Gaussian 16 GINC-IRENE4785 PENASFRA cl_benzopiperidine_h2 AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 227.84139999999996 0 1 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14;11;12/E:(4,5)(8,9)(13,14);;/CRV:2.3,3.3,6.3,7.3,10.3,11.3;;/rA:31nHC3C3C3C3HC3HHBH0H0C3NCCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;s10;s10;/rC:3.3138,3.1614,-.4946;2.3964,2.5969,-.363;2.4442,1.2196,-.203;1.1703,3.2506,-.3421;1.2815,.4634,-.0403;3.4082,.7196,-.1965;.0017,2.5241,-.1715;1.1224,4.3273,-.4606;-.9541,3.0355,-.1577;1.3687,-1.1009,.1689;.3091,-1.4551,1.1782;-.2451,-.9543,.8307;.051,1.1382,-.0319;-1.1439,.3592,.141;-2.0881,.8823,1.1381;-1.8203,.0563,-1.133;-3.1649,-.1582,1.4265;-1.5264,1.1266,2.0427;-2.5657,1.8081,.7805;-2.8933,-1.0032,-.9234;-1.0682,-.288,-1.8433;-2.2691,.9788,-1.5386;-3.8935,-.5621,.1449;-3.8674,.2454,2.1609;-2.6959,-1.0388,1.8796;-3.3979,-1.1956,-1.8723;-2.408,-1.938,-.6197;-4.6132,-1.3591,.3497;-4.4659,.2962,-.2293;.9129,-2.198,-1.2136;2.75,-1.7346,1.1676; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_benzopiperidine_h2.log nprocshared=128 mem=30GB chk=cl_benzopiperidine_h2.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_h2 Add virtual bond connecting atoms H11 and B10 Dist= 2.85D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0852 1.3874 1.3896 1.3965 1.086 1.3865 1.0843 1.5806 1.4034 1.0841 1.3938 1.5056 1.8229 1.8185 0.8238 1.4368 1.4694 1.4739 1.5249 1.0925 1.1015 1.5225 1.0904 1.1031 1.5285 1.0935 1.0958 1.5284 1.0919 1.0962 1.0932 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 120.0816 120.1978 119.7182 121.4829 119.2355 119.2798 119.9324 120.301 119.7665 120.3555 118.0592 121.5623 119.834 120.2332 119.9293 106.4224 118.7825 117.3533 101.0037 94.8445 113.3705 92.7315 120.5626 117.9833 121.4495 115.0251 112.8931 111.3973 109.8259 108.1275 110.9472 111.0445 109.1924 107.6852 110.3284 108.1446 109.4307 110.8604 110.236 107.7734 110.9974 109.2002 108.9213 110.758 109.7754 107.0899 110.89 109.1838 108.6375 110.8515 110.0145 107.1631 110.5113 110.4483 109.1355 110.568 109.1926 106.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -179.5769 0.9098 0.9864 -178.5269 -179.9004 0.2215 -0.4643 179.6575 -178.7662 -0.4868 0.7469 179.0263 -179.8625 -0.5364 0.0163 179.3425 141.5912 -105.5191 37.0189 -36.6267 76.263 -141.199 -0.5254 -179.7552 177.732 -1.4978 1.0393 -179.758 -179.6352 -0.4325 42.3523 -82.3057 162.7312 132.4493 -98.1906 -46.7733 82.5868 -168.9015 -47.5903 70.2881 61.0057 -177.6831 -59.8046 167.9546 46.5537 -70.5905 -60.8489 177.7501 60.6059 -57.0033 -179.3914 63.972 -176.5472 61.0648 -55.5719 64.8601 -57.528 -174.1647 56.2257 178.6496 -64.7942 175.9992 -61.5768 54.9794 -64.7499 57.674 174.2302 53.2737 175.9446 -66.8145 174.753 -62.576 54.6649 -67.1969 55.4741 172.715 -52.7803 -175.3814 67.2736 -174.2295 63.1695 -54.1756 67.4233 -55.1777 -172.5228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00631 0.00664 0.00964 0.01075 0.01567 0.01879 0.02164 0.02213 0.02226 0.02243 0.02248 0.02252 0.02326 0.02348 0.02752 0.03834 0.04150 0.04192 0.04462 0.04773 0.04953 0.04966 0.05516 0.05768 0.06138 0.06720 0.06874 0.07985 0.08156 0.08167 0.08661 0.08848 0.09140 0.09349 0.09842 0.11060 0.12055 0.12310 0.14679 0.14911 0.15959 0.15983 0.16011 0.16079 0.16251 0.16712 0.18800 0.20434 0.21047 0.21843 0.22142 0.22762 0.23178 0.24549 0.25180 0.26650 0.28558 0.28748 0.28817 0.30148 0.32927 0.33510 0.33732 0.34001 0.34120 0.34176 0.34412 0.34430 0.34474 0.34609 0.34620 0.34886 0.35344 0.35412 0.35492 0.35634 0.39799 0.41928 0.42792 0.45411 0.46955 0.47301 0.47894 1.22522 2.04638 6.05755 -2.85453252e-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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.04900 2.62652 2.62488 2.64280 2.04779 2.62366 2.04751 3.05841 2.64032 2.04781 2.61965 2.28264 3.69935 3.51893 4.28235 2.79360 2.83712 2.83512 2.87253 2.05860 2.06476 2.87466 2.05942 2.06149 2.88814 2.06361 2.07092 2.88842 2.06347 2.07054 2.06294 2.07218 2.08966 2.09237 2.10114 2.13194 2.08400 2.06724 2.08343 2.10737 2.09238 2.15578 2.01223 2.11365 2.09129 2.07260 2.11929 1.95598 1.88779 1.98335 1.82383 1.90565 1.89956 1.32531 2.16481 2.04252 2.07563 1.96121 2.00325 1.95669 1.92200 1.85850 1.86030 1.95918 1.95709 1.90157 1.91435 1.85944 1.88174 1.96051 1.94040 1.90407 1.94453 1.88865 1.90087 1.93994 1.92159 1.86603 1.94303 1.88691 1.90292 1.93928 1.92291 1.86664 1.92765 1.92194 1.91136 1.92170 1.91188 1.86837 -3.13873 0.00741 0.00840 -3.12865 3.13513 -0.00499 -0.01201 3.13106 -3.07509 0.00766 0.06199 -3.13844 3.13867 -0.00069 -0.00439 3.13944 2.15547 -2.12643 -0.01521 -0.92398 1.07730 -3.09466 -0.02125 -3.14015 