -3.13930 3.12329 -0.01895 0.00752 3.04393 -0.79163 2.42251 2.47699 -0.59205 3.08716 -1.11080 1.00427 -0.05365 2.03157 -2.13654 0.02504 -3.11133 -3.11721 0.02961 -0.02025 3.11584 2.22078 0.06765 -1.97127 -0.99990 3.13015 1.09123 1.31273 -2.86239 -0.73126 -1.75245 0.35562 2.48675 -3.06697 -0.99832 1.12698 -0.83416 1.23448 -2.92340 1.16291 -3.05163 -0.92633 -2.96592 -0.87193 1.25656 1.09634 -3.09286 -0.96437 -0.93546 1.15853 -2.99616 -1.08595 1.03465 3.10617 1.05822 -3.10437 -1.03285 3.05695 -1.10564 0.96588 -0.97359 1.15229 -3.06050 3.09104 -1.06627 1.00413 1.09223 -3.06509 -0.99469 1.12737 -3.08918 -1.01119 -3.05936 -0.99273 1.08526 -1.03779 1.02885 3.10683 -3.13902 -1.06654 1.04892 1.12099 -3.08972 -0.97426 -0.89317 1.17931 -2.98841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000715 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.419056e-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 1 1 1 3 3 4 4 5 6 6 7 7 7 11 13 13 13 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 5 6 7 11 11 13 14 8 9 10 12 15 19 23 27 31 35 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 1.0771 1.3798 1.3655 1.3954 1.5714 1.4503 1.3604 1.3043 1.6145 1.6141 1.0895 1.0913 1.091 1.0812 1.5424 1.54 1.5489 1.5502 1.5383 1.5451 1.0969 1.0954 1.0881 1.0966 1.0924 1.0937 1.091 1.0954 1.0967 1.0909 1.0943 1.0974 1.0936 1.0969 1.092 1.0971 1.096 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 6 6 6 15 15 19 6 6 6 27 27 31 13 13 13 16 16 17 13 13 13 20 20 21 13 13 13 24 24 25 14 14 14 28 28 29 14 14 14 32 32 33 14 14 14 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 15 19 23 19 23 23 27 31 35 31 35 35 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 131.8956 120.5733 107.5167 107.5734 127.8047 124.3056 126.7366 106.2781 126.9853 106.3884 119.6141 115.8789 124.3641 108.837 110.5012 110.3586 108.8508 108.8123 109.4427 112.2252 121.6694 126.1047 113.9315 115.0796 105.4605 106.4622 109.259 106.3125 106.3559 117.8028 110.1544 107.6391 108.267 106.3005 109.5153 111.4348 113.0863 107.2714 107.3775 107.9118 109.5275 112.4365 111.8566 107.9198 106.6888 108.1747 112.8165 111.4706 109.4522 107.8348 107.6332 107.4186 111.5148 111.7008 109.1288 108.6585 108.2756 107.4209 111.86 109.1593 113.2574 107.1522 108.1494 106.9744 109.7444 111.3126 111.861 107.3912 108.1567 108.2186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 3 3 3 14 14 14 3 3 3 13 13 13 6 6 6 19 19 19 23 23 23 6 6 6 15 15 15 23 23 23 6 6 6 15 15 15 19 19 19 6 6 6 31 31 31 35 35 35 6 6 6 27 27 27 35 35 35 6 6 6 27 27 27 31 31 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 15 19 23 15 19 23 27 31 35 27 31 35 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 179.0163 5.318 0.4271 -173.2712 0.168 -179.8669 178.9483 -1.0866 0.4311 174.4046 -45.3638 138.7919 141.9138 -33.9305 176.8706 -63.6552 57.5294 -3.0874 116.3868 -122.4286 1.4356 -178.2657 -178.5995 1.6993 -1.1608 178.5245 127.2386 3.8711 -112.9494 -57.2916 179.3409 62.5204 75.2129 -164.0056 -41.8963 -100.41 20.3715 142.4808 -175.7322 -57.207 64.5633 -47.8015 70.7237 -167.506 66.6227 -174.8521 -53.0818 -169.9325 -49.9562 71.997 62.8166 -177.207 -55.2539 -53.5967 66.3797 -171.6672 -62.2167 59.2847 177.974 60.6344 -177.8641 -59.1749 175.1553 -63.3432 55.346 -55.7802 66.0227 -175.3513 177.1059 -61.0912 57.5348 62.5798 -175.6173 -56.9913 64.5873 -177.0026 -57.9426 -175.2985 -56.8883 62.1717 -59.4707 58.9395 177.9995 -179.8624 -61.1178 60.0886 64.2226 -177.0328 -55.8263 -51.1809 67.5638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 38 38 38 1.00e+00 60 F 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 0 182.95279999999997 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2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88459 0.19753 0.24537 0.19456 0.75735 0.47255 0.53419 0.46740 0.45447 0.23860 0.20923 0.23222 0.30734 0.06323 0.03477 0.01584 0.01903 0.01397 0.01121 0.01721 0.01475 0.27158 0.48410 0.05791 -0.05249 0.00834 0.01215 0.00562 1.10449 0.88465 0.19935 0.21353 0.21503 0.75253 0.48521 0.49804 0.51145 0.49121 0.26765 0.17446 0.28921 0.26837 0.01782 0.11203 0.21705 0.01127 0.01283 0.01824 0.01873 0.01519 1.09529 0.89604 0.27330 0.25609 0.27021 0.85326 0.62259 0.59040 0.61747 0.61276 0.43307 0.31422 0.42145 -0.31637 -0.06502 -0.04435 -0.03005 0.00781 0.00577 0.00877 0.00982 0.00802 1.09565 0.89558 0.22557 0.30311 0.23504 0.88920 0.52730 0.65885 0.54015 0.78653 0.34446 0.42711 0.33074 -0.13453 -0.08460 -0.01170 -0.01067 0.00712 0.00375 0.01040 0.00573 0.01011 1.13293 0.85376 0.18823 0.09355 0.16297 0.66423 0.39259 0.20910 0.34984 0.30681 -0.00121 -0.00277 0.01090 -0.08171 0.10245 0.05069 -0.00263 0.02423 0.02675 0.01424 0.01881 0.02048 1.10433 0.88497 0.22501 0.20179 0.21196 0.73702 0.53381 0.49461 0.51040 0.48066 0.32392 0.22943 0.27109 0.10814 0.00762 -0.01292 0.00179 0.00583 0.01347 0.01923 0.00805 0.01433 0.27123 0.48198 0.04474 0.00989 0.00912 0.00458 0.00844 0.27163 0.47900 0.02698 -0.00493 0.00658 0.00861 0.00648 0.27167 0.47828 0.03229 -0.00432 0.00937 0.00532 0.00703 1.10445 0.88466 0.21260 0.20403 0.21983 0.76127 0.49390 0.46740 0.50076 0.43943 0.25543 0.09291 0.23742 -0.20202 0.02101 0.00597 0.05720 0.01985 0.01831 0.02173 0.02687 0.02256 0.27118 0.49084 0.03513 -0.06590 0.01080 0.00434 0.00943 1.10442 0.88508 0.22316 0.19819 0.19980 0.72057 