Gaussian 16 GINC-IRENE5726 PENASFRA h_benzopiperidine 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=300 156.9354 0 1 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,11,23/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3/rA:29nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s13;s12;s12;s11;s11;/rC:-.6201,.9571,.6819;.7575,1.091,.8132;1.4594,2.1913,.3046;.7102,3.2361,-.2918;-.6786,3.1055,-.4102;-1.3315,1.9701,.0564;-1.1273,.0783,1.0632;1.3142,.2936,1.2966;-1.2672,3.8989,-.8524;-2.4085,1.8954,-.0515;3.0249,2.08,.288;.6538,5.2795,-1.6432;2.1336,5.1331,.2655;1.615,6.2316,-2.3498;3.1369,6.084,-.374;2.4365,7.0331,-1.3437;1.0412,6.8974,-3.001;2.2847,5.6448,-2.9881;3.6525,6.6421,.4131;3.8888,5.4983,-.9125;3.1647,7.6668,-1.8574;1.7711,7.7007,-.7814;1.377,4.3905,-.7452;2.6457,4.4311,.9243;1.4357,5.7107,.9;-.1051,5.871,-1.0974;.1291,4.674,-2.3848;3.6744,2.4195,-.6368;3.5834,1.5417,1.1772; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_benzopiperidine.log nprocshared=128 mem=30GB chk=h_benzopiperidine.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 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 1.3903 1.3869 1.084 1.4007 1.086 1.4172 1.5696 1.3999 1.4081 1.3904 1.0823 1.085 1.18 1.18 1.5264 1.4559 1.1061 1.0918 1.5231 1.4647 1.0904 1.106 1.5264 1.0939 1.0956 1.5269 1.094 1.0948 1.0934 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 118.7218 120.5597 120.7184 122.5341 118.64 118.7865 117.8436 116.6104 125.1041 119.4228 119.311 121.2646 120.9041 120.3777 118.7086 120.4606 120.2449 119.2767 122.4716 119.7669 117.4732 110.7067 109.0793 109.5176 111.2847 108.6046 107.5816 111.5371 110.2538 109.2963 109.4595 109.5531 106.6151 111.1815 108.9616 108.6996 110.8013 109.6517 107.4465 110.6458 109.0843 108.9602 110.8542 109.581 107.6449 109.8204 110.6716 109.3152 110.6796 109.3182 106.977 117.6411 115.9806 111.8757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 -1.8657 -179.5529 178.2504 0.5632 -0.9918 -179.4513 178.8919 0.4325 3.8889 -168.8763 -178.4272 8.8076 -3.091 176.4458 168.9983 -11.4649 136.3595 -37.3148 -35.8175 150.5082 0.4066 179.2678 -179.1209 -0.2597 164.7243 -58.9658 -15.7477 120.5622 1.6971 -179.8287 -177.1827 1.2915 -56.5287 -178.9301 64.2636 66.2483 -56.1532 -172.9595 -176.2544 61.3442 -55.4621 -163.5207 58.4795 74.9932 -63.0066 -43.2485 178.7517 55.7878 177.9899 -64.7516 177.6163 -60.1817 57.0768 -65.5039 56.6981 173.9566 162.6547 -58.5997 40.3682 179.1139 -76.203 62.5427 54.016 176.5091 -65.9142 175.3471 -62.1597 55.4169 -66.2144 56.2787 173.8554 -53.3729 -175.8613 66.5555 -174.5328 62.9788 -54.6044 66.796 -55.6925 -173.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.00610 0.00658 0.00745 0.01141 0.01471 0.01866 0.02025 0.02116 0.02158 0.02208 0.02240 0.02254 0.02322 0.02552 0.02927 0.03000 0.04072 0.04422 0.04578 0.04981 0.05095 0.05257 0.05684 0.05984 0.06252 0.06863 0.07951 0.07969 0.08145 0.08514 0.09077 0.09253 0.09357 0.12003 0.12666 0.14305 0.15625 0.15811 0.15998 0.16023 0.16066 0.16349 0.16475 0.20944 0.21800 0.22066 0.22290 0.24134 0.24696 0.25394 0.26301 0.28013 0.28458 0.28895 0.29105 0.29931 0.32995 0.33020 0.33955 0.34135 0.34186 0.34284 0.34364 0.34368 0.34422 0.34705 0.34942 0.35289 0.35394 0.35522 0.35903 0.36129 0.39208 0.39891 0.42645 0.44188 0.46353 0.46571 0.47103 0.49572 -4.51413637e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.61878 2.62807 2.04756 2.65868 2.05165 2.69278 2.89905 2.64933 2.63959 2.62398 2.04526 2.05078 2.25861 2.26478 2.88649 2.75246 2.08876 2.06236 2.87594 2.77007 2.05628 2.08882 2.88585 2.06721 2.06998 2.88709 2.06715 2.06988 2.06620 2.07416 2.06706 2.10987 2.10624 2.13785 2.08425 2.06050 2.06136 2.04584 2.16348 2.07626 2.09162 2.11525 2.10857 2.10083 2.07332 2.11341 2.09290 2.07659 2.12996 2.07543 2.07645 1.92580 1.90994 1.90884 1.94010 1.89856 1.87979 1.93977 1.93177 1.90751 1.91002 1.90453 1.86868 1.94600 1.90148 1.89360 1.93257 1.91310 1.87533 1.92610 1.90663 1.89751 1.93303 1.92012 1.87951 1.92250 1.92857 1.90782 1.93255 1.90515 1.86616 2.06800 2.04837 1.95214 -0.01452 -3.11843 3.12230 0.01839 -0.02212 -3.13773 3.12424 0.00863 0.05803 -2.92113 -3.12076 0.18326 -0.06508 3.08717 2.90225 -0.22869 2.81712 -0.26800 -0.15163 3.04643 0.03129 3.14000 -3.12111 -0.01240 2.83290 -1.01981 -0.29779 2.13268 0.01330 3.12914 -3.09592 0.01993 -0.97401 -3.11214 1.13447 1.16604 -0.97209 -3.00866 -3.06178 1.08327 -0.95330 -2.78645 1.02965 1.37446 -1.09263 -0.69247 3.12363 0.98692 3.11614 -1.12044 3.11316 -1.04081 1.00580 -1.11612 1.01310 3.05971 2.75964 -1.04821 0.62078 3.09611 -1.41875 1.05659 0.92867 3.06952 -1.16454 3.04885 -1.09349 0.95563 -1.16836 0.97249 3.02161 -0.92764 -3.06615 1.16719 -3.04121 1.10347 -0.94638 1.16614 -0.97236 -3.02222 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 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-0.97238 -3.02225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.000933 