Gaussian 16 GINC-IRENE6134 PENASFRA cl_benzopiperidine_prot AS64L-G16RevC.02 22-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymmpop=(regular,orbitals=20) optcyc=300 scfcyc=300 227.84139999999996 1 1 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,29,30,13/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,15.4/rA:30nHC3C3C3C3HC3HHBHC3N4CCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;/rC:3.2869,3.1947,-.4229;2.3816,2.6033,-.3425;2.4543,1.2891,.1039;1.1563,3.1642,-.6794;1.3199,.4799,.2237;3.4171,.8713,.3739;.0049,2.3949,-.5798;1.0918,4.1911,-1.0188;-.9552,2.8259,-.8381;1.3535,-1.0231,.823;-.7701,-.7135,.0117;.1149,1.083,-.1455;-1.1095,.2624,-.032;-1.8674,.539,1.2341;-1.9988,.2896,-1.24;-2.982,-.4797,1.4095;-1.1406,.4988,2.0445;-2.2509,1.5587,1.1516;-3.1059,-.742,-1.0845;-1.3608,.0858,-2.0996;-2.4084,1.2966,-1.3303;-3.909,-.5072,.1946;-3.5321,-.2304,2.3193;-2.5376,-1.469,1.5666;-3.7469,-.6877,-1.9669;-2.6619,-1.7436,-1.0734;-4.6615,-1.289,.3141;-4.4451,.4466,.1213;.6534,-2.2398,-.5414;3.0561,-1.5914,1.3187; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_benzopiperidine_prot.log nprocshared=128 mem=30GB chk=cl_benzopiperidine_prot.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=1,96=20/1 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=1,96=20/1 99/9=1/99 cl_benzopiperidine_prot 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 11 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 2 3 4 5 6 7 8 10 12 9 12 29 30 13 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 1.0843 1.3899 1.389 1.3985 1.0836 1.3884 1.0835 1.6184 1.3972 1.0837 1.3863 1.9576 1.8621 1.0341 1.4783 1.5013 1.5003 1.5201 1.0894 1.0926 1.5212 1.0898 1.0909 1.5283 1.092 1.0959 1.5285 1.0919 1.0957 1.0917 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 5 5 7 11 11 11 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 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 19 19 19 19 19 19 22 22 22 22 22 22 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 29 30 30 7 13 13 12 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 119.7287 119.8839 120.3866 122.1512 119.4043 118.444 119.3716 120.7436 119.8847 123.5171 115.2923 121.1033 119.8221 118.7514 121.4264 108.1626 113.6376 108.8365 124.0345 117.0281 118.9249 104.7931 107.6893 104.2228 112.3693 114.7775 112.1101 110.1227 106.4841 106.5874 112.2527 112.1332 108.9519 109.6842 106.5381 107.8157 112.329 111.1765 109.0952 111.4133 108.2117 108.9117 111.1503 110.0988 106.9154 111.3274 108.1119 109.0294 111.1126 110.1744 106.9507 110.4461 110.1189 109.513 110.1052 109.5425 107.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 29 30 29 30 7 13 7 13 5 13 5 13 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 28 -179.8362 0.4245 0.481 -179.2582 179.6297 -0.2858 -0.688 179.3965 -176.1896 0.4388 3.552 -179.8195 179.8323 -0.0395 -0.2514 179.8768 -121.8357 -0.8716 61.7247 -177.3112 -1.2174 -179.9173 175.4998 -3.2001 1.0418 179.7186 -178.8278 -0.151 -18.3327 98.3165 -132.0222 162.8982 -80.4525 49.2088 -55.9289 66.0104 -177.787 -170.8308 -48.8915 67.3111 58.1458 -179.9149 -63.7123 57.6617 -64.151 178.8567 171.6848 49.8722 -67.1201 -58.5263 179.661 62.6687 -55.6637 -178.1457 65.9735 -174.1164 63.4017 -52.4791 62.8422 -59.6397 -175.5206 56.6571 178.9703 -65.0985 174.9357 -62.7512 53.18 -62.4908 59.8223 175.7536 54.5144 176.3353 -66.2071 175.2895 -62.8896 54.568 -66.4311 55.3899 172.8475 -55.0953 -176.9244 65.6085 -175.6591 62.5118 -54.9553 65.9929 -55.8362 -173.3033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00528 0.00640 0.00729 0.01082 0.01684 0.01772 0.01930 0.02070 0.02153 0.02212 0.02214 0.02228 0.02246 0.02368 0.02946 0.03904 0.04218 0.04315 0.04601 0.04822 0.04892 0.05038 0.05440 0.05575 0.05708 0.06052 0.06839 