0.53599 0.49191 0.49124 0.54005 0.35737 0.26442 0.29047 -0.36658 0.10685 -0.03984 -0.09266 0.01502 0.01014 0.01720 0.01167 0.01314 1.10442 0.88510 0.20523 0.20898 0.20683 0.72035 0.50138 0.51248 0.50519 0.53753 0.30802 0.31281 0.27635 -0.41566 -0.06218 0.00726 -0.11078 0.01462 0.01340 0.01457 0.01358 0.01092 1.10430 0.88492 0.21408 0.21535 0.21273 0.73334 0.50527 0.50815 0.50598 0.48846 0.34977 0.32380 0.26471 0.15154 0.02749 -0.01489 -0.01005 0.01250 0.00432 0.01204 0.00665 0.01094 0.27188 0.48007 0.06866 0.00274 0.01162 0.00577 0.00450 0.27215 0.48475 0.04889 -0.01690 0.00757 0.00950 0.00479 0.27423 0.47356 0.07145 0.02157 0.00533 0.00832 0.00987 1.10431 0.88492 0.21427 0.21264 0.21514 0.73571 0.50569 0.50333 0.50938 0.47998 0.35004 0.29710 0.29073 0.11800 -0.00754 0.00083 -0.01521 0.01524 0.00399 0.00791 0.01270 0.00727 0.27256 0.47858 0.07130 0.00444 0.01236 0.00482 0.00460 0.27301 0.47269 0.05992 -0.01315 0.00536 0.00559 0.01122 0.27390 0.48644 0.08041 0.01858 0.00630 0.01127 0.00474 1.10432 0.88488 0.20991 0.21293 0.21795 0.73353 0.49909 0.50676 0.51196 0.50559 0.34029 0.27601 0.34657 0.15344 0.04099 -0.00628 0.00367 0.00906 0.00177 0.01513 0.01330 0.00737 0.27379 0.47436 0.06928 0.00646 0.00518 0.00829 0.00943 0.27169 0.47849 0.04424 -0.01716 0.00492 0.00622 0.01066 0.27124 0.47737 0.06228 -0.00321 0.01201 0.00497 0.00494 1.10431 0.88488 0.21715 0.20267 0.22167 0.73305 0.51079 0.48879 0.52037 0.50791 0.34714 0.27450 0.34158 0.24102 -0.00086 0.05227 -0.00713 0.00967 0.00711 0.00955 0.00930 0.01011 0.27072 0.45637 0.03938 0.00392 0.00673 0.00459 0.01247 0.27289 0.48093 0.06778 0.00717 0.01178 0.00552 0.00507 0.27117 0.48154 0.06957 -0.00237 0.00690 0.00769 0.00733 1.10431 0.88489 0.21696 0.21574 0.20946 0.73488 0.50837 0.50733 0.50142 0.48193 0.32398 0.35268 0.26168 0.09464 -0.02929 0.01192 -0.02475 0.00872 0.00738 0.01472 0.00986 0.00649 0.27328 0.47987 0.06482 -0.00190 0.00480 0.01064 0.00666 0.27245 0.47784 0.07037 -0.00343 0.00681 0.00853 0.00644 0.27405 0.48213 0.07422 0.00559 0.01245 0.00563 0.00484 1.10431 0.88491 0.20686 0.21444 0.22019 0.73446 0.49631 0.50531 0.51606 0.49795 0.26036 0.33131 0.35634 0.22588 0.00882 0.01757 0.02031 0.00552 0.01300 0.00901 0.01155 0.00745 0.27215 0.48211 0.07335 -0.00329 0.00585 0.00786 0.00813 0.27226 0.48753 0.05731 -0.00473 0.00455 0.01119 0.00613 0.27241 0.46331 0.05443 0.00585 0.00636 0.00483 0.01225 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 H C N N B C H H H C H C C C H H H C H H H C H H H C H H H C H H H C H H H -0.489840 0.212788 -0.778364 0.159450 -0.054892 0.465756 -0.374552 0.170027 0.205651 0.200348 0.134437 0.244179 0.022346 0.229584 -0.511417 0.154769 0.189250 0.135663 -0.446426 0.151347 0.185374 0.118361 -0.588257 0.153208 0.200941 0.170402 -0.685849 0.205816 0.148860 0.158174 -0.403320 0.161834 0.160990 0.141103 -0.647907 0.153842 0.165765 0.180558 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.370926 -0.356757 -0.344714 -0.340627 -0.308439 0.034304 0.037699 0.046079 0.051054 0.053941 1.481305 1.559944 1.709052 1.499712 1.265017 0.630073 0.501720 0.148045 0.157413 0.206143 6.025875246090D+02 -1.0904 4.2658 -3.0015 5.3287 -101.5273 -93.0820 -95.1729 8.7244 -3.9065 -2.7510 -4.9333 3.5121 1.4212 8.7244 -3.9065 -2.7510 -1101.0892 90.8322 -420.8793 -354.1883 37.3594 -140.7593 -366.8772 31.9729 -141.6832 -4.5775 -9959.6460 -1298.8178 -3144.8977 281.8523 -1892.7013 333.1765 510.1712 -1939.8272 525.0282 -1857.8562 -2211.3230 -718.1264 163.1927 -644.9288 113.3078 0 -605.4679378 6.861E-9 3.869E-6 -3.6677702,2.6111542,1.056616,6.4864114,-2.9043537,-2.0452748 C01 [X(C12H23B1N2)] -0.4289912 1.6782965 -1.1808765 -0.000001533 0.000000214 0.000009768 -0.000000778 -0.000000054 -0.000003924 -0.000000460 -0.000008308 -0.000001466 0.000004690 0.000004908 -0.000007459 0.000000320 0.000010090 -0.000006591 -0.000005827 0.000017038 0.000002177 -0.000001614 -0.000000965 0.000003386 0.000001588 -0.000000242 -0.000001499 0.000000492 0.000002475 -0.000000480 0.000001303 -0.000000434 0.000000099 0.000000377 -0.000004817 0.000005702 0.000001178 0.000002338 -0.000000386 0.000009381 -0.000011387 0.000003389 0.000001360 -0.000013003 -0.000010362 -0.000002749 -0.000006445 -0.000002702 -0.000000590 0.000001313 0.000000486 -0.000000984 -0.000000132 -0.000000152 -0.000000065 0.000001633 -0.000001880 0.000000103 0.000003677 0.000003947 0.000001578 0.000000908 0.000001364 -0.000000846 -0.000000004 0.000001685 0.000000564 -0.000000863 0.000001106 0.000000616 0.000004704 0.000003282 0.000000599 0.000000476 -0.000001103 0.000000070 -0.000000499 0.000000919 -0.000000963 -0.000001190 -0.000000606 -0.000006499 0.000003244 -0.000003364 0.000002268 -0.000006332 0.000001803 -0.000001294 -0.000001505 -0.000000295 0.000001175 -0.000001148 -0.000002108 -0.000000152 0.000002819 0.000001959 -0.000001713 -0.000001698 0.000003241 -0.000001261 -0.000000212 -0.000001104 -0.000002723 0.000002122 -0.000000422 -0.000001022 0.000003827 0.000002354 0.000001582 0.000000087 -0.000000408 0.000000092 -0.000000082 -0.000001054 0.000001736 -0.000002556 0.000000697 182.95279999999997 