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.222622e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 1.3858 1.3907 1.0835 1.4069 1.0857 1.425 1.5341 1.402 1.3968 1.3885 1.0823 1.0852 1.1952 1.1985 1.5275 1.4565 1.1053 1.0914 1.5219 1.4659 1.0881 1.1054 1.5271 1.0939 1.0954 1.5278 1.0939 1.0953 1.0934 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 118.4338 120.8868 120.6788 122.4896 119.4185 118.058 118.1074 117.218 123.9584 118.9612 119.8412 121.1948 120.8121 120.3689 118.7928 121.0892 119.9143 118.9801 122.0375 118.9134 118.9716 110.3404 109.4318 109.3684 111.1596 108.7795 107.7038 111.1404 110.6825 109.2925 109.4361 109.1218 107.0676 111.4973 108.9466 108.495 110.7279 109.6127 107.4485 110.3572 109.242 108.719 110.7542 110.0147 107.688 110.1511 110.4991 109.3101 110.7272 109.1573 106.9232 118.4876 117.3632 111.8492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 -0.832 -178.6729 178.8944 1.0535 -1.2674 -179.7787 179.0056 0.4943 3.3249 -167.3686 -178.8062 10.5003 -3.729 176.8815 166.2866 -13.1029 161.4093 -15.3553 -8.688 174.5474 1.7929 179.9086 -178.8262 -0.7105 162.3132 -58.4307 -17.0624 122.1938 0.7617 179.2867 -177.3831 1.1419 -55.8067 -178.3126 65.0003 66.8093 -55.6966 -172.3837 -175.4272 62.067 -54.6201 -159.6518 58.9946 78.7507 -62.603 -39.6757 178.9706 56.5462 178.5414 -64.1963 178.3709 -59.6339 57.6284 -63.949 58.0462 175.3085 158.1158 -60.058 35.568 177.3943 -81.2881 60.5381 53.2089 175.8705 -66.7234 174.686 -62.6524 54.7537 -66.9422 55.7193 173.1254 -53.1498 -175.6772 66.875 -174.2485 63.2241 -54.2237 66.815 -55.7124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 No pseudopotential on this center. 7 1 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 5 No pseudopotential on this center. 12 6 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 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 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 7 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. 29 29 29 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 0 156.9354 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2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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 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 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 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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|12 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|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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 1.10434 0.88475 0.23617 0.22051 0.18724 0.74973 0.52826 0.50688 0.46349 0.45377 0.17402 0.25624 0.34646 0.25835 0.03332 0.08183 0.00594 0.00562 0.01075 0.00635 0.01596 0.01838 1.10452 0.88463 0.23926 0.21970 0.17083 0.76515 0.53379 0.50722 0.42666 0.45751 0.17884 0.26133 0.32147 -0.10055 0.08447 -0.11948 0.04500 0.00475 0.01311 0.00736 0.01629 0.02050 1.10437 0.88485 0.24266 0.21176 0.18326 0.74550 0.55983 0.49706 0.46043 0.47401 0.21082 0.21985 0.35632 -0.13850 -0.02785 -0.58178 -0.21907 0.00615 0.00710 0.00882 0.01414 0.01662 1.10459 0.88470 0.23575 0.21066 0.17183 0.76611 0.53538 0.49811 0.43361 0.40655 0.13755 0.10289 0.30346 0.66958 0.96781 -0.17067 -0.04564 0.00856 0.01765 0.01298 0.03331 0.02763 1.10434 0.88472 0.23017 0.22445 0.19005 0.74884 0.51660 0.51237 0.46778 0.45287 0.18368 0.25800 0.38145 -0.48006 -0.06739 0.01471 -0.00889 0.00475 0.00904 0.00706 0.01588 0.01750 1.10447 0.88466 0.23243 0.22543 0.17597 0.76209 0.52529 0.51307 0.43738 0.44275 0.26650 0.19131 0.30848 0.08347 0.13535 -0.01346 -0.02184 0.00892 0.00632 0.01105 0.02058 0.01409 0.27220 0.49438 0.03103 -0.02967 0.00640 0.01147 0.00694 0.27321 0.48751 0.03198 -0.06864 0.00751 0.00987 0.00691 0.27326 0.48649 0.04387 -0.02053 0.00730 0.01054 0.00786 0.27259 0.49390 0.02183 -0.05340 0.01442 0.00452 0.00526 1.13282 0.85388 0.21381 0.14106 0.10063 0.67105 0.42425 0.28608 0.21655 0.47827 0.11775 0.21835 0.14497 0.07892 0.00320 -0.01045 0.02818 0.00367 0.01697 0.00667 0.01296 0.01888 1.10442 0.88492 0.21129 0.21046 0.20711 0.74094 0.50918 0.50848 0.50041 0.46825 0.28257 0.26880 0.25046 -0.06481 0.04727 -0.06102 0.02374 0.01143 0.01776 0.02110 0.00720 0.02249 1.10445 0.88491 0.21129 0.21443 0.20091 0.74446 0.51025 0.51342 0.48996 0.45957 0.25598 0.30392 0.24736 0.22468 0.03573 0.01186 0.04113 0.00856 0.01950 0.02295 0.00958 0.01970 1.10430 0.88501 0.21244 0.21435 0.21209 0.73504 0.51254 0.51424 0.50847 0.47635 0.27534 0.29012 0.28777 0.10287 0.07081 0.03295 -0.03612 0.00519 0.01583 0.01524 0.00520 0.01616 1.10430 0.88502 0.21147 0.21389 0.21419 0.73536 0.50885 0.51544 0.51472 0.46984 0.26919 0.27191 0.29287 0.02092 -0.04205 -0.05052 0.04269 0.00616 0.01457 0.01538 0.00584 0.01563 1.10431 0.88507 0.21441 0.21154 0.21184 0.73189 0.51348 0.50841 0.51269 0.48912 0.30915 0.28538 0.26289 0.12462 0.02129 -0.05614 -0.01174 0.00710 0.01489 0.01580 0.00480 0.01630 0.27313 0.48478 0.03921 -0.01389 0.00651 0.00777 