0.07183 0.07962 0.08000 0.08152 0.08231 0.08260 0.08452 0.09044 0.11997 0.12330 0.14524 0.15929 0.15991 0.16001 0.16033 0.16206 0.17900 0.18386 0.21037 0.21970 0.22714 0.23307 0.24117 0.24591 0.26269 0.26937 0.28624 0.28783 0.28921 0.30234 0.31969 0.32302 0.32740 0.34082 0.34149 0.34321 0.34490 0.34556 0.34587 0.34623 0.34827 0.34963 0.35269 0.35488 0.35568 0.35595 0.35774 0.36366 0.41831 0.42332 0.42770 0.46136 0.46917 0.47632 0.48262 0.73494 -9.16832524e-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 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 D83 D84 D85 D86 D87 D88 2.04600 2.61905 2.61832 2.65841 2.04502 2.62491 2.04643 2.95250 2.66085 2.04488 2.61368 3.36197 3.29871 1.93936 2.78751 2.85588 2.85582 2.87191 2.06004 2.06274 2.87329 2.05976 2.06015 2.88661 2.06290 2.07075 2.88701 2.06265 2.07079 2.06144 2.07081 2.09211 2.10152 2.08954 2.13694 2.06974 2.07648 2.09038 2.10644 2.08635 2.03280 2.02256 2.22748 2.07987 2.09274 2.11058 2.14928 2.12109 2.01260 2.13406 2.10826 2.04017 1.86361 1.85233 1.82987 1.96467 1.98361 1.95669 1.91972 1.85887 1.86616 1.96487 1.95034 1.89906 1.92023 1.85749 1.87284 1.96337 1.94398 1.90179 1.94499 1.88128 1.90894 1.94115 1.92204 1.86310 1.94646 1.87912 1.91167 1.93929 1.92366 1.86114 1.92660 1.91972 1.91381 1.92006 1.91498 1.86780 -3.13242 0.00077 0.01517 -3.13483 -3.13982 -0.00258 -0.00426 3.13298 3.10531 -0.01022 -0.02784 3.13982 3.12924 -0.01086 -0.00806 3.13503 -2.79091 0.32739 0.32108 -2.84380 -0.00541 -3.10546 -3.11755 0.06559 0.01593 3.11751 -3.12414 -0.02256 -0.13800 1.88789 -2.14682 3.04298 -1.21432 1.03416 -0.98647 1.14757 -3.10739 -3.01911 -0.88506 1.14316 1.00168 3.13573 -1.11924 1.00323 -1.12844 3.12083 3.03193 0.90026 -1.13365 -0.99871 -3.13038 1.11890 -0.98141 -3.11599 1.14789 -3.05139 1.09722 -0.92208 1.08844 -1.04613 -3.06544 0.97616 3.10790 -1.15804 3.04378 -1.10767 0.90957 -1.09834 1.03340 3.05064 0.96934 3.09129 -1.14241 3.06903 -1.09220 0.95728 -1.15238 0.96957 3.01905 -0.96689 -3.08864 1.14417 -3.06356 1.09787 -0.95251 1.16040 -0.96136 -3.01173 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 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0.00008 0.00009 0.00003 0.00005 -0.00002 -0.00000 0.00003 0.00004 -0.00017 -0.00006 -0.00019 -0.00007 -0.00005 -0.00006 -0.00007 -0.00007 0.00041 0.00036 0.00028 0.00022 0.00003 -0.00009 0.00016 0.00005 0.00003 0.00014 0.00002 0.00013 0.00010 -0.00000 0.00019 -0.00001 -0.00011 0.00008 -0.00004 -0.00018 -0.00021 0.00003 -0.00011 -0.00014 -0.00011 -0.00025 -0.00027 -0.00038 -0.00037 -0.00041 -0.00047 -0.00046 -0.00050 -0.00027 -0.00026 -0.00030 0.00035 0.00030 0.00032 0.00047 0.00041 0.00043 0.00050 0.00044 0.00046 0.00037 0.00036 0.00043 0.00031 0.00030 0.00036 0.00037 0.00037 0.00043 -0.00014 -0.00009 -0.00010 -0.00009 -0.00004 -0.00005 -0.00009 -0.00004 -0.00005 -0.00020 -0.00019 -0.00018 -0.00016 -0.00015 -0.00014 -0.00028 -0.00027 -0.00026 2.04600 2.61905 2.61832 2.65842 2.04502 2.62490 2.04643 2.95260 2.66087 2.04490 2.61368 3.36200 3.29866 1.93935 2.78746 2.85588 2.85576 2.87192 2.06005 2.06272 2.87325 2.05976 2.06017 2.88661 2.06291 2.07074 2.88701 2.06267 2.07078 2.06144 2.07081 2.09213 2.10151 2.08953 2.13695 2.06975 2.07646 2.09040 2.10643 2.08635 2.03272 2.02255 2.22757 2.07984 2.09272 2.11062 2.14938 2.12098 2.01261 2.13407 2.10830 2.04011 1.86356 1.85223 1.82982 1.96477 1.98359 1.95677 1.91969 1.85884 1.86623 1.96479 1.95046 1.89902 1.92008 1.85749 1.87291 1.96344 1.94399 1.90180 1.94510 1.88127 1.90886 1.94115 1.92200 1.86312 1.94637 1.87911 1.91164 1.93934 1.92368 1.86121 1.92659 1.91969 1.91385 1.92012 1.91492 1.86778 -3.13234 0.00086 0.01521 -3.13478 -3.13984 -0.00258 -0.00424 3.13303 3.10514 -0.01028 -0.02803 3.13974 3.12919 -0.01092 -0.00813 3.13495 -2.79050 