Gaussian 16 GINC-IRENE5529 PENASFRA cl_naphtoxanthene_hydride AS64L-G16RevC.02 28-Mar-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 351.9370999999999 -1 1 AuxInfo=1/0/N:21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,19,39,40,20,10/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:40nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4NCHHHCHHHC3HC3HC3C3C3HHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s19;s19;/rC:-1.4725,-1.7791,.2937;-1.2383,-3.1726,.2154;.0262,-3.7261,.1897;1.1708,-2.9042,.2154;.9739,-1.5127,.2829;-.3338,-1.0095,.3454;-2.1006,-3.8289,.1761;.1465,-4.803,.1372;2.0881,-.6268,.2364;-.5101,.3574,.4751;1.8339,.7683,.1701;.5014,1.1985,.2165;2.8662,1.705,-.0073;.181,2.5152,-.0039;2.5175,3.0714,-.1548;1.1992,3.4682,-.1711;3.3001,3.81,-.2825;.9556,4.5133,-.3209;-2.9161,-1.07,.4057;-1.2578,2.8126,-.0478;-1.7972,3.2156,1.2862;-1.3292,4.1525,1.5855;-2.8767,3.331,1.2004;-1.5643,2.4259,1.9973;-1.643,3.767,-1.123;-2.7298,3.7823,-1.1827;-1.2694,4.7604,-.8828;-1.2219,3.4163,-2.0628;4.2018,1.194,-.0483;5.0251,1.8904,-.1625;4.4463,-.1469,.033;5.4687,-.5074,-.017;3.3913,-1.1047,.1521;3.5842,-2.5248,.1409;2.524,-3.3793,.1634;4.5956,-2.9144,.0914;2.6925,-4.4507,.132;-3.0651,-.4558,1.429;-3.1104,.3043,-1.0159;-4.3322,-2.2792,.1885; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_naphtoxanthene_hydride.log nprocshared=128 mem=30GB chk=cl_naphtoxanthene_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=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_naphtoxanthene_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 39 40 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4152 1.3753 1.6123 1.3806 1.0843 1.4093 1.0849 1.4069 1.4352 1.4026 1.4243 1.3844 1.4196 1.3906 1.3407 1.401 1.4052 1.373 1.4179 1.4305 1.4046 1.4699 1.3768 1.0836 1.0835 1.2028 1.9868 1.8747 1.4943 1.4884 1.0892 1.089 1.0879 1.0886 1.0882 1.0879 1.0844 1.3654 1.0853 1.43 1.4332 1.3619 1.0849 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 38 38 39 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 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124.3167 121.1197 118.794 120.0723 121.7936 118.3201 119.8837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 3 7 3 7 5 10 5 10 38 39 40 38 39 40 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 -0.1168 179.7568 -176.5735 3.3001 2.1044 -177.5696 178.8027 -0.8714 117.1081 -126.8977 -7.8642 -59.1893 56.8049 175.8384 -1.2527 179.4948 178.8752 -0.3773 0.7056 -178.5965 179.9633 0.6612 1.1264 -176.4847 -179.5188 2.8702 177.4527 -1.9576 -1.8505 178.7391 -2.6732 176.9957 174.9321 -5.3989 173.6837 -1.3578 -3.895 -178.9365 -164.0603 16.2445 2.8933 -173.8075 177.9981 1.2974 176.4963 -1.2539 1.5515 -176.1988 -17.8335 162.1895 7.8988 -172.1251 -175.3293 4.6468 175.7319 -3.2093 -0.9105 -179.8516 174.7685 -5.3389 -5.2087 174.6838 -2.2352 179.3766 176.614 -1.7743 -178.6986 2.3219 2.4364 -176.5431 2.0158 -178.4699 -177.866 1.6482 92.5161 -138.4176 -87.597 41.4692 1.7194 -177.799 -179.8946 0.587 64.4399 -174.8852 -55.7763 -65.4659 55.209 174.3179 170.1773 -70.0065 50.9244 -60.6723 59.144 -179.9251 179.0059 0.4739 0.0387 -178.4933 -2.4486 175.143 179.0047 -3.4037 2.3127 -179.048 -175.2775 3.3618 -0.7579 178.6434 -179.38 0.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00534 0.00684 0.00960 0.01312 0.01456 0.01582 0.01719 0.01819 0.01837 0.01844 0.01917 0.01921 0.01946 0.01974 0.01992 0.02038 0.02074 0.02086 0.02095 0.02102 0.02120 0.02155 0.02188 0.02193 0.02250 0.02266 0.02295 0.02397 0.02881 0.05141 0.06645 0.06876 0.07159 0.07423 0.07447 0.10557 0.13274 0.15065 0.15937 0.15972 0.15994 0.15998 0.16000 0.16000 0.16001 0.16004 0.16022 0.16060 0.16107 0.16170 0.16187 0.16363 0.18325 0.20733 0.22127 0.22338 0.22540 0.22640 0.22742 0.23147 0.23452 0.24195 0.24387 0.24554 0.24619 0.24694 0.24958 0.25001 0.25159 0.25887 0.27172 0.31818 0.32568 0.33908 0.34345 0.34766 0.34903 0.34970 0.35001 0.35036 0.35114 0.35366 0.35397 0.35405 0.35414 0.35468 0.35521 0.35565 0.35649 0.36656 0.37286 0.38585 0.39603 0.40233 0.40531 0.40870 0.41222 0.42642 0.42967 0.43051 0.43585 0.43859 0.44922 0.45274 0.47283 0.47775 0.48227 0.48859 0.50574 0.51160 0.53036 0.54846 0.89805 -1.70481481e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.66924 2.61666 3.04637 2.60439 2.04924 2.65824 2.05137 2.66656 2.70631 2.66162 2.69115 2.59886 2.69712 2.63286 2.56632 2.65373 2.66886 2.64102 2.65313 2.70723 2.66822 2.65423 2.60436 2.05040 2.04642 2.27018 3.62808 3.62666 2.75355 2.73203 2.08473 2.06397 2.05349 2.06410 2.08766 2.06341 2.05134 2.56945 2.05176 2.70484 2.70240 2.57123 2.05186 2.05142 2.01495 2.16528 2.10285 2.15649 2.05031 2.07636 2.09625 2.10167 2.08525 2.06059 2.16374 2.05885 2.08955 2.09600 2.09764 2.14832 2.04976 2.08511 2.06422 2.11108 2.10787 2.12675 2.07953 2.09439 2.10881 2.11289 2.05517 2.11489 2.05925 2.06197 2.16192 2.04054 2.10520 2.13658 2.10095 2.08902 2.09321 2.14191 2.07102 2.07026 1.98363 1.91853 1.94427 1.87348 1.85509 1.88450 2.03932 2.04288 1.96117 1.94531 1.90198 1.93221 1.89605 1.91026 1.87635 1.89192 1.98100 1.92742 1.87953 1.88458 1.89653 2.06567 2.11777 2.09974 2.09722 2.11545 2.07050 2.06869 2.06564 2.14884 2.11498 2.07076 2.09744 2.11982 2.06542 2.09794 0.01072 -3.13862 -3.11477 0.01908 -0.02250 3.11674 3.10362 -0.04032 2.32122 -1.86191 0.22623 -0.80351 1.29655 -2.89850 0.00577 3.13961 -3.12797 0.00587 -0.01098 3.12833 3.13829 -0.00558 -0.00024 3.13994 -3.13968 0.00049 -3.13987 0.00205 -0.00056 3.14136 0.01791 -3.12129 -3.12226 0.02172 3.13557 0.00117 -0.00745 3.14134 3.12230 -0.02156 -0.00721 -3.11676 3.12720 0.01765 3.13342 -0.00268 -0.00079 -3.13690 0.00666 3.12549 0.00795 -3.11009 3.11722 -0.00082 3.10907 -0.02286 0.00007 -3.13186 -3.12161 -0.02373 -0.00282 3.09506 0.00449 -3.14156 3.13582 -0.01023 -3.13361 0.01188 0.01826 -3.11943 0.00758 -3.13320 -3.08945 0.05295 1.06001 -2.82333 -2.12776 0.27208 -0.00857 3.13220 3.13749 -0.00491 1.31022 -2.88061 -0.82045 -1.12295 0.96941 3.02957 2.90527 -1.29060 0.84399 -0.94630 1.14101 -3.00758 3.14002 0.00493 0.00240 -3.13269 -0.01055 3.12528 3.13746 -0.00990 0.00262 -3.14110 -3.13321 0.00625 -0.00100 3.14026 -3.14043 0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00008 -0.00005 -0.00007 -0.00004 -0.00005 -0.00003 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00004 0.00003 0.00001 -0.00000 0.00002 -0.00007 0.00005 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00003 0.00004 0.00005 0.00006 0.00005 0.00005 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 2.66924 2.61667 3.04636 2.60439 2.04924 2.65823 2.05137 2.66657 2.70631 2.66161 2.69115 2.59886 2.69712 2.63285 2.56632 2.65373 2.66886 2.64102 2.65313 2.70723 2.66821 2.65425 2.60436 2.05040 2.04642 2.27017 3.62803 3.62673 2.75355 2.73204 2.08473 2.06397 2.05350 2.06410 2.08765 2.06341 2.05134 2.56945 2.05176 2.70483 2.70240 2.57123 2.05186 2.05142 2.01495 2.16528 2.10284 2.15649 2.05031 2.07636 2.09625 2.10166 2.08525 2.06059 2.16375 2.05884 2.08955 2.09600 2.09764 2.14832 2.04976 2.08511 2.06422 2.11108 2.10787 2.12675 2.07954 2.09439 2.10880 2.11289 2.05517 2.11489 2.05925 2.06197 2.16192 2.04054 2.10519 2.13659 2.10095 2.08902 2.09321 2.14191 2.07102 2.07026 1.98364 1.91855 1.94426 1.87350 1.85506 1.88449 2.03930 2.04287 1.96114 1.94531 1.90199 1.93220 1.89606 1.91025 1.87636 1.89193 1.98099 1.92742 1.87953 1.88458 1.89654 2.06567 2.11777 2.09974 2.09721 2.11545 2.07050 2.06869 2.06564 2.14884 2.11499 2.07076 2.09744 2.11982 2.06542 2.09794 0.01073 -3.13862 -3.11481 0.01903 -0.02251 3.11673 3.10364 -0.04030 2.32127 -1.86181 0.22632 -0.80350 1.29661 -2.89845 0.00577 3.13960 -3.12797 0.00587 -0.01097 3.12834 3.13830 -0.00557 -0.00025 3.13994 -3.13970 0.00049 -3.13987 0.00205 -0.00055 3.14137 0.01792 -3.12127 -3.12226 0.02173 3.13554 0.00116 -0.00746 3.14134 3.12235 -0.02151 -0.00724 -3.11676 3.12716 0.01764 3.13343 -0.00267 -0.00077 -3.13687 0.00657 3.12542 0.00803 -3.11003 3.11728 -0.00078 3.10906 -0.02287 0.00009 -3.13184 -3.12170 -0.02378 -0.00288 3.09503 0.00445 -3.14159 3.13578 -0.01026 -3.13360 0.01190 0.01827 -3.11941 0.00762 -3.13317 -3.08944 0.05295 1.06003 -2.82340 -2.12771 0.27205 -0.00856 3.13223 3.13749 -0.00491 1.31018 -2.88063 -0.82047 -1.12292 0.96945 3.02961 2.90533 -1.29055 0.84404 -0.94632 1.14099 -3.00760 3.14000 0.00492 0.00239 -3.13269 -0.01056 3.12526 3.13745 -0.00992 0.00261 -3.14112 -3.13322 0.00624 -0.00101 3.14025 -3.14043 0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000313 0.000056 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.677338e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 39 40 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4125 1.3847 1.6121 1.3782 1.0844 1.4067 1.0855 1.4111 1.4321 1.4085 1.4241 1.3753 1.4273 1.3932 1.358 1.4043 1.4123 1.3976 1.404 1.4326 1.412 1.4046 1.3782 1.085 1.0829 1.2013 1.9199 1.9191 1.4571 1.4457 1.1032 1.0922 1.0867 1.0923 1.1047 1.0919 1.0855 1.3597 1.0857 1.4313 1.43 1.3606 1.0858 1.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 38 38 39 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 38 39 40 39 40 40 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 115.448 124.0614 120.4842 123.558 117.4739 118.9666 120.1061 120.4166 119.4758 118.0633 123.9734 117.9632 119.7222 120.0917 120.186 123.0896 117.4425 119.4678 118.2709 120.9558 120.772 121.8539 119.1485 119.9999 120.8257 121.0598 117.7528 121.1742 117.9864 118.1422 123.8688 116.9143 120.6189 122.417 120.3753 119.692 119.9322 122.7224 118.6606 118.617 113.6535 109.9236 111.3985 107.3424 106.2889 107.974 116.8443 117.0482 112.3669 111.4583 108.9754 110.7077 108.6358 109.4497 107.5069 108.3993 113.5028 110.4329 107.6894 107.9784 108.6634 118.3539 121.3393 120.3064 120.1616 121.2065 118.6308 118.5272 118.3527 123.1193 121.1797 118.6457 120.1745 121.4567 118.3401 120.2032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 3 7 3 7 5 10 5 10 38 39 40 38 39 40 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 0.6142 -179.8294 -178.4634 1.0929 -1.2891 178.5763 177.8242 -2.3104 132.9959 -106.6796 12.9618 -46.0376 74.2869 -166.0718 0.3305 179.8864 -179.2196 0.3362 -0.629 179.2401 179.811 -0.32 -0.0135 179.9051 -179.8905 0.0281 -179.9015 0.1173 -0.0324 179.9864 1.026 -178.8367 -178.8925 1.2447 179.6547 0.0671 -0.427 179.9853 178.8945 -1.2351 -0.4132 -178.5769 179.1753 1.0115 179.5318 -0.1538 -0.0455 -179.7311 0.3818 179.0773 0.4557 -178.1951 178.6038 -0.0469 178.1363 -1.3099 0.0039 -179.4424 -178.8553 -1.3598 -0.1613 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 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 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 17 No pseudopotential on this center. 40 17 No pseudopotential on this center. 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.9370999999999 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1.02223 1.01711 0.89986 0.59224 0.57912 0.36606 0.00491 0.00238 0.00325 0.00033 0.00070 0.77750 1.18747 0.89399 1.08920 0.98200 1.05716 -0.10157 -0.04495 -0.07339 -0.06298 1.54437 1.54400 1.54245 0.42443 0.42508 0.42800 0.35877 0.36312 0.37806 0.96016 0.96721 1.01998 0.49299 0.48567 0.56687 0.00152 0.00175 0.00168 0.00213 0.00457 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H C H C C C H H H Cl Cl 0.450153 0.095908 -0.307639 0.231007 0.018330 -0.402481 0.153198 0.186326 -0.030334 0.039458 0.200951 -0.309996 0.305542 -0.289443 -0.274081 -0.157631 0.184499 0.196343 -0.612880 0.162215 -0.428112 0.140080 0.180972 0.183154 -0.347023 0.180063 0.136699 0.160888 -0.362631 0.169458 -0.347619 0.179777 0.235091 -0.391611 -0.420727 0.177508 0.174720 0.003390 -0.246276 -0.217248 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 