0.00772 0.27285 0.48119 0.04498 0.00579 0.00736 0.00725 0.00671 0.27302 0.48495 0.04263 -0.01165 0.00663 0.00695 0.00845 0.27279 0.47713 0.05662 0.02699 0.00771 0.00751 0.00624 0.27356 0.48495 0.03846 -0.02491 0.00847 0.00697 0.00655 0.27299 0.48395 0.05381 0.01869 0.00727 0.00750 0.00639 1.09531 0.89602 0.28792 0.24520 0.26282 0.83810 0.64485 0.57180 0.60442 0.69280 0.47307 0.34828 0.41627 -0.43871 -0.14861 -0.21728 -0.09982 0.00545 0.00612 0.00877 0.00492 0.00830 0.27637 0.47202 0.05698 0.06560 0.00612 0.00808 0.00796 0.27308 0.47722 0.05778 -0.02025 0.00705 0.00680 0.00573 0.27323 0.47608 0.06363 -0.00249 0.00771 0.00653 0.00552 0.27536 0.47689 0.05694 0.00041 0.00661 0.00679 0.00799 0.26458 0.54389 0.19567 0.00344 0.00471 0.00523 0.00398 0.26346 0.55681 0.19327 -0.02367 0.00422 0.00604 0.00343 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 C C C C C C H H H H B C C C C C H H H H H H N H H H H H H -0.548372 -0.042356 0.763647 -1.312391 0.332094 -0.314305 0.207254 0.251636 0.191209 0.240874 -0.158475 -0.172444 -0.534621 -0.456185 -0.235672 -0.377071 0.194769 0.173864 0.189010 0.145014 0.205941 0.149397 0.493989 0.106875 0.192589 0.169780 0.169013 -0.021500 -0.003565 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.402990 -0.395800 -0.359468 -0.339561 -0.281606 -0.004040 0.041111 0.047859 0.052243 0.054049 1.205804 1.337633 1.323180 1.081163 1.509876 0.935335 0.156190 0.155918 0.149051 0.221974 5.060057268331D+02 -1.3694 1.9280 -0.4352 2.4046 -81.4610 -61.8456 -80.5018 1.0245 1.1356 -4.7291 -6.8582 12.7572 -5.8990 1.0245 1.1356 -4.7291 -311.5024 -797.8656 83.2524 -71.2054 -298.5239 29.9481 -93.6291 -300.7012 5.5238 5.1308 -1873.7789 -8424.5678 -633.2404 -1457.2053 149.5575 -1253.6514 561.9736 149.1165 676.6170 -1741.5083 -402.6171 -1574.7176 236.9083 61.3559 -469.4683 0 -508.3579222 4.782E-9 1.259E-5 -5.0989039,9.4846506,-4.3857467,0.7617026,0.8442857,-3.5160031 C01 [X(C11H16B1N1)] -0.5387806 0.7585492 -0.1712153 -0.000031887 0.000009675 0.000001113 0.000014294 -0.000016355 -0.000011697 0.000033597 0.000024749 -0.000001063 -0.000038342 0.000030143 0.000017810 0.000032844 0.000012870 -0.000023193 0.000005782 -0.000026272 0.000009061 -0.000001330 -0.000000567 -0.000006462 -0.000004236 0.000005883 0.000001561 -0.000004351 -0.000001472 -0.000001055 -0.000002935 0.000004108 -0.000007449 -0.000035615 -0.000028974 0.000026968 -0.000007617 0.000009359 -0.000008962 -0.000006855 -0.000018631 0.000010217 0.000003679 0.000002567 0.000008847 -0.000007659 0.000000124 -0.000001330 0.000008308 0.000001882 -0.000003728 0.000001763 -0.000003164 -0.000002109 0.000004053 0.000000060 0.000000639 -0.000000397 -0.000002998 0.000005850 0.000002494 -0.000002032 0.000002360 0.000001866 0.000000074 0.000003788 0.000000750 0.000000062 0.000001262 0.000013548 -0.000016349 0.000001037 0.000003621 0.000004821 -0.000007659 -0.000003510 0.000000147 0.000000102 0.000003388 -0.000002323 -0.000000101 0.000003725 -0.000002832 -0.000000551 0.000008474 0.000005512 -0.000007051 0.000002546 0.000009933 -0.000008207 156.9354 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,11,23/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3/rA:29nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s13;s12;s12;s11;s11;/rC:-.5997,.93,.6789;.7717,1.0783,.8123;1.4608,2.2048,.3269;.699,3.2565,-.2596;-.6864,3.0941,-.4008;-1.3179,1.9448,.0556;-1.1016,.043,1.0468;1.351,.2862,1.2768;-1.2872,3.8789,-.8418;-2.3934,1.8552,-.0584;2.9913,2.1193,.2676;.6358,5.2943,-1.6223;2.1021,5.18,.3003;1.6263,6.1972,-2.3549;3.145,6.0646,-.3675;2.4811,7,-1.3766;1.0726,6.8638,-3.0225;2.2724,5.5701,-2.9787;3.6772,6.6358,.3987;3.8762,5.4251,-.8738;3.2321,7.5845,-1.9148;1.844,7.7149,-.8401;1.339,4.4197,-.6938;2.5727,4.4917,.9994;1.4077,5.8113,.8844;-.1102,5.9175,-1.0961;.1015,4.6791,-2.3483;3.6418,2.858,-.4105;3.5471,1.2487,.8755; Gaussian 16 GINC-IRENE5726 PENASFRA h_benzopiperidine 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 0 156.9354 AuxInfo=1/0/N:16,1,6,14,15,2,5,12,13,3,4,11,23/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3/rA:29nC3C3C3C3C3C3HHHHBCCCCCHHHHHHNHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;;;s12;s13;s14s15;s14;s14;s15;s15;s16;s16;s4s12s13;s13;s13;s12;s12;s11;s11;/rC:-.5997,.93,.6789;.7717,1.0783,.8123;1.4608,2.2048,.3269;.699,3.2565,-.2596;-.6864,3.0941,-.4008;-1.3179,1.9448,.0556;-1.1016,.043,1.0468;1.351,.2862,1.2768;-1.2872,3.8789,-.8418;-2.3934,1.8552,-.0584;2.9913,2.1193,.2676;.6358,5.2943,-1.6223;2.1021,5.18,.3003;1.6263,6.1972,-2.3549;3.145,6.0646,-.3675;2.4811,7,-1.3766;1.0726,6.8638,-3.0225;2.2724,5.5701,-2.9787;3.6772,6.6358,.3987;3.8762,5.4251,-.8738;3.2321,7.5845,-1.9148;1.844,7.7149,-.8401;1.339,4.4197,-.6938;2.5727,4.4917,.9994;1.4077,5.8113,.8844;-.1102,5.9175,-1.0961;.1015,4.6791,-2.3483;3.6418,2.858,-.4105;3.5471,1.2487,.8755; h_benzopiperidine 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 1.3858 1.3907 1.0835 1.4069 1.0857 1.425 1.5341 1.402 1.3968 1.3885 1.0823 1.0852 1.1952 1.1985 1.5275 1.4565 1.1053 1.0914 1.5219 1.4659 1.0881 1.1054 1.5271 1.0939 1.0954 1.5278 1.0939 1.0953 1.0934 1.