0.32775 0.32135 -2.84358 -0.00538 -3.10555 -3.11738 0.06564 0.01596 3.11765 -3.12412 -0.02242 -0.13790 1.88788 -2.14663 3.04297 -1.21444 1.03424 -0.98652 1.14739 -3.10760 -3.01908 -0.88517 1.14302 1.00157 3.13548 -1.11952 1.00285 -1.12881 3.12042 3.03146 0.89980 -1.13415 -0.99898 -3.13065 1.11859 -0.98106 -3.11569 1.14821 -3.05092 1.09763 -0.92165 1.08894 -1.04569 -3.06497 0.97653 3.10826 -1.15762 3.04409 -1.10737 0.90994 -1.09797 1.03377 3.05107 0.96919 3.09120 -1.14252 3.06894 -1.09224 0.95723 -1.15247 0.96954 3.01901 -0.96709 -3.08884 1.14398 -3.06372 1.09772 -0.95265 1.16012 -0.96163 -3.01199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.001332 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.365188e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 5 7 7 10 10 11 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 2 3 4 5 6 7 8 10 12 9 12 29 30 13 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 1.0827 1.3859 1.3856 1.4068 1.0822 1.389 1.0829 1.5624 1.4081 1.0821 1.3831 1.7791 1.7456 1.0263 1.4751 1.5113 1.5112 1.5198 1.0901 1.0916 1.5205 1.09 1.0902 1.5275 1.0916 1.0958 1.5277 1.0915 1.0958 1.0909 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 5 5 7 11 11 11 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 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 19 19 19 19 19 19 22 22 22 22 22 22 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 29 30 30 7 13 13 12 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 119.8691 120.4081 119.7218 122.4374 118.5876 118.9733 119.7699 120.6904 119.5392 116.4709 115.8843 127.625 119.1677 119.905 120.9273 123.1449 121.5292 115.3136 122.2724 120.7944 116.8929 106.7771 106.1309 104.8435 112.5674 113.6523 112.1099 109.9916 106.5056 106.9228 112.579 111.7465 108.8082 110.0209 106.4266 107.3056 112.4928 111.382 108.9645 111.4398 107.7895 109.3743 111.2198 110.1247 106.7475 111.5239 107.6655 109.5304 111.1132 110.2178 106.6356 110.3859 109.9917 109.6532 110.0112 109.7202 107.0169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 29 30 29 30 7 13 7 13 5 13 5 13 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 -179.4744 0.0438 0.8693 -179.6124 -179.8987 -0.1476 -0.2443 179.5067 177.9213 -0.5854 -1.5951 179.8982 179.292 -0.6223 -0.4619 179.6238 -159.9073 18.7583 18.3963 -162.938 -0.31 -177.9297 -178.6222 3.7581 0.9129 178.6204 -178.9999 -1.2924 -7.9066 108.1679 -123.0035 174.3499 -69.5756 59.253 -56.5208 65.7512 -178.0406 -172.9821 -50.7101 65.4982 57.3919 179.6639 -64.1278 57.4806 -64.6551 178.8106 173.7169 51.5811 -64.9532 -57.2219 -179.3577 64.108 -56.2308 -178.5329 65.7695 -174.8316 62.8663 -52.8313 62.363 -59.939 -175.6367 55.9299 178.0695 -66.351 174.3958 -63.4647 52.1148 -62.9302 59.2094 174.7888 55.539 177.118 -65.4555 175.8425 -62.5785 54.8479 -66.0265 55.5525 172.979 -55.3987 -176.9662 65.5558 -175.5292 62.9033 -54.5746 66.4859 -55.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 7 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 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 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 17 No pseudopotential on this center. 30 17 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 0 227.84139999999996 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,29,30,13/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,15.4/rA:30nHC3C3C3C3HC3HHBHC3N4CCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;/rC:3.2869,3.1947,-.4229;2.3816,2.6033,-.3425;2.4543,1.2891,.1039;1.1564,3.1642,-.6794;1.3199,.48,.2237;3.4171,.8714,.3739;.0049,2.3949,-.5798;1.0918,4.1911,-1.0188;-.9552,2.8259,-.8381;1.3535,-1.0231,.823;-.7701,-.7135,.0117;.1149,1.083,-.1455;-1.1095,.2624,-.032;-1.8674,.539,1.2341;-1.9988,.2896,-1.24;-2.982,-.4796,1.4095;-1.1406,.4988,2.0445;-2.2509,1.5587,1.1516;-3.1059,-.742,-1.0845;-1.3608,.0858,-2.0996;-2.4084,1.2966,-1.3303;-3.909,-.5072,.1946;-3.5321,-.2304,2.3193;-2.5376,-1.469,1.5666;-3.7469,-.6877,-1.9669;-2.6619,-1.7436,-1.0734;-4.6615,-1.289,.3141;-4.4451,.4466,.1213;.6534,-2.2398,-.5415;3.0561,-1.5914,1.3187; 