91 92 93 94 95 96 97 98 99 100 O O O O O V V V V V -0.286192 -0.274949 -0.269315 -0.240122 -0.209228 0.050713 0.054669 0.065098 0.070786 0.077286 2.380537 1.917414 1.357567 1.405598 1.549193 1.379388 1.339416 0.123502 0.131946 0.129964 1.840746288047D+03 13.4468 6.5205 0.4145 14.9501 -218.1562 -163.6540 -176.2111 -24.9766 -1.4519 1.5336 -32.1491 22.3531 9.7960 -24.9766 -1.4519 1.5336 260.4845 104.1685 -25.8102 45.5474 119.7690 -15.6833 4.9889 36.7098 -24.2809 -16.6294 -7654.2599 -5381.5278 -587.5397 -742.8218 74.4838 -452.3738 210.0290 46.7889 275.5235 -2196.8562 -1417.5862 -1109.2705 133.3648 54.9059 -137.0662 0 -1846.5631936 6.577E-9 4.443E-6 -23.9020663,16.6189725,7.2830938,-18.5695269,-1.0794679,1.140195 C01 [X(C20H15B1Cl2N1O1)] 5.2735312 2.3672283 0.2383745 -0.000002675 0.000003502 -0.000000888 -0.000003603 -0.000003535 -0.000006842 0.000000551 0.000001231 -0.000008723 -0.000003415 -0.000001947 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AuxInfo=1/0/N:21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,19,39,40,20,10/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:40nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4NCHHHCHHHC3HC3HC3C3C3HHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s19;s19;/rC:-1.4778,-1.7896,.329;-1.225,-3.1766,.4165;.0402,-3.7229,.3996;1.1679,-2.8883,.2977;.957,-1.4963,.2013;-.356,-.9868,.2092;-2.0807,-3.8363,.5085;.1758,-4.7975,.4719;2.068,-.6113,.0984;-.5564,.3686,.0907;1.8098,.7886,-.0047;.4801,1.2403,-.0097;2.8831,1.6966,-.1388;.1778,2.5979,-.1462;2.5791,3.0603,-.2769;1.2682,3.4858,-.2742;3.3824,3.7821,-.3819;1.0666,4.5451,-.3738;-2.95,-1.135,.3832;-1.1569,3.0312,-.2057;-1.9944,2.743,.9513;-1.7586,3.4113,1.7967;-3.0417,2.8849,.6758;-1.8758,1.7089,1.2635;-1.3961,4.352,-.7427;-2.4638,4.4517,-.9502;-1.1108,5.1664,-.0528;-.8562,4.485,-1.6825;4.2162,1.1719,-.1383;5.044,1.8675,-.2337;4.4508,-.1627,-.0264;5.469,-.5397,-.0297;3.3735,-1.0979,.0894;3.5724,-2.5105,.1897;2.5182,-3.3651,.2886;4.5879,-2.8949,.1836;2.6875,-4.4348,.3627;-3.0324,-.1951,1.1268;-3.4608,-.5281,-1.3651;-4.2602,-2.4063,.9751; Gaussian 16 GINC-IRENE5529 PENASFRA cl_naphtoxanthene_hydride 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 0 0 0 0 0 0 0 0 0 0 351.9370999999999 AuxInfo=1/0/N:21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,19,39,40,20,10/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:40nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4NCHHHCHHHC3HC3HC3C3C3HHHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s19;s19;/rC:-1.4778,-1.7896,.329;-1.225,-3.1766,.4165;.0402,-3.7229,.3996;1.1679,-2.8883,.2977;.957,-1.4963,.2013;-.356,-.9868,.2092;-2.0807,-3.8363,.5085;.1758,-4.7975,.4719;2.068,-.6113,.0984;-.5564,.3686,.0907;1.8098,.7886,-.0047;.4801,1.2403,-.0097;2.8831,1.6966,-.1388;.1778,2.5979,-.1462;2.5791,3.0603,-.2769;1.2682,3.4858,-.2742;3.3824,3.7821,-.3819;1.0666,4.5451,-.3738;-2.95,-1.135,.3832;-1.1569,3.0312,-.2057;-1.9944,2.743,.9513;-1.7586,3.4113,1.7967;-3.0417,2.8849,.6758;-1.8758,1.7089,1.2635;-1.3961,4.352,-.7427;-2.4638,4.4517,-.9502;-1.1108,5.1664,-.0528;-.8562,4.485,-1.6825;4.2162,1.1719,-.1383;5.044,1.8675,-.2337;4.4508,-.1627,-.0264;5.469,-.5397,-.0297;3.3735,-1.0979,.0894;3.5724,-2.5105,.1897;2.5182,-3.3651,.2886;4.5879,-2.8949,.1836;2.6875,-4.4348,.3627;-3.0324,-.1951,1.1268;-3.4608,-.5281,-1.3651;-4.2602,-2.4063,.9751; cl_naphtoxanthene_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 39 40 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4125 1.3847 1.6121 1.3782 1.0844 1.4067 1.0855 1.4111 1.4321 1.4085 1.4241 1.3753 1.4273 1.3932 1.358 1.4043 1.4123 1.3976 1.404 1.4326 1.412 1.4046 1.3782 1.085 1.0829 1.2013 1.9199 1.9191 1.4571 1.4457 1.1032 1.0922 1.0867 1.0923 1.1047 1.0919 1.0855 1.3597 1.0857 1.4313 1.43 1.3606 1.0858 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 38 38 39 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 38 39 40 39 40 40 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 115.448 124.0614 120.4842 123.558 117.4739 118.9666 120.1061 120.4166 119.4758 118.0633 123.9734 117.9632 119.7222 120.0917 120.186 123.0896 117.4425 119.4678 118.2709 120.9558 120.772 121.8539 119.1485 119.9999 120.8257 121.0598 117.7528 121.1742 117.9864 118.1422 123.8688 116.9143 120.6189 122.417 120.3753 119.692 119.9322 122.7224 118.6606 118.617 113.6535 109.9236 111.3985 107.3424 106.2889 107.974 116.8443 117.0482 112.3669 111.4583 108.9754 110.7077 108.6358 109.4497 107.5069 108.3993 113.5028 110.4329 107.6894 107.9784 108.6634 118.3539 121.3393 120.3064 120.1616 121.2065 118.6308 118.5272 118.3527 123.1193 121.1797 118.6457 120.1745 121.4567 118.3401 120.2032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 3 7 3 7 5 10 5 10 38 39 40 38 39 40 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 0.6142 -179.8294 -178.4634 1.0929 -1.2891 178.5763 177.8242 -2.3104 132.9959 -106.6796 12.9618 -46.0376 74.2869 -166.0718 0.3305 179.8864 -179.2196 0.3362 -0.629 179.2401 179.811 -0.32 -0.0135 179.9051 -179.8905 0.0281 -179.9015 0.1173 -0.0324 179.9864 1.026 -178.8367 -178.8925 1.2447 179.6547 0.0671 -0.427 179.9853 178.8945 -1.2351 -0.4132 -178.5769 179.1753 1.0115 179.5318 -0.1538 -0.0455 -179.7311 0.3818 179.0773 0.4557 -178.1951 178.6038 -0.0469 178.1363 -1.3099 0.0039 -179.4424 -178.8553 -1.3598 -0.1613 177.3341 0.2574 -179.9983 179.6693 -0.5864 -179.5428 0.6807 1.0461 -178.7303 0.4341 -179.5192 -177.0126 3.034 60.7342 -161.7651 -121.9115 15.5892 -0.4913 179.4621 179.7651 -0.2815 75.0699 -165.0465 -47.0084 -64.3403 55.5433 173.5813 166.4599 -73.946 48.3571 -54.2189 65.3752 -172.3217 179.9096 0.2824 0.1375 -179.4897 -0.6042 179.0654 179.763 -0.5673 0.1502 -179.972 -179.52 0.3578 -0.0575 179.9234 -179.9334 0.0475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00314 0.00518 0.00635 