Gaussian 16 GINC-IRENE4955 PENASFRA h_benzopiperidine_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 156.93539999999996 -1 1 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4/rA:30nHC3C3C3C3HC3HHB4C3NCCCHHCHHCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s10;/rC:4.6413,-.5574,.3374;3.5645,-.4504,.2572;3.021,.7432,-.2038;2.74,-1.5136,.618;1.6376,.9355,-.326;3.6818,1.5587,-.4799;1.3628,-1.3732,.5082;3.1634,-2.4432,.98;.7065,-2.1911,.7868;.9253,2.3084,-.8094;.8645,-.1665,.0406;-.5898,.0462,-.0805;-1.3135,-.9968,-.8678;-1.2406,.322,1.2398;-2.7586,-.5765,-1.0922;-.7679,-1.1176,-1.8037;-1.2567,-1.9324,-.3073;-2.6863,.7474,1.0389;-.6454,1.101,1.7155;-1.1624,-.5955,1.8286;-3.4664,-.2899,.2319;-3.2646,-1.3713,-1.6447;-2.7777,.3161,-1.7276;-3.1377,.9025,2.0212;-2.703,1.7144,.5238;-4.4826,.0636,.0458;-3.5503,-1.2178,.8101;1.7139,3.0737,-1.3277;.3751,2.836,.1575;.0295,2.0446,-1.6362; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_benzopiperidine_hydride.log nprocshared=128 mem=30GB chk=h_benzopiperidine_hydride.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 h_benzopiperidine_hydride 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 30 12 13 14 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0851 1.3903 1.393 1.402 1.0853 1.3887 1.0837 1.6205 1.3951 1.0849 1.3868 1.215 1.2313 1.2473 1.4748 1.4938 1.4977 1.5216 1.0901 1.0921 1.5203 1.0896 1.093 1.5285 1.0922 1.0958 1.5283 1.0922 1.0958 1.0919 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 28 28 29 5 5 7 11 11 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 30 29 30 30 7 12 12 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 119.8132 119.5386 120.6482 122.1675 119.4317 118.4009 119.3026 120.6644 120.0329 125.161 114.557 120.2646 120.2265 118.0931 121.6802 112.062 108.9762 109.5315 110.7983 108.4552 106.8767 125.2282 114.2649 120.4969 114.8582 112.5002 112.4992 110.1832 106.6995 107.6034 112.2903 111.2111 108.6428 110.3763 106.2104 106.8118 112.1556 111.9656 109.0231 111.3315 108.2742 109.0908 111.1062 109.9716 106.9387 111.4255 108.2942 108.8787 111.1185 110.0617 106.924 110.3824 110.1219 109.4886 110.1995 109.5715 107.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 11 11 11 3 3 10 10 4 4 9 9 5 5 7 7 11 11 11 14 14 14 11 11 11 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 30 28 29 30 7 12 7 12 5 12 5 12 13 14 13 14 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 27 -179.9513 0.0064 0.063 -179.9793 -179.7374 0.1855 0.2483 -179.8287 177.9703 -0.5054 -1.9877 179.5366 -179.8928 -0.08 0.1837 179.9966 14.5982 -108.3933 135.0091 -167.0071 70.0015 -46.5961 0.7018 179.5538 -177.8554 0.9966 -0.4247 -179.2101 179.3853 0.5999 127.9565 -101.6225 -53.1318 77.2892 -172.0492 -49.8958 66.5484 57.5293 179.6827 -63.8731 171.1224 49.3239 -66.9359 -57.267 -179.0656 64.6747 -56.0247 -178.4412 65.5207 -174.8124 62.771 -53.2671 63.2035 -59.213 -175.2511 55.3717 177.8772 -66.2048 173.5867 -63.9078 52.0102 -63.4766 59.029 174.947 54.9179 176.817 -65.7835 175.6864 -62.4145 54.985 -66.1133 55.7858 173.1853 -54.6016 -176.4549 66.0502 -175.4682 62.6785 -54.8164 66.2851 -55.5682 -173.0631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00536 0.00580 0.00655 0.00880 0.01163 0.01531 0.01642 0.02126 0.02179 0.02194 0.02220 0.02221 0.02266 0.02325 0.02851 0.02953 0.03964 0.04126 0.04534 0.04838 0.05056 0.05477 0.05543 0.05816 0.06089 0.06257 0.06905 0.07195 0.07919 0.08008 0.08171 0.08251 0.08590 0.09080 0.09326 0.11566 0.11842 0.13326 0.15406 0.15540 0.15901 0.15954 0.16001 0.16025 0.16162 0.16436 0.20251 0.20566 0.21283 0.21910 0.21962 0.22396 0.23167 0.23298 0.23728 0.24656 0.28209 0.28768 0.28991 0.29472 0.31213 0.32512 0.34012 0.34075 0.34211 0.34359 0.34410 0.34528 0.34571 0.34593 0.34825 0.35110 0.35299 0.35387 0.35405 0.35554 0.37614 0.40414 0.42469 0.44871 0.46496 0.47024 0.48258 0.64065 -2.54937023e-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 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 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 2.05315 2.63436 2.62068 2.64899 2.05546 2.63071 2.05247 3.07943 2.68359 2.04938 2.64873 2.33151 2.34206 2.32215 2.68766 2.73529 2.75263 2.88767 2.06534 2.09879 2.87986 2.05630 2.09800 2.88755 2.07035 2.07102 2.88731 2.06952 2.06932 2.06927 2.07649 2.10021 2.10397 2.07896 2.16558 2.06871 2.04861 2.07875 2.11149 2.09294 2.07495 2.01547 2.19259 2.06910 2.11859 2.09547 1.90262 1.92179 1.95756 1.87846 1.92054 1.88123 2.10896 2.08577 2.08828 2.06043 2.00656 1.95756 1.92789 1.89934 1.95488 1.91474 1.89489 1.87111 1.94027 1.89517 1.91621 1.92072 1.90789 1.88267 1.93729 1.90827 1.89265 1.93241 1.91240 1.87947 1.93594 1.90982 1.88689 1.93290 1.91899 1.87781 1.92013 1.93091 