0.000000 1.084282 0.000000 2.145261 1.389896 0.000000 2.146130 1.389028 2.411294 0.000000 3.414207 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0.01106 0.00439 0.77754 1.18739 0.89494 1.08772 0.99178 1.07260 -0.21323 -0.05768 -0.04583 -0.10199 1.54393 1.54458 1.54252 0.42516 0.42400 0.42799 0.36356 0.35583 0.37497 0.96656 0.95255 1.03418 0.36313 0.33281 0.50719 0.00281 0.00156 0.00281 0.00357 0.00891 0.77754 1.18740 0.89478 1.08800 0.99550 1.06196 -0.06882 -0.06221 -0.07223 -0.07911 1.54617 1.54108 1.54370 0.42086 0.43044 0.42574 0.34240 0.39294 0.36334 0.88019 1.05776 0.99224 0.27778 0.49600 0.45181 0.00243 0.00615 0.00118 0.00612 0.00466 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 H C N C C C H H C H H C H H H H H H Cl Cl 0.266526 -0.518191 -0.150820 -0.404683 0.221908 0.244822 -0.083833 0.284692 0.228731 -0.173631 -0.322221 0.303820 0.268162 -0.346960 -0.240384 -0.293277 0.278918 0.250126 -0.440310 0.295456 0.235529 -0.590025 0.265945 0.203655 0.250753 0.214694 0.252438 0.175836 0.228112 0.094213 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 59 60 61 62 63 64 65 66 67 68 O O O O O V V V V V -0.477110 -0.473853 -0.459820 -0.419456 -0.416301 -0.083501 -0.029801 -0.005172 0.005349 0.009917 2.289259 2.049874 2.470368 1.245197 1.209061 1.306899 1.296272 0.233156 0.278052 0.185999 1.423824804319D+03 -4.8276 3.5892 -0.3999 6.0289 -70.1504 -84.2828 -95.8301 5.7212 -0.6126 -2.2154 13.2707 -0.8617 -12.4090 5.7212 -0.6126 -2.2154 -41.5529 44.5357 -29.7515 5.0339 11.6859 -10.5752 -23.6792 -7.4661 -24.2448 -3.8495 -2868.4499 -1520.6816 -484.5096 38.0143 -96.8192 35.8287 81.8785 -96.4104 137.7946 -743.8199 -584.3671 -384.1014 34.2004 -45.1405 -24.5552 0 -1428.1076504 6.082E-9 1.199E-5 9.866421,-0.6406278,-9.2257932,4.2535379,-0.455489,-1.6470796 C01 [X(C11H15B1Cl2N1)] -1.9561817 1.4288636 -0.37974 0.000004986 -0.000006416 0.000008511 0.000012445 -0.000004682 0.000013257 0.000002590 -0.000006682 0.000008284 0.000000558 -0.000012869 0.000002163 -0.000003818 0.000022373 0.000013879 -0.000000886 -0.000008245 0.000027077 0.000001356 -0.000002315 -0.000004573 0.000010164 -0.000005033 -0.000004799 0.000004258 0.000007718 -0.000001506 0.000012997 -0.000035619 0.000029479 -0.000009010 0.000006443 0.000009921 0.000001388 -0.000020967 0.000001320 -0.000023038 0.000029362 -0.000007995 -0.000012196 0.000008972 -0.000013126 0.000012018 -0.000006417 -0.000005259 -0.000007827 0.000006411 -0.000014829 -0.000012370 0.000000253 -0.000000982 0.000005855 0.000002114 -0.000003054 0.000011908 -0.000007212 0.000003105 0.000011469 -0.000001257 -0.000002525 0.000002794 -0.000002025 -0.000013486 0.000002049 -0.000002700 -0.000013408 -0.000016151 0.000016139 -0.000011583 -0.000008760 0.000009364 -0.000002383 0.000007843 0.000001378 -0.000020671 0.000008604 0.000004411 -0.000000907 -0.000005404 0.000009549 -0.000012649 -0.000000048 0.000006025 -0.000023486 0.000003769 -0.000021314 0.000015379 -0.000017541 0.000013237 0.000024847 227.84139999999996 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,29,30,13/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,15.4/rA:30nHC3C3C3C3HC3HHBHC3N4CCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;/rC:3.2321,3.278,-.3985;2.3552,2.6475,-.3232;2.4953,1.3048,-.0097;1.0914,3.1761,-.5316;1.3945,.4347,.0913;3.4903,.9127,.1555;-.0247,2.3555,-.4297;.9633,4.2247,-.7696;-1.0078,2.781,-.5829;1.7163,-1.0622,.4029;-.8066,-.7652,.1128;.1308,1.0134,-.1338;-1.1004,.2103,-.0106;-1.904,.5656,1.219;-1.9479,.2042,-1.2619;-3.0608,-.4064,1.3823;-1.2115,.5373,2.0604;-2.2533,1.5911,1.085;-3.1079,-.7654,-1.1;-1.285,-.072,-2.0818;-2.3009,1.2235,-1.4195;-3.9437,-.438,.1362;-3.6304,-.1021,2.2625;-2.6676,-1.4076,1.5913;-3.7118,-.7138,-2.0078;-2.7233,-1.7895,-1.0368;-4.7352,-1.1787,.2586;-4.4319,.5343,.0056;.5815,-2.391,.0688;3.2511,-1.544,1.0806; Gaussian 