0.00885 0.01035 0.01208 0.01339 0.01413 0.01533 0.01562 0.01649 0.01703 0.01784 0.01806 0.01860 0.01922 0.01967 0.02088 0.02140 0.02194 0.02273 0.02375 0.02464 0.02490 0.02510 0.02568 0.02603 0.02651 0.02978 0.03095 0.04512 0.05204 0.06144 0.06207 0.06291 0.06316 0.08777 0.10961 0.11276 0.11381 0.11500 0.11640 0.11965 0.12057 0.12256 0.12302 0.12382 0.12760 0.13346 0.15831 0.16449 0.16588 0.16920 0.17138 0.17469 0.17977 0.18148 0.18609 0.18735 0.19137 0.19400 0.19444 0.19759 0.19920 0.20275 0.20415 0.20829 0.21246 0.21903 0.22917 0.23230 0.23452 0.24361 0.25406 0.26825 0.28070 0.29961 0.30623 0.30904 0.31252 0.32746 0.33933 0.34141 0.34247 0.34447 0.34557 0.35544 0.35696 0.35768 0.35805 0.35943 0.36012 0.36036 0.36334 0.36510 0.37047 0.37537 0.38128 0.38281 0.38738 0.39862 0.41430 0.42377 0.44013 0.44464 0.44762 0.46109 0.47851 0.49201 0.50718 0.52363 0.52559 0.52982 0.77050 Angle between quadratic step and forces= 58.23 degrees. 1 2 0.00007769 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.66924 2.61666 3.04637 2.60439 2.04924 2.65824 2.05137 2.66656 2.70631 2.66162 2.69115 2.59886 2.69712 2.63286 2.56632 2.65373 2.66886 2.64102 2.65313 2.70723 2.66822 2.65423 2.60436 2.05040 2.04642 2.27018 3.62808 3.62666 2.75355 2.73203 2.08473 2.06397 2.05349 2.06410 2.08766 2.06341 2.05134 2.56945 2.05176 2.70484 2.70240 2.57123 2.05186 2.05142 2.01495 2.16528 2.10285 2.15649 2.05031 2.07636 2.09625 2.10167 2.08525 2.06059 2.16374 2.05885 2.08955 2.09600 2.09764 2.14832 2.04976 2.08511 2.06422 2.11108 2.10787 2.12675 2.07953 2.09439 2.10881 2.11289 2.05517 2.11489 2.05925 2.06197 2.16192 2.04054 2.10520 2.13658 2.10095 2.08902 2.09321 2.14191 2.07102 2.07026 1.98363 1.91853 1.94427 1.87348 1.85509 1.88450 2.03932 2.04288 1.96117 1.94531 1.90198 1.93221 1.89605 1.91026 1.87635 1.89192 1.98100 1.92742 1.87953 1.88458 1.89653 2.06567 2.11777 2.09974 2.09722 2.11545 2.07050 2.06869 2.06564 2.14884 2.11498 2.07076 2.09744 2.11982 2.06542 2.09794 0.01072 -3.13862 -3.11477 0.01908 -0.02250 3.11674 3.10362 -0.04032 2.32122 -1.86191 0.22623 -0.80351 1.29655 -2.89850 0.00577 3.13961 -3.12797 0.00587 -0.01098 3.12833 3.13829 -0.00558 -0.00024 3.13994 -3.13968 0.00049 -3.13987 0.00205 -0.00056 3.14136 0.01791 -3.12129 -3.12226 0.02172 3.13557 0.00117 -0.00745 3.14134 3.12230 -0.02156 -0.00721 -3.11676 3.12720 0.01765 3.13342 -0.00268 -0.00079 -3.13690 0.00666 3.12549 0.00795 -3.11009 3.11722 -0.00082 3.10907 -0.02286 0.00007 -3.13186 -3.12161 -0.02373 -0.00282 3.09506 0.00449 -3.14156 3.13582 -0.01023 -3.13361 0.01188 0.01826 -3.11943 0.00758 -3.13320 -3.08945 0.05295 1.06001 -2.82333 -2.12776 0.27208 -0.00857 3.13220 3.13749 -0.00491 1.31022 -2.88061 -0.82045 -1.12295 0.96941 3.02957 2.90527 -1.29060 0.84399 -0.94630 1.14101 -3.00758 3.14002 0.00493 0.00240 -3.13269 -0.01055 3.12528 3.13746 -0.00990 0.00262 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-0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00004 -0.00005 -0.00003 0.00003 0.00002 0.00003 0.00002 -0.00006 -0.00006 0.00008 0.00008 0.00006 0.00006 0.00000 0.00001 0.00002 0.00003 -0.00010 -0.00008 -0.00010 -0.00008 -0.00006 -0.00004 -0.00007 -0.00005 0.00001 0.00002 0.00002 0.00003 0.00006 0.00004 0.00004 0.00002 0.00006 -0.00010 0.00008 -0.00008 0.00002 0.00004 -0.00000 0.00002 -0.00005 -0.00004 -0.00003 0.00008 0.00010 0.00011 0.00011 0.00009 0.00010 -0.00003 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 2.66925 2.61666 3.04636 2.60439 2.04924 2.65824 2.05137 2.66656 2.70631 2.66162 2.69115 2.59887 2.69712 2.63285 2.56632 2.65373 2.66886 2.64102 2.65313 2.70723 2.66821 2.65426 2.60436 2.05040 2.04642 2.27018 3.62800 3.62678 2.75357 2.73205 2.08473 2.06397 2.05349 2.06410 2.08765 2.06341 2.05134 2.56945 2.05176 2.70483 2.70240 2.57123 2.05186 2.05142 2.01495 2.16528 2.10284 2.15649 2.05031 2.07637 2.09625 2.10166 2.08525 2.06059 2.16375 2.05884 2.08955 2.09600 2.09764 2.14832 2.04975 2.08511 2.06422 2.11108 2.10787 2.12675 2.07954 2.09439 2.10880 2.11289 2.05517 2.11489 2.05926 2.06197 2.16192 2.04054 2.10518 2.13660 2.10094 2.08902 2.09321 2.14191 2.07102 2.07025 1.98364 1.91857 1.94425 1.87351 1.85504 1.88449 2.03929 2.04286 1.96112 1.94530 1.90198 1.93221 1.89607 1.91024 1.87636 1.89192 1.98098 1.92742 1.87953 1.88459 1.89655 2.06567 2.11777 2.09974 2.09721 2.11545 2.07050 2.06869 2.06564 2.14884 2.11499 2.07076 2.09744 2.11982 2.06542 2.09794 0.01072 -3.13862 -3.11481 0.01904 -0.02250 3.11674 3.10364 -0.04030 2.32123 -1.86182 0.22631 -0.80353 1.29661 -2.89845 0.00577 3.13960 -3.12797 0.00586 -0.01097 3.12835 3.13831 -0.00555 -0.00025 3.13993 -3.13971 0.00047 -3.13987 0.00205 -0.00055 3.14138 0.01792 -3.12127 -3.12226 0.02173 3.13557 0.00117 -0.00744 3.14135 3.12232 -0.02154 -0.00727 -3.11679 3.12714 0.01762 3.13345 -0.00266 -0.00076 -3.13688 0.00660 3.12543 0.00803 -3.11001 3.11729 -0.00076 3.10907 -0.02285 0.00009 -3.13183 -3.12171 -0.02382 -0.00291 3.09499 0.00443 3.14159 3.13575 -0.01028 -3.13360 0.01190 0.01828 -3.11941 0.00764 -3.13316 -3.08941 0.05298 1.06007 -2.82343 -2.12768 0.27200 -0.00856 3.13224 3.13749 -0.00490 1.31016 -2.88065 -0.82048 -1.12287 0.96951 3.02968 2.90538 -1.29051 0.84409 -0.94633 1.14096 -3.00762 3.13999 0.00491 0.00238 -3.13270 -0.01055 3.12529 3.13746 -0.00989 0.00260 -3.14113 -3.13325 0.00621 -0.00100 3.14026 -3.14042 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000379 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.685915e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 39 40 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4125 1.3847 1.6121 1.3782 1.0844 1.4067 1.0855 1.4111 1.4321 1.4085 1.4241 1.3753 1.4273 1.3932 1.358 1.4043 1.4123 1.3976 1.404 1.4326 1.412 1.4046 1.3782 1.085 1.0829 1.2013 1.9199 1.9191 1.4571 1.4457 1.1032 1.0922 1.0867 1.0923 1.1047 1.0919 1.0855 1.3597 1.0857 1.4313 1.43 1.3606 1.0858 1.