1.90327 1.93655 1.90658 1.86525 3.12868 0.01337 -0.00222 -3.11752 -3.13834 0.00837 -0.00746 3.13924 -3.11495 0.00775 0.00064 3.12333 -3.12227 0.01131 0.01427 -3.13533 0.45492 -1.60207 2.58629 -2.66568 1.56052 -0.53431 -0.00381 -3.12578 3.11743 -0.00454 -0.00554 3.11640 3.12793 -0.03331 2.77769 -1.13146 -0.34452 2.02952 -2.84626 -0.74327 1.32234 1.04268 -3.13751 -1.07190 2.82805 0.71265 -1.34182 -1.03659 3.13121 1.07673 -0.98862 -3.12545 1.11300 -3.08237 1.06398 -0.98075 1.16123 -0.97560 -3.02033 0.96508 3.10269 -1.14015 3.06543 -1.08014 0.96020 -1.15311 0.98450 3.02485 0.92824 3.07411 -1.16244 3.05101 -1.08631 0.96033 -1.16164 0.98423 3.03087 -0.91492 -3.05746 1.17375 -3.03906 1.10158 -0.95039 1.17119 -0.97136 -3.02332 -0.00000 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 0.00001 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 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0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00003 -0.00002 -0.00002 0.00005 0.00004 0.00004 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 2.05315 2.63436 2.62068 2.64899 2.05547 2.63070 2.05247 3.07941 2.68360 2.04938 2.64873 2.33150 2.34208 2.32217 2.68766 2.73528 2.75263 2.88766 2.06535 2.09878 2.87986 2.05630 2.09799 2.88755 2.07036 2.07102 2.88732 2.06953 2.06933 2.06927 2.07649 2.10021 2.10397 2.07896 2.16557 2.06871 2.04861 2.07875 2.11149 2.09293 2.07492 2.01548 2.19260 2.06909 2.11860 2.09547 1.90261 1.92180 1.95757 1.87847 1.92056 1.88119 2.10895 2.08577 2.08831 2.06044 2.00654 1.95755 1.92787 1.89933 1.95490 1.91473 1.89489 1.87111 1.94028 1.89517 1.91620 1.92071 1.90790 1.88266 1.93731 1.90828 1.89265 1.93240 1.91240 1.87946 1.93593 1.90985 1.88688 1.93290 1.91899 1.87779 1.92013 1.93091 1.90326 1.93656 1.90657 1.86525 3.12865 0.01341 -0.00226 -3.11750 -3.13831 0.00836 -0.00743 3.13925 -3.11489 0.00775 0.00062 3.12327 -3.12228 0.01132 0.01428 -3.13530 0.45489 -1.60212 2.58628 -2.66567 1.56052 -0.53427 -0.00376 -3.12583 3.11742 -0.00465 -0.00559 3.11645 3.12790 -0.03325 2.77774 -1.13146 -0.34456 2.02943 -2.84627 -0.74331 1.32232 1.04271 -3.13751 -1.07188 2.82804 0.71264 -1.34182 -1.03663 3.13116 1.07670 -0.98863 -3.12547 1.11300 -3.08236 1.06399 -0.98073 1.16124 -0.97560 -3.02032 0.96507 3.10269 -1.14015 3.06544 -1.08013 0.96021 -1.15311 0.98450 3.02485 0.92822 3.07409 -1.16246 3.05100 -1.08631 0.96033 -1.16167 0.98421 3.03084 -0.91487 -3.05742 1.17379 -3.03905 1.10158 -0.95038 1.17122 -0.97133 -3.02330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000250 0.000057 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.055231e-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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 30 12 13 14 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0865 1.394 1.3868 1.4018 1.0877 1.3921 1.0861 1.6296 1.4201 1.0845 1.4016 1.2338 1.2394 1.2288 1.4222 1.4475 1.4566 1.5281 1.0929 1.1106 1.524 1.0881 1.1102 1.528 1.0956 1.0959 1.5279 1.0951 1.095 1.095 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 28 28 29 5 5 7 11 11 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 30 29 30 30 7 12 12 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 120.3331 120.5484 119.1156 124.0783 118.5285 117.3769 119.1036 120.9793 119.9165 118.8857 115.4781 125.6262 118.5505 121.3862 120.0617 109.012 110.1106 112.16 107.6276 110.0391 107.7864 120.8346 119.5061 119.6499 118.054 114.9674 112.1601 110.4597 108.8242 112.0063 109.7064 108.5691 107.2065 111.1694 108.5851 109.7906 110.049 109.3142 107.8689 110.9986 109.336 108.4411 110.719 109.5726 107.6854 110.921 109.4244 108.1109 110.7473 109.9501 107.5904 110.0151 110.6329 109.0492 110.9562 109.2388 106.871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 11 11 11 3 3 10 10 4 4 9 9 5 5 7 7 11 11 11 14 14 14 11 11 11 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 30 28 29 30 7 12 7 12 5 12 5 12 13 14 13 14 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 179.2601 0.7663 -0.1271 -178.6209 -179.8134 0.4793 -0.4276 179.8652 -178.4733 0.444 0.0365 178.9537 -178.8931 0.6483 0.8174 -179.6413 26.0651 -91.7916 148.1835 -152.7323 89.411 -30.6139 -0.2181 -179.0937 178.6156 -0.2601 -0.3173 178.5567 179.2172 -1.9087 159.1498 -64.828 -19.7393 116.2829 -163.0786 -42.5861 75.7647 59.7412 -179.7663 -61.4155 162.0353 40.8321 -76.8805 -59.392 179.4048 61.6923 -56.6437 -179.0753 63.7705 -176.607 60.9614 -56.1929 66.5338 -55.8979 -173.0521 55.2951 177.771 -65.3257 175.6365 -61.8876 55.0157 -66.0683 56.4076 173.3109 53.1843 176.1332 -66.603 174.8101 -62.241 55.0228 -66.5568 56.3921 173.6559 -52.4209 -175.1798 67.2511 -174.1254 63.1157 -54.4534 67.1043 -55.6546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 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 5 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 7 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 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 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 1 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. 