3.06305 -0.05585 0.01818 3.13668 -3.12113 -0.00264 1.12470 -0.91540 -2.94522 1.71595 -2.30422 -1.40416 0.85885 -2.98156 -0.85332 1.17480 1.01484 -3.14011 -1.11199 2.99647 0.87043 -1.17147 -1.02148 3.13568 1.09378 -0.97152 -3.10923 1.15146 -3.03891 1.10657 -0.91593 1.09680 -1.04091 -3.06341 0.98885 3.12362 -1.13618 3.05320 -1.09522 0.92817 -1.09067 1.04410 3.06748 0.95146 3.07763 -1.15553 3.05938 -1.09763 0.95239 -1.15944 0.96674 3.01676 -0.96159 -3.08791 1.14508 -3.06583 1.09104 -0.95915 1.15179 -0.97452 -3.02471 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00007 -0.00002 0.00008 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00009 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -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 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2.11373 2.09128 2.07262 2.11928 1.95592 1.88784 1.98335 1.82394 1.90563 1.89950 1.32498 2.16481 2.04254 2.07561 1.96120 2.00330 1.95668 1.92199 1.85848 1.86029 1.95920 1.95709 1.90159 1.91434 1.85945 1.88174 1.96051 1.94040 1.90406 1.94453 1.88864 1.90087 1.93994 1.92159 1.86602 1.94302 1.88692 1.90290 1.93929 1.92291 1.86664 1.92765 1.92194 1.91136 1.92170 1.91188 1.86837 -3.13875 0.00738 0.00838 -3.12868 3.13518 -0.00494 -0.01196 3.13111 -3.07508 0.00764 0.06202 -3.13845 3.13865 -0.00073 -0.00441 3.13940 2.15490 -2.12688 -0.01570 -0.92452 1.07689 -3.09511 -0.02121 -3.13998 3.06305 -0.05572 0.01818 3.13654 -3.12116 -0.00280 1.12487 -0.91532 -2.94512 1.71580 -2.30434 -1.40417 0.85887 -2.98149 -0.85324 1.17488 1.01485 -3.14009 -1.11196 2.99642 0.87039 -1.17151 -1.02150 3.13565 1.09376 -0.97152 -3.10923 1.15146 -3.03889 1.10659 -0.91591 1.09678 -1.04093 -3.06343 0.98888 3.12366 -1.13614 3.05323 -1.09517 0.92821 -1.09065 1.04414 3.06752 0.95146 3.07764 -1.15552 3.05938 -1.09763 0.95239 -1.15944 0.96674 3.01676 -0.96161 -3.08793 1.14507 -3.06586 1.09100 -0.95919 1.15175 -0.97457 -3.02476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.001074 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.427267e-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 R32 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0843 1.3899 1.389 1.3985 1.0836 1.3884 1.0835 1.6184 1.3972 1.0837 1.3863 1.2079 1.9576 1.8621 2.2661 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 119.7288 119.8839 120.3866 122.1512 119.4043 118.4439 119.3716 120.7436 119.8847 123.5171 115.2923 121.1033 119.8221 118.7514 121.4264 112.0696 108.1626 113.6376 104.498 109.186 108.8365 75.9349 124.0345 117.0281 118.925 112.3693 114.7775 112.1101 110.1227 106.4842 106.5875 112.2527 112.1332 108.9519 109.6843 106.5381 107.8157 112.329 111.1765 109.0952 111.4134 108.2118 108.9118 111.1502 110.0988 106.9154 111.3274 108.112 109.0295 111.1126 110.1744 106.9507 110.4461 110.1189 109.5129 110.1053 109.5425 107.0495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 -179.8362 0.4245 0.481 -179.2582 179.6297 -0.2858 -0.688 179.3965 -176.1897 0.4388 3.552 -179.8195 179.8323 -0.0395 -0.2515 179.8768 123.4992 -121.8357 -0.8716 -52.9404 61.7247 -177.3111 -1.2174 -179.9173 175.4998 -3.2001 1.0418 179.7186 -178.8279 -0.151 64.4405 -52.4484 -168.7488 98.3165 -132.0222 -80.4525 49.2087 -170.8308 -48.8915 67.3111 58.1458 -179.9148 -63.7123 171.6848 49.8722 -67.1201 -58.5263 179.661 62.6688 -55.6638 -178.1456 65.9735 -174.1164 63.4017 -52.4791 62.8422 -59.6397 -175.5205 56.6572 178.9703 -65.0985 174.9357 -62.7513 53.1799 -62.4908 59.8223 175.7535 54.5144 176.3354 -66.207 175.2894 -62.8896 54.568 -66.4311 55.3899 172.8475 -55.0953 -176.9244 65.6084 -175.6591 62.5118 -54.9554 65.993 -55.8361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 17 No pseudopotential on this center. 31 17 No pseudopotential on this center. 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.84139999999996 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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 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 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 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 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 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|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 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 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 0.27215 0.49377 0.02108 -0.04647 0.01151 0.00739 0.00547 1.10442 0.88468 0.23360 0.23150 0.17277 0.75724 0.52574 0.52283 0.43673 0.45297 0.21600 0.20389 0.33902 0.25253 0.04120 -0.00067 -0.00694 0.00583 0.00733 0.00821 0.01629 0.02115 1.10444 0.88467 0.23422 0.22999 0.17165 0.75835 0.53010 0.51971 0.43360 