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 38 38 39 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 38 39 40 39 40 40 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 115.448 124.0614 120.4842 123.558 117.4739 118.9666 120.1061 120.4166 119.4758 118.0633 123.9734 117.9632 119.7222 120.0917 120.186 123.0896 117.4425 119.4678 118.2709 120.9558 120.772 121.8539 119.1485 119.9999 120.8257 121.0598 117.7528 121.1742 117.9864 118.1422 123.8688 116.9143 120.6189 122.417 120.3753 119.692 119.9322 122.7224 118.6606 118.617 113.6535 109.9236 111.3985 107.3424 106.2889 107.974 116.8443 117.0482 112.3669 111.4583 108.9754 110.7077 108.6358 109.4497 107.5069 108.3993 113.5028 110.4329 107.6894 107.9784 108.6634 118.3539 121.3393 120.3064 120.1616 121.2065 118.6308 118.5272 118.3527 123.1193 121.1797 118.6457 120.1745 121.4567 118.3401 120.2032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 3 7 3 7 5 10 5 10 38 39 40 38 39 40 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 0.6142 -179.8294 -178.4634 1.0929 -1.2891 178.5763 177.8242 -2.3104 132.9959 -106.6796 12.9618 -46.0376 74.2869 -166.0718 0.3305 179.8864 -179.2196 0.3362 -0.629 179.2401 179.811 -0.32 -0.0135 179.9051 -179.8905 0.0281 -179.9015 0.1173 -0.0324 179.9864 1.026 -178.8367 -178.8925 1.2447 179.6547 0.0671 -0.427 179.9853 178.8945 -1.2351 -0.4132 -178.5769 179.1753 1.0115 179.5318 -0.1538 -0.0455 -179.7311 0.3818 179.0773 0.4557 -178.1951 178.6038 -0.0469 178.1363 -1.3099 0.0039 -179.4424 -178.8553 -1.3598 -0.1613 177.3341 0.2574 180.0017 179.6693 -0.5864 -179.5428 0.6807 1.0461 -178.7303 0.4341 -179.5192 -177.0126 3.034 60.7342 -161.7651 -121.9115 15.5892 -0.4913 179.4621 179.7651 -0.2815 75.0699 -165.0465 -47.0084 -64.3403 55.5433 173.5813 166.4599 -73.946 48.3571 -54.2189 65.3752 -172.3217 179.9096 0.2824 0.1375 -179.4897 -0.6042 179.0654 179.763 -0.5673 0.1502 -179.972 -179.52 0.3578 -0.0575 179.9234 -179.9334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.412502 0.000000 2.459011 1.378183 0.000000 2.864869 2.413092 1.406680 0.000000 2.455734 2.762359 2.416097 1.411084 0.000000 1.384679 2.365023 2.771223 2.438380 1.408469 0.000000 2.141128 1.084413 2.126718 3.390661 3.846753 3.344225 0.000000 3.435409 2.143047 1.085538 2.158676 3.403129 3.856629 2.452993 0.000000 3.743522 4.186311 3.726207 2.456478 1.424093 2.455379 5.270678 4.609128 0.000000 2.358790 3.622387 4.146338 3.690984 2.404346 1.375259 4.492138 5.231690 2.801378 0.000000 4.191238 5.010937 4.862966 3.744674 2.447547 2.808584 6.065343 5.839651 1.427253 2.405026 0.000000 3.623354 4.753726 4.999470 4.196739 2.785911 2.388917 5.709471 6.064650 2.441630 1.358036 1.404293 0.000000 5.602688 6.397867 6.143568 4.914634 3.744393 4.220601 7.461322 7.062321 2.459134 3.694095 1.412298 2.449326 0.000000 4.713574 5.969056 6.345878 5.592473 4.182252 3.641636 6.850456 7.421254 3.732557 2.359033 2.440711 1.397566 2.851484 0.000000 6.351933 7.338272 7.274317 6.140607 4.860330 5.022921 8.360210 8.251176 3.725989 4.148652 2.413851 2.790937 1.403977 2.448834 0.000000 5.977847 7.147054 7.343547 6.400453 5.014459 4.782854 8.089540 8.388295 4.191055 3.630303 2.764222 2.394428 2.413987 1.411960 1.378169 0.000000 7.427686 8.383799 8.252643 7.061123 5.838182 6.088252 9.416869 9.198965 4.610914 5.233431 3.402427 3.875842 2.158143 3.424431 1.085026 2.137502 0.000000 6.862692 8.093209 8.367301 7.464320 6.069755 5.741534 8.996171 9.423019 5.273958 4.504731 3.847087 3.376109 3.386577 2.152452 2.121715 1.082916 2.438261 0.000000 1.612071 2.672939 3.954537 4.476356 3.927880 2.604016 2.840412 4.815806 5.053224 2.841782 5.148367 4.190714 6.505025 4.898822 6.971849 6.291052 8.053676 6.997812 0.000000 4.860990 6.239237 6.886024 6.379497 5.013289 4.117963 6.966012 7.970187 4.874462 2.745481 3.724369 2.434245 4.255270 1.404558 3.736776 2.468338 4.604334 2.695193 4.573748 0.000000 4.604220 5.993280 6.800874 6.491402 5.219729 4.140813 6.594706 7.861233 5.336868 2.906204 4.382404 3.050413 5.106232 2.438099 4.746145 3.563510 5.636212 3.791182 4.034198 1.457115 0.000000 5.411366 6.752055 7.488973 7.106041 5.831384 4.881675 7.368233 8.537099 5.805929 3.689647 4.780887 3.603939 5.313369 2.861188 4.820598 3.668246 5.595808 3.738709 4.907808 2.125164 1.103191 0.000000 4.941451 6.333242 7.296459 7.154982 5.950723 4.735101 6.791627 8.331527 6.218256 3.584838 5.328692 3.946942 6.097509 3.335237 5.703672 4.454154 6.572113 4.553675 4.031647 2.085924 1.092208 1.783259 0.000000 3.643017 5.000919 5.824271 5.597392 4.407599 3.269277 5.600107 6.868007 4.721714 2.216426 4.004832 2.718657 4.961239 2.644831 4.903549 3.925154 5.886727 4.402506 3.164924 2.103282 1.086662 1.787796 1.757218 0.000000 6.234998 7.619232 8.280837 7.751002 6.374306 5.521826 8.311564 9.362693 6.110807 4.155359 4.849769 3.706766 5.072202 2.430992 4.205630 2.840480 4.825808 2.497602 5.812907 1.445730 2.411761 2.732209 2.621580 3.352743 0.000000 6.446922 7.848114 8.655408 8.283804 6.957545 5.946759 8.424045 9.723045 6.875380 4.625270 5.707535 4.456931 6.069459 3.325813 5.274473 3.913830 5.911776 3.578360 5.764173 2.068834 2.599175 3.020828 2.330803 3.573376 1.092277 0.000000 6.976125 8.356902 8.974878 8.378059 6.980830 6.204781 9.072101 10.060284 6.596129 4.831768 5.262763 4.236340 5.291256 2.875047 4.254455 2.921102 4.713007 2.286844 6.578769 2.141134 2.768005 2.630726 3.076442 3.777811 1.104740 1.773933 0.000000 6.618381 7.952397 8.515153 7.898270 6.527847 5.811064 8.691504 9.584922 6.139596 4.492024 4.856530 3.887374 4.913287 2.643881 3.975771 2.737665 4.489014 2.326699 6.343101 2.093946 3.356575 3.751221 3.591367 4.174272 1.091907 1.766801 1.784586 0.000000 6.435064 6.987351 6.456581 5.095789 4.225736 5.068064 8.071607 7.234022 2.801904 4.845094 2.440395 3.738874 1.432604 4.282727 2.503063 3.750048 2.750940 4.621022 