30 30 30 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 0 156.93539999999996 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4/rA:30nHC3C3C3C3HC3HHB4C3NCCCHHCHHCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s10;/rC:4.6413,-.5574,.3374;3.5645,-.4504,.2572;3.021,.7432,-.2038;2.74,-1.5136,.618;1.6376,.9354,-.326;3.6818,1.5587,-.4799;1.3628,-1.3732,.5083;3.1634,-2.4432,.98;.7065,-2.1911,.7868;.9253,2.3084,-.8094;.8645,-.1665,.0406;-.5898,.0462,-.0805;-1.3135,-.9968,-.8678;-1.2406,.322,1.2398;-2.7586,-.5765,-1.0922;-.7679,-1.1176,-1.8037;-1.2567,-1.9324,-.3073;-2.6863,.7474,1.0388;-.6454,1.101,1.7155;-1.1624,-.5955,1.8286;-3.4664,-.2899,.2319;-3.2646,-1.3712,-1.6447;-2.7777,.3161,-1.7276;-3.1377,.9025,2.0212;-2.703,1.7144,.5238;-4.4826,.0636,.0458;-3.5503,-1.2178,.8101;1.7139,3.0737,-1.3277;.3751,2.836,.1575;.0295,2.0446,-1.6362; 0.000000 1.085070 0.000000 2.147141 1.390264 0.000000 2.146636 1.392961 2.418177 0.000000 3.419205 2.444116 1.401960 2.846769 0.000000 2.463040 2.143270 1.085312 3.395772 2.142620 0.000000 3.382863 2.400498 2.781385 1.388719 2.470114 3.866596 0.000000 2.480645 2.157443 3.402217 1.083712 3.930472 4.291300 2.146961 0.000000 4.284114 3.388008 3.866270 2.150023 3.446759 4.951512 1.084935 2.477294 0.000000 4.830806 3.964097 2.684795 4.465190 1.620495 2.875565 3.934681 5.548702 4.779157 0.000000 3.808560 2.723515 2.353202 2.380217 1.395111 3.344287 1.386768 3.369025 2.163452 2.617473 0.000000 5.282368 4.197488 3.679460 3.742761 2.410865 4.549009 2.484716 4.626835 2.727226 2.818529 1.474754 0.000000 6.091470 5.035842 4.717670 4.348098 3.568813 5.624451 3.032789 5.054598 2.871302 3.992472 2.501688 1.493787 0.000000 6.015368 4.965008 4.519099 4.427311 3.333474 5.358786 3.191623 5.206561 3.211210 3.582730 2.471519 1.497674 2.487298 0.000000 7.536814 6.466776 5.994538 5.834220 4.711689 6.812712 4.492467 6.545884 4.259650 4.687596 3.818188 2.472888 1.521616 2.924095 0.000000 5.844518 4.843846 4.514207 4.281054 3.490757 5.358662 3.154451 4.996156 3.168129 3.948773 2.640247 2.086983 1.090081 3.399877 2.182171 0.000000 6.090361 5.075311 5.046554 4.123707 4.074514 6.050283 2.799849 4.631902 2.262268 4.795521 2.781860 2.100216 1.092129 2.734257 2.170382 1.772613 0.000000 7.475876 6.412378 5.840976 5.893542 4.538096 6.596772 4.601462 6.663442 4.495445 4.346981 3.800022 2.477925 2.926057 1.520350 2.509837 3.903639 3.322207 0.000000 5.709541 4.717723 4.153782 4.416019 3.067108 4.873784 3.407611 5.254364 3.677983 3.209362 2.586858 2.083615 3.394178 1.089626 3.893973 4.161979 3.696835 2.179046 0.000000 5.992427 4.983452 4.839827 4.187789 3.850499 5.782428 2.953792 4.779803 2.669109 4.444110 2.736737 2.093909 2.730237 1.092957 3.328543 3.690783 2.521503 2.179246 1.777131 0.000000 8.112832 7.032812 6.583547 6.337662 5.278611 7.417600 4.956895 7.010689 4.619016 5.207912 4.336913 2.913003 2.518681 2.518877 1.528512 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0.00377 0.00368 0.25662 0.54025 0.32156 0.00929 0.00297 0.00316 0.00591 0.25989 0.53175 0.32997 0.01625 0.00605 0.00226 0.00386 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 H C C C C H C H H B C N C C C H H C H H C H H H H H H H H H 0.165626 -0.462670 -0.210009 -0.387512 0.371256 0.193366 0.022046 0.187507 0.142733 -0.302361 -0.564119 0.440692 -0.010682 -0.377900 -0.625067 0.166680 0.117176 -0.358191 0.067895 0.144791 -0.278016 0.170292 0.169292 0.165932 0.155472 0.170567 0.130210 -0.115211 -0.139754 -0.150042 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.284661 -0.276898 -0.263900 -0.235337 -0.207183 0.075132 0.081520 0.088895 0.090952 0.098795 1.152242 1.165360 0.839736 1.096797 1.410353 0.132744 0.110648 0.109059 0.125884 0.108181 5.066274202841D+02 -5.8253 -8.9182 1.1876 10.7181 -98.2793 -113.8191 -91.9440 -7.7032 0.9965 3.9308 3.0681 -12.4716 9.4035 -7.7032 0.9965 3.9308 -36.7702 -109.0228 -2.2551 -36.5095 -13.3577 0.5733 -20.0773 -11.7164 8.0305 1.8385 -2867.1030 -1315.9625 -293.7458 -52.7911 17.2060 -130.9142 0.5473 1.6908 -16.4066 -685.3934 -553.1160 -252.6879 -3.4589 14.6081 -15.0157 0 -509.0538158 3.994E-9 1.13E-5 2.2810765,-9.2723384,6.9912619,-5.7271143,0.7408705,2.9224499 C01 [X(C11H17B1N1)] -2.2790331 -3.5817693 0.4978074 -0.000000104 0.000001343 0.000001601 0.000002843 0.000002982 -0.000001460 0.000000555 0.000006061 0.000016793 -0.000004261 -0.000002453 -0.000009869 -0.000001964 0.000004085 