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 118.4338 120.8868 120.6788 122.4896 119.4185 118.058 118.1074 117.218 123.9584 118.9612 119.8412 121.1948 120.8121 120.3689 118.7928 121.0892 119.9143 118.9801 122.0375 118.9134 118.9716 110.3404 109.4318 109.3684 111.1596 108.7795 107.7038 111.1404 110.6825 109.2925 109.4361 109.1218 107.0676 111.4973 108.9466 108.495 110.7279 109.6127 107.4485 110.3572 109.242 108.719 110.7542 110.0147 107.688 110.1511 110.4991 109.3101 110.7272 109.1573 106.9232 118.4876 117.3632 111.8492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 22 -0.832 -178.6729 178.8944 1.0535 -1.2674 -179.7787 179.0056 0.4943 3.3249 -167.3686 -178.8062 10.5003 -3.729 176.8815 166.2866 -13.1029 161.4093 -15.3553 -8.688 174.5474 1.7929 179.9086 -178.8262 -0.7105 162.3132 -58.4307 -17.0624 122.1938 0.7617 179.2867 -177.3831 1.1419 -55.8067 -178.3126 65.0003 66.8093 -55.6966 -172.3837 -175.4272 62.067 -54.6201 -159.6518 58.9946 78.7507 -62.603 -39.6757 178.9706 56.5462 178.5414 -64.1963 178.3709 -59.6339 57.6284 -63.949 58.0462 175.3085 158.1158 -60.058 35.568 177.3943 -81.2881 60.5381 53.2089 175.8705 -66.7234 174.686 -62.6524 54.7537 -66.9422 55.7193 173.1254 -53.1498 -175.6772 66.875 -174.2485 63.2241 -54.2237 66.815 -55.7124 -173.1602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00431 0.00494 0.00560 0.00674 0.00843 0.01052 0.01552 0.01791 0.01793 0.02083 0.02145 0.02465 0.02492 0.02726 0.02876 0.02971 0.03096 0.03834 0.03902 0.03953 0.04287 0.04395 0.04776 0.05241 0.05581 0.05727 0.06215 0.06756 0.06931 0.07541 0.07928 0.08309 0.08712 0.08727 0.09113 0.10273 0.10741 0.11083 0.11572 0.11935 0.12320 0.12618 0.16453 0.17599 0.18690 0.19167 0.19377 0.19919 0.21094 0.23204 0.23494 0.24063 0.24903 0.25978 0.26638 0.27201 0.27834 0.29360 0.29991 0.30345 0.32732 0.33008 0.33229 0.33359 0.33775 0.33789 0.33868 0.34144 0.34931 0.35139 0.35786 0.35857 0.36152 0.36256 0.36811 0.39241 0.43936 0.47221 0.48280 0.48795 0.51774 Angle between quadratic step and forces= 63.77 degrees. 1 2 0.00027657 0.00000007 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.61878 2.62807 2.04756 2.65868 2.05165 2.69278 2.89905 2.64933 2.63959 2.62398 2.04526 2.05078 2.25861 2.26478 2.88649 2.75246 2.08876 2.06236 2.87594 2.77007 2.05628 2.08882 2.88585 2.06721 2.06998 2.88709 2.06715 2.06988 2.06620 2.07416 2.06706 2.10987 2.10624 2.13785 2.08425 2.06050 2.06136 2.04584 2.16348 2.07626 2.09162 2.11525 2.10857 2.10083 2.07332 2.11341 2.09290 2.07659 2.12996 2.07543 2.07645 1.92580 1.90994 1.90884 1.94010 1.89856 1.87979 1.93977 1.93177 1.90751 1.91002 1.90453 1.86868 1.94600 1.90148 1.89360 1.93257 1.91310 1.87533 1.92610 1.90663 1.89751 1.93303 1.92012 1.87951 1.92250 1.92857 1.90782 1.93255 1.90515 1.86616 2.06800 2.04837 1.95214 -0.01452 -3.11843 3.12230 0.01839 -0.02212 -3.13773 3.12424 0.00863 0.05803 -2.92113 -3.12076 0.18326 -0.06508 3.08717 2.90225 -0.22869 2.81712 -0.26800 -0.15163 3.04643 0.03129 3.14000 -3.12111 -0.01240 2.83290 -1.01981 -0.29779 2.13268 0.01330 3.12914 -3.09592 0.01993 -0.97401 -3.11214 1.13447 1.16604 -0.97209 -3.00866 -3.06178 1.08327 -0.95330 -2.78645 1.02965 1.37446 -1.09263 -0.69247 3.12363 0.98692 3.11614 -1.12044 3.11316 -1.04081 1.00580 -1.11612 1.01310 3.05971 2.75964 -1.04821 0.62078 3.09611 -1.41875 1.05659 0.92867 3.06952 -1.16454 3.04885 -1.09349 0.95563 -1.16836 0.97249 3.02161 -0.92764 -3.06615 1.16719 -3.04121 1.10347 -0.94638 1.16614 -0.97236 -3.02222 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00000 0.00001 -0.00001 0.00005 -0.00010 -0.00007 -0.00006 0.00007 -0.00000 0.00001 0.00008 -0.00005 -0.00001 0.00004 -0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00013 0.00006 -0.00001 -0.00007 0.00008 -0.00000 0.00008 -0.00008 0.00004 0.00003 -0.00007 -0.00007 0.00018 -0.00012 0.00003 0.00003 -0.00001 -0.00004 -0.00004 0.00003 0.00001 -0.00012 0.00003 0.00002 0.00001 0.00006 0.00002 -0.00004 -0.00000 0.00006 -0.00002 -0.00003 0.00006 -0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00006 0.00002 0.00013 0.00004 -0.00004 -0.00013 -0.00009 -0.00012 0.00007 0.00005 -0.00002 0.00040 0.00007 0.00049 -0.00012 0.00017 -0.00060 -0.00031 -0.00053 -0.00038 -0.00007 0.00008 0.00016 0.00007 -0.00013 -0.00022 0.00035 0.00026 0.00065 0.00055 -0.00005 -0.00003 0.00003 0.00006 0.00000 -0.00006 -0.00001 -0.00000 -0.00006 -0.00001 0.00004 -0.00002 0.00003 -0.00023 -0.00011 -0.00027 -0.00015 -0.00025 -0.00013 -0.00003 0.00002 -0.00004 -0.00008 -0.00003 -0.00009 -0.00007 -0.00001 -0.00008 0.00026 0.00015 0.00039 0.00028 0.00031 0.00019 0.00003 0.00002 0.00005 0.00004 0.00003 0.00006 0.00004 0.00002 0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 0.00006 -0.00006 -0.00000 0.00001 -0.00001 0.00005 -0.00010 -0.00007 -0.00006 0.00007 -0.00000 0.00001 0.00008 -0.00005 -0.00001 0.00004 -0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00013 0.00006 -0.00001 -0.00007 0.00008 -0.00000 0.00008 -0.00008 0.00004 0.00003 -0.00007 -0.00007 0.00018 -0.00012 0.00003 0.00003 -0.00001 -0.00004 -0.00004 0.00003 0.00001 -0.00012 0.00003 0.00002 0.00001 0.00006 0.00002 -0.00004 -0.00000 0.00006 -0.00002 -0.00003 0.00006 -0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00006 0.00002 0.00013 0.00004 -0.00004 -0.00013 -0.00009 -0.00012 0.00007 0.00005 -0.00002 0.00040 0.00007 0.00049 -0.00012 0.00017 -0.00060 -0.00031 -0.00053 -0.00038 -0.00007 0.00008 0.00016 0.00007 -0.00013 -0.00022 0.00035 0.00026 0.00065 0.00055 -0.00005 -0.00003 0.00003 0.00006 0.00000 -0.00006 -0.00001 -0.00000 -0.00006 -0.00001 0.00004 -0.00002 0.00003 -0.00023 -0.00011 -0.00027 -0.00015 -0.00025 -0.00013 -0.00003 0.00002 -0.00004 -0.00008 -0.00003 -0.00009 -0.00007 -0.00001 -0.00008 0.00026 0.00015 0.00039 0.00028 0.00031 0.00019 0.00003 0.00002 0.00005 0.00004 0.00003 0.00006 0.00004 0.00002 0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 2.61884 2.62800 2.04756 2.65868 2.05164 2.69284 2.89895 2.64925 2.63953 2.62404 2.04525 2.05079 2.25869 2.26473 2.88648 2.75250 2.08875 2.06236 2.87594 2.77005 2.05625 2.08882 2.88584 2.06721 2.06999 2.88708 2.06715 2.06990 2.06619 2.07416 2.06702 2.10987 2.10628 2.13785 2.08426 2.06049 2.06136 2.04571 2.16354 2.07625 2.09155 2.11533 2.10857 2.10091 2.07324 2.11344 2.09293 2.07652 2.12989 2.07561 2.07633 1.92584 1.90998 1.90883 1.94007 1.89852 1.87981 1.93978 1.93165 1.90754 1.91004 1.90454 1.86874 1.94602 1.90144 1.89359 1.93262 1.91309 1.87530 1.92616 1.90658 1.89749 1.93306 1.92010 1.87949 1.92244 1.92860 1.90783 1.93256 1.90517 1.86617 2.06796 2.04832 1.95216 -0.01439 -3.11840 3.12226 0.01826 -0.02221 -3.13785 3.12431 0.00868 0.05801 -2.92073 -3.12069 0.18376 -0.06520 3.08733 2.90165 -0.22900 2.81660 -0.26838 -0.15170 3.04651 0.03145 3.14007 -3.12124 -0.01262 2.83325 -1.01955 -0.29714 2.13324 0.01324 3.12912 -3.09589 0.01999 -0.97401 -3.11221 1.13446 1.16604 -0.97215 -3.00867 -3.06174 1.08325 -0.95327 -2.78668 1.02954 1.37419 -1.09278 -0.69272 3.12350 0.98689 3.11616 -1.12048 3.11308 -1.04083 1.00572 -1.11619 1.01308 3.05963 2.75990 -1.04806 0.62117 3.09639 -1.41844 1.05678 0.92870 3.06954 -1.16449 3.04889 -1.09346 0.95569 -1.16833 0.97251 3.02166 -0.92767 -3.06617 1.16714 -3.04125 1.10344 -0.94643 1.16612 -0.97238 -3.02226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001126 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.723514e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 2 6 7 3 8 4 11 5 23 6 9 10 28 29 14 23 26 27 15 23 24 25 16 17 18 16 19 20 21 22 1.3858 1.3907 1.0835 1.4069 1.0857 1.425 1.5341 1.402 1.3968 1.3885 1.0823 1.0852 1.1952 1.1985 1.5275 1.4565 1.1053 1.0914 1.5219 1.4659 1.0881 1.1054 1.5271 1.0939 1.0954 1.5278 1.0939 1.0953 1.0934 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 28 14 14 14 23 23 26 15 15 15 23 23 24 12 12 12 16 16 17 13 13 13 16 16 19 14 14 14 15 15 21 4 4 12 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 6 7 7 3 8 8 4 11 11 5 23 23 6 9 9 5 10 10 28 29 29 23 26 27 26 27 27 23 24 25 24 25 25 16 17 18 17 18 18 16 19 20 19 20 20 15 21 22 21 22 22 12 13 13 118.4338 120.8868 120.6788 122.4896 119.4185 118.058 118.1074 117.218 123.9584 118.9612 119.8412 121.1948 120.8121 120.3689 118.7928 121.0892 119.9143 118.9801 122.0375 118.9134 118.9716 110.3404 109.4318 109.3684 111.1596 108.7795 107.7038 111.1404 110.6825 109.2925 109.4361 109.1218 107.0676 111.4973 108.9466 108.495 110.7279 109.6127 107.4485 110.3572 109.242 108.719 110.7542 110.0147 107.688 110.1511 110.4991 109.3101 110.7272 109.1573 106.9232 118.4876 117.3632 111.8492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 11 11 2 2 4 4 3 3 23 23 3 3 5 5 4 4 9 9 23 23 23 26 26 26 27 27 27 14 14 26 26 27 27 23 23 23 24 24 24 25 25 25 15 15 24 24 25 25 12 12 12 17 17 17 18 18 18 13 13 13 19 19 19 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 11 11 11 11 5 5 5 5 23 23 23 23 6 6 6 6 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 8 3 8 5 10 5 10 4 11 4 11 5 23 5 23 28 29 28 29 6 9 6 9 12 13 12 13 1 10 1 10 16 17 18 16 17 18 16 17 18 4 13 4 13 4 13 16 19 20 16 19 20 16 19 20 4 12 4 12 4 12 15 21 22 15 21 22 15 21 22 14 21 22 14 21 22 14 21 -0.832 -178.6729 178.8944 1.0535 -1.2674 -179.7787 179.0056 0.4943 3.3249 -167.3686 -178.8062 10.5003 -3.729 176.8815 166.2866 -13.1029 161.4093 -15.3553 -8.688 174.5474 1.7929 179.9086 -178.8262 -0.7105 162.3132 -58.4307 -17.0624 122.1938 0.7617 179.2867 -177.3831 1.1419 -55.8067 -178.3126 65.0003 66.8093 -55.6966 -172.3837 -175.4272 62.067 -54.6201 -159.6518 58.9946 78.7507 -62.603 -39.6757 178.9706 56.5462 178.5414 -64.1963 178.3709 -59.6339 57.6284 -63.949 58.0462 175.3085 158.1158 -60.058 35.568 177.3943 -81.2881 60.5381 53.2089 175.8705 -66.7234 174.686 -62.6524 54.7537 -66.9422 55.7193 173.1254 -53.1498 -175.6772 66.875 -174.2485 63.2241 -54.2237 66.815 -55.7124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.385800 0.000000 2.448343 1.406911 0.000000 2.824870 2.428770 1.424959 0.000000 2.420011 2.767846 2.435300 1.401963 0.000000 1.390712 2.385334 2.803984 2.426491 1.388549 0.000000 1.083524 2.153157 3.428887 3.908358 3.402470 2.155410 0.000000 2.139433 1.085686 2.143605 3.407075 3.853471 3.371237 2.475403 0.000000 3.388372 3.849464 3.423427 2.161278 1.082304 2.132394 4.279595 4.935146 0.000000 2.148749 3.373374 3.889143 3.401019 2.136815 1.085227 2.484788 4.273793 2.435704 0.000000 3.805130 2.511426 1.534111 2.612702 3.862976 4.317999 4.655158 2.658796 4.757390 5.401075 0.000000 5.086116 4.870335 3.744996 2.452220 2.842712 4.225100 6.141503 5.830651 2.512039 4.842397 4.381861 0.000000 5.050305 4.342389 3.043680 2.445816 3.552208 4.714145 6.099975 5.046443 3.805851 5.602913 3.187457 2.420629 0.000000 6.473180 6.079847 4.812365 3.727981 4.335482 5.706328 7.542330 6.942911 4.019034 6.347030 5.036839 1.527465 2.882885 0.000000 6.440626 5.646926 4.268132 3.725589 4.848155 6.088492 7.502889 6.269864 4.964547 6.963379 3.999026 2.909322 1.521882 2.504744 0.000000 7.110609 6.540626 5.190087 4.293848 5.122597 6.483731 8.191932 7.306966 4.922097 7.208805 5.175410 2.524854 2.503581 1.527127 1.527783 0.000000 7.190738 6.947538 5.751154 4.559147 4.917141 6.275855 8.234640 7.862919 4.385661 6.773853 6.084103 2.148225 3.864715 1.093922 3.461603 2.170554 0.000000 6.569398 6.066286 4.786559 3.901531 4.640120 5.936364 7.624754 6.846665 4.483020 6.640642 4.791964 2.143491 3.306516 1.095388 2.797209 2.157539 1.764975 0.000000 7.136281 6.284831 4.954958 4.552225 5.676606 6.861109 8.168350 6.819010 5.812457 7.740516 4.570166 3.890297 2.147090 3.461334 1.093889 2.171438 4.305890 3.810009 0.000000 6.530700 5.601388 4.200762 3.895473 5.145324 6.321012 7.578518 6.116305 5.390013 7.260631 3.607500 3.328298 2.141457 2.802081 1.095336 2.163189 3.814029 2.650258 1.767611 0.000000 8.105120 7.471427 6.091381 5.280956 6.149090 7.509505 9.188416 8.184735 5.942024 8.241255 5.889791 3.474478 3.459113 2.167273 2.170720 1.093386 2.531806 2.472057 2.539796 2.482264 0.000000 7.369776 6.922765 5.645346 4.639507 5.286554 6.640357 8.431751 7.740075 4.951695 7.273421 5.818404 2.816202 2.791525 2.155319 2.153934 1.097600 2.466260 3.058995 2.461633 3.061654 1.760367 0.000000 4.221427 3.708767 2.441806 1.396810 2.438268 3.707547 5.304827 4.579136 2.685366 4.572851 2.991020 1.456540 1.465856 2.449762 2.464549 2.903210 3.386380 2.723132 3.401789 2.735073 3.884755 3.336904 0.000000 4.780442 3.863955 2.630322 2.573254 3.812558 4.744965 5.770075 4.388081 4.320238 5.721247 2.517760 3.356955 1.088135 3.880166 2.161003 3.456207 4.904389 4.132608 2.485540 2.465558 4.300369 3.782021 2.096257 0.000000 5.281975 4.776128 3.649737 2.887531 3.663357 4.802723 6.292566 5.539279 3.738497 5.566720 4.064398 2.673291 1.105354 3.269469 2.156273 2.770729 4.060016 3.966006 2.462968 3.055049 3.782615 2.605309 2.105251 1.764051 0.000000 5.316520 5.276150 4.275191 2.904359 2.964310 4.309021 6.331219 6.283061 2.367679 4.774105 5.089752 1.105325 2.718105 2.162930 3.339013 2.822250 2.450630 3.056430 4.134607 4.022816 3.823684 2.667417 2.122624 3.690833 2.497532 0.000000 4.869378 4.837774 3.889294 2.596802 2.631674 3.907666 5.870846 5.830903 2.199616 4.409318 4.663314 1.091353 3.356852 2.151719 3.886690 3.463133 2.484088 2.429878 4.915354 4.120585 4.293106 3.811468 2.082314 4.165247 3.665831 1.773826 0.000000 4.784764 3.591661 2.393187 2.973529 4.334623 5.064584 5.705069 3.835151 5.052051 6.128072 1.195206 4.054626 2.875334 4.358092 3.245096 4.408702 5.428594 3.978222 3.863624 2.619086 4.977034 5.196696 2.796768 2.408217 3.922957 4.889583 4.427786 0.000000 4.163635 2.781336 2.359596 3.664901 4.791295 4.982463 4.805579 2.431053 5.765166 6.043968 1.198471 5.575044 4.227758 6.213859 4.989908 6.267811 7.269556 5.929054 5.409696 4.539883 6.930194 6.903249 4.170524 3.388446 5.039265 6.249840 5.833726 2.062161 0.000000 1.7649325 0.5230592 0.4335250 1 -508.357922216 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.83D-14 1.11D-09 XBig12= 8.57D+01 4.32D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.83D-14 1.11D-09 XBig12= 7.82D+00 3.34D-01. 87 vectors produced by pass 2 Test12= 1.83D-14 1.11D-09 XBig12= 2.18D-01 8.38D-02. 87 vectors produced by pass 3 Test12= 1.83D-14 1.11D-09 XBig12= 2.05D-03 4.25D-03. 87 vectors produced by pass 4 Test12= 1.83D-14 1.11D-09 XBig12= 1.84D-05 3.79D-04. 87 vectors produced by pass 5 Test12= 1.83D-14 1.11D-09 XBig12= 1.36D-07 3.26D-05. 86 vectors produced by pass 6 Test12= 1.83D-14 1.11D-09 XBig12= 9.26D-10 3.70D-06. 29 vectors produced by pass 7 Test12= 1.83D-14 1.11D-09 XBig12= 5.61D-12 1.95D-07. 3 vectors produced by pass 8 Test12= 1.83D-14 1.11D-09 XBig12= 3.52D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 640 with 90 vectors. Isotropic polarizability for W= 0.000000 175.