AuxInfo=1/0/N:15,19,23,27,31,35,7,1,11,3,13,14,6,5,4/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3,14.2/rA:38nC3HC3NN2BCHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s13;s15;s15;s15;s13;s19;s19;s19;s13;s23;s23;s23;s14;s27;s27;s27;s14;s31;s31;s31;s14;s35;s35;s35;/rC:3.0865,1.2464,-.0004;3.5951,2.1745,.1994;3.1921,-.0041,.5731;2.1171,1.1781,-.9597;2.2731,-.8388,-.064;4.0536,-.423,1.8188;1.6537,2.2629,-1.8034;.9137,1.8737,-2.502;1.1913,3.0458,-1.1999;2.485,2.6846,-2.3703;1.6758,-.1087,-.9649;.9178,-.446,-1.6581;5.5831,.0804,1.9367;3.3452,-1.4356,2.857;5.9102,.7806,3.2714;6.9395,1.1586,3.2443;5.2528,1.6395,3.4445;5.8296,.1188,4.1314;6.0444,1.0341,.819;7.13,1.1749,.8822;5.8125,.6516,-.1776;5.5928,2.0254,.9175;6.4494,-1.1967,1.8039;6.2669,-1.9167,2.603;6.2729,-1.7035,.849;7.5109,-.9232,1.8391;3.3623,-2.8324,2.185;2.8849,-2.8105,1.2043;4.3817,-3.2134,2.0697;2.8157,-3.5428,2.8181;3.97,-1.5832,4.2549;3.9178,-.6512,4.8246;3.4123,-2.3397,4.8204;5.0121,-1.9083,4.2292;1.8729,-1.0242,3.0813;1.3988,-1.715,3.7895;1.8012,-.0172,3.5081;1.3005,-1.0427,2.154; Gaussian 16 GINC-IRENE5088 PENASFRA tbu_nmeimidazole ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 182.95279999999997 AuxInfo=1/0/N:15,19,23,27,31,35,7,1,11,3,13,14,6,5,4/E:(1,2,3,4,5,6)(11,12)/CRV:8.3,9.3,10.3,14.2/rA:38nC3HC3NN2BCHHHC3HCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s4s5;s11;s6;s6;s13;s15;s15;s15;s13;s19;s19;s19;s13;s23;s23;s23;s14;s27;s27;s27;s14;s31;s31;s31;s14;s35;s35;s35;/rC:3.0865,1.2464,-.0004;3.5951,2.1745,.1994;3.1921,-.0041,.5731;2.1171,1.1781,-.9597;2.2731,-.8388,-.064;4.0536,-.423,1.8188;1.6537,2.2629,-1.8034;.9137,1.8737,-2.502;1.1913,3.0458,-1.1999;2.485,2.6846,-2.3703;1.6758,-.1087,-.9649;.9178,-.446,-1.6581;5.5831,.0804,1.9367;3.3452,-1.4356,2.857;5.9102,.7806,3.2714;6.9395,1.1586,3.2443;5.2528,1.6395,3.4445;5.8296,.1188,4.1314;6.0444,1.0341,.819;7.13,1.1749,.8822;5.8125,.6516,-.1776;5.5928,2.0254,.9175;6.4494,-1.1967,1.8039;6.2669,-1.9167,2.603;6.2729,-1.7035,.849;7.5109,-.9233,1.8391;3.3623,-2.8324,2.185;2.8849,-2.8105,1.2043;4.3817,-3.2134,2.0697;2.8157,-3.5428,2.8181;3.97,-1.5832,4.2549;3.9178,-.6512,4.8246;3.4123,-2.3397,4.8204;5.0121,-1.9083,4.2292;1.8729,-1.0242,3.0813;1.3988,-1.715,3.7895;1.8012,-.0172,3.5081;1.3005,-1.0427,2.154; tbu_nmeimidazole 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 1 1 1 3 3 4 4 5 6 6 7 7 7 11 13 13 13 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 5 6 7 11 11 13 14 8 9 10 12 15 19 23 27 31 35 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 1.0771 1.3798 1.3655 1.3954 1.5714 1.4503 1.3604 1.3043 1.6145 1.6141 1.0895 1.0913 1.091 1.0812 1.5424 1.54 1.5489 1.5502 1.5383 1.5451 1.0969 1.0954 1.0881 1.0966 1.0924 1.0937 1.091 1.0954 1.0967 1.0909 1.0943 1.0974 1.0936 1.0969 1.092 1.0971 1.096 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 6 6 6 15 15 19 6 6 6 27 27 31 13 13 13 16 16 17 13 13 13 20 20 21 13 13 13 24 24 25 14 14 14 28 28 29 14 14 14 32 32 33 14 14 14 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 15 19 23 19 23 23 27 31 35 31 35 35 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 131.8956 120.5733 107.5167 107.5734 127.8047 124.3056 126.7366 106.2781 126.9853 106.3884 119.6141 115.8789 124.3641 108.837 110.5012 110.3586 108.8508 108.8123 109.4427 112.2252 121.6694 126.1047 113.9315 115.0796 105.4605 106.4622 109.259 106.3125 106.3559 117.8028 110.1544 107.6391 108.267 106.3005 109.5153 111.4348 113.0863 107.2714 107.3775 107.9118 109.5275 112.4365 111.8566 107.9198 106.6888 108.1747 112.8165 111.4706 109.4522 107.8348 107.6332 107.4186 111.5148 111.7008 109.1288 108.6585 108.2756 107.4209 111.86 109.1593 113.2574 107.1522 108.1494 106.9744 109.7444 111.3126 111.861 107.3912 108.1567 108.2186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 3 3 3 14 14 14 3 3 3 13 13 13 6 6 6 19 19 19 23 23 23 6 6 6 15 15 15 23 23 23 6 6 6 15 15 15 19 19 19 6 6 6 31 31 31 35 35 35 6 6 6 27 27 27 35 35 35 6 6 6 27 27 27 31 31 31 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 5 6 5 6 7 11 7 11 11 11 13 14 13 14 8 9 10 8 9 10 5 12 5 12 4 12 15 19 23 15 19 23 27 31 35 27 31 35 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 179.0163 5.318 0.4271 -173.2712 0.168 -179.8669 178.9483 -1.0866 0.4311 174.4046 -45.3638 138.7919 141.9138 -33.9305 176.8706 -63.6552 57.5294 -3.0874 116.3868 -122.4286 1.4356 -178.2657 -178.5995 1.6993 -1.1608 178.5245 127.2386 3.8711 -112.9494 -57.2916 179.3409 62.5204 75.2129 -164.0056 -41.8963 -100.41 20.3715 142.4808 -175.7322 -57.207 64.5633 -47.8015 70.7237 -167.506 66.6227 -174.8521 -53.0818 -169.9325 -49.9562 71.997 62.8166 -177.207 -55.2539 -53.5967 66.3797 -171.6672 -62.2167 59.2847 177.974 60.6344 -177.8641 -59.1749 175.1553 -63.3432 55.346 -55.7802 66.0227 -175.3513 177.1059 -61.0912 57.5348 62.5798 -175.6173 -56.9913 64.5873 -177.0026 -57.9426 -175.2985 -56.8883 62.1717 -59.4707 58.9395 177.9995 -179.8624 -61.1178 60.0886 64.2226 -177.0328 -55.8263 -51.1809 67.5638 -171.2298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00115 0.00194 0.00245 0.00272 0.00341 0.00383 0.00498 0.00539 0.00627 0.01099 0.01554 0.01927 0.02351 0.02411 0.02903 0.03884 0.04267 0.04431 0.04442 0.04537 0.04570 0.04610 0.04624 0.04638 0.04675 0.04738 0.04759 0.04828 0.04916 0.05032 0.05134 0.05572 0.05722 0.05829 0.06094 0.06112 0.10348 0.11044 0.11326 0.11601 0.11686 0.11726 0.11767 0.11999 0.12087 0.12352 0.12593 0.13307 0.13561 0.13658 0.14045 0.14193 0.14464 0.14534 0.14586 0.14956 0.15007 0.15634 0.15861 0.16843 0.17099 0.17442 0.17542 0.17846 0.18503 0.18826 0.20207 0.22596 0.24448 0.26960 0.27297 0.27570 0.27780 0.28970 0.30336 0.31072 0.32818 0.32855 0.32916 0.32951 0.33054 0.33166 0.33471 0.33517 0.33598 0.33770 0.33795 0.33882 0.33917 0.34122 0.34252 0.34357 0.34581 0.34655 0.34899 0.35018 0.35243 0.35440 0.36977 0.37856 0.38699 0.41295 0.45531 0.46317 0.50016 0.56393 0.59106 Angle between quadratic step and forces= 70.21 degrees. 