0.46066 0.25561 0.18644 0.34224 -0.27304 -0.01410 -0.17110 0.01798 0.00477 0.00698 0.00890 0.01954 0.01885 1.10440 0.88471 0.23722 0.22664 0.17555 0.75488 0.53154 0.51520 0.44329 0.44812 0.15421 0.27398 0.35215 0.16770 -0.03604 0.12193 0.02152 0.00416 0.01148 0.00563 0.02082 0.01664 1.10451 0.88468 0.22640 0.23649 0.16493 0.76147 0.51477 0.54454 0.42270 0.42526 0.15132 0.28278 0.30467 0.11450 -0.28775 -0.16013 -0.01638 0.00517 0.01143 0.00674 0.01519 0.01777 0.27182 0.47715 0.04427 -0.00828 0.01277 0.00667 0.00603 1.10436 0.88465 0.23427 0.22946 0.17978 0.75124 0.52447 0.51693 0.45122 0.45458 0.24573 0.17711 0.35414 -0.09165 0.14090 -0.18400 0.02648 0.00527 0.00672 0.01052 0.01957 0.01520 0.27208 0.49267 0.01890 -0.04618 0.00424 0.01374 0.00670 0.27210 0.49087 0.04866 -0.03874 0.01262 0.00632 0.00657 1.13262 0.85498 0.13640 0.14755 0.14917 0.61214 0.37128 0.37797 0.38704 0.38438 0.16654 0.11488 0.17389 0.20300 0.08149 0.12075 0.13682 0.02243 0.03558 0.03067 0.03615 0.02696 0.26726 0.51774 0.16134 -0.10058 0.00386 0.00176 0.00583 0.25627 0.36763 0.21302 0.20156 0.01080 0.02742 0.00723 1.10448 0.88463 0.20240 0.22429 0.20170 0.75298 0.47921 0.51146 0.49484 0.42611 0.09783 0.15249 0.37787 0.33499 -0.10091 -0.00646 -0.03193 0.00880 0.01097 0.01089 0.02422 0.03147 1.09542 0.89594 0.25767 0.27380 0.25412 0.86077 0.60178 0.62624 0.60002 0.66978 0.39761 0.42513 0.38402 -0.48265 -0.05643 -0.10759 -0.05392 0.00922 0.00948 0.00439 0.00713 0.00713 1.10447 0.88475 0.21594 0.22539 0.18534 0.74684 0.51943 0.53685 0.46033 0.48897 0.25807 0.30003 0.20842 0.01596 0.03825 0.04319 0.02321 0.01520 0.02349 0.00650 0.01438 0.01226 1.10446 0.88480 0.20954 0.22883 0.18919 0.74499 0.50845 0.54192 0.46655 0.49756 0.24135 0.31562 0.21879 -0.02376 0.06734 -0.04398 -0.01407 0.01387 0.02484 0.00596 0.01425 0.01265 1.10428 0.88500 0.21005 0.21369 0.21717 0.73032 0.51081 0.51421 0.51963 0.49974 0.25082 0.29697 0.30550 0.01123 -0.02224 -0.01016 -0.01212 0.01351 0.01315 0.00591 0.00908 0.01526 0.27222 0.45764 0.00372 0.02688 0.00821 0.00441 0.00878 0.27338 0.46519 0.00603 -0.00629 0.00510 0.01205 0.00319 1.10428 0.88500 0.21078 0.21314 0.21694 0.73030 0.51061 0.51307 0.52061 0.49984 0.26777 0.28458 0.30008 0.24851 0.02439 -0.04464 -0.00370 0.01401 0.01419 0.00476 0.00924 0.01466 0.27214 0.46080 -0.01596 -0.01561 0.00680 0.00465 0.00933 0.27424 0.46696 0.02336 0.02237 0.00536 0.01210 0.00346 1.10430 0.88504 0.21275 0.22059 0.20528 0.72956 0.50997 0.52061 0.50747 0.49894 0.28481 0.37299 0.19339 0.30775 -0.05145 0.05445 -0.05956 0.01615 0.01436 0.00621 0.00518 0.01618 0.27129 0.47756 0.01354 -0.03939 0.00688 0.00504 0.01046 0.27119 0.47274 0.01611 0.00428 0.00568 0.01145 0.00434 0.27139 0.47805 0.01467 -0.01605 0.00772 0.00472 0.01001 0.27124 0.46975 0.01661 0.02410 0.00582 0.01161 0.00421 0.27267 0.47895 0.01537 -0.02577 0.00862 0.00903 0.00451 0.27243 0.48297 0.04000 0.02492 0.00612 0.01074 0.00435 0.77752 1.18744 0.89448 1.08853 0.98143 1.07631 -0.15444 -0.10397 -0.02394 -0.07110 1.54296 1.54392 1.54420 0.42708 0.42537 0.42482 0.37247 0.36185 0.35973 1.00612 0.98260 0.97114 0.53314 0.48735 0.44331 0.00229 0.00184 0.00423 0.00149 0.00202 0.77750 1.18746 0.89415 1.08888 0.98315 1.06560 -0.04562 -0.05787 -0.07415 -0.07352 1.54646 1.54222 1.54208 0.42048 0.42840 0.42868 0.33816 0.38059 0.38177 0.88880 1.02574 1.03193 0.33657 0.57548 0.55914 0.00179 0.00353 0.00068 0.00459 0.00346 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H Cl Cl 0.235086 -0.426338 0.269525 -0.435713 0.268924 0.189577 -0.056955 0.237858 0.201601 -0.702670 0.142787 -0.083937 -0.192325 0.320919 -0.327267 -0.209157 -0.281801 0.218125 0.241362 -0.538419 0.277841 0.192148 -0.554953 0.254626 0.214217 0.229501 0.196659 0.236618 0.158480 -0.090189 -0.186131 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 60 61 62 63 64 65 66 67 68 69 O O O O O V V V V V -0.366506 -0.351005 -0.345884 -0.339217 -0.330170 0.030560 0.034930 0.039795 0.042406 0.048016 2.268741 2.141753 1.469866 1.854129 1.445437 0.182451 1.250775 1.152903 0.175803 0.197280 1.424559904871D+03 -10.7726 6.9534 -1.7129 12.9357 -99.2480 -110.2983 -106.9296 11.6312 -5.1741 -0.1683 6.2439 -4.8063 -1.4376 11.6312 -5.1741 -0.1683 -84.6738 45.8192 -37.7665 -21.6838 30.3640 -27.8249 -34.2077 2.0645 -24.7124 6.3139 -3109.5509 -1759.7763 -655.2567 80.7222 -172.4354 23.7392 88.9397 -140.0351 152.6630 -818.4847 -646.5074 -429.7917 64.2934 -64.0658 -7.8261 0 -1428.8951187 3.512E-9 7.105E-6 4.6422233,-3.5733963,-1.0688269,8.6474886,-3.84684,-0.1251237 C01 [X(C11H16B1Cl2N1)] -4.2382549 2.7356804 -0.6739011 0.000001544 -0.000000002 0.000005976 -0.000004038 0.000002163 