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.402990 -0.395800 -0.359468 -0.339561 -0.281606 -0.004040 0.041111 0.047859 0.052243 0.054049 1.205804 1.337633 1.323180 1.081163 1.509876 0.935335 0.156190 0.155918 0.149051 0.221974 5.060057268826D+02 PT28240.200S 2023-02-28T20:14:33.000 -10.29513 -10.28603 -10.28266 -10.27964 -10.27882 -10.27794 -10.26907 -6.84001 -1.05479 -0.95655 -0.90472 -0.86419 -0.84797 -0.83726 -0.75297 -0.73473 -0.69647 -0.68945 -0.65129 -0.63245 -0.58711 -0.56705 -0.56357 -0.54661 -0.54197 -0.52405 -0.51590 -0.50703 -0.49776 -0.47758 -0.47506 -0.45669 -0.44249 -0.43151 -0.41740 -0.41029 -0.40581 -0.40299 -0.39580 -0.35947 -0.33956 -0.28161 -0.00404 0.04111 0.04786 0.05224 0.05405 0.05941 0.06307 0.06371 0.07460 0.07540 0.08211 0.08281 0.08627 0.09421 0.09961 0.10596 0.11207 0.11638 0.11828 0.12467 0.13515 0.13749 0.14270 0.15189 0.15644 0.16126 0.16598 0.16728 0.17023 0.17194 0.17314 0.17710 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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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 1.10434 0.88475 0.23617 0.22051 0.18724 0.74973 0.52826 0.50688 0.46349 0.45377 0.17402 0.25624 0.34646 0.25835 0.03332 0.08183 0.00594 0.00562 0.01075 0.00635 0.01596 0.01838 1.10452 0.88463 0.23926 0.21970 0.17083 0.76515 0.53379 0.50722 0.42666 0.45751 0.17884 0.26133 0.32147 -0.10055 0.08447 -0.11948 0.04500 0.00475 0.01311 0.00736 0.01629 0.02050 1.10437 0.88485 0.24266 0.21176 0.18326 0.74550 0.55983 0.49706 0.46043 0.47401 0.21082 0.21985 0.35632 -0.13850 -0.02785 -0.58178 -0.21907 0.00615 0.00710 0.00882 0.01414 0.01662 1.10459 0.88470 0.23575 0.21066 0.17183 0.76611 0.53538 0.49811 0.43361 0.40655 0.13755 0.10289 0.30346 0.66958 0.96781 -0.17067 -0.04564 0.00856 0.01765 0.01298 0.03331 0.02763 1.10434 0.88472 0.23017 0.22445 0.19005 0.74884 0.51660 0.51237 0.46778 0.45287 0.18368 0.25800 0.38145 -0.48006 -0.06739 0.01471 -0.00889 0.00475 0.00904 0.00706 0.01588 0.01750 1.10447 0.88466 0.23243 0.22543 0.17597 0.76209 0.52529 0.51307 0.43738 0.44275 0.26650 0.19131 0.30848 0.08347 0.13535 -0.01346 -0.02184 0.00892 0.00632 0.01105 0.02058 0.01409 0.27220 0.49438 0.03103 -0.02967 0.00640 0.01147 0.00694 0.27321 0.48751 0.03198 -0.06864 0.00751 0.00987 0.00691 0.27326 0.48649 0.04387 -0.02053 0.00730 0.01054 0.00786 0.27259 0.49390 0.02183 -0.05340 0.01442 0.00452 0.00526 1.13282 0.85388 0.21381 0.14106 0.10063 0.67105 0.42425 0.28608 0.21655 0.47827 0.11775 0.21835 0.14497 0.07892 0.00320 -0.01045 0.02818 0.00367 0.01697 0.00667 0.01296 0.01888 1.10442 0.88492 0.21129 0.21046 0.20711 0.74094 0.50918 0.50848 0.50041 0.46825 0.28257 0.26880 0.25046 -0.06481 0.04727 -0.06102 0.02374 0.01143 0.01776 0.02110 0.00720 0.02249 1.10445 0.88491 0.21129 0.21443 0.20091 0.74446 0.51025 0.51342 0.48996 0.45957 0.25598 0.30392 0.24736 0.22468 0.03573 0.01186 0.04113 0.00856 0.01950 0.02295 0.00958 0.01970 1.10430 0.88501 0.21244 0.21435 0.21209 0.73504 0.51254 0.51424 0.50847 0.47635 0.27534 0.29012 0.28777 0.10287 0.07081 0.03295 -0.03612 0.00519 0.01583 0.01524 0.00520 0.01616 1.10430 0.88502 0.21147 0.21389 0.21419 0.73536 0.50885 0.51544 0.51472 0.46984 0.26919 0.27191 0.29287 0.02092 -0.04205 -0.05052 0.04269 0.00616 0.01457 0.01538 0.00584 0.01563 1.10431 0.88507 0.21441 0.21154 0.21184 0.73189 0.51348 0.50841 0.51269 0.48912 0.30915 0.28538 0.26289 0.12462 0.02129 -0.05614 -0.01174 0.00710 0.01489 0.01580 0.00480 0.01630 0.27313 0.48478 0.03921 -0.01389 0.00651 0.00777 0.00772 0.27285 0.48119 0.04498 0.00579 0.00736 0.00725 0.00671 0.27302 0.48495 0.04263 -0.01165 0.00663 0.00695 0.00845 0.27279 0.47713 0.05662 0.02699 0.00771 0.00751 0.00624 0.27356 0.48495 0.03846 -0.02491 0.00847 0.00697 0.00655 0.27299 0.48395 0.05381 0.01869 0.00727 0.00750 0.00639 1.09531 0.89602 0.28792 0.24520 0.26282 0.83810 0.64485 0.57180 0.60442 0.69280 0.47307 0.34828 0.41627 -0.43871 -0.14861 -0.21728 -0.09982 0.00545 0.00612 0.00877 0.00492 0.00830 0.27637 0.47202 0.05698 0.06560 0.00612 0.00808 0.00796 0.27308 0.47722 0.05778 -0.02025 0.00705 0.00680 0.00573 0.27323 0.47608 0.06363 -0.00249 0.00771 0.00653 0.00552 0.27536 0.47689 0.05694 0.00041 0.00661 0.00679 0.00799 0.26458 0.54389 0.19567 0.00344 0.00471 0.00523 0.00398 0.26346 0.55681 0.19327 -0.02367 0.00422 0.00604 0.00343 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 C C C C C C H H H H B C C C C C H H H H H H N H H H H H H -0.548372 -0.042356 0.763647 -1.312391 0.332094 -0.314305 0.207254 0.251636 0.191209 0.240874 -0.158475 -0.172444 -0.534621 -0.456185 -0.235672 -0.377071 0.194769 0.173864 0.189010 0.145014 0.205941 0.149397 0.493989 0.106875 0.192589 0.169780 0.169013 -0.021500 -0.003565 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 14 15 16 23 C C C C C C B C C C C C N -0.341118 0.209280 0.763647 -1.312391 0.523303 -0.073430 -0.183540 0.166349 -0.235157 -0.087551 0.098353 -0.021733 0.493989 -0.00000 194.419 16.951 197.977 3.699 -32.556 133.132 182.180 6.768 172.094 3.903 -20.948 133.901 -7.8274 -0.0004 0.0003 0.0005 3.7100 14.0045 