7.546336 5.686071 6.498227 6.667604 7.501632 6.274192 6.478858 7.485868 6.658747 6.252198 0.000000 7.498366 8.072558 7.529453 6.158282 5.311165 6.124010 9.156757 8.283755 3.887408 5.806604 3.417171 4.612248 2.169751 4.921492 2.738729 4.108180 2.539435 4.796799 8.561530 6.309252 7.191001 7.265081 8.200128 7.081722 6.921477 7.972399 6.985437 6.615379 1.085523 0.000000 6.158013 6.441575 5.684193 4.279155 3.746570 4.882600 7.512775 6.324990 2.427887 5.036655 2.807208 4.211285 2.434614 5.088589 3.735491 4.847854 4.102367 5.808365 7.475578 6.455963 7.137217 7.392830 8.119077 6.722553 7.421701 8.364076 7.702620 7.246229 1.359693 2.125266 0.000000 7.067385 7.208370 6.307803 4.911401 4.617992 5.846960 8.255556 6.811594 3.404140 6.094626 3.892911 5.296930 3.420510 6.152622 4.623095 5.823314 4.812110 6.734630 8.450025 7.528930 8.212234 8.437064 9.200994 7.789372 8.459702 9.417577 8.709350 8.245462 2.123932 2.452998 1.085743 0.000000 4.906150 5.057003 4.254108 2.848364 2.451600 3.733031 6.117360 4.904926 1.393247 4.194586 2.452127 3.721373 2.846415 4.891537 4.249265 5.057161 4.902755 6.113938 6.330345 6.136860 6.656560 7.041750 7.573774 6.067267 7.289919 8.121139 7.705177 7.224863 2.431917 3.418952 1.431337 2.171835 0.000000 5.103272 4.848699 3.740392 2.436401 2.805143 4.213610 5.815240 4.104509 2.424573 5.034513 3.745498 4.865257 4.275875 6.142675 5.677905 6.440524 6.321392 7.508572 6.668630 7.296121 7.692145 8.128363 8.549525 6.974224 8.523478 9.284810 8.995848 8.488503 3.752645 4.638139 2.516055 2.743899 1.430048 0.000000 4.295576 3.750152 2.506227 1.432116 2.436652 3.731499 4.628270 2.751826 2.796821 4.840812 4.223872 5.045083 5.092828 6.420646 6.450541 6.986722 7.230414 8.069550 5.906228 7.393498 7.623146 8.153883 8.374167 6.782625 8.714335 9.351894 9.277508 8.769031 4.863096 5.833772 3.753578 4.097634 2.431279 1.360637 0.000000 6.167239 5.824326 4.627501 3.421897 3.890916 5.299381 6.742541 4.813482 3.401734 6.092845 4.617503 5.831890 4.908382 7.051853 6.301734 7.207146 6.808481 8.250088 7.743118 8.262728 8.700678 9.091095 9.584357 8.008772 9.443705 10.246180 9.874920 9.358580 4.096429 4.802391 2.743681 2.523590 2.170885 1.085799 2.124961 0.000000 4.934361 4.110199 2.741643 2.169197 3.413989 4.601706 4.807878 2.540136 3.882378 5.802613 5.309377 6.100704 6.155038 7.484490 7.523166 8.071959 8.279812 9.154739 6.532254 8.416904 8.590015 9.131625 9.300632 7.705923 9.752256 10.355203 10.333559 9.813442 5.832953 6.754899 4.638063 4.802291 3.417612 2.125068 1.085567 2.452513 0.000000 2.365570 3.558170 4.734455 5.057967 4.297164 2.938050 3.813921 5.648330 5.219699 2.742656 5.069019 3.961112 6.338321 4.441608 6.637568 5.831641 7.697028 6.443876 1.201326 3.962637 3.121037 3.883030 3.112942 2.232021 5.181649 5.121569 5.816366 5.876340 7.484091 8.446003 7.571644 8.586616 6.551857 7.061389 6.446825 8.139258 7.160794 0.000000 2.897264 3.897124 5.057502 5.455324 4.786323 3.511238 4.044628 5.901493 5.719823 3.370370 5.600323 4.527180 6.833632 4.949494 7.109236 6.298029 8.146998 6.871483 1.919899 4.395509 4.268009 5.330439 3.998704 3.798158 5.335347 5.095502 6.298526 5.658192 7.958088 8.907966 8.032389 9.029100 7.010551 7.470867 6.821503 8.531241 7.486670 2.550334 0.000000 2.922234 3.180864 4.534071 5.491359 5.352202 4.224254 2.648134 5.064484 6.635974 4.711731 6.929027 6.061196 8.312716 6.782016 8.844574 8.175626 9.927033 8.860902 1.919145 6.371087 5.625774 6.385739 5.437953 4.764815 7.538478 7.346124 8.265623 8.132573 9.267772 10.309953 9.050844 9.957392 7.795427 7.872555 6.880246 8.896812 7.263653 2.533695 3.105340 0.000000 0.2524471 0.1810365 0.1109957 1 -1846.56319360 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.34D-14 1.00D-09 XBig12= 2.30D+02 6.94D+00. AX will form 39 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.34D-14 1.00D-09 XBig12= 2.72D+01 6.03D-01. 120 vectors produced by pass 2 Test12= 5.34D-14 1.00D-09 XBig12= 9.02D-01 1.32D-01. 120 vectors produced by pass 3 Test12= 5.34D-14 1.00D-09 XBig12= 1.12D-02 1.20D-02. 120 vectors produced by pass 4 Test12= 5.34D-14 1.00D-09 XBig12= 1.31D-04 1.56D-03. 120 vectors produced by pass 5 Test12= 5.34D-14 1.00D-09 XBig12= 1.33D-06 1.77D-04. 120 vectors produced by pass 6 Test12= 5.34D-14 1.00D-09 XBig12= 1.09D-08 1.14D-05. 74 vectors produced by pass 7 Test12= 5.34D-14 1.00D-09 XBig12= 7.39D-11 5.67D-07. 8 vectors produced by pass 8 Test12= 5.34D-14 1.00D-09 XBig12= 5.17D-13 4.00D-08. 3 vectors produced by pass 9 Test12= 5.34D-14 1.00D-09 XBig12= 3.80D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 925 with 123 vectors. Isotropic polarizability for W= 0.000000 364.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 91 92 93 94 95 96 97 98 99 100 O O O O O V V V V V -0.286192 -0.274949 -0.269315 -0.240122 -0.209228 0.050713 0.054669 0.065098 0.070786 0.077286 2.380537 1.917414 1.357567 1.405598 1.549193 1.379388 1.339416 0.123502 0.131946 0.129964 1.840746288091D+03 PT130861.900S 2024-03-28T18:58:02.000 -10.30829 -10.29052 -10.27159 -10.26996 -10.26951 -10.26687 -10.26421 -10.26161 -10.26121 -10.26080 -10.26021 -10.25903 -10.25829 -10.25715 -10.25705 -10.25441 -10.23917 -10.23853 -10.22013 -9.47597 -9.47084 -7.22206 -7.21708 -7.21689 -7.21675 -7.21166 -7.21158 -6.80592 -1.16216 -1.00935 -0.96256 -0.93575 -0.89572 -0.87416 -0.85464 -0.83015 -0.82891 -0.81426 -0.79751 -0.78873 -0.77481 -0.76439 -0.72118 -0.71387 -0.69369 -0.68307 -0.65880 -0.62239 -0.61428 -0.60219 -0.57262 -0.57074 -0.54811 -0.53313 -0.53067 -0.52216 -0.51348 -0.50847 -0.50462 -0.49132 -0.48555 -0.47944 -0.47125 -0.46136 -0.45309 -0.44488 -0.44174 -0.44123 -0.43323 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5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 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 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 