0.000003277 -0.000002753 -0.000002588 0.000006778 0.000004969 0.000001760 0.000004276 0.000004196 -0.000001023 0.000005819 0.000000802 0.000000755 0.000002744 -0.000000752 -0.000000558 0.000006788 0.000000326 0.000000239 0.000004378 0.000000072 0.000000309 0.000001573 -0.000007044 -0.000014249 0.000002181 0.000016128 0.000002412 0.000002017 0.000026531 -0.000005167 0.000020676 -0.000004399 -0.000020684 -0.000002065 -0.000020024 0.000023407 -0.000030148 -0.000003673 -0.000002066 0.000005312 -0.000006265 0.000009094 -0.000004852 -0.000000922 -0.000001382 -0.000002210 0.000001021 -0.000001827 -0.000000365 -0.000001018 -0.000001222 -0.000000836 -0.000001430 0.000002238 -0.000001955 0.000000610 0.000003763 -0.000000422 -0.000000145 0.000002950 -0.000002244 -0.000000317 0.000002117 -0.000005094 -0.000001621 -0.000002383 -0.000002213 -0.000001399 -0.000000819 -0.000003202 0.000001830 0.000001035 -0.000002848 0.000001512 0.000000429 -0.000003595 0.000000247 -0.000000642 -0.000004906 -0.000000879 -0.000000280 -0.000001891 -0.000000143 0.000000141 -0.000004406 -0.000002966 0.000002079 0.000001457 227.84139999999996 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,15.4/rA:31nHC3C3C3C3HC3HHB4HHC3N4CCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s12s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;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;.6026,-1.155,1.7598;-.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; Gaussian 16 GINC-IRENE4785 PENASFRA cl_benzopiperidine_h2 AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.84139999999996 AuxInfo=1/0/N:23,2,4,17,20,3,7,15,16,5,13,10,30,31,14/E:(4,5)(8,9)(13,14)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.4,15.4/rA:31nHC3C3C3C3HC3HHB4HHC3N4CCCHHCHHCHHHHHHClCl/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s12s13;s14;s14;s15;s15;s15;s16;s16;s16;s17s20;s17;s17;s20;s20;s23;s23;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;.6026,-1.155,1.7598;-.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; cl_benzopiperidine_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0843 1.3899 1.389 1.3985 1.0836 1.3884 1.0835 1.6184 1.3972 1.0837 1.3863 1.2079 1.9576 1.8621 2.2661 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 119.7288 119.8839 120.3866 122.1512 119.4043 118.4439 119.3716 120.7436 119.8847 123.5171 115.2923 121.1033 119.8221 118.7514 121.4264 112.0696 108.1626 113.6376 104.498 109.186 108.8365 75.9349 124.0345 117.0281 118.925 112.3693 114.7775 112.1101 110.1227 106.4842 106.5875 112.2527 112.1332 108.9519 109.6843 106.5381 107.8157 112.329 111.1765 109.0952 111.4134 108.2118 108.9118 111.1502 110.0988 106.9154 111.3274 108.112 109.0295 111.1126 110.1744 106.9507 110.4461 110.1189 109.5129 110.1053 109.5425 107.0495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 29 -179.8362 0.4245 0.481 -179.2582 179.6297 -0.2858 -0.688 179.3965 -176.1897 0.4388 3.552 -179.8195 179.8323 -0.0395 -0.2515 179.8768 123.4992 -121.8357 -0.8716 -52.9404 61.7247 -177.3111 -1.2174 -179.9173 175.4998 -3.2001 1.0418 179.7186 -178.8279 -0.151 64.4405 -52.4484 -168.7488 98.3165 -132.0222 -80.4525 49.2087 -170.8308 -48.8915 67.3111 58.1458 -179.9148 -63.7123 171.6848 49.8722 -67.1201 -58.5263 179.661 62.6688 -55.6638 -178.1456 65.9735 -174.1164 63.4017 -52.4791 62.8422 -59.6397 -175.5205 56.6572 178.9703 -65.0985 174.9357 -62.7513 53.1799 -62.4908 59.8223 175.7535 54.5144 176.3354 -66.207 175.2894 -62.8896 54.568 -66.4311 55.3899 172.8475 -55.0953 -176.9244 65.6084 -175.6591 62.5118 -54.9554 65.993 -55.8361 -173.3033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00228 0.00480 0.00489 0.00758 0.01046 0.01200 0.01775 0.01783 0.01805 0.01918 0.02146 0.02278 0.02460 0.02649 0.02766 0.02988 0.03571 0.03755 0.03902 0.03958 0.04001 0.04223 0.04505 0.04772 0.05449 0.05645 0.06244 0.06471 0.06662 0.07012 0.07534 0.07761 0.07920 0.08311 0.08522 0.08655 0.10127 0.10356 0.10575 0.11152 0.11680 0.11836 0.12294 0.12570 0.13441 0.15211 0.16272 0.17767 0.18309 0.18465 0.19229 0.19399 0.19692 0.20039 0.21348 0.22914 0.25574 0.26010 0.26343 0.26472 0.26569 0.28798 0.29346 0.30288 0.33022 0.33192 0.33327 0.33505 0.34228 0.34280 0.34340 0.34537 0.34615 0.35055 0.35152 0.36113 0.36315 0.36461 0.36760 0.40240 0.43344 0.47301 0.48336 0.51784 0.83140 2.04121 9.31851 Angle between quadratic step and forces= 84.88 degrees. 