0.000016335 0.000000124 0.000003351 0.000020458 0.000007734 0.000003597 -0.000010484 0.000000351 -0.000000663 -0.000021411 0.000001459 -0.000001564 -0.000022783 0.000012277 0.000000888 0.000012996 -0.000007994 -0.000004777 -0.000008387 0.000002013 0.000001599 -0.000008494 0.000002204 0.000002898 -0.000008794 -0.000000599 -0.000010751 0.000002770 0.000006585 0.000009463 -0.000009800 0.000003216 0.000013677 -0.000021161 -0.000000352 -0.000002882 -0.000025855 0.000000489 -0.000007151 0.000010985 -0.000003675 -0.000013291 0.000014127 -0.000002171 -0.000019452 -0.000003851 -0.000002793 -0.000003038 -0.000010917 0.000001461 0.000010479 -0.000024631 0.000002490 0.000018498 -0.000009221 -0.000006216 -0.000014234 0.000008743 0.000000021 0.000002969 0.000012742 -0.000000122 -0.000000592 -0.000006547 -0.000000643 -0.000011345 -0.000014677 -0.000001662 0.000006261 0.000038221 -0.000007277 -0.000006054 0.000035338 -0.000003988 0.000010092 0.000027233 156.93539999999996 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4/rA:30nHC3C3C3C3HC3HHB4C3NCCCHHCHHCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s10;/rC:4.6661,-.5167,.1203;3.5824,-.4483,.0845;2.9588,.7928,-.0344;2.8016,-1.593,.1434;1.57,.9706,-.1027;3.5809,1.6823,-.1026;1.4159,-1.4708,.0912;3.2557,-2.5754,.2338;.8134,-2.3702,.1562;.9772,2.4783,-.2787;.7976,-.219,-.0328;-.6201,-.1394,-.1136;-1.3479,-1.3299,-.4986;-1.2605,.5632,.99;-2.7675,-.9703,-.9351;-.8201,-1.8144,-1.3239;-1.4087,-2.0667,.3302;-2.6784,.9858,.6248;-.6626,1.438,1.2377;-1.2918,-.0925,1.8854;-3.5055,-.2156,.1696;-3.3063,-1.8849,-1.2063;-2.706,-.3421,-1.8311;-3.1459,1.4748,1.4859;-2.6165,1.7239,-.1817;-4.4967,.0988,-.1736;-3.6626,-.8909,1.0221;1.8247,3.1809,-.8359;.7467,2.9779,.8318;-.07,2.4925,-.9215; Gaussian 16 GINC-IRENE4955 PENASFRA h_benzopiperidine_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 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 0 156.93539999999996 AuxInfo=1/0/N:21,2,4,15,18,3,7,13,14,5,11,10,12/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4/rA:30nHC3C3C3C3HC3HHB4C3NCCCHHCHHCHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s5s7;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s18;s18;s21;s21;s10;s10;s10;/rC:4.6661,-.5167,.1203;3.5824,-.4483,.0845;2.9588,.7928,-.0344;2.8016,-1.593,.1434;1.57,.9706,-.1027;3.5809,1.6823,-.1026;1.4159,-1.4708,.0912;3.2557,-2.5754,.2338;.8134,-2.3702,.1562;.9772,2.4783,-.2787;.7976,-.219,-.0328;-.6201,-.1394,-.1136;-1.3479,-1.3299,-.4986;-1.2605,.5632,.99;-2.7675,-.9703,-.9351;-.8201,-1.8144,-1.3239;-1.4087,-2.0667,.3302;-2.6784,.9858,.6248;-.6626,1.438,1.2377;-1.2918,-.0925,1.8854;-3.5055,-.2156,.1696;-3.3063,-1.8849,-1.2063;-2.706,-.3421,-1.8311;-3.1459,1.4748,1.4859;-2.6165,1.7239,-.1817;-4.4967,.0988,-.1736;-3.6626,-.8909,1.0221;1.8247,3.1809,-.8359;.7467,2.9779,.8318;-.07,2.4925,-.9215; h_benzopiperidine_hydride 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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 30 12 13 14 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0865 1.394 1.3868 1.4018 1.0877 1.3921 1.0861 1.6296 1.4201 1.0845 1.4016 1.2338 1.2394 1.2288 1.4222 1.4475 1.4566 1.5281 1.0929 1.1106 1.524 1.0881 1.1102 1.528 1.0956 1.0959 1.5279 1.0951 1.095 1.095 1.0988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 28 28 29 5 5 7 11 11 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 30 29 30 30 7 12 12 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 120.3331 120.5484 119.1156 124.0783 118.5285 117.3769 119.1036 120.9793 119.9165 118.8857 115.4781 125.6262 118.5505 121.3862 120.0617 109.012 110.1106 112.16 107.6276 110.0391 107.7864 120.8346 119.5061 119.6499 118.054 114.9674 112.1601 110.4597 108.8242 112.0063 109.7064 108.5691 107.2065 111.1694 108.5851 109.7906 110.049 109.3142 107.8689 110.9986 109.336 108.4411 110.719 109.5726 107.6854 110.921 109.4244 108.1109 110.7473 109.9501 107.5904 110.0151 110.6329 109.0492 110.9562 109.2388 106.871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 11 11 11 3 3 10 10 4 4 9 9 5 5 7 7 11 11 11 14 14 14 11 11 11 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 30 28 29 30 7 12 7 12 5 12 5 12 13 14 13 14 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 27 179.2601 0.7663 -0.1271 -178.6209 -179.8134 0.4793 -0.4276 179.8652 -178.4733 0.444 0.0365 178.9537 -178.8931 0.6483 0.8174 -179.6413 26.0651 -91.7916 148.1835 -152.7323 89.411 -30.6139 -0.2181 -179.0937 178.6156 -0.2601 -0.3173 178.5567 179.2172 -1.9087 159.1498 -64.828 -19.7393 116.2829 -163.0786 -42.5861 75.7647 59.7412 -179.7663 -61.4155 162.0353 40.8321 -76.8805 -59.392 179.4048 61.6923 -56.6437 -179.0753 63.7705 -176.607 60.9614 -56.1929 66.5338 -55.8979 -173.0521 