16 GINC-IRENE6134 PENASFRA cl_benzopiperidine_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.84139999999996 AuxInfo=1/0/N:22,2,4,16,19,3,7,14,15,5,12,10,29,30,13/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,15.4/rA:30nHC3C3C3C3HC3HHBHC3N4CCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;s5s7;s11s12;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s19;s19;s22;s22;s10;s10;/rC:3.2321,3.278,-.3985;2.3552,2.6475,-.3232;2.4953,1.3048,-.0097;1.0914,3.1761,-.5316;1.3945,.4347,.0913;3.4903,.9127,.1555;-.0247,2.3555,-.4297;.9633,4.2247,-.7696;-1.0078,2.781,-.5829;1.7163,-1.0622,.4029;-.8066,-.7652,.1128;.1308,1.0134,-.1338;-1.1004,.2103,-.0106;-1.904,.5656,1.219;-1.9479,.2042,-1.2619;-3.0608,-.4064,1.3823;-1.2115,.5373,2.0604;-2.2533,1.5911,1.085;-3.1079,-.7654,-1.1;-1.285,-.072,-2.0818;-2.3009,1.2235,-1.4195;-3.9437,-.438,.1362;-3.6304,-.1021,2.2625;-2.6676,-1.4076,1.5913;-3.7118,-.7138,-2.0078;-2.7233,-1.7895,-1.0368;-4.7352,-1.1787,.2586;-4.4319,.5343,.0056;.5815,-2.391,.0688;3.2511,-1.544,1.0806; cl_benzopiperidine_prot 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 11 12 13 13 14 14 14 15 15 15 16 16 16 19 19 19 22 22 2 3 4 5 6 7 8 10 12 9 12 29 30 13 13 14 15 16 17 18 19 20 21 22 23 24 22 25 26 27 28 1.0827 1.3859 1.3856 1.4068 1.0822 1.389 1.0829 1.5624 1.4081 1.0821 1.3831 1.7791 1.7456 1.0263 1.4751 1.5113 1.5112 1.5198 1.0901 1.0916 1.5205 1.09 1.0902 1.5275 1.0916 1.0958 1.5277 1.0915 1.0958 1.0909 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 5 5 7 11 11 11 12 12 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 22 22 25 16 16 16 19 19 27 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 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 19 19 19 19 19 19 22 22 22 22 22 22 3 4 4 5 6 6 7 8 8 10 12 12 9 12 12 29 30 30 7 13 13 12 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 19 27 28 27 28 28 119.8691 120.4081 119.7218 122.4374 118.5876 118.9733 119.7699 120.6904 119.5392 116.4709 115.8843 127.625 119.1677 119.905 120.9273 123.1449 121.5292 115.3136 122.2724 120.7944 116.8929 106.7771 106.1309 104.8435 112.5674 113.6523 112.1099 109.9916 106.5056 106.9228 112.579 111.7465 108.8082 110.0209 106.4266 107.3056 112.4928 111.382 108.9645 111.4398 107.7895 109.3743 111.2198 110.1247 106.7475 111.5239 107.6655 109.5304 111.1132 110.2178 106.6356 110.3859 109.9917 109.6532 110.0112 109.7202 107.0169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 12 12 3 3 10 10 4 4 9 9 5 5 5 7 7 7 11 11 11 12 12 12 15 15 15 11 11 11 12 12 12 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 20 20 20 21 21 21 14 14 14 23 23 23 24 24 24 15 15 15 25 25 25 26 26 26 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 6 5 6 7 8 7 8 10 12 10 12 9 12 9 12 29 30 29 30 7 13 7 13 5 13 5 13 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 25 26 22 25 26 22 25 26 19 27 28 19 27 28 19 27 28 16 27 28 16 27 28 16 27 28 -179.4744 0.0438 0.8693 -179.6124 -179.8987 -0.1476 -0.2443 179.5067 177.9213 -0.5854 -1.5951 179.8982 179.292 -0.6223 -0.4619 179.6238 -159.9073 18.7583 18.3963 -162.938 -0.31 -177.9297 -178.6222 3.7581 0.9129 178.6204 -178.9999 -1.2924 -7.9066 108.1679 -123.0035 174.3499 -69.5756 59.253 -56.5208 65.7512 -178.0406 -172.9821 -50.7101 65.4982 57.3919 179.6639 -64.1278 57.4806 -64.6551 178.8106 173.7169 51.5811 -64.9532 -57.2219 -179.3577 64.108 -56.2308 -178.5329 65.7695 -174.8316 