1 2 0.00028991 0.00000010 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.04900 2.62652 2.62488 2.64280 2.04779 2.62366 2.04751 3.05841 2.64032 2.04781 2.61965 2.28264 3.69935 3.51893 4.28235 2.79360 2.83712 2.83512 2.87253 2.05860 2.06476 2.87466 2.05942 2.06149 2.88814 2.06361 2.07092 2.88842 2.06347 2.07054 2.06294 2.07218 2.08966 2.09237 2.10114 2.13194 2.08400 2.06724 2.08343 2.10737 2.09238 2.15578 2.01223 2.11365 2.09129 2.07260 2.11929 1.95598 1.88779 1.98335 1.82383 1.90565 1.89956 1.32531 2.16481 2.04252 2.07563 1.96121 2.00325 1.95669 1.92200 1.85850 1.86030 1.95918 1.95709 1.90157 1.91435 1.85944 1.88174 1.96051 1.94040 1.90407 1.94453 1.88865 1.90087 1.93994 1.92159 1.86603 1.94303 1.88691 1.90292 1.93928 1.92291 1.86664 1.92765 1.92194 1.91136 1.92170 1.91188 1.86837 -3.13873 0.00741 0.00840 -3.12865 3.13513 -0.00499 -0.01201 3.13106 -3.07509 0.00766 0.06199 -3.13844 3.13867 -0.00069 -0.00439 3.13944 2.15547 -2.12643 -0.01521 -0.92398 1.07730 -3.09466 -0.02125 -3.14015 3.06305 -0.05585 0.01818 3.13668 -3.12113 -0.00264 1.12470 -0.91540 -2.94522 1.71595 -2.30422 -1.40416 0.85885 -2.98156 -0.85332 1.17480 1.01484 -3.14011 -1.11199 2.99647 0.87043 -1.17147 -1.02148 3.13568 1.09378 -0.97152 -3.10923 1.15146 -3.03891 1.10657 -0.91593 1.09680 -1.04091 -3.06341 0.98885 3.12362 -1.13618 3.05320 -1.09522 0.92817 -1.09067 1.04410 3.06748 0.95146 3.07763 -1.15553 3.05938 -1.09763 0.95239 -1.15944 0.96674 3.01676 -0.96159 -3.08791 1.14508 -3.06583 1.09104 -0.95915 1.15179 -0.97452 -3.02471 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00007 -0.00002 0.00008 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00009 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00013 -0.00004 0.00016 -0.00001 0.00004 -0.00003 -0.00003 0.00009 -0.00004 0.00014 -0.00008 -0.00005 -0.00057 -0.00001 0.00008 -0.00007 -0.00002 0.00007 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00013 -0.00002 0.00014 -0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00095 -0.00075 -0.00078 -0.00079 -0.00059 -0.00062 0.00000 0.00015 -0.00014 0.00000 0.00002 -0.00013 0.00001 -0.00014 0.00023 0.00005 0.00008 -0.00021 -0.00018 -0.00007 -0.00004 0.00012 0.00011 0.00011 0.00004 0.00003 0.00004 -0.00007 -0.00009 -0.00008 -0.00004 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00005 0.00005 0.00002 0.00003 0.00003 -0.00001 -0.00004 -0.00004 -0.00000 -0.00002 -0.00003 -0.00000 -0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 2.04900 2.62653 2.62487 2.64281 2.04778 2.62366 2.04751 3.05847 2.64036 2.04781 2.61966 2.28259 3.69934 3.51895 4.28439 2.79357 2.83715 2.83512 2.87253 2.05860 2.06476 2.87466 2.05942 2.06150 2.88814 2.06361 2.07091 2.88842 2.06347 2.07054 2.06294 2.07218 2.08964 2.09238 2.10114 2.13198 2.08396 2.06724 2.08340 2.10740 2.09239 2.15565 2.01219 2.11381 2.09128 2.07264 2.11926 1.95595 1.88788 1.98331 1.82397 1.90557 1.89950 1.32474 2.16480 2.04260 2.07556 1.96120 2.00332 1.95668 1.92198 1.85848 1.86031 1.95919 1.95710 1.90158 1.91434 1.85946 1.88174 1.96052 1.94039 1.90405 1.94453 1.88866 1.90086 1.93994 1.92158 1.86602 1.94303 1.88692 1.90291 1.93928 1.92291 1.86664 1.92765 1.92193 1.91137 1.92168 1.91189 1.86836 -3.13873 0.00740 0.00840 -3.12866 3.13516 -0.00497 -0.01198 3.13107 -3.07496 0.00764 0.06213 -3.13845 3.13864 -0.00073 -0.00440 3.13941 2.15452 -2.12718 -0.01599 -0.92478 1.07671 -3.09528 -0.02124 -3.14000 3.06291 -0.05585 0.01821 3.13656 -3.12112 -0.00277 1.12492 -0.91534 -2.94514 1.71574 -2.30440 -1.40423 0.85882 -2.98144 -0.85321 1.17491 1.01487 -3.14008 -1.11195 2.99639 0.87034 -1.17155 -1.02152 3.13562 1.09373 -0.97152 -3.10924 1.15144 -3.03888 1.10658 -0.91592 1.09679 -1.04093 -3.06343 0.98887 3.12365 -1.13616 3.05324 -1.09517 0.92821 -1.09065 1.04413 3.06751 0.95144 3.07760 -1.15557 3.05938 -1.09765 0.95236 -1.15945 0.96671 3.01673 -0.96158 -3.08788 1.14512 -3.06583 1.09105 -0.95913 1.15180 -0.97451 -3.02469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.001664 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.423688e-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 R32 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 13 14 14 15 15 15 16 16 16 17 17 17 20 20 20 23 23 2 3 4 5 6 7 8 10 13 9 13 11 30 31 12 14 15 16 17 18 19 20 21 22 23 24 25 23 26 27 28 29 1.0843 1.3899 1.389 1.3985 1.0836 1.3884 1.0835 1.6184 1.3972 1.0837 1.3863 1.2079 1.9576 1.8621 2.2661 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 30 10 5 5 7 13 13 15 14 14 14 17 17 18 14 14 14 20 20 21 15 15 15 23 23 24 16 16 16 23 23 26 17 17 17 20 20 28 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 30 31 30 31 31 12 7 14 14 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 23 26 27 26 27 27 20 28 29 28 29 29 119.7288 119.8839 120.3866 122.1512 119.4043 118.4439 119.3716 120.7436 119.8847 123.5171 115.2923 121.1033 119.8221 118.7514 121.4264 112.0696 108.1626 113.6376 104.498 109.186 108.8365 75.9349 124.0345 117.0281 