55.2951 177.771 -65.3257 175.6365 -61.8876 55.0157 -66.0683 56.4076 173.3109 53.1843 176.1332 -66.603 174.8101 -62.241 55.0228 -66.5568 56.3921 173.6559 -52.4209 -175.1798 67.2511 -174.1254 63.1157 -54.4534 67.1043 -55.6546 -173.2238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00478 0.00523 0.00621 0.00916 0.01047 0.01253 0.01663 0.01723 0.01854 0.02100 0.02217 0.02408 0.02474 0.02652 0.03046 0.03481 0.03752 0.03873 0.03922 0.04076 0.04376 0.04474 0.04879 0.04991 0.05324 0.05628 0.06160 0.06308 0.06798 0.06944 0.07783 0.07899 0.08435 0.08858 0.09122 0.10206 0.10300 0.10836 0.11684 0.11817 0.12203 0.12360 0.12589 0.13265 0.16543 0.17571 0.18017 0.18135 0.18691 0.19090 0.19206 0.19947 0.20395 0.21897 0.23032 0.23459 0.25468 0.25845 0.26631 0.27101 0.29026 0.29237 0.29275 0.32400 0.32975 0.33061 0.33190 0.33371 0.33589 0.33705 0.34098 0.34946 0.35301 0.35402 0.35537 0.35635 0.35906 0.36470 0.39630 0.44920 0.46734 0.48706 0.51162 0.68965 Angle between quadratic step and forces= 51.38 degrees. 1 2 0.00004568 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 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 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 2.05315 2.63436 2.62068 2.64899 2.05546 2.63071 2.05247 3.07943 2.68359 2.04938 2.64873 2.33151 2.34206 2.32215 2.68766 2.73529 2.75263 2.88767 2.06534 2.09879 2.87986 2.05630 2.09800 2.88755 2.07035 2.07102 2.88731 2.06952 2.06932 2.06927 2.07649 2.10021 2.10397 2.07896 2.16558 2.06871 2.04861 2.07875 2.11149 2.09294 2.07495 2.01547 2.19259 2.06910 2.11859 2.09547 1.90262 1.92179 1.95756 1.87846 1.92054 1.88123 2.10896 2.08577 2.08828 2.06043 2.00656 1.95756 1.92789 1.89934 1.95488 1.91474 1.89489 1.87111 1.94027 1.89517 1.91621 1.92072 1.90789 1.88267 1.93729 1.90827 1.89265 1.93241 1.91240 1.87947 1.93594 1.90982 1.88689 1.93290 1.91899 1.87781 1.92013 1.93091 1.90327 1.93655 1.90658 1.86525 3.12868 0.01337 -0.00222 -3.11752 -3.13834 0.00837 -0.00746 3.13924 -3.11495 0.00775 0.00064 3.12333 -3.12227 0.01131 0.01427 -3.13533 0.45492 -1.60207 2.58629 -2.66568 1.56052 -0.53431 -0.00381 -3.12578 3.11743 -0.00454 -0.00554 3.11640 3.12793 -0.03331 2.77769 -1.13146 -0.34452 2.02952 -2.84626 -0.74327 1.32234 1.04268 -3.13751 -1.07190 2.82805 0.71265 -1.34182 -1.03659 3.13121 1.07673 -0.98862 -3.12545 1.11300 -3.08237 1.06398 -0.98075 1.16123 -0.97560 -3.02033 0.96508 3.10269 -1.14015 3.06543 -1.08014 0.96020 -1.15311 0.98450 3.02485 0.92824 3.07411 -1.16244 3.05101 -1.08631 0.96033 -1.16164 0.98423 3.03087 -0.91492 -3.05746 1.17375 -3.03906 1.10158 -0.95039 1.17119 -0.97136 -3.02332 -0.00000 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 0.00001 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 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0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00004 -0.00002 -0.00003 0.00005 0.00004 0.00004 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00003 0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00006 -0.00008 -0.00002 -0.00001 0.00003 -0.00000 -0.00003 -0.00003 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00000 0.00003 0.00001 0.00003 -0.00000 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00003 -0.00007 -0.00008 0.00002 -0.00004 -0.00005 0.00005 0.00004 -0.00003 0.00000 -0.00006 -0.00004 0.00003 -0.00002 0.00005 0.00005 -0.00003 -0.00001 -0.00009 -0.00003 -0.00005 -0.00003 0.00005 0.00003 0.00004 0.00000 -0.00000 0.00001 -0.00006 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00004 -0.00002 -0.00003 0.00005 0.00004 0.00004 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 2.05315 2.63436 2.62068 2.64899 2.05547 2.63070 2.05247 3.07940 2.68360 2.04938 2.64873 2.33148 2.34210 2.32216 2.68766 2.73529 2.75264 2.88766 2.06535 2.09878 2.87986 2.05630 2.09799 2.88755 2.07036 2.07103 2.88732 2.06952 2.06933 2.06927 2.07649 2.10021 2.10397 2.07896 2.16557 2.06871 2.04862 2.07875 2.11149 2.09293 2.07493 2.01549 2.19260 2.06909 2.11860 2.09547 1.90263 1.92178 1.95758 1.87847 1.92060 1.88114 2.10894 2.08576 2.08831 2.06043 2.00653 1.95754 1.92786 1.89934 1.95490 1.91473 1.89489 1.87111 1.94027 1.89517 1.91619 1.92071 1.90790 1.88266 1.93731 1.90828 1.89265 1.93240 1.91240 1.87946 1.93593 1.90986 1.88688 1.93290 1.91900 1.87779 1.92013 1.93091 1.90326 1.93656 1.90656 1.86525 3.12866 0.01340 -0.00225 -3.11750 -3.13831 0.00836 -0.00743 3.13925 -3.11492 0.00775 0.00061 3.12328 -3.12229 0.01132 0.01427 -3.13530 0.45485 -1.60215 2.58631 -2.66572 1.56046 -0.53426 -0.00377 -3.12580 3.11743 -0.00460 -0.00558 3.11643 3.12791 -0.03326 2.77774 -1.13149 -0.34453 2.02943 -2.84629 -0.74332 1.32231 1.04273 -3.13749 -1.07186 2.82805 0.71265 -1.34181 -1.03665 3.13114 1.07668 -0.98863 -3.12547 1.11299 -3.08237 1.06398 -0.98074 1.16123 -0.97560 -3.02033 0.96509 3.10271 -1.14014 3.06545 -1.08012 0.96022 -1.15310 0.98452 3.02486 0.92821 3.07409 -1.16246 3.05100 -1.08631 0.96033 -1.16168 0.98421 3.03084 -0.91487 -3.05742 1.17379 -3.03905 1.10158 -0.95039 1.17122 -0.97133 -3.02330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000220 0.000046 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.287388e-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 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 12 13 13 13 14 14 14 15 15 15 18 18 18 21 21 2 3 4 5 6 7 8 10 11 9 11 28 29 30 12 13 14 15 16 17 18 19 20 21 22 23 21 24 25 26 27 1.0865 1.394 1.3868 1.4018 1.0877 1.3921 1.0861 1.6296 1.4201 1.0845 1.4016 1.2338 1.2394 1.2288 1.4222 1.4475 1.4566 1.5281 1.0929 1.1106 1.524 1.0881 1.1102 1.528 1.0956 1.0959 1.5279 1.0951 1.095 1.095 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 28 28 29 5 5 7 11 11 13 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 14 14 14 21 21 24 15 15 15 18 18 26 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 3 4 4 5 6 6 7 8 8 10 11 11 9 11 11 28 29 30 29 30 30 7 12 12 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 120.3331 120.5484 119.1156 124.0783 118.5285 117.3769 119.1036 120.9793 119.9165 118.8857 115.4781 125.6262 118.5505 121.3862 120.0617 109.012 110.1106 112.16 107.6276 110.0391 107.7864 120.8346 119.5061 119.6499 118.054 114.9674 112.1601 110.4597 108.8242 112.0063 109.7064 108.5691 107.2065 111.1694 108.5851 109.7906 110.049 109.3142 107.8689 110.9986 109.336 108.4411 110.719 109.5726 107.6854 110.921 109.4244 108.1109 110.7473 109.9501 107.5904 110.0151 110.6329 109.0492 110.9562 109.2388 106.871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 11 11 11 3 3 10 10 4 4 9 9 5 5 7 7 11 11 11 14 14 14 11 11 11 13 13 13 12 12 12 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 22 22 22 23 23 23 14 14 14 24 24 24 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 5 6 5 6 7 8 7 8 10 11 10 11 9 11 9 11 28 29 30 28 29 30 7 12 7 12 5 12 5 12 13 14 13 14 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 15 26 27 15 26 27 15 26 179.2601 0.7663 -0.1271 -178.6209 -179.8134 0.4793 -0.4276 179.8652 -178.4733 0.444 0.0365 178.9537 -178.8931 0.6483 0.8174 -179.6413 26.0651 -91.7916 148.1835 -152.7323 89.411 -30.6139 -0.2181 -179.0937 178.6156 -0.2601 -0.3173 178.5567 179.2172 -1.9087 159.1498 -64.828 -19.7393 116.2829 -163.0786 -42.5861 75.7647 59.7412 -179.7663 -61.4155 162.0353 40.8321 -76.8805 -59.392 179.4048 61.6923 -56.6437 -179.0753 63.7705 -176.607 60.9614 -56.1929 66.5338 -55.8979 -173.0521 55.2951 177.771 -65.3257 175.6365 -61.8876 55.0157 -66.0683 56.4076 173.3109 53.1843 176.1332 -66.603 174.8101 -62.241 55.0228 -66.5568 56.3921 173.6559 -52.4209 -175.1798 67.2511 -174.1254 63.1157 -54.4534 67.1043 -55.6546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.086481 0.000000 2.157226 1.394043 0.000000 2.152975 1.386802 2.397482 0.000000 3.442074 2.469468 1.401784 2.854728 0.000000 2.462325 2.138883 1.087705 3.375711 2.133159 0.000000 3.387527 2.395669 2.742231 1.392112 2.453931 3.829768 0.000000 2.498096 2.157193 3.391869 1.086122 3.940759 4.283400 2.150772 0.000000 4.275525 3.371319 3.826613 2.134755 3.435178 4.914160 1.084486 2.452175 0.000000 4.768368 3.934998 2.612928 4.481283 1.629562 2.728358 3.990545 5.567293 4.870708 0.000000 3.883002 2.796697 2.386276 2.436192 1.420097 3.371479 1.401649 3.415634 2.159544 2.714424 0.000000 5.304870 4.218521 3.699154 3.726566 2.455396 4.579059 2.441264 4.591020 2.665377 3.071022 1.422250 0.000000 6.100255 5.042330 4.823763 4.207135 3.736765 5.789980 2.829513 4.825096 2.486424 4.467323 2.460545 1.447453 0.000000 6.086614 5.029538 4.347858 4.676139 3.061275 5.087756 3.479605 5.551484 3.687935 3.206952 2.427650 1.456627 2.409863 0.000000 7.521867 6.452378 6.058873 5.706649 4.824333 6.930528 4.336380 6.342099 3.996684 5.132916 3.753470 2.444679 1.528087 2.886042 0.000000 5.819710 4.819970 4.768704 3.913951 3.867927 5.752257 2.668368 4.429259 2.273324 4.769763 2.613332 2.076177 1.092932 3.346850 2.157745 0.000000 6.272984 5.252673 5.233002 4.241019 4.276159 6.256132 2.896641 4.693116 2.249495 5.169199 2.900627 2.129172 1.110632 2.715463 2.156259 1.773740 0.000000 7.513536 6.445574 5.678810 6.075493 4.310207 6.339793 4.804355 6.931702 4.865615 4.050586 3.737099 2.459163 2.897264 1.523954 2.503498 3.884762 3.319065 0.000000 5.784873 4.786243 3.892146 4.731304 2.645652 4.456861 3.754412 5.698169 4.224997 2.463881 2.547924 2.077538 3.338510 1.088148 3.866775 4.143082 3.696390 2.154879 0.000000 6.228379 5.208432 4.747288 4.694921 3.643168 5.553921 3.528511 5.438117 3.551026 4.054763 