1 2 0.00016203 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.03534 2.60743 2.58043 2.63689 2.96957 2.74076 2.57073 2.46485 3.05090 3.05015 2.05889 2.06221 2.06169 2.04311 2.91464 2.91012 2.92703 2.92937 2.90688 2.91975 2.07279 2.06995 2.05622 2.07221 2.06435 2.06682 2.06172 2.06994 2.07237 2.06149 2.06793 2.07381 2.06660 2.07280 2.06352 2.07315 2.07116 2.05959 2.30201 2.10440 1.87652 1.87751 2.23061 2.16954 2.21197 1.85490 2.21631 1.85683 2.08766 2.02247 2.17056 1.89956 1.92861 1.92612 1.89980 1.89913 1.91014 1.95870 2.12353 2.20094 1.98848 2.00852 1.84063 1.85812 1.90693 1.85550 1.85626 2.05605 1.92256 1.87866 1.88962 1.85529 1.91140 1.94490 1.97373 1.87224 1.87409 1.88342 1.91162 1.96239 1.95227 1.88356 1.86207 1.88801 1.96902 1.94553 1.91030 1.88207 1.87855 1.87481 1.94630 1.94955 1.90466 1.89645 1.88977 1.87485 1.95232 1.90519 1.97672 1.87016 1.88756 1.86706 1.91540 1.94277 1.95234 1.87433 1.88769 1.88877 3.12442 0.09282 0.00745 -3.02415 0.00293 -3.13927 3.12324 -0.01896 0.00752 3.04394 -0.79175 2.42237 2.47686 -0.59220 3.08697 -1.11099 1.00408 -0.05389 2.03133 -2.13678 0.02506 -3.11132 -3.11715 0.02966 -0.02026 3.11584 2.22073 0.06756 -1.97134 -0.99993 3.13009 1.09119 1.31271 -2.86244 -0.73123 -1.75249 0.35555 2.48676 -3.06711 -0.99845 1.12684 -0.83429 1.23436 -2.92353 1.16279 -3.05175 -0.92645 -2.96588 -0.87190 1.25658 1.09636 -3.09285 -0.96436 -0.93544 1.15854 -2.99616 -1.08589 1.03471 3.10623 1.05827 -3.10431 -1.03280 3.05704 -1.10555 0.96597 -0.97355 1.15231 -3.06046 3.09108 -1.06624 1.00417 1.09222 -3.06510 -0.99469 1.12726 -3.08928 -1.01129 -3.05954 -0.99289 1.08510 -1.03796 1.02869 3.10668 -3.13919 -1.06671 1.04874 1.12090 -3.08980 -0.97435 -0.89327 1.17921 -2.98852 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00007 -0.00004 0.00003 0.00002 0.00010 -0.00004 -0.00003 0.00001 0.00002 -0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00006 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00007 0.00003 -0.00003 -0.00008 -0.00009 -0.00005 0.00000 0.00005 0.00001 0.00005 0.00020 0.00027 0.00015 0.00022 -0.00009 -0.00006 -0.00005 -0.00014 -0.00011 -0.00010 -0.00004 -0.00003 -0.00000 0.00001 0.00002 0.00001 -0.00008 0.00004 -0.00002 -0.00015 -0.00003 -0.00009 0.00002 0.00008 -0.00005 0.00009 0.00015 0.00002 0.00023 0.00020 0.00021 0.00013 0.00011 0.00011 0.00015 0.00012 0.00013 -0.00002 -0.00001 -0.00002 0.00010 0.00011 0.00010 0.00007 0.00009 0.00008 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 0.00005 0.00006 0.00003 0.00003 0.00005 0.00001 0.00008 0.00009 0.00006 0.00010 0.00008 0.00009 0.00021 0.00019 0.00020 0.00022 0.00019 0.00020 0.00039 0.00039 0.00040 0.00027 0.00028 0.00028 0.00028 0.00029 0.00029 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00007 -0.00004 0.00003 0.00002 0.00010 -0.00004 -0.00003 0.00001 0.00002 -0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00006 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00007 0.00003 -0.00003 -0.00008 -0.00009 -0.00005 0.00000 0.00005 0.00001 0.00005 0.00020 0.00027 0.00015 0.00022 -0.00009 -0.00006 -0.00005 -0.00014 -0.00011 -0.00010 -0.00004 -0.00003 -0.00000 0.00001 0.00002 0.00001 -0.00008 0.00004 -0.00002 -0.00015 -0.00003 -0.00009 0.00002 0.00008 -0.00005 0.00009 0.00015 0.00002 0.00023 0.00020 0.00021 0.00013 0.00011 0.00011 0.00015 0.00012 0.00013 -0.00002 -0.00001 -0.00002 0.00010 0.00011 0.00010 0.00007 0.00009 0.00008 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 0.00005 0.00006 0.00003 0.00003 0.00005 0.00001 0.00008 0.00009 0.00006 0.00010 0.00008 0.00009 0.00021 0.00019 0.00020 0.00022 0.00019 0.00020 0.00039 0.00039 0.00040 0.00027 0.00028 0.00028 0.00028 0.00029 0.00029 2.03534 2.60744 2.58043 2.63689 2.96956 2.74075 2.57073 2.46483 3.05093 3.05018 2.05889 2.06222 2.06169 2.04311 2.91462 2.91012 2.92700 2.92936 2.90690 2.91976 2.07279 2.06995 2.05621 2.07222 2.06435 2.06681 2.06172 2.06994 2.07237 2.06148 2.06793 2.07381 2.06660 2.07280 2.06351 2.07315 2.07116 2.05958 2.30205 2.10436 1.87653 1.87750 2.23066 2.16951 2.21199 1.85490 2.21629 1.85684 2.08771 2.02246 2.17052 1.89956 1.92864 1.92610 1.89982 1.89912 1.91014 1.95870 2.12352 2.20095 1.98843 2.00850 1.84071 1.85807 1.90696 1.85552 1.85636 2.05601 1.92253 1.87866 1.88964 1.85524 1.91141 1.94489 1.97375 1.87222 1.87410 1.88341 1.91162 1.96238 1.95225 1.88357 1.86207 1.88801 1.96902 1.94553 1.91032 1.88206 1.87856 1.87480 1.94636 1.94954 1.90466 1.89643 1.88975 1.87482 1.95234 1.90517 1.97673 1.87014 1.88756 1.86706 1.91539 1.94278 1.95232 1.87433 1.88771 1.88878 3.12450 0.09285 0.00742 -3.02423 0.00284 -3.13932 3.12324 -0.01892 0.00753 3.04399 -0.79155 2.42264 2.47702 -0.59198 3.08689 -1.11106 1.00402 -0.05402 2.03122 -2.13689 0.02501 -3.11135 -3.11715 0.02967 -0.02024 3.11585 2.22065 0.06761 -1.97136 -1.00007 3.13006 1.09110 1.31273 -2.86235 -0.73127 -1.75240 0.35570 2.48678 -3.06687 -0.99825 