118.925 112.3693 114.7775 112.1101 110.1227 106.4842 106.5875 112.2527 112.1332 108.9519 109.6843 106.5381 107.8157 112.329 111.1765 109.0952 111.4134 108.2118 108.9118 111.1502 110.0988 106.9154 111.3274 108.112 109.0295 111.1126 110.1744 106.9507 110.4461 110.1189 109.5129 110.1053 109.5425 107.0495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 30 31 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 18 18 18 19 19 19 14 14 14 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 16 16 16 26 26 26 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 30 31 11 30 31 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 18 19 17 18 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 26 27 23 26 27 23 26 27 20 28 29 20 28 29 20 28 29 17 28 29 17 28 29 17 28 -179.8362 0.4245 0.481 -179.2582 179.6297 -0.2858 -0.688 179.3965 -176.1897 0.4388 3.552 -179.8195 179.8323 -0.0395 -0.2515 179.8768 123.4992 -121.8357 -0.8716 -52.9404 61.7247 -177.3111 -1.2174 -179.9173 175.4998 -3.2001 1.0418 179.7186 -178.8279 -0.151 64.4405 -52.4484 -168.7488 98.3165 -132.0222 -80.4525 49.2087 -170.8308 -48.8915 67.3111 58.1458 -179.9148 -63.7123 171.6848 49.8722 -67.1201 -58.5263 179.661 62.6688 -55.6638 -178.1456 65.9735 -174.1164 63.4017 -52.4791 62.8422 -59.6397 -175.5205 56.6572 178.9703 -65.0985 174.9357 -62.7513 53.1799 -62.4908 59.8223 175.7535 54.5144 176.3354 -66.207 175.2894 -62.8896 54.568 -66.4311 55.3899 172.8475 -55.0953 -176.9244 65.6084 -175.6591 62.5118 -54.9554 65.993 -55.8361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.084282 0.000000 2.145261 1.389896 0.000000 2.146130 1.389028 2.411293 0.000000 3.414207 2.440581 1.398511 2.836790 0.000000 2.459632 2.141270 1.083641 3.387823 2.138634 0.000000 3.381693 2.397655 2.773103 1.388381 2.458048 3.856662 0.000000 2.483165 2.154548 3.396870 1.083497 3.920274 4.285690 2.144908 0.000000 4.278293 3.380802 3.856727 2.144371 3.436190 4.940278 1.083653 2.467154 0.000000 4.804141 3.945384 2.659853 4.452980 1.618440 2.837049 3.933078 5.536097 4.785842 0.000000 5.557886 4.659405 3.484922 4.991190 2.355313 3.734774 4.293374 6.044942 5.002407 1.207921 0.000000 5.649958 4.589134 3.796810 4.384637 2.416118 4.491733 3.257668 5.346383 3.644683 2.294324 2.266122 0.000000 3.820693 2.736469 2.361700 2.387651 1.397198 3.349490 1.386261 3.373030 2.159294 2.628267 2.979426 2.008819 0.000000 5.298988 4.214768 3.711229 3.738114 2.452507 4.585339 2.467688 4.610265 2.691727 2.906836 2.854972 1.034077 1.478309 0.000000 6.030376 4.980131 4.529609 4.438054 3.344183 5.364349 3.200032 5.212571 3.218147 3.603234 3.040841 2.065623 2.475629 1.501337 0.000000 6.086544 5.034611 4.757689 4.304962 3.632201 5.681131 2.980432 4.982287 2.771924 4.149350 4.225293 2.020520 2.509035 1.500282 2.490066 0.000000 7.493833 6.429841 5.864005 5.896341 4.564390 6.621628 4.598015 6.656482 4.481794 4.408633 3.664426 2.626944 3.801397 2.476876 1.520078 2.928811 0.000000 5.740952 4.746882 4.160974 4.449697 3.061007 4.868452 3.434291 5.291572 3.709402 3.166798 2.419617 2.395641 2.591062 2.090185 1.089364 3.401213 2.179798 0.000000 5.985219 4.978375 4.828015 4.188020 3.843932 5.762251 2.964054 4.776410 2.691420 4.445860 3.984563 2.941937 2.739669 2.093906 1.092626 2.719175 2.180820 1.775860 0.000000 7.536813 6.469566 6.037724 5.795652 4.774204 6.876025 4.446584 6.477777 4.173308 4.858410 4.691894 2.580393 3.819194 2.470301 2.924164 1.521204 2.510809 3.897828 3.320352 0.000000 5.837557 4.840539 4.567094 4.222464 3.569242 5.437223 3.083281 4.902756 3.043665 4.139890 4.504445 2.333549 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1.957610 2.544654 2.159161 3.389371 3.102884 4.150687 3.730934 4.485543 4.171940 5.072477 4.082955 3.448655 4.743739 4.935444 5.453413 3.901274 4.878852 3.394151 5.466584 5.800838 0.000000 5.098309 4.561765 3.183497 5.496955 2.916099 2.662302 5.366985 6.539050 6.344687 1.862136 2.530816 4.137530 4.236391 4.755303 5.365316 5.969696 6.140295 4.744233 6.173796 6.668402 5.831531 6.724479 7.138024 6.801356 5.600530 7.608714 6.200105 7.788564 7.864781 3.107042 0.000000 0.6074965 0.3757775 0.2730224 1 -1428.89511874 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.61D-14 1.04D-09 XBig12= 8.57D+01 2.87D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.61D-14 1.04D-09 XBig12= 7.47D+00 3.80D-01. 93 vectors produced by pass 2 Test12= 2.61D-14 1.04D-09 XBig12= 1.86D-01 5.10D-02. 93 vectors produced by pass 3 Test12= 2.61D-14 1.04D-09 XBig12= 2.23D-03 5.62D-03. 93 vectors produced by pass 4 Test12= 2.61D-14 1.04D-09 XBig12= 2.11D-05 4.57D-04. 93 vectors produced by pass 5 Test12= 2.61D-14 1.04D-09 XBig12= 1.81D-07 3.66D-05. 