2.839196 2.109366 2.686527 1.110212 3.302026 3.672452 2.515854 2.161991 1.777078 0.000000 8.177320 7.092219 6.545616 6.455818 5.219377 7.341229 5.079513 7.161530 4.826536 5.249074 4.307842 2.900237 2.518601 2.513921 1.528025 3.463845 2.801597 1.527900 3.457917 2.803413 0.000000 8.197002 7.154257 6.913319 6.262021 5.757616 7.834341 4.914600 6.753554 4.366175 6.184371 4.581924 3.384678 2.154995 3.873322 1.095584 2.489893 2.448379 3.462356 4.899396 4.102316 2.172486 0.000000 7.628043 6.574568 6.050290 5.983072 4.795318 6.827286 4.686018 6.692842 4.522023 4.891913 3.940078 2.709531 2.143743 3.296646 1.095937 2.445726 3.054230 2.791958 4.094104 3.984218 2.158225 1.769435 0.000000 8.176710 7.136681 6.327977 6.825438 5.001733 6.914949 5.606374 7.678112 5.676990 4.595747 4.552626 3.397604 3.877796 2.152171 3.461710 4.911562 4.110452 1.095143 2.495936 2.460420 2.172399 4.308330 3.807484 0.000000 7.625471 6.573849 5.654394 6.361053 4.254438 6.198057 5.151707 7.289714 5.351608 3.673312 3.930997 2.731643 3.321925 2.135195 2.801649 4.129314 4.011153 1.095039 2.431896 3.053996 2.162250 3.814339 2.645119 1.767282 0.000000 9.188150 8.101680 7.488964 7.498503 6.129407 8.231666 6.123046 8.210817 5.865285 5.969640 5.305653 3.884313 3.472955 3.470274 2.170970 4.301245 3.805083 2.174921 4.299451 3.814017 1.095010 2.533549 2.479533 2.543990 2.485178 0.000000 8.385715 7.318752 6.913229 6.561296 5.666570 7.768821 5.195501 7.163940 4.792945 5.879728 4.632186 3.333318 2.804059 2.808123 2.153671 3.799478 2.634581 2.155998 3.803956 2.646298 1.098831 2.465943 3.058862 2.465503 3.062776 1.762066 0.000000 4.760246 4.136160 2.762545 4.970193 2.342566 2.422317 4.760706 6.027204 5.728968 1.233782 3.641274 4.186055 5.525063 4.438946 6.191175 5.673332 6.273103 5.218193 3.677467 5.275699 6.399841 7.219868 5.824903 5.745251 4.719621 7.063828 7.081057 0.000000 5.299134 4.509897 3.227797 5.058646 2.362270 3.253422 4.559311 6.123157 5.391023 1.239363 3.312147 3.532664 4.971366 3.143954 5.573157 5.483498 5.508681 3.967668 2.126520 3.833174 5.358897 6.650371 5.480374 4.223640 3.729685 6.065697 5.869007 1.996084 0.000000 5.707153 4.795897 3.584643 5.105983 2.382461 3.828368 4.352078 6.170832 5.058379 1.228829 2.982355 2.807477 4.052442 2.965293 4.389474 4.390244 4.913741 3.385905 2.474848 4.006649 4.508484 5.451243 3.976276 4.036312 2.760852 5.087649 5.303851 2.017737 1.994111 0.000000 1.6621694 0.5225821 0.4293219 1 -509.053815761 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.83D-14 1.08D-09 XBig12= 8.99D+01 3.62D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.83D-14 1.08D-09 XBig12= 8.16D+00 3.71D-01. 90 vectors produced by pass 2 Test12= 1.83D-14 1.08D-09 XBig12= 1.97D-01 4.73D-02. 90 vectors produced by pass 3 Test12= 1.83D-14 1.08D-09 XBig12= 2.29D-03 7.00D-03. 90 vectors produced by pass 4 Test12= 1.83D-14 1.08D-09 XBig12= 1.82D-05 5.89D-04. 90 vectors produced by pass 5 Test12= 1.83D-14 1.08D-09 XBig12= 1.35D-07 3.84D-05. 89 vectors produced by pass 6 Test12= 1.83D-14 1.08D-09 XBig12= 8.92D-10 2.15D-06. 36 vectors produced by pass 7 Test12= 1.83D-14 1.08D-09 XBig12= 5.51D-12 1.85D-07. 3 vectors produced by pass 8 Test12= 1.83D-14 1.08D-09 XBig12= 3.03D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 668 with 93 vectors. Isotropic polarizability for W= 0.000000 191.73 Bohr**3. 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3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 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 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 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 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 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 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|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 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|5 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 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|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 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 0.27353 0.50175 0.05992 -0.02536 0.01373 0.00433 0.00648 1.10438 0.88474 0.22660 0.23985 0.17409 0.75088 0.51072 0.53463 0.44186 0.44533 0.23725 0.15895 0.39365 0.21921 0.09128 -0.03818 0.02816 0.00382 0.00342 0.01215 0.02322 0.01664 1.10445 0.88470 0.23651 0.22948 0.16840 0.75647 0.52871 0.51972 0.42901 0.45372 0.21443 0.20748 0.38136 -0.10188 -0.06732 0.16857 0.03603 0.00374 0.00827 0.00604 0.01618 0.02593 1.10438 0.88475 0.23612 0.22982 0.17457 0.75091 0.52864 0.51571 0.44284 0.43725 0.17862 0.23609 0.39058 0.09488 0.02644 0.06531 0.03066 0.00370 0.01124 0.00516 0.01968 0.02016 1.10462 0.88470 0.22881 0.24082 0.14670 