1.12705 -0.83416 1.23447 -2.92342 1.16294 -3.05162 -0.92632 -2.96590 -0.87191 1.25657 1.09645 -3.09273 -0.96426 -0.93537 1.15863 -2.99608 -1.08594 1.03464 3.10616 1.05821 -3.10439 -1.03287 3.05696 -1.10565 0.96587 -0.97350 1.15238 -3.06043 3.09111 -1.06620 1.00418 1.09230 -3.06501 -0.99462 1.12736 -3.08920 -1.01120 -3.05932 -0.99270 1.08530 -1.03774 1.02888 3.10688 -3.13880 -1.06631 1.04914 1.12117 -3.08953 -0.97408 -0.89299 1.17950 -2.98824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000676 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.118520e-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 1 1 1 3 3 4 4 5 6 6 7 7 7 11 13 13 13 14 14 14 15 15 15 19 19 19 23 23 23 27 27 27 31 31 31 35 35 35 2 3 4 5 6 7 11 11 13 14 8 9 10 12 15 19 23 27 31 35 16 17 18 20 21 22 24 25 26 28 29 30 32 33 34 36 37 38 1.0771 1.3798 1.3655 1.3954 1.5714 1.4503 1.3604 1.3043 1.6145 1.6141 1.0895 1.0913 1.091 1.0812 1.5424 1.54 1.5489 1.5502 1.5383 1.5451 1.0969 1.0954 1.0881 1.0966 1.0924 1.0937 1.091 1.0954 1.0967 1.0909 1.0943 1.0974 1.0936 1.0969 1.092 1.0971 1.096 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 3 1 1 5 1 1 7 3 3 3 13 4 4 4 8 8 9 4 4 5 6 6 6 15 15 19 6 6 6 27 27 31 13 13 13 16 16 17 13 13 13 20 20 21 13 13 13 24 24 25 14 14 14 28 28 29 14 14 14 32 32 33 14 14 14 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 35 35 35 35 35 35 3 4 4 5 6 6 7 11 11 11 13 14 14 8 9 10 9 10 10 5 12 12 15 19 23 19 23 23 27 31 35 31 35 35 16 17 18 17 18 18 20 21 22 21 22 22 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 36 37 38 37 38 38 131.8956 120.5733 107.5167 107.5734 127.8047 124.3056 126.7366 106.2781 126.9853 106.3884 119.6141 115.8789 124.3641 108.837 110.5012 110.3586 108.8508 108.8123 109.4427 112.2252 121.6694 126.1047 113.9315 115.0796 105.4605 106.4622 109.259 106.3125 106.3559 117.8028 110.1544 107.6391 108.267 106.3005 109.5153 111.4348 113.0863 107.2714 107.3775 107.9118 109.5275 112.4365 111.8566 107.9198 106.6888 108.1747 112.8165 111.4706 109.4522 107.8348 107.6332 107.4186 111.5148 111.7008 109.1288 108.6585 108.2756 107.4209 111.86 109.1593 113.2574 107.1522 108.1494 106.9744 109.7444 111.3126 111.861 107.3912 108.1567 108.2186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 11 11 11 1 1 7 7 3 3 3 3 3 14 14 14 3 3 3 13 13 13 6 6 6 19 19 19 23 23 23 6 6 6 15 15 15 23 23 23 6 6 6 15 15 15 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1.4356 -178.2657 -178.5995 1.6993 -1.1608 178.5245 127.2386 3.8711 -112.9494 -57.2916 179.3409 62.5204 75.2129 -164.0056 -41.8963 -100.41 20.3715 142.4808 -175.7322 -57.207 64.5633 -47.8015 70.7237 -167.506 66.6227 -174.8521 -53.0818 -169.9325 -49.9562 71.997 62.8166 -177.207 -55.2539 -53.5967 66.3797 -171.6672 -62.2167 59.2847 177.974 60.6344 -177.8641 -59.1749 175.1553 -63.3432 55.346 -55.7802 66.0227 -175.3513 177.1059 -61.0912 57.5348 62.5798 -175.6173 -56.9913 64.5873 -177.0026 -57.9426 -175.2985 -56.8883 62.1717 -59.4707 58.9395 177.9995 -179.8624 -61.1178 60.0886 64.2226 -177.0328 -55.8263 -51.1809 67.5638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.077056 0.000000 1.379791 2.246921 0.000000 1.365504 2.126215 2.214182 0.000000 2.239092 3.301071 1.395381 2.212290 0.000000 2.651671 3.095080 1.571428 3.746091 2.624531 0.000000 2.517394 2.790756 3.626848 1.450347 3.609641 5.108225 0.000000 3.372359 3.818130 4.263067 2.076284 3.892217 5.814049 1.089515 0.000000 2.875471 2.914675 4.055684 2.098338 4.189274 5.416396 1.091277 1.773767 0.000000 2.836668 2.845293 4.048793 2.096367 4.216392 5.446617 1.091000 1.773115 1.781509 0.000000 2.180956 3.201938 2.162277 1.360369 1.304342 3.674451 2.515566 2.621746 3.200071 3.229960 0.000000 3.211784 4.181579 3.216514 2.136331 2.128898 4.682177 2.810836 2.468470 3.532319 3.572699 1.081169 0.000000 3.368168 3.369791 2.753769 4.648277 3.975374 1.614465 5.847368 6.687364 6.157847 5.910111 4.870475 5.913056 0.000000 3.927402 4.489790 2.699765 4.786070 3.168267 1.614069 6.185437 6.751504 6.417189 6.711208 4.376548 5.220900 2.855428 0.000000 4.346834 4.091461 3.909590 5.696285 5.193851 2.646799 6.787447 7.713147 6.884180 6.869191 6.055350 7.122430 1.542360 3.415052 0.000000 5.037986 4.635572 4.746616 6.397586 6.058866 3.586323 7.391820 8.357140 7.506948 7.327639 6.857828 7.929015 2.170784 4.449621 1.096871 0.000000 4.088378 3.683085 3.897844 5.426094 5.227844 2.886984 6.394032 7.365077 6.328069 6.524174 5.940874 7.012753 2.193970 3.666099 1.095370 1.765332 0.000000 5.086006 4.967838 4.430906 6.389322 5.582745 2.965744 7.566871 8.440846 7.648775 7.748609 6.578573 7.613349 2.208844 3.195708 1.088106 1.760688 1.765486 0.000000 3.076609 2.771894 3.045315 4.313666 4.302333 2.661899 5.259776 6.169102 5.628045 5.056138 4.855188 5.882906 1.539968 4.187903 2.469119 2.588170 2.808266 3.443193 0.000000 4.139354 3.736454 4.122267 5.340576 5.342314 3.590916 6.195698 7.112234 6.565320 5.868028 5.899855 6.904523 2.168612 5.003968 2.711386 2.369744 3.210143 3.655583 1.096569 0.000000 2.795820 2.716372 2.803610 3.813785 3.842101 2.869491 4.747187 5.558328 5.304054 4.473634 4.279087 5.230190 2.202037 4.433162 3.452815 3.638180 3.795940 4.341808 1.092407 1.770019 0.000000 2.780449 2.128074 3.162428 4.040043 4.493018 3.029151 4.793377 5.797404 4.989752 4.571883 4.841544 5.881927 2.195854 4.559812 2.681654 