65.6028 84.9169 113.0837 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.5950 84.8729 113.0811 179.8821 225.4179 262.7724 287.3910 290.9708 325.7290 366.6070 407.4819 453.5427 463.7691 475.6469 502.8977 556.7579 567.4330 627.8064 731.8939 759.4053 787.2774 826.8671 831.3715 854.9298 870.6903 875.0919 891.5337 938.3023 958.3478 984.6246 989.4769 1017.0278 1021.0949 1050.2156 1070.8298 1084.4921 1092.9608 1132.6487 1157.6733 1166.7009 1184.6639 1188.8821 1197.7970 1254.3353 1263.2395 1291.9023 1297.9477 1312.3814 1315.4303 1336.6948 1360.0644 1389.3805 1394.5925 1395.1242 1402.5958 1427.4563 1479.8999 1486.5143 1487.7679 1493.6285 1498.6333 1505.7461 1524.2753 1622.7123 1660.9940 2555.8722 2633.7309 2939.9108 2941.7409 3029.8829 3046.5114 3048.0797 3090.8088 3097.0940 3101.6548 3110.8581 3139.9447 3181.0599 3187.5428 3211.2537 3222.6607 3.4885 3.1330 3.5036 3.1304 2.3435 1.8722 3.6750 2.0195 3.0732 1.4336 1.8853 3.1467 2.8499 2.9197 2.3832 2.9082 3.4165 3.4530 3.1683 2.2348 1.6823 4.1443 1.4887 1.9307 1.6482 1.5941 1.4595 2.2552 3.1331 1.3321 1.3574 1.4095 1.3531 2.6921 1.9289 2.2401 1.4724 1.9736 2.0815 2.0731 1.3108 1.3345 1.1939 1.7299 1.6774 1.9586 1.2627 1.4098 1.4617 3.7182 1.3089 1.5940 1.5190 1.5981 1.4794 1.6707 1.0992 1.1453 2.0409 1.2299 1.0884 1.3164 1.7338 5.5086 5.6842 1.0574 1.1238 1.0729 1.0727 1.0668 1.0620 1.0615 1.0952 1.1034 1.1047 1.0906 1.0889 1.0869 1.0905 1.0958 1.0939 0.0088 0.0133 0.0264 0.0597 0.0702 0.0762 0.1788 0.1007 0.1921 0.1135 0.1844 0.3814 0.3611 0.3892 0.3551 0.5311 0.6481 0.8019 0.9999 0.7594 0.6143 1.6694 0.6062 0.8314 0.7362 0.7192 0.6835 1.1698 1.6954 0.7609 0.7830 0.8590 0.8312 1.7494 1.3032 1.5523 1.0363 1.4918 1.6436 1.6626 1.0838 1.1113 1.0093 1.6036 1.5771 1.9260 1.2534 1.4306 1.4901 3.9142 1.4266 1.8130 1.7406 1.8327 1.7147 2.0057 1.4184 1.4911 2.6616 1.6166 1.4402 1.7584 2.3734 8.5462 9.2397 4.0699 4.5927 5.4635 5.4692 5.7700 5.8073 5.8105 6.1642 6.2356 6.2616 6.2185 6.3255 6.4800 6.5284 6.6578 6.6937 1.9603 1.4445 0.2538 1.9990 3.1242 2.1424 0.0250 3.5261 0.1859 2.2769 5.7462 2.5858 1.0985 7.5329 3.1680 14.0325 6.2626 3.6834 3.0990 31.9621 53.7105 9.9424 0.6710 12.1715 4.7252 14.6615 7.8137 1.5064 35.3500 4.5642 7.0155 28.0408 6.7822 21.4891 10.5864 13.0172 3.2673 14.5754 38.7752 7.7459 13.2656 3.0566 21.5095 58.3322 114.2809 68.7232 9.0539 16.7604 64.0504 41.5189 4.6675 4.8032 21.1482 9.2140 2.5884 71.5416 5.4202 38.2397 162.8725 33.2075 6.7439 62.6587 97.7374 58.5889 215.8698 249.3992 167.6069 28.6614 164.7686 42.1038 34.5732 30.8041 72.2692 38.4441 68.3347 28.1362 19.8744 5.4702 14.5988 28.6170 10.3005 0.05 -0.08 -0.11 0.02 0.01 -0.01 -0.02 0.07 0.06 -0.05 0.04 0.06 -0.03 -0.04 -0.02 0.02 -0.10 -0.11 0.08 -0.13 -0.18 0.05 0.03 -0.01 -0.06 -0.06 -0.01 0.03 -0.17 -0.18 -0.01 0.11 0.10 -0.09 0.10 0.12 0.04 0.04 0.01 -0.06 -0.02 0.01 0.10 -0.12 -0.10 0.13 -0.08 -0.09 -0.05 0.03 0.05 -0.19 -0.11 -0.03 0.22 -0.14 -0.17 -0.02 -0.23 -0.13 0.15 -0.21 -0.19 0.27 0.02 -0.07 -0.10 0.08 0.10 -0.01 0.03 0.04 0.14 0.16 0.01 -0.00 0.18 0.15 -0.19 0.13 0.17 -0.02 0.10 0.09 0.00 0.15 0.14 0.03 -0.05 -0.07 0.04 -0.06 -0.14 0.01 -0.01 -0.06 -0.03 0.03 0.07 -0.04 0.06 0.15 -0.01 0.02 0.09 0.05 -0.09 -0.14 0.06 -0.11 -0.25 -0.05 0.11 0.26 -0.02 0.04 0.16 0.01 0.05 -0.10 0.02 -0.02 -0.03 -0.11 0.10 0.08 0.11 -0.14 -0.07 -0.05 0.04 0.09 0.05 -0.06 -0.08 0.19 -0.20 -0.19 0.14 -0.24 0.06 -0.13 0.12 0.08 -0.00 -0.01 0.23 0.12 -0.14 -0.08 0.03 0.02 -0.22 -0.04 0.05 0.08 -0.17 0.14 0.16 -0.14 0.15 -0.01 0.03 0.06 -0.13 0.03 -0.08 0.01 -0.02 0.16 0.01 0.04 -0.02 -0.22 -0.06 -0.04 -0.17 -0.06 -0.09 -0.10 0.00 -0.06 0.05 0.06 0.00 0.08 0.04 0.09 0.11 -0.01 0.07 -0.02 -0.09 -0.08 -0.30 -0.10 -0.16 -0.16 0.08 0.16 0.20 -0.02 0.14 -0.03 0.01 -0.09 0.22 0.01 -0.06 0.04 0.11 0.03 -0.03 -0.08 -0.01 -0.02 0.01 0.10 -0.10 -0.11 0.06 -0.06 -0.16 -0.07 -0.01 -0.06 0.02 -0.04 0.01 0.14 -0.13 0.02 0.15 -0.14 -0.17 0.12 -0.09 -0.14 0.01 -0.04 0.09 -0.02 0.03 0.21 0.07 -0.06 0.11 -0.01 0.02 0.00 -0.09 0.06 0.02 -0.10 0.07 0.12 -0.04 0.38 -0.09 -0.16 0.20 0.02 -0.00 0.01 0.04 -0.04 -0.11 0.01 -0.03 -0.11 -0.01 -0.04 -0.09 -0.03 0.02 0.06 -0.02 0.05 0.14 0.04 0.01 0.05 0.06 -0.05 -0.15 -0.04 0.05 0.13 -0.04 0.10 0.30 0.05 0.16 0.21 -0.02 0.01 -0.06 -0.08 -0.05 -0.05 -0.02 0.09 0.01 0.00 -0.11 0.01 0.06 -0.03 0.06 -0.02 0.18 0.11 -0.06 0.14 -0.08 0.04 -0.18 0.04 -0.04 -0.15 -0.00 0.09 -0.05 0.07 0.12 -0.01 0.10 -0.00 -0.04 -0.12 -0.17 -0.05 0.01 -0.11 -0.02 -0.13 -0.02 -0.03 -0.01 -0.01 0.06 -0.10 0.13 0.21 0.36 0.01 0.25 0.38 0.03 -0.06 -0.08 0.01 0.02 0.02 -0.05 0.07 0.06 -0.07 0.04 0.06 -0.07 0.04 0.10 -0.02 -0.04 0.00 0.06 -0.12 -0.18 0.04 0.04 0.02 -0.09 0.04 0.13 -0.01 -0.09 -0.02 -0.05 0.14 -0.05 0.06 -0.06 -0.08 0.08 -0.07 -0.03 0.07 -0.01 -0.00 0.04 -0.04 -0.05 -0.07 0.02 0.09 0.09 -0.05 -0.05 0.18 0.04 0.05 0.10 -0.10 -0.04 0.00 0.01 -0.17 -0.15 0.21 0.17 -0.19 -0.15 0.18 -0.01 -0.02 -0.00 0.12 -0.11 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