62.8663 -52.8313 62.363 -59.939 -175.6367 55.9299 178.0695 -66.351 174.3958 -63.4647 52.1148 -62.9302 59.2094 174.7888 55.539 177.118 -65.4555 175.8425 -62.5785 54.8479 -66.0265 55.5525 172.979 -55.3987 -176.9662 65.5558 -175.5292 62.9033 -54.5746 66.4859 -55.0816 -172.5596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00457 0.00514 0.00577 0.00681 0.00931 0.01497 0.01692 0.01786 0.01916 0.02195 0.02350 0.02437 0.02711 0.02819 0.02915 0.03468 0.03831 0.03878 0.03895 0.04014 0.04106 0.04418 0.04693 0.05221 0.05306 0.05450 0.05670 0.06391 0.06815 0.06973 0.07135 0.07441 0.07987 0.08166 0.08410 0.08602 0.10453 0.11384 0.11852 0.12280 0.12448 0.12987 0.13673 0.14889 0.17044 0.18155 0.18532 0.19258 0.19510 0.19881 0.21143 0.22669 0.25053 0.25772 0.26375 0.26639 0.27675 0.28476 0.28549 0.29000 0.29706 0.31121 0.33378 0.33447 0.33636 0.34085 0.34266 0.34472 0.34525 0.34703 0.34816 0.34850 0.35335 0.36516 0.36651 0.36890 0.37559 0.40786 0.41519 0.43906 0.47569 0.48604 0.52055 1.12254 Angle between quadratic step and forces= 76.48 degrees. 1 2 0.00042243 0.00000011 0.00000006 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 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 D83 D84 D85 D86 D87 D88 2.04600 2.61905 2.61832 2.65841 2.04502 2.62491 2.04643 2.95250 2.66085 2.04488 2.61368 3.36197 3.29871 1.93936 2.78751 2.85588 2.85582 2.87191 2.06004 2.06274 2.87329 2.05976 2.06015 2.88661 2.06290 2.07075 2.88701 2.06265 2.07079 2.06144 2.07081 2.09211 2.10152 2.08954 2.13694 2.06974 2.07648 2.09038 2.10644 2.08635 2.03280 2.02256 2.22748 2.07987 2.09274 2.11058 2.14928 2.12109 2.01260 2.13406 2.10826 2.04017 1.86361 1.85233 1.82987 1.96467 1.98361 1.95669 1.91972 1.85887 1.86616 1.96487 1.95034 1.89906 1.92023 1.85749 1.87284 1.96337 1.94398 1.90179 1.94499 1.88128 1.90894 1.94115 1.92204 1.86310 1.94646 1.87912 1.91167 1.93929 1.92366 1.86114 1.92660 1.91972 1.91381 1.92006 1.91498 1.86780 -3.13242 0.00077 0.01517 -3.13483 -3.13982 -0.00258 -0.00426 3.13298 3.10531 -0.01022 -0.02784 3.13982 3.12924 -0.01086 -0.00806 3.13503 -2.79091 0.32739 0.32108 -2.84380 -0.00541 -3.10546 -3.11755 0.06559 0.01593 3.11751 -3.12414 -0.02256 -0.13800 1.88789 -2.14682 3.04298 -1.21432 1.03416 -0.98647 1.14757 -3.10739 -3.01911 -0.88506 1.14316 1.00168 3.13573 -1.11924 1.00323 -1.12844 3.12083 3.03193 0.90026 -1.13365 -0.99871 -3.13038 1.11890 -0.98141 -3.11599 1.14789 -3.05139 1.09722 -0.92208 1.08844 -1.04613 -3.06544 0.97616 3.10790 -1.15804 3.04378 -1.10767 0.90957 -1.09834 1.03340 3.05064 0.96934 3.09129 -1.14241 3.06903 -1.09220 0.95728 -1.15238 0.96957 3.01905 -0.96689 -3.08864 1.14417 -3.06356 1.09787 -0.95251 1.16040 -0.96136 -3.01173 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00006 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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6.420669 5.020570 6.334502 6.767453 5.722182 6.688307 7.340313 7.129510 5.942228 7.662190 6.343291 8.036723 8.031393 2.977909 0.000000 0.6279205 0.3720502 0.2621487 1 -1428.10765044 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= 2.61D-14 1.08D-09 XBig12= 8.92D+01 4.74D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.61D-14 1.08D-09 XBig12= 7.80D+00 5.59D-01. 90 vectors produced by pass 2 Test12= 2.61D-14 1.08D-09 XBig12= 2.32D-01 1.16D-01. 90 vectors produced by pass 3 Test12= 2.61D-14 1.08D-09 XBig12= 2.60D-03 1.02D-02. 90 vectors produced by pass 4 Test12= 2.61D-14 1.08D-09 XBig12= 2.77D-05 9.12D-04. 90 vectors produced by pass 5 Test12= 2.61D-14 1.08D-09 XBig12= 2.99D-07 7.67D-05. 88 vectors produced by pass 6 Test12= 2.61D-14 1.08D-09 XBig12= 2.15D-09 3.69D-06. 31 vectors produced by pass 7 Test12= 2.61D-14 1.08D-09 XBig12= 1.31D-11 2.70D-07. 3 vectors produced by pass 8 Test12= 2.61D-14 1.08D-09 XBig12= 8.43D-14 2.24D-08. 