2.824699 2.578856 3.744355 1.093713 1.757129 1.770566 0.000000 4.531384 4.699658 3.680673 5.660904 4.589027 2.517711 6.926817 7.655883 7.393857 6.942959 5.624733 6.568708 1.548918 3.286727 2.520711 2.803951 3.488183 2.744396 2.471961 2.633884 2.783522 3.449826 0.000000 5.186335 5.445574 4.151292 6.284230 4.921993 2.783010 7.626798 8.311790 8.052975 7.759419 6.089135 6.995251 2.213614 2.971992 2.801658 3.212608 3.792480 2.582672 3.455364 3.642017 3.812388 4.339986 1.091017 0.000000 4.424504 4.757246 3.529193 5.370758 4.192837 2.739613 6.641115 7.262662 7.250899 6.630741 5.192972 6.045139 2.200223 3.560270 3.488571 3.791167 4.353457 3.780342 2.747258 3.003493 2.609958 3.790966 1.095363 1.766966 0.000000 5.259860 5.255291 4.593405 6.429718 5.573461 3.493320 7.597776 8.377998 8.057629 7.482951 6.524884 7.478420 2.175580 4.318748 2.741631 2.575807 3.774071 3.027656 2.649996 2.337324 3.071070 3.636308 1.096652 1.765739 1.766818 0.000000 4.635551 5.391288 3.259788 5.246283 3.196729 2.533255 6.692461 7.078945 7.122063 7.208152 4.492733 5.141996 3.671184 1.550158 4.552527 5.463162 5.015765 4.311059 4.899897 5.652543 4.870637 5.493579 3.514370 3.074068 3.395684 4.579802 0.000000 4.236753 5.134636 2.892808 4.602302 2.422966 2.728298 6.025098 6.290042 6.553197 6.567636 3.669770 4.201672 4.021601 2.198497 5.130366 6.029452 5.516088 5.081244 4.991124 5.831638 4.739854 5.549796 3.958450 3.767367 3.581904 5.036238 1.090891 0.000000 5.084539 5.757316 3.735559 5.795737 3.825943 2.820877 7.241063 7.668523 7.748943 7.622156 5.115635 5.792531 3.508602 2.203396 4.442149 5.199683 5.118568 4.177403 4.729728 5.312367 4.694219 5.499040 2.900599 2.349513 2.710504 3.884573 1.094300 1.775208 0.000000 5.563567 6.336621 4.207582 6.086559 3.989067 3.502073 7.510973 7.826860 7.886199 8.112273 5.234798 5.764411 4.643581 2.173069 5.336031 6.268229 5.760903 4.920947 5.947166 6.679674 5.962195 6.506091 4.442618 3.821204 4.383239 5.464893 1.097415 1.773469 1.766603 0.000000 5.185938 5.541434 4.080923 6.184587 4.699619 2.699553 7.540590 8.182091 7.674812 8.019444 5.889233 6.750744 3.277748 1.538252 3.212306 4.166134 3.561963 2.523904 4.791488 5.382162 5.294890 5.176218 3.507762 2.848849 4.113159 4.336962 2.492856 3.462570 2.757257 2.690183 0.000000 5.250955 5.429676 4.361308 6.328275 5.161336 3.017555 7.586144 8.311439 7.576056 8.058973 6.232129 7.146236 3.413011 2.194287 2.903774 3.860486 2.988946 2.174477 4.838110 5.403264 5.505397 5.023464 3.978881 3.472096 4.739145 4.679439 3.469037 4.340056 3.790813 3.688191 1.093598 0.000000 6.017136 6.462589 4.852112 6.889242 5.235292 3.618682 8.255414 8.809882 8.377367 8.820957 6.439122 7.195845 4.345691 2.162610 4.286587 5.211839 4.594995 3.515982 5.858448 6.456250 6.299904 6.248284 4.430575 3.639331 4.935599 5.262374 2.681585 3.684541 3.044641 2.411015 1.096880 1.762560 0.000000 5.616905 5.909053 4.506181 6.695636 5.203668 2.989185 8.066662 8.741308 8.283537 8.428195 6.430266 7.318649 3.088183 2.210235 2.992342 3.753789 3.641480 2.187916 4.620937 5.019407 5.158862 5.174822 2.907685 2.054091 3.613548 3.595392 2.784709 3.806400 2.600872 3.080132 1.091969 1.769834 1.759232 0.000000 4.015573 4.637115 3.011945 4.608576 3.176076 2.590552 5.891804 6.363276 5.946230 6.621876 4.153099 4.869149 4.036804 1.545065 4.426429 5.519229 4.318658 4.250268 5.172594 6.108143 5.380459 5.274423 4.754618 4.509234 4.980449 5.774084 2.508322 2.781752 3.479997 2.702186 2.467308 2.712984 2.669266 3.457484 0.000000 5.097156 5.730684 4.060551 5.607167 4.047400 3.549809 6.867982 7.259283 6.899418 7.647149 5.025981 5.614088 4.915768 2.176243 5.181643 6.265366 5.121047 4.807509 6.161398 7.046346 6.389020 6.310991 5.451639 5.014725 5.692429 6.464397 2.771035 3.176728 3.755093 2.508422 2.616320 2.923888 2.346793 3.645124 1.097065 0.000000 3.944390 4.355385 3.247944 4.635733 3.695652 2.844584 5.782190 6.362845 5.649776 6.505635 4.475694 5.258788 4.096501 2.195318 4.192385 5.277700 3.829096 4.078564 5.132330 6.059078 5.488394 5.025895 5.089325 4.936561 5.469020 6.017156 3.480376 3.779433 4.352415 3.732966 2.777245 2.571961 3.116288 3.795479 1.096010 1.767361 0.000000 3.615287 4.408553 2.674980 3.910645 2.430377 2.841774 5.168390 5.507550 5.289192 5.980306 3.277198 3.877438 4.432652 2.197529 5.081514 6.150790 4.947693 5.076563 5.347782 6.365344 5.353921 5.418946 5.163065 5.062673 5.183037 6.219429 2.730426 2.556810 3.769978 2.997920 3.439746 3.759792 3.640306 4.339553 1.089886 1.771042 1.770878 0.000000 0.8294716 0.4356477 0.3389363 1 -605.467937820 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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= 2.47D-14 1.00D-09 XBig12= 7.42D+01 1.79D+00. AX will form 56 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 8.71D+00 3.44D-01. 114 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.73D-01 5.99D-02. 114 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.75D-03 4.73D-03. 114 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 1.45D-05 3.07D-04. 114 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 9.45D-08 1.98D-05. 112 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 5.99D-10 1.71D-06. 31 vectors produced by pass 7 Test12= 2.47D-14 1.00D-09 XBig12= 3.66D-12 2.22D-07. 3 vectors produced by pass 8 Test12= 2.47D-14 1.00D-09 XBig12= 2.15D-14 1.94D-08. 