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 34 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 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 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 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 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|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|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 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 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|34 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|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 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|40 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 1.10446 0.88470 0.24022 0.22842 0.16336 0.75651 0.55113 0.52466 0.41979 0.44443 0.25490 0.15849 0.35428 0.14096 -0.00800 -0.64940 -0.07386 0.00369 0.00796 0.00867 0.01445 0.02002 1.10446 0.88464 0.23822 0.23381 0.16197 0.75867 0.53139 0.52915 0.41596 0.45687 0.18945 0.21175 0.35858 -0.06878 0.01331 -0.20386 0.02758 0.00371 0.00734 0.00888 0.01687 0.02410 1.10436 0.88472 0.23812 0.22630 0.17799 0.74944 0.53066 0.51286 0.45044 0.46220 0.13838 0.25165 0.39142 0.11186 -0.10620 0.09469 0.03119 0.00384 0.01101 0.00351 0.02151 0.01769 1.10439 0.88482 0.23487 0.23264 0.16985 0.75925 0.53583 0.53289 0.44400 0.34904 0.12233 0.21206 0.35722 -0.02343 -0.19543 -0.01727 -0.00915 0.00439 0.01216 0.01064 0.02567 0.02224 1.10430 0.88479 0.23242 0.23594 0.17775 0.75425 0.53009 0.53711 0.46158 0.36153 0.16128 0.24414 0.36793 -0.09021 0.13706 -0.05644 -0.13272 0.00464 0.01112 0.01058 0.02143 0.02309 1.10459 0.88455 0.25252 0.18297 0.18309 0.76061 0.55706 0.45182 0.46348 0.43855 0.19067 -0.06850 0.35890 0.28940 0.14572 -0.02149 0.11125 0.00727 0.01196 0.02283 0.04322 0.03201 0.27270 0.48125 0.06108 0.00635 0.01227 0.00765 0.00550 0.27243 0.49892 0.05500 -0.03761 0.00432 0.01415 0.00647 1.10435 0.88477 0.23891 0.23146 0.17124 0.75862 0.53883 0.53323 0.44513 0.36761 0.18530 0.24746 0.35460 -0.08552 -0.12521 -0.01786 0.12242 0.00462 0.01268 0.01036 0.02376 0.02357 1.08448 0.90854 0.33476 0.27378 0.36566 0.98678 0.71115 0.61363 0.75837 0.87833 0.50392 0.35326 0.60972 -0.08394 -0.15860 -0.11524 -0.07983 0.00209 0.00203 0.00242 0.00422 0.00500 1.10431 0.88478 0.23391 0.23426 0.17707 0.75464 0.53165 0.53673 0.45976 0.36396 0.14632 0.25275 0.36511 -0.08852 -0.05966 -0.03394 -0.13567 0.00471 0.01203 0.01059 0.02369 0.02057 1.10451 0.88461 0.21524 0.22135 0.18814 0.75709 0.50265 0.51101 0.47486 0.42810 0.02109 0.06347 0.35604 0.25670 0.06737 0.04434 0.09671 0.00746 0.01872 0.01882 0.03469 0.03701 1.10437 0.88484 0.23012 0.23567 0.17320 0.75699 0.53028 0.53517 0.45082 0.34784 0.14941 0.18252 0.36079 0.01564 -0.30420 -0.01395 -0.01988 0.00455 0.01049 0.01220 0.02227 0.02532 1.10442 0.88481 0.21382 0.23366 0.18438 0.75330 0.50629 0.52935 0.46557 0.38216 0.03304 0.17795 0.37693 0.38346 0.04943 -0.04216 -0.04242 0.00567 0.01866 0.01094 0.03209 0.02809 1.10436 0.88472 0.23459 0.22995 0.17748 0.75018 0.52396 0.52124 0.44920 0.45071 0.20527 0.19709 0.38115 0.09525 -0.11756 0.10056 0.02741 0.00392 0.00824 0.00778 0.01663 0.02198 1.10438 0.88467 0.23769 0.22823 0.17483 0.75159 0.52924 0.51774 0.44232 0.44650 0.16213 0.24625 0.39032 -0.00096 -0.15767 0.10814 0.03520 0.00401 0.01274 0.00380 0.01872 0.01777 0.27227 0.49784 0.04895 -0.02863 0.00975 0.00880 0.00652 0.27341 0.48949 0.04943 -0.03432 0.00490 0.01432 0.00643 1.13269 0.85492 0.14621 0.15697 0.12645 0.62348 0.37476 0.38700 0.35578 0.30671 0.12217 0.20079 0.13685 0.15183 0.15444 0.13118 0.10228 0.03201 0.02599 0.03281 0.02554 0.03202 1.09531 0.89605 0.24667 0.26797 0.28019 0.83709 0.57655 0.61279 0.63386 0.69757 0.34945 0.40535 0.47419 -0.37461 -0.06541 -0.09401 -0.03628 0.00722 0.00735 0.00463 0.01029 0.00558 1.10436 0.88490 0.21055 0.23081 0.19495 0.73859 0.50401 0.53970 0.47870 0.49761 0.28160 0.36056 0.22261 0.11284 0.01182 -0.00411 -0.00651 0.01692 0.01363 0.01539 0.01466 0.00453 0.27215 0.48979 0.07943 -0.00204 0.00431 0.00750 0.00879 0.27325 0.48314 0.05541 -0.01417 0.01226 0.00512 0.00403 0.27173 0.45446 0.06209 0.00407 0.00460 0.01534 0.00455 1.10436 0.88493 0.22573 0.19322 0.21759 0.73815 0.52985 0.47643 0.51594 0.48273 0.37213 0.18959 0.31127 0.04407 0.04142 -0.02940 -0.01842 0.01069 0.00799 0.01942 0.02110 0.00824 0.27312 0.47966 0.05087 -0.00511 0.01283 0.00351 0.00506 0.27205 0.48573 0.08142 0.00331 0.00520 0.00814 0.00746 0.27332 0.47862 0.06178 0.00389 0.00700 0.00363 0.01087 1.10440 0.88468 0.22534 0.24047 0.17309 0.75347 0.51866 0.52938 0.43870 0.44985 0.20511 0.17102 0.37614 0.13852 -0.02789 0.09198 0.03149 0.00386 0.00621 0.00964 0.01570 0.02282 0.27221 0.49832 0.04963 -0.01440 0.01031 0.00830 0.00617 1.10441 0.88468 0.22595 0.24087 0.17148 0.75438 0.51753 0.53244 0.43533 0.45445 0.25034 0.14287 0.37340 0.03980 0.09995 0.02435 0.03684 0.00401 0.00406 0.01195 0.01811 0.02044 0.27227 0.49774 0.04798 -0.02250 0.01334 0.00537 0.00602 1.10435 0.88486 0.23376 0.23077 0.17575 0.75474 0.53221 0.53143 0.45559 0.36310 0.22355 0.12155 0.36766 -0.13106 -0.00526 -0.10198 -0.04966 0.00441 0.01029 0.01132 0.02379 0.02374 1.10441 0.88468 0.23488 0.23184 0.17178 0.75415 0.52271 0.52679 0.43616 0.45290 0.23493 0.15764 0.37561 0.07054 0.07887 0.05599 0.03930 0.00396 0.00508 0.01076 0.02151 0.01715 1.10441 0.88468 0.23542 0.23147 0.17142 0.75453 0.53012 0.52008 0.43546 0.44804 0.14071 0.23905 0.37236 0.15902 -0.01840 0.12745 0.02674 0.00383 0.01164 0.00401 0.02283 0.01585 0.27232 0.49805 0.04900 -0.02161 0.01308 0.00561 0.00604 0.27222 0.49764 0.04740 -0.01667 0.00446 0.01419 0.00604 0.26912 0.52232 0.22481 -0.03162 0.00166 0.00626 0.00407 0.77750 1.18746 0.89416 1.08892 0.98260 1.06207 -0.08372 -0.04885 -0.07385 -0.03663 1.54219 1.54235 1.54636 0.42843 