0.76447 0.52520 0.55605 0.38345 0.50687 0.16530 0.20444 0.31903 -0.10924 -0.23693 -0.06787 -0.04520 0.00350 0.00889 0.00927 0.01747 0.01838 0.27439 0.49132 0.06483 -0.04799 0.00683 0.01146 0.00579 1.10436 0.88472 0.23521 0.22972 0.17710 0.74930 0.52570 0.51568 0.44689 0.44332 0.20280 0.21701 0.40569 -0.17051 -0.08169 0.01382 0.02263 0.00399 0.00932 0.00594 0.01539 0.02156 0.27359 0.50116 0.05638 -0.04331 0.00600 0.01205 0.00661 0.27466 0.49259 0.07147 -0.00700 0.00795 0.01088 0.00673 1.13181 0.85521 0.17253 0.16019 0.16503 0.59058 0.37450 0.36125 0.36766 0.31124 0.26298 0.14806 0.26294 0.05581 -0.02445 0.00393 0.03922 0.01115 0.01219 0.01096 0.01508 0.01449 1.10454 0.88476 0.20391 0.24337 0.17366 0.75804 0.48787 0.54430 0.44249 0.41817 0.06235 0.18774 0.36657 0.66519 -0.01719 -0.05232 -0.00491 0.00538 0.01747 0.01052 0.03359 0.02862 1.09533 0.89600 0.23484 0.26949 0.28888 0.84110 0.55491 0.61450 0.64816 0.69747 0.31376 0.40811 0.50108 -0.44951 -0.22725 -0.11271 -0.04898 0.00648 0.00700 0.00455 0.00872 0.00740 1.10442 0.88493 0.21214 0.19855 0.21748 0.74157 0.51218 0.48523 0.51810 0.45605 0.24704 0.23013 0.32046 -0.16040 -0.00301 -0.04306 0.00637 0.00962 0.01397 0.02332 0.01793 0.01768 1.10442 0.88492 0.21476 0.21995 0.19381 0.74351 0.51659 0.52268 0.47917 0.44867 0.25191 0.30914 0.22985 0.11942 -0.01539 0.02664 0.04704 0.01993 0.01361 0.01989 0.01120 0.01618 1.10432 0.88500 0.21005 0.21527 0.21263 0.73633 0.50909 0.51217 0.51046 0.47185 0.23659 0.32738 0.29306 0.25712 0.05878 0.07796 -0.05082 0.01094 0.01032 0.01418 0.01037 0.01204 0.27568 0.47815 0.06365 -0.00514 0.00632 0.00543 0.00922 0.27328 0.48238 0.10026 0.00721 0.00376 0.00697 0.00897 1.10430 0.88502 0.21065 0.21099 0.21723 0.73588 0.51253 0.50841 0.51564 0.47020 0.22766 0.26759 0.34772 0.10438 -0.02699 -0.05202 0.06121 0.00737 0.00940 0.01664 0.01177 0.01260 0.27307 0.45069 0.05242 0.13171 0.00803 0.01193 0.00424 0.27306 0.48524 0.09284 -0.01536 0.00386 0.00680 0.00876 1.10432 0.88507 0.21318 0.21181 0.21170 0.73301 0.50779 0.51311 0.50988 0.48183 0.31858 0.25795 0.28166 0.04884 0.00561 -0.03706 -0.02862 0.00977 0.00913 0.01718 0.01246 0.01080 0.27389 0.48952 0.05759 -0.01310 0.00659 0.01005 0.00517 0.27289 0.48067 0.05081 0.00502 0.00439 0.00741 0.00951 0.27366 0.49020 0.05784 -0.00956 0.00609 0.00629 0.00955 0.27268 0.47316 0.04868 0.02852 0.00447 0.00786 0.00916 0.27419 0.48905 0.05978 -0.01544 0.01108 0.00532 0.00546 0.27340 0.48674 0.06935 0.01923 0.00438 0.00742 0.00926 0.25918 0.54222 0.34629 -0.04442 0.00448 0.00377 0.00368 0.25662 0.54025 0.32156 0.00929 0.00297 0.00316 0.00591 0.25989 0.53175 0.32997 0.01625 0.00605 0.00226 0.00386 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 H C C C C H C H H B C N C C C H H C H H C H H H H H H H H H 0.165626 -0.462670 -0.210009 -0.387512 0.371257 0.193366 0.022046 0.187507 0.142733 -0.302361 -0.564119 0.440692 -0.010682 -0.377900 -0.625067 0.166680 0.117176 -0.358191 0.067895 0.144791 -0.278016 0.170292 0.169292 0.165932 0.155472 0.170567 0.130210 -0.115211 -0.139754 -0.150042 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 11 12 13 14 15 18 21 C C C C C B C N C C C C C -0.297044 -0.016644 -0.200005 0.371257 0.164779 -0.707368 -0.564119 0.440692 0.273174 -0.165214 -0.285482 -0.036787 0.022761 -1.00000 231.563 -2.478 202.797 -2.199 -2.282 140.820 194.251 -1.200 187.804 -0.448 -3.688 142.340 -20.3418 0.0001 0.0002 0.0004 17.3073 32.3804 86.9771 102.7204 146.5063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 86.9158 102.2713 146.1338 201.6415 237.7483 277.0466 283.5649 300.0612 323.2605 357.5959 412.5709 466.0658 467.2698 476.1773 502.0460 541.3431 574.0346 636.5806 714.1214 726.1578 774.8081 786.2515 836.4228 853.6064 860.0805 881.2271 889.6039 912.5653 938.9197 955.5471 958.4510 985.3632 991.9561 1052.9440 1072.3285 1081.2411 1087.9246 1106.6075 1147.0964 1163.7254 1172.6820 1176.7480 1184.2470 1185.2120 1189.7079 1222.6041 1257.1299 1271.7776 1298.6526 1303.5906 1308.6310 1330.0802 1358.6949 1373.1385 1389.5224 1396.7909 1397.9020 1439.0641 1470.2361 1479.5394 1483.4585 1492.5392 1497.8654 1509.2992 1515.4676 1623.0434 1643.6226 2262.3224 2305.7439 2351.4474 2872.2183 2881.6767 3011.9537 3034.4032 3044.1160 3068.9992 3081.5384 3085.4416 3096.4742 3147.9728 3148.3087 3162.0934 3178.1167 3196.2177 3.1320 3.4893 3.4219 2.6972 2.2564 1.4884 1.8921 3.0768 2.9911 2.1603 1.8969 2.7841 2.8547 2.8359 2.4931 2.9608 3.2918 3.6232 3.5245 1.6126 2.1917 3.1560 1.4546 1.4103 2.4531 1.4131 1.3693 1.7929 2.3238 2.0989 1.8664 1.3127 1.2832 2.7207 2.0129 2.8577 1.4608 2.0217 1.4311 2.0881 1.8229 1.3362 1.2614 1.1092 1.2552 1.1172 1.9927 2.0272 1.3736 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