1 vectors produced by pass 9 Test12= 2.47D-14 1.00D-09 XBig12= 1.30D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 831 with 117 vectors. Isotropic polarizability for W= 0.000000 192.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.370926 -0.356757 -0.344714 -0.340627 -0.308439 0.034304 0.037699 0.046079 0.051054 0.053941 1.481305 1.559944 1.709052 1.499711 1.265017 0.630074 0.501720 0.148045 0.157413 0.206143 6.025875253932D+02 PT58531.100S 2023-02-28T21:23:31.000 -10.27980 -10.27201 -10.26691 -10.26500 -10.26292 -10.26066 -10.25701 -10.25435 -10.25277 -6.83964 -1.12963 -0.98999 -0.90353 -0.88600 -0.85508 -0.81749 -0.77830 -0.77389 -0.76436 -0.76272 -0.70151 -0.67170 -0.65690 -0.62814 -0.62157 -0.57154 -0.56327 -0.54200 -0.53427 -0.52120 -0.51674 -0.51399 -0.50435 -0.50158 -0.49796 -0.48819 -0.47258 -0.46591 -0.45580 -0.45230 -0.44740 -0.43890 -0.43225 -0.41285 -0.40541 -0.39567 -0.39016 -0.37093 -0.35676 -0.34471 -0.34063 -0.30844 0.03430 0.03770 0.04608 0.05105 0.05394 0.06330 0.06473 0.06826 0.07303 0.07563 0.08230 0.08421 0.08761 0.09359 0.09563 0.09766 0.10007 0.10756 0.10927 0.11262 0.12071 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0.35737 0.26442 0.29047 -0.36658 0.10685 -0.03984 -0.09266 0.01502 0.01014 0.01720 0.01167 0.01314 1.10442 0.88510 0.20523 0.20898 0.20683 0.72035 0.50138 0.51248 0.50519 0.53753 0.30802 0.31281 0.27635 -0.41566 -0.06218 0.00726 -0.11078 0.01462 0.01340 0.01457 0.01358 0.01092 1.10430 0.88492 0.21408 0.21535 0.21273 0.73334 0.50527 0.50815 0.50598 0.48846 0.34977 0.32380 0.26471 0.15154 0.02749 -0.01489 -0.01005 0.01250 0.00432 0.01204 0.00665 0.01094 0.27188 0.48007 0.06866 0.00274 0.01162 0.00577 0.00450 0.27215 0.48475 0.04889 -0.01690 0.00757 0.00950 0.00479 0.27423 0.47356 0.07145 0.02157 0.00533 0.00832 0.00987 1.10431 0.88492 0.21427 0.21264 0.21514 0.73571 0.50569 0.50333 0.50938 0.47998 0.35004 0.29710 0.29073 0.11800 -0.00754 0.00083 -0.01521 0.01524 0.00399 0.00791 0.01270 0.00727 0.27256 0.47858 0.07130 0.00444 0.01236 0.00482 0.00460 0.27301 0.47269 0.05992 -0.01315 0.00536 0.00559 0.01122 0.27390 0.48644 0.08041 0.01858 0.00630 0.01127 0.00474 1.10432 0.88488 0.20991 0.21293 0.21795 0.73353 0.49909 0.50676 0.51196 0.50559 0.34029 0.27601 0.34657 0.15344 0.04099 -0.00628 0.00367 0.00906 0.00177 0.01513 0.01330 0.00737 0.27379 0.47436 0.06928 0.00646 0.00518 0.00829 0.00943 0.27169 0.47849 0.04424 -0.01716 0.00492 0.00622 0.01066 0.27124 0.47737 0.06228 -0.00321 0.01201 0.00497 0.00494 1.10431 0.88488 0.21715 0.20267 0.22167 0.73305 0.51079 0.48879 0.52037 0.50791 0.34714 0.27450 0.34158 0.24102 -0.00086 0.05227 -0.00713 0.00967 0.00711 0.00955 0.00930 0.01011 0.27072 0.45637 0.03938 0.00392 0.00673 0.00459 0.01247 0.27289 0.48093 0.06778 0.00717 0.01178 0.00552 0.00507 0.27117 0.48154 0.06957 -0.00237 0.00690 0.00769 0.00733 1.10431 0.88489 0.21696 0.21574 0.20946 0.73488 0.50837 0.50733 0.50142 0.48193 0.32398 0.35268 0.26168 0.09464 -0.02929 0.01192 -0.02475 0.00872 0.00738 0.01472 0.00986 0.00649 0.27328 0.47987 0.06482 -0.00190 0.00480 0.01064 0.00666 0.27245 0.47784 0.07037 -0.00343 0.00681 0.00853 0.00644 0.27405 0.48213 0.07422 0.00559 0.01245 0.00563 0.00484 1.10431 0.88491 0.20686 0.21444 0.22019 0.73446 0.49631 0.50531 0.51606 0.49795 0.26036 0.33131 0.35634 0.22588 0.00882 0.01757 0.02031 0.00552 0.01300 0.00901 0.01155 0.00745 0.27215 0.48211 0.07335 -0.00329 0.00585 0.00786 0.00813 0.27226 0.48753 0.05731 -0.00473 0.00455 0.01119 0.00613 0.27241 0.46331 0.05443 0.00585 0.00636 0.00483 0.01225 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 H C N N B C H H H C H C C C H H H C H H H C H H H C H H H C H H H C H H H -0.489840 0.212788 -0.778364 0.159450 -0.054892 0.465756 -0.374552 0.170027 0.205651 0.200348 0.134436 0.244179 0.022346 0.229584 -0.511417 0.154769 0.189250 0.135663 -0.446426 0.151347 0.185374 0.118361 -0.588257 0.153208 0.200941 0.170402 -0.685849 0.205816 0.148860 0.158174 -0.403320 0.161834 0.160990 0.141103 -0.647907 0.153842 0.165765 0.180558 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 13 14 15 19 23 27 31 35 C C N N B C C C C C C C C C C -0.277052 -0.778364 0.159450 -0.054892 0.465756 0.201475 0.378616 0.022346 0.229584 -0.031735 0.008657 -0.063706 -0.173000 0.060607 -0.147743 0.00000 190.158 2.013 191.211 23.538 -23.430 195.242 175.902 2.388 188.052 15.010 -10.234 178.074 -12.7052 -0.0003 -0.0002 -0.0001 3.9791 4.8350 25.5452 40.9373 54.4391 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 25.2951 40.7822 54.3590 85.7980 96.4014 126.1822 163.9836 184.9154 207.1036 222.4100 231.2248 241.2577 252.6154 265.9515 268.3332 290.3735 309.6985 319.0055 328.0580 358.2310 382.8529 392.4400 401.0535 405.7025 419.6009 513.9597 568.0569 632.3578 680.6339 694.5410 741.9922 794.9500 812.8210 816.6727 860.3651 885.7036 942.8407 950.4508 953.7805 959.6418 960.9663 967.7070 976.0340 1012.4324 1023.8756 1033.9811 1049.5453 1062.2319 1079.4248 1091.5162 1152.0055 1188.7372 1199.1729 1205.2072 1214.6574 1229.2481 1244.2711 1273.7241 1297.8336 1310.0633 1391.3656 1395.7652 1399.5333 1402.3718 1407.1299 1425.8290 1433.6317 1441.7729 1463.1299 1478.5740 1482.8053 1485.0501 1487.9542 1488.6893 1494.1182 1496.6627 1502.9698 1503.6001 1510.4370 1514.7185 1519.2889 1525.0051 1530.0106 1543.3883 1586.2226 3016.1410 3018.0012 