91 vectors produced by pass 6 Test12= 2.61D-14 1.04D-09 XBig12= 1.26D-09 2.52D-06. 36 vectors produced by pass 7 Test12= 2.61D-14 1.04D-09 XBig12= 7.56D-12 1.87D-07. 3 vectors produced by pass 8 Test12= 2.61D-14 1.04D-09 XBig12= 4.62D-14 1.42D-08. 1 vectors produced by pass 9 Test12= 2.61D-14 1.04D-09 XBig12= 2.76D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 689 with 96 vectors. Isotropic polarizability for W= 0.000000 195.18 Bohr**3. 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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 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 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 0.27215 0.49377 0.02108 -0.04647 0.01151 0.00739 0.00547 1.10442 0.88468 0.23360 0.23150 0.17277 0.75724 0.52574 0.52283 0.43673 0.45297 0.21600 0.20389 0.33902 0.25253 0.04120 -0.00067 -0.00694 0.00583 0.00733 0.00821 0.01629 0.02115 1.10444 0.88467 0.23422 0.22999 0.17165 0.75835 0.53010 0.51971 0.43360 0.46066 0.25561 0.18644 0.34224 -0.27304 -0.01410 -0.17110 0.01798 0.00477 0.00698 0.00890 0.01954 0.01885 1.10440 0.88471 0.23722 0.22664 0.17555 0.75488 0.53154 0.51520 0.44329 0.44812 0.15421 0.27398 0.35215 0.16770 -0.03604 0.12193 0.02152 0.00416 0.01148 0.00563 0.02082 0.01664 1.10451 0.88468 0.22640 0.23649 0.16493 0.76147 0.51477 0.54454 0.42270 0.42526 0.15132 0.28278 0.30467 0.11450 -0.28775 -0.16013 -0.01638 0.00517 0.01143 0.00674 0.01519 0.01777 0.27182 0.47715 0.04427 -0.00828 0.01277 0.00667 0.00603 1.10436 0.88465 0.23427 0.22946 0.17978 0.75124 0.52447 0.51693 0.45122 0.45458 0.24573 0.17711 0.35414 -0.09165 0.14090 -0.18400 0.02648 0.00527 0.00672 0.01052 0.01957 0.01520 0.27208 0.49267 0.01890 -0.04618 0.00424 0.01374 0.00670 0.27210 0.49087 0.04866 -0.03874 0.01262 0.00632 0.00657 1.13262 0.85498 0.13640 0.14755 0.14917 0.61214 0.37128 0.37797 0.38704 0.38438 0.16654 0.11488 0.17389 0.20300 0.08149 0.12075 0.13682 0.02243 0.03558 0.03067 0.03615 0.02696 0.26726 0.51774 0.16134 -0.10058 0.00386 0.00176 0.00583 0.25627 0.36763 0.21302 0.20156 0.01080 0.02742 0.00723 1.10448 0.88463 0.20240 0.22429 0.20170 0.75298 0.47921 0.51146 0.49484 0.42611 0.09783 0.15249 0.37787 0.33499 -0.10091 -0.00646 -0.03193 0.00880 0.01097 0.01089 0.02422 0.03147 1.09542 0.89594 0.25767 0.27380 0.25412 0.86077 0.60178 0.62624 0.60002 0.66978 0.39761 0.42513 0.38402 -0.48265 -0.05643 -0.10759 -0.05392 0.00922 0.00948 0.00439 0.00713 0.00713 1.10447 0.88475 0.21594 0.22539 0.18534 0.74684 0.51943 0.53685 0.46033 0.48897 0.25807 0.30003 0.20842 0.01596 0.03825 0.04319 0.02321 0.01520 0.02349 0.00650 0.01438 0.01226 1.10446 0.88480 0.20954 0.22883 0.18919 0.74499 0.50845 0.54192 0.46655 0.49756 0.24135 0.31562 0.21879 -0.02376 0.06734 -0.04398 -0.01407 0.01387 0.02484 0.00596 0.01425 0.01265 1.10428 0.88500 0.21005 0.21369 0.21717 0.73032 0.51081 0.51421 0.51963 0.49974 0.25082 0.29697 0.30550 0.01123 -0.02224 -0.01016 -0.01212 0.01351 0.01315 0.00591 0.00908 0.01526 0.27222 0.45764 0.00372 0.02688 0.00821 0.00441 0.00878 0.27338 0.46519 0.00603 -0.00629 0.00510 0.01205 0.00319 1.10428 0.88500 0.21078 0.21314 0.21694 0.73030 0.51061 0.51307 0.52061 0.49984 0.26777 0.28458 0.30008 0.24851 0.02439 -0.04464 -0.00370 0.01401 0.01419 0.00476 0.00924 0.01466 0.27214 0.46080 -0.01596 -0.01561 0.00680 0.00465 0.00933 0.27424 0.46696 0.02336 0.02237 0.00536 0.01210 0.00346 1.10430 0.88504 0.21275 0.22059 0.20528 0.72956 0.50997 0.52061 0.50747 0.49894 0.28481 0.37299 0.19339 0.30775 -0.05145 0.05445 -0.05956 0.01615 0.01436 0.00621 0.00518 0.01618 0.27129 0.47756 0.01354 -0.03939 0.00688 0.00504 0.01046 0.27119 0.47274 0.01611 0.00428 0.00568 0.01145 0.00434 0.27139 0.47805 0.01467 -0.01605 0.00772 0.00472 0.01001 0.27124 0.46975 0.01661 0.02410 0.00582 0.01161 0.00421 0.27267 0.47895 0.01537 -0.02577 0.00862 0.00903 0.00451 0.27243 0.48297 0.04000 0.02492 0.00612 0.01074 0.00435 0.77752 1.18744 0.89448 1.08853 0.98143 1.07631 -0.15444 -0.10397 -0.02394 -0.07110 1.54296 1.54392 1.54420 0.42708 0.42537 0.42482 0.37247 0.36185 0.35973 1.00612 0.98260 0.97114 0.53314 0.48735 0.44331 0.00229 0.00184 0.00423 0.00149 0.00202 0.77750 1.18746 0.89415 1.08888 0.98315 1.06560 -0.04562 -0.05787 -0.07415 -0.07352 1.54646 1.54222 1.54208 0.42048 0.42840 0.42868 0.33816 0.38059 0.38177 0.88880 1.02574 1.03193 0.33657 0.57548 0.55914 0.00179 0.00353 0.00068 0.00459 0.00346 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 H C C C C H C H H B H H C N C C C H H C H H C H H H H H H Cl Cl 0.235086 -0.426338 0.269525 -0.435713 0.268924 0.189577 -0.056955 0.237858 0.201601 -0.702670 0.142787 -0.083937 -0.192325 0.320919 -0.327267 -0.209157 -0.281801 0.218125 0.241362 -0.538419 0.277841 0.192149 -0.554953 0.254626 0.214217 0.229501 0.196659 0.236618 0.158480 -0.090189 -0.186131 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 20 23 30 31 C C C C C B C N C C C C C Cl Cl -0.191252 0.459103 -0.197855 0.268924 0.144646 -0.559884 -0.192325 0.236982 0.132220 0.260832 0.187041 -0.112259 -0.159856 -0.090189 -0.186131 -0.00000 223.948 7.918 207.246 10.016 -13.566 154.339 203.288 0.560 197.034 8.913 -10.191 157.376 -5.7767 -4.3947 -0.0029 -0.0015 -0.0012 4.4648 44.9861 62.2576 79.7767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8052 62.1302 79.7491 87.8217 119.8947 165.4103 196.9368 220.9836 243.5301 258.2101 285.7507 319.8945 339.7745 396.1990 441.2173 462.8166 498.0529 529.2743 549.8592 572.3455 593.9358 648.3683 700.1461 763.5734 781.2011 792.6081 807.6479 820.0692 856.2381 891.1971 902.1513 926.0511 930.7261 973.3116 989.3421 1027.6475 1034.6383 1036.7692 1058.9397 1069.8094 1076.1003 1083.4598 1109.4417 1131.5658 1155.3417 1184.7919 1193.8725 1195.9514 1225.7275 1243.9205 1291.1406 1306.7004 1313.4311 1333.0317 1358.1566 1365.2824 1400.2611 1404.5672 1405.7340 1420.5483 1439.1156 1477.8169 1490.3882 1491.6578 1495.7897 1500.4735 1506.5334 1518.1940 1540.8949 1643.5164 1686.0863 2488.1493 3042.5798 3054.0598 3057.3633 3089.3861 3100.4786 3114.7110 3118.7364 3121.7441 3162.0164 3164.1508 3192.1557 3202.9632 3212.3369 3219.7881 3257.2125 13.7036 3.2801 4.2319 3.9369 5.5637 4.5897 7.5628 5.4595 2.3879 3.7871 5.1494 3.6391 2.8526 2.4326 3.9969 3.0049 2.7648 2.1252 3.6326 4.8976 4.3386 4.5032 5.9091 2.8985 1.5206 2.9469 3.4825 1.4752 3.3689 1.5682 1.3837 2.3952 2.1157 1.4072 1.3800 1.2709 1.2518 2.5305 1.8824 2.0652 1.5280 2.2750 2.2447 1.8858 1.0760 2.0187 1.9009 1.2253 2.8543 1.5417 1.2881 1.9835 1.2821 2.1748 1.3580 1.3025 1.4844 1.3628 1.3974 1.3344 1.2515 1.4266 1.2114 1.2219 1.0955 1.1402 1.6572 1.0962 1.6808 5.5521 5.6993 1.0877 1.0697 1.0665 1.0650 1.0638 1.0616 1.0958 1.0977 1.0990 1.1060 1.1089 1.0867 1.0902 1.0933 1.0987 1.0790 0.0162 0.0075 0.0159 0.0179 0.0471 0.0740 0.1728 0.1571 0.0834 0.1488 0.2477 0.2194 0.1940 0.2250 0.4584 0.3792 0.4041 0.3508 0.6471 0.9452 0.9017 1.1154 1.7067 0.9957 0.5468 1.0908 1.3384 0.5845 1.4552 0.7339 0.6635 1.2102 1.0798 0.7854 0.7958 0.7907 0.7895 1.6026 1.2437 1.3926 1.0425 1.5734 1.6279 1.4227 0.8462 1.6696 1.5963 1.0326 2.5266 1.4055 1.2652 1.9954 1.3031 2.2769 1.4759 1.4305 1.7148 1.5840 1.6270 1.5865 1.5271 1.8357 1.5854 1.6018 1.4441 1.5124 2.2160 1.4887 2.3513 8.8359 9.5462 3.9675 5.8346 5.8611 5.8654 5.9821 6.0128 6.2634 6.2903 6.3103 6.5154 6.5414 6.5240 6.5897 6.6472 6.7111 6.7447 1.1401 1.9620 4.1782 0.0873 1.2786 7.8371 16.3541 6.1125 0.0355 4.1562 2.5489 5.5424 5.4789 0.4978 15.2884 2.1156 6.6581 6.7494 55.9638 57.9425 35.0582 1.6727 105.2623 32.0648 47.4311 20.1809 27.2953 1.1174 1.5190 13.4158 1.0345 6.0123 5.6530 3.2084 4.6800 25.3773 66.1291 32.6551 7.6924 9.6952 65.7676 19.5112 8.9784 81.3333 5.4666 4.6953 50.6000 7.4899 17.6797 4.3666 3.6112 14.7953 1.3114 8.2933 5.7998 0.8499 3.9140 2.1210 1.4111 19.3123 45.8360 38.1481 2.4157 15.0984 11.6881 11.8277 25.6174 10.4972 46.6218 14.7485 7.8328 201.1278 22.0232 13.3891 16.2874 18.5262 10.6294 31.4166 24.2915 28.7229 7.2491 11.3359 0.8564 10.7657 11.3912 19.5761 510.4375 -0.01 0.08 0.13 -0.01 0.07 0.09 0.00 0.05 0.05 -0.01 0.06 0.08 0.02 0.02 0.01 0.01 0.07 0.06 0.01 0.03 0.04 -0.02 0.07 0.12 0.00 0.02 0.03 0.08 0.05 0.09 0.28 0.16 0.27 0.02 0.00 -0.10 0.01 0.02 0.00 0.01 0.01 -0.05 -0.01 -0.06 -0.05 0.04 0.07 -0.07 0.00 -0.09 -0.13 -0.03 -0.10 -0.04 -0.02 -0.06 -0.00 0.05 0.05 -0.15 0.05 0.13 -0.07 0.02 0.07 -0.02 0.02 -0.04 -0.15 -0.02 -0.16 -0.13 0.02 -0.09 -0.18 0.06 0.10 -0.16 0.06 0.05 -0.21 0.04 -0.06 -0.21 0.01 -0.05 -0.11 -0.26 -0.09 0.38 0.17 0.01 -0.27 -0.04 0.02 0.01 -0.03 0.01 0.02 -0.00 0.00 0.00 -0.05 -0.01 0.05 0.01 -0.02 0.02 0.01 0.01 -0.03 -0.03 -0.02 0.07 -0.07 -0.00 0.06 -0.04 -0.03 0.09 0.04 -0.03 -0.01 0.06 -0.04 0.00 -0.01 -0.02 0.20 -0.01 -0.03 0.06 -0.00 -0.03 0.08 -0.09 0.11 -0.01 0.09 -0.16 -0.00 -0.16 0.19 0.00 -0.15 0.14 0.05 -0.03 0.12 -0.11 0.05 -0.10 0.03 0.16 -0.28 0.08 0.14 -0.15 -0.16 -0.06 0.11 -0.07 -0.23 0.32 -0.07 -0.24 0.18 0.15 0.13 -0.19 -0.03 0.01 -0.11 0.20 -0.12 0.17 -0.04 0.01 0.13 -0.24 0.03 -0.01 -0.02 0.06 -0.01 -0.07 -0.05 0.01 0.03 -0.04 -0.01 0.01 -0.02 -0.01 0.00 -0.05 -0.03 0.02 -0.00 -0.04 -0.01 -0.02 0.01 0.01 -0.03 -0.06 -0.00 -0.07 -0.03 0.03 -0.03 -0.06 0.00 0.05 -0.03 0.00 0.06 -0.06 0.00 -0.03 -0.08 -0.12 -0.01 -0.07 -0.03 -0.02 -0.07 -0.04 0.05 -0.12 0.01 -0.06 0.06 -0.01 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