0.42814 0.42074 0.38169 0.38011 0.33843 1.02223 1.01711 0.89986 0.59224 0.57912 0.36606 0.00491 0.00238 0.00325 0.00033 0.00070 0.77750 1.18747 0.89399 1.08920 0.98200 1.05716 -0.10157 -0.04495 -0.07339 -0.06298 1.54437 1.54400 1.54245 0.42443 0.42508 0.42800 0.35877 0.36312 0.37806 0.96016 0.96721 1.01998 0.49299 0.48567 0.56687 0.00152 0.00175 0.00168 0.00213 0.00457 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H C H C C C H H H Cl Cl 0.450153 0.095908 -0.307639 0.231007 0.018330 -0.402481 0.153198 0.186326 -0.030334 0.039458 0.200951 -0.309996 0.305542 -0.289443 -0.274080 -0.157631 0.184499 0.196343 -0.612880 0.162215 -0.428112 0.140080 0.180972 0.183154 -0.347023 0.180063 0.136699 0.160888 -0.362631 0.169458 -0.347619 0.179777 0.235091 -0.391611 -0.420727 0.177508 0.174720 0.003390 -0.246276 -0.217248 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 13 14 15 16 19 20 21 25 29 31 33 34 35 39 40 C C C C C C C O C C C C C C B N C C C C C C C Cl Cl 0.450153 0.249106 -0.121313 0.231007 0.018330 -0.402481 -0.030334 0.039458 0.200951 -0.309996 0.305542 -0.289443 -0.089582 0.038712 -0.609490 0.162215 0.076094 0.130628 -0.193173 -0.167842 0.235091 -0.214103 -0.246007 -0.246276 -0.217248 -1.00000 448.748 0.492 449.572 -9.801 -26.262 193.925 405.344 0.490 403.105 -7.166 -21.515 211.447 -16.4014 -13.7461 -0.0016 0.0011 0.0019 9.1230 35.0052 50.3228 65.8080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1353 48.4977 65.4674 87.7579 94.9759 118.0143 128.4282 156.6072 179.1003 185.2341 209.8265 242.6967 247.3279 260.7507 271.6829 291.4255 304.5956 322.6931 329.8250 342.3317 399.4192 408.1053 426.2638 444.0852 477.7845 489.6096 495.3532 507.8894 537.1670 552.4759 566.2273 580.9520 612.0714 616.1357 627.2539 650.5370 653.1175 670.2466 682.7130 701.7978 723.2301 750.6636 770.2447 789.2763 797.2481 802.2255 821.0445 847.9712 857.1242 865.7471 878.9040 964.1288 973.2996 987.0270 994.3448 998.0986 1005.4444 1037.6167 1056.2291 1077.1367 1093.1483 1125.0409 1134.5190 1140.8243 1172.0942 1174.8930 1178.8122 1193.0681 1199.8625 1223.8761 1232.7627 1254.2493 1258.3060 1268.6954 1302.9284 1314.8873 1354.4960 1373.1758 1383.4645 1397.8034 1451.8483 1452.8238 1462.5520 1466.2367 1467.6356 1483.6279 1485.7531 1490.3136 1503.9483 1509.6214 1524.8617 1533.7145 1554.8759 1579.2326 1639.6147 1668.5381 1675.5274 1683.5889 1710.4772 2547.0464 2940.5833 2956.6859 3081.0474 3102.4554 3130.1045 3172.5071 3173.5456 3178.7971 3184.2378 3190.1051 3192.5604 3193.7508 3198.1838 3218.0763 6.1514 4.5260 6.5312 7.7366 6.4134 4.9780 4.6945 5.5058 5.7910 3.8375 3.6453 1.4230 5.9080 5.2577 5.6752 2.1591 2.1531 2.4555 4.5802 4.4643 4.9591 5.8553 5.2532 5.6337 3.8361 4.1199 4.8046 4.0505 4.7283 5.3419 5.8715 5.1437 4.6709 6.6652 5.3142 6.9295 5.4145 3.6910 5.6882 5.6961 3.5620 5.7368 2.1707 8.4050 2.9948 4.1448 1.5582 1.6297 4.6924 1.6229 5.2795 1.3150 4.3351 1.2943 1.3295 2.4941 1.4703 2.3639 1.2528 1.4811 1.4450 1.2429 3.3411 1.9257 1.2925 1.3749 1.4091 1.9999 1.8080 3.1739 2.1446 1.8415 1.7284 2.6334 3.7663 3.2278 5.1948 4.6009 3.0974 4.8553 1.1705 1.8878 3.3660 4.4736 5.3933 1.6232 1.3837 1.3136 1.1652 1.1412 1.3973 3.3876 3.7510 4.0372 10.7454 7.1173 6.7034 8.0323 8.1920 1.0889 1.0593 1.0595 1.0730 1.0814 1.1039 1.0864 1.0864 1.0878 1.0895 1.0962 1.0969 1.0965 1.0946 1.0925 0.0040 0.0063 0.0165 0.0351 0.0341 0.0408 0.0456 0.0796 0.1094 0.0776 0.0946 0.0494 0.2129 0.2106 0.2468 0.1080 0.1177 0.1506 0.2936 0.3082 0.4661 0.5746 0.5624 0.6546 0.5159 0.5819 0.6946 0.6156 0.8038 0.9607 1.1091 1.0228 1.0310 1.4908 1.2319 1.7278 1.3608 0.9769 1.5621 1.6529 1.0977 1.9046 0.7588 3.0849 1.1215 1.5716 0.6189 0.6904 2.0311 0.7167 2.4028 0.7202 2.4196 0.7429 0.7745 1.4639 0.8757 1.4996 0.8235 1.0125 1.0174 0.9269 2.5338 1.4766 1.0462 1.1182 1.1537 1.6772 1.5336 2.8010 1.9202 1.7068 1.6123 2.4974 3.7671 3.2880 5.6153 5.1115 3.4929 5.5893 1.4537 2.3477 4.2421 5.6664 6.8445 2.1051 1.7996 1.7190 1.5528 1.5324 1.9143 4.6950 5.3430 5.9323 17.0199 11.6745 11.0878 13.4141 14.1213 4.1621 5.3968 5.4568 6.0011 6.1324 6.3722 6.4424 6.4468 6.4760 6.5086 6.5726 6.5872 6.5897 6.5967 6.6662 1.4290 1.7648 0.9703 1.7300 1.5980 0.7420 2.8709 0.4007 9.5763 0.8219 1.0389 2.2323 5.0849 0.7580 7.7777 0.5627 0.1509 0.7025 4.2244 1.0513 3.2445 7.7442 6.2188 4.3434 1.2061 1.6647 3.3112 5.3796 23.2045 29.7615 29.9252 5.1139 167.5025 57.0264 7.0975 47.9129 1.5504 7.0988 0.0816 25.0891 10.2590 13.4480 0.8015 1.3509 3.3706 8.3613 3.4974 19.0545 15.9613 118.7061 3.2109 0.0480 50.1664 0.1958 0.4512 4.0511 2.9333 67.6792 97.6279 231.2692 3.1061 6.7678 8.1990 182.2643 17.9975 16.9569 5.9589 53.0338 12.6364 9.1183 19.0687 5.4402 19.7522 22.6316 267.9099 62.1231 92.5029 30.9464 144.9217 195.0352 2.2673 12.0511 50.4304 3.5728 8.0228 18.1559 26.5421 17.7844 34.1026 14.0042 36.5291 72.9468 63.8443 75.0110 3.6385 25.3014 69.5387 95.7520 6.9110 195.1148 166.7408 208.8652 40.4991 37.3819 30.6042 1.2011 6.7417 11.0057 13.3130 2.2729 29.8741 75.2819 32.5761 20.3304 0.00 0.01 -0.04 -0.01 0.01 -0.10 -0.01 -0.00 -0.15 -0.01 -0.00 -0.12 0.00 0.00 -0.06 0.00 0.01 -0.04 -0.01 0.01 -0.10 -0.02 -0.01 -0.20 0.01 0.00 0.00 0.01 0.01 -0.03 0.01 0.01 0.06 0.01 0.01 0.02 0.02 0.01 0.14 0.02 0.01 -0.00 0.03 0.02 0.16 0.03 0.02 0.09 0.04 0.02 0.23 0.04 0.02 0.10 -0.00 0.00 0.03 0.03 0.02 -0.13 -0.10 0.02 -0.22 -0.21 0.04 -0.20 -0.07 -0.00 -0.34 -0.11 0.03 -0.19 0.09 0.02 -0.16 0.11 0.02 -0.27 0.02 0.02 -0.14 0.19 0.01 -0.10 0.02 0.01 0.17 0.03 0.01 0.23 0.01 0.00 0.10 0.01 -0.00 0.12 0.00 -0.00 0.01 -0.00 -0.01 -0.07 -0.01 -0.01 -0.14 -0.01 -0.01 -0.07 -0.02 -0.01 -0.19 0.04 0.03 -0.00 -0.12 -0.07 0.04 0.06 0.01 0.17 -0.01 0.02 -0.02 -0.01 0.02 0.07 -0.01 0.02 0.11 -0.01 0.01 0.06 -0.01 0.01 -0.02 -0.01 0.01 -0.05 -0.01 0.03 0.11 -0.01 0.02 0.17 -0.01 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