3021.8919 3022.5929 3025.5909 3028.7870 3063.3357 3077.6765 3082.3643 3086.5737 3089.9414 3091.2678 3091.9059 3123.7543 3125.8676 3139.7966 3140.4978 3142.0882 3147.0155 3163.0201 3167.8367 3246.5345 3290.1059 2.8030 1.8221 1.5677 2.9773 3.1896 3.3816 1.6889 2.0795 2.1981 3.6933 1.7978 1.5820 1.0994 2.0982 1.2491 1.7843 1.4085 2.3108 2.4043 1.1550 2.7322 2.2531 2.3572 2.1504 2.2287 2.4702 2.4320 3.0664 5.4158 4.5505 4.1117 2.9588 3.7083 1.6906 1.4173 3.1680 2.2292 1.7556 1.6897 1.6191 1.2897 1.2341 1.8816 3.1065 1.4034 1.3831 1.4628 1.5453 3.7961 1.5422 1.3163 1.6241 2.2781 2.4410 2.5717 2.5717 1.9545 2.1194 3.0054 4.4110 1.2099 1.2093 1.2263 1.2378 3.6829 1.2185 1.2633 6.5566 1.2368 1.0471 1.0473 1.0451 1.0462 1.0372 1.0464 1.0483 1.0614 1.0658 1.0568 1.2560 1.0537 1.0604 1.0656 3.2315 3.7748 1.0408 1.0419 1.0402 1.0421 1.0417 1.0418 1.0334 1.1002 1.1000 1.0996 1.0960 1.0966 1.0952 1.1019 1.1011 1.0975 1.1063 1.0983 1.0968 1.1043 1.0933 1.0978 1.0983 0.0011 0.0018 0.0027 0.0129 0.0175 0.0317 0.0268 0.0419 0.0555 0.1076 0.0566 0.0543 0.0413 0.0874 0.0530 0.0886 0.0796 0.1386 0.1525 0.0873 0.2360 0.2044 0.2234 0.2085 0.2312 0.3844 0.4624 0.7224 1.4782 1.2933 1.3337 1.1017 1.4435 0.6643 0.6181 1.4643 1.1676 0.9344 0.9056 0.8785 0.7017 0.6809 1.0561 1.8761 0.8668 0.8713 0.9494 1.0273 2.6060 1.0825 1.0292 1.3522 1.9301 2.0890 2.2356 2.2895 1.7829 2.0259 2.9826 4.4604 1.3801 1.3880 1.4152 1.4342 4.2964 1.4595 1.5298 8.0302 1.5599 1.3488 1.3567 1.3580 1.3648 1.3543 1.3763 1.3835 1.4126 1.4197 1.4206 1.6978 1.4330 1.4530 1.4697 4.5353 5.5960 5.5783 5.5913 5.5968 5.6092 5.6185 5.6306 5.7135 6.1401 6.1578 6.1724 6.1653 6.1743 6.1688 6.3350 6.3389 6.3746 6.4285 6.3884 6.3998 6.5092 6.4640 6.8175 7.0047 1.8676 2.1819 2.8355 0.9901 0.6716 3.1630 0.5039 1.0089 0.2947 1.3070 0.3869 0.4792 0.0589 0.4575 0.1150 0.4095 0.7451 0.4857 1.1242 0.4468 1.0351 0.3700 0.3135 0.1235 0.1315 1.7661 1.0760 17.9089 11.8163 3.3770 15.8509 1.0705 15.5715 5.7258 31.9304 87.1712 12.0601 3.7667 3.1077 18.2334 1.1882 3.6270 95.9415 15.6739 5.4032 3.9682 14.8639 6.4232 13.0326 2.3316 0.3234 122.8951 1.1656 30.5175 10.5799 2.5537 6.9410 22.0985 9.6041 12.2966 1.1246 16.4776 4.9904 6.1368 11.6967 27.8995 4.4781 4.6802 19.9370 1.0732 1.1234 4.2390 2.1349 13.6335 3.3942 6.7131 6.9748 6.3573 4.4995 23.2337 29.2717 26.0031 39.0262 1.9840 151.4087 49.3956 52.1363 20.2049 50.5273 127.7072 58.2828 57.3436 37.4581 25.3702 28.7695 42.4570 106.1245 55.8150 34.5861 50.7628 10.1999 14.4353 17.0710 17.4569 9.2077 25.2212 3.2740 0.3667 0.03 -0.02 -0.05 0.06 -0.03 -0.10 -0.01 0.00 0.01 0.02 -0.04 -0.05 -0.04 0.00 0.05 -0.01 0.02 0.02 0.07 -0.07 -0.11 0.00 -0.07 -0.04 0.16 0.01 -0.15 0.07 -0.18 -0.19 -0.02 -0.03 0.02 -0.03 -0.03 0.04 -0.02 0.04 0.03 0.00 0.00 0.01 0.07 -0.12 0.09 0.06 -0.09 0.06 0.06 -0.15 0.25 0.15 -0.22 0.01 -0.05 0.17 0.12 -0.05 0.15 0.09 -0.10 0.29 0.08 -0.04 0.16 0.26 -0.05 0.04 -0.16 -0.03 -0.04 -0.23 -0.11 0.15 -0.21 -0.04 0.01 -0.19 -0.07 0.01 -0.01 -0.12 0.04 0.01 -0.08 -0.01 -0.07 -0.05 0.02 0.01 0.05 -0.06 -0.02 0.12 -0.07 0.01 0.04 -0.05 -0.01 0.03 -0.11 -0.07 0.02 0.05 0.08 0.02 0.05 0.07 0.08 0.04 0.11 -0.01 0.10 0.09 0.03 -0.00 -0.03 0.08 -0.02 -0.08 -0.03 0.02 0.02 -0.00 0.02 0.00 -0.09 0.04 0.07 -0.01 -0.00 -0.00 0.09 -0.00 -0.08 -0.24 0.09 0.22 0.51 0.26 -0.10 0.05 -0.37 -0.42 -0.08 0.04 0.06 -0.12 0.06 0.10 -0.01 0.00 -0.00 0.01 -0.03 -0.01 -0.06 0.05 -0.02 -0.06 0.06 0.00 -0.07 0.05 -0.07 -0.08 0.08 0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.01 0.02 -0.05 -0.01 0.01 -0.02 -0.05 0.02 0.02 0.06 0.02 0.03 0.06 0.07 -0.01 0.06 0.02 0.04 0.09 0.06 -0.02 -0.03 0.05 -0.01 -0.03 0.07 0.01 -0.04 0.08 -0.04 -0.04 0.02 -0.03 -0.01 -0.02 -0.04 0.01 0.04 -0.06 -0.03 0.03 0.01 -0.01 0.00 -0.08 0.00 0.03 -0.10 -0.00 -0.02 -0.09 0.02 0.00 -0.08 0.01 0.05 -0.01 -0.06 0.11 -0.03 -0.12 -0.03 0.02 0.02 0.04 -0.00 -0.05 -0.10 0.04 0.08 -0.01 0.00 0.00 0.04 0.00 -0.04 0.44 -0.10 -0.40 -0.42 -0.22 -0.10 0.15 0.33 0.36 -0.06 0.03 0.04 -0.09 0.04 0.07 -0.01 0.00 -0.00 0.01 -0.02 0.00 -0.03 0.03 -0.01 -0.03 0.03 -0.00 -0.04 0.02 -0.03 -0.04 0.04 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 0.01 0.01 0.02 0.00 0.01 0.02 0.03 0.01 0.02 0.00 0.02 0.04 0.03 -0.01 -0.02 0.01 -0.00 -0.01 0.03 0.01 -0.04 0.05 -0.03 -0.02 0.03 -0.03 -0.01 0.01 -0.04 0.01 0.05 -0.05 -0.02 0.03 -0.01 -0.02 0.01 -0.05 0.03 0.03 -0.07 0.02 -0.00 -0.06 0.05 -0.01 -0.04 0.04 0.07 -0.07 -0.08 0.12 -0.09 -0.11 0.06 -0.07 -0.08 -0.01 -0.03 0.00 -0.02 -0.03 -0.01 0.05 -0.04 -0.06 -0.07 0.01 0.08 -0.12 0.03 0.12 -0.03 -0.02 0.15 -0.11 0.03 0.03 -0.06 -0.01 0.04 -0.13 0.02 0.10 0.02 0.01 0.01 0.01 -0.00 -0.04 -0.12 0.05 0.03 -0.15 0.15 0.08 -0.21 -0.01 -0.01 -0.10 0.05 0.03 0.06 0.01 0.03 0.06 0.04 0.09 0.13 -0.00 0.02 0.04 0.00 -0.00 0.09 0.05 0.10 0.01 0.01 0.04 0.24 0.08 0.05 0.07 0.09 0.26 -0.16 0.00 -0.05 -0.22 0.05 -0.02 -0.19 -0.08 -0.12 -0.17 0.04 -0.02 0.04 -0.10 -0.06 0.09 -0.13 -0.01 0.02 -0.10 -0.09 0.03 -0.14 -0.10 0.07 0.17 0.03 0.03 0.23 0.06 0.21 0.18 0.03 0.01 0.22 0.06 -0.10 0.05 0.12 -0.18 0.07 0.22 -0.07 0.03 0.07 0.02 0.02 0.00 0.06 -0.01 -0.06 -0.04 -0.01 0.04 0.12 0.00 -0.07 0.17 -0.00 -0.12 0.08 0.03 -0.13 0.17 -0.03 -0.01 0.11 -0.01 -0.10 0.22 -0.03 -0.21 -0.04 0.01 -0.03 0.01 -0.03 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