2 vectors produced by pass 9 Test12= 2.61D-14 1.08D-09 XBig12= 5.53D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 664 with 93 vectors. Isotropic polarizability for W= 0.000000 185.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 59 60 61 62 63 64 65 66 67 68 O O O O O V V V V V -0.477110 -0.473853 -0.459820 -0.419456 -0.416301 -0.083501 -0.029801 -0.005172 0.005349 0.009917 2.289259 2.049874 2.470368 1.245197 1.209061 1.306899 1.296272 0.233156 0.278052 0.185999 1.423824804272D+03 PT34590.300S 2024-02-22T20:14:09.000 -10.41276 -10.37810 -10.37744 -10.37396 -10.37376 -10.36372 -10.35761 -10.35749 -10.34722 -9.67003 -9.65452 -7.41635 -7.41116 -7.40995 -7.40116 -7.39587 -7.39389 -7.02784 -1.20232 -1.05128 -1.03346 -0.99586 -0.98835 -0.95781 -0.93873 -0.92920 -0.85489 -0.81923 -0.81122 -0.78222 -0.75944 -0.72417 -0.69013 -0.67477 -0.65626 -0.64848 -0.63297 -0.62087 -0.60965 -0.59885 -0.58892 -0.58480 -0.57295 -0.56805 -0.56035 -0.54681 -0.52802 -0.52404 -0.52220 -0.51539 -0.48878 -0.48341 -0.48280 -0.47711 -0.47385 -0.45982 -0.41946 -0.41630 -0.08350 -0.02980 -0.00517 0.00535 0.00992 0.01262 0.01589 0.02344 0.02747 0.03210 0.03640 0.04055 0.04272 0.04874 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-0.03862 0.02599 0.02745 -0.01211 0.04140 0.00981 -0.03750 -0.24241 0.01772 0.00491 -0.07302 0.03734 0.18596 0.02777 -0.00393 0.00002 -0.01133 0.00984 0.00151 -0.00034 -0.00075 0.00067 0.02652 0.00330 -0.00205 0.00103 -0.00009 0.00954 -0.00252 -0.00175 -0.00019 -0.00025 0.02759 0.00021 0.00179 -0.00387 -0.00433 -0.00526 0.00215 -0.00294 0.00175 -0.00128 -0.01009 -0.00368 -0.00187 0.00480 0.00238 -0.00450 -0.00322 -0.00806 -0.00044 0.00080 -0.01284 0.00523 -0.00382 0.00643 0.00237 0.00326 0.00428 -0.00470 -0.00039 -0.00007 0.01052 0.00010 -0.00208 0.00588 0.00096 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 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 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 30 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|30 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 0.27050 0.48659 -0.00231 -0.04592 0.01140 0.00797 0.00524 1.10441 0.88466 0.23783 0.23482 0.16696 0.75882 0.53346 0.52881 0.43009 0.45891 0.21025 0.19103 0.33657 0.33212 0.04105 0.02288 -0.01232 0.00443 0.00679 0.00737 0.01756 0.02170 1.10449 0.88463 0.23493 0.23600 0.16156 0.76405 0.53339 0.52825 0.41468 0.45317 0.23910 0.20139 0.32906 0.00275 -0.00638 0.02125 -0.01083 0.00451 0.00562 0.00986 0.01940 0.01994 1.10446 0.88463 0.24002 0.23421 0.16115 0.76325 0.53714 0.53005 0.41648 0.45647 0.14953 0.27134 0.32459 0.16409 -0.03604 0.12197 0.02202 0.00392 0.01090 0.00514 0.02149 0.01786 1.10438 0.88486 0.22667 0.23301 0.17565 0.74875 0.51971 0.54947 0.45459 0.42805 0.15616 0.19090 0.37801 -0.24631 -0.21715 0.19266 -0.05530 0.00390 0.01147 0.00403 0.01815 0.01643 0.27164 0.47541 0.02234 -0.03972 0.01404 0.00609 0.00540 1.10435 0.88463 0.23737 0.23270 0.17465 0.75279 0.53059 0.52032 0.44460 0.45489 0.25525 0.15287 0.35341 -0.07850 0.17082 -0.15048 -0.01242 0.00460 0.00548 0.00992 0.02059 0.01540 0.27055 0.48560 -0.00784 -0.05753 0.00424 0.01474 0.00555 0.27136 0.48290 0.02505 -0.03368 0.01345 0.00619 0.00599 1.13307 0.85441 0.14321 0.19272 0.07611 0.67895 0.38135 0.45639 0.22989 0.29649 0.00403 0.13709 0.13346 0.04776 0.00133 0.13194 0.09062 0.01909 0.02798 0.02956 0.05270 0.05549 0.26176 0.37833 0.21923 0.41842 0.00982 0.02735 0.00732 1.10452 0.88465 0.20404 0.22930 0.19058 0.75692 0.48460 0.52083 0.47583 0.41576 0.09245 0.17349 0.36323 0.01094 -0.08402 -0.16934 -0.04454 0.00717 0.01185 0.01129 0.02467 0.03196 1.09542 0.89593 0.25570 0.27125 0.25766 0.86018 0.59885 0.62116 0.60707 0.67733 0.40126 0.41308 0.39782 -0.46025 -0.04693 -0.10752 -0.04316 0.00918 0.00884 0.00461 0.00736 0.00698 1.10450 0.88476 0.21347 0.22685 0.18450 0.74815 0.51507 0.53967 0.45797 0.49596 0.24809 0.30834 0.21227 0.02202 0.07344 0.02049 0.02037 0.01362 0.02421 0.00673 0.01492 0.01157 1.10449 0.88477 0.21123 0.23203 0.18206 0.74698 0.51169 0.54807 0.45343 0.50205 0.24204 0.33179 0.19967 -0.04038 0.06679 -0.01601 0.00885 0.01338 0.02494 0.00639 0.01480 0.01132 1.10428 0.88501 0.20872 0.21329 0.21896 0.73048 0.50880 0.51348 0.52425 0.50027 0.24590 0.29386 0.30446 0.04714 -0.01982 -0.00516 -0.03752 0.01314 0.01284 0.00696 0.00931 0.01465 0.27189 0.46810 -0.01782 -0.02205 0.00714 0.00430 0.00953 0.27280 0.46000 -0.00512 0.00151 0.00495 0.01242 0.00331 1.10428 0.88501 0.20881 0.21250 0.21956 0.73055 0.50828 0.51209 0.52590 0.49984 0.25236 0.27822 0.31537 0.16128 0.00856 -0.04082 0.00165 0.01436 0.01331 0.00473 0.01028 0.01419 0.27180 0.46559 -0.02221 -0.03146 0.00679 0.00492 0.00912 0.27342 0.46086 0.00563 0.00357 0.00507 0.01238 0.00355 1.10429 0.88504 0.21348 0.22203 0.20382 0.72898 0.51170 0.52434 0.50524 0.50477 0.28375 0.37688 0.18680 0.33222 -0.03805 0.05203 -0.06503 0.01564 0.01445 0.00663 0.00601 0.01500 0.27026 0.47238 0.00014 -0.03127 0.00714 0.00522 0.01019 0.27133 0.47585 0.01949 0.00814 0.00529 0.01173 0.00451 0.27032 0.47276 0.00105 -0.01745 0.00747 0.00467 0.01043 0.27137 0.47438 0.01518 0.00286 0.00528 0.01191 0.00433 0.27199 0.47483 0.00277 -0.02429 0.00917 0.00863 0.00447 0.27178 0.48016 0.02793 0.02298 0.00585 0.01106 0.00439 0.77754 1.18739 0.89494 1.08772 0.99178 1.07260 -0.21323 -0.05768 -0.04583 -0.10199 1.54393 1.54458 1.54252 0.42516 0.42400 0.42799 0.36356 0.35583 0.37497 0.96656 0.95255 1.03418 0.36313 0.33281 0.50719 0.00281 0.00156 0.00281 0.00357 0.00891 0.77754 1.18740 0.89478 1.08800 0.99550 1.06196 -0.06882 -0.06221 -0.07223 -0.07911 1.54617 1.54108 1.54370 0.42086 0.43044 0.42574 0.34240 0.39294 0.36334 0.88019 1.05776 0.99224 0.27778 0.49600 0.45181 0.00243 0.00615 0.00118 0.00612 0.00466 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 H C N C C C H H C H H C H H H H H H Cl Cl 0.266526 -0.518190 -0.150820 -0.404683 0.221908 0.244822 -0.083833 0.284692 0.228731 -0.173631 -0.322221 0.303820 0.268162 -0.346960 -0.240384 -0.293277 0.278918 0.250126 -0.440310 0.295456 0.235529 -0.590025 0.265945 0.203655 0.250753 0.214694 0.252438 0.175836 0.228112 0.094213 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 12 13 14 15 16 19 22 29 30 C C C C C B C N C C C C C Cl Cl -0.251665 0.094002 -0.119991 0.221908 0.144898 -0.173631 0.303820 -0.054059 0.182084 0.290601 0.176323 0.025138 -0.161752 0.228112 0.094213 1.00000 215.901 6.521 206.720 10.437 -15.306 133.184 198.760 0.894 199.488 10.171 -11.910 139.566 -21.4503 -11.5674 -0.0017 -0.0016 0.0012 16.6395 41.7652 75.4975 98.3437 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 41.0635 74.4723 98.2595 124.8895 140.7442 174.9163 212.4013 236.7951 248.0554 282.5987 313.5535 357.9306 380.8858 402.5530 422.8128 460.3628 503.1687 531.6069 550.4670 570.7006 644.5200 658.7206 765.9805 792.9513 799.5647 819.7516 851.7323 888.4338 898.3763 914.4831 921.8766 935.4825 945.1991 978.1237 1019.3389 1037.0757 1045.0019 1051.9881 1057.4042 1098.3424 1108.4529 1130.8104 1163.6767 1182.6028 1210.0692 1227.3872 1243.8970 1247.9881 1298.7354 1309.7567 1311.1692 1340.5545 1358.9766 1366.9434 1399.2568 1408.3084 1413.2056 1424.8584 1456.9560 1469.1627 1492.8558 1499.1680 1499.9099 1505.2371 1515.0526 1531.0550 1547.4446 1643.0621 1685.1086 3052.6065 3059.2218 3065.2552 3088.0365 3110.5859 3124.3438 3126.6063 3130.2400 3154.9428 3174.3320 3213.3552 3224.2981 3233.8999 3238.2053 3379.9570 13.0701 3.7378 3.4216 4.1290 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