Gaussian 16 GINC-IRENE4468 PENASFRA cl_naphtoxanthene_prot 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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.4/rA:40nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBN4CHHHCHHHC3HC3HC3C3C3HHHClCl/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;s20;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;-1.7332,1.9121,-.2846;-3.1104,.3043,-1.0159;-4.3322,-2.2792,.1885; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_naphtoxanthene_prot.log nprocshared=128 mem=30GB chk=cl_naphtoxanthene_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cl_naphtoxanthene_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 20 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 39 40 21 25 38 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 1.9868 1.8747 1.4943 1.4884 1.0454 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 39 14 14 14 21 21 25 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 20 20 20 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 39 40 40 21 25 38 25 38 38 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 37 114.588 125.8064 119.5128 123.182 117.8036 119.0142 120.644 120.0267 119.3251 117.6492 124.8889 117.4584 119.1681 120.2776 120.5107 124.7177 116.7867 118.4949 118.211 121.4177 120.1846 120.3552 118.0701 121.966 119.8819 122.0967 117.1636 120.7397 118.352 116.8297 124.809 120.0369 115.2934 124.6696 120.9561 119.4416 119.5829 119.8192 120.5152 119.6638 110.0024 112.6197 106.8223 112.4099 113.8684 106.1182 112.2431 105.6901 105.7217 108.7956 108.4221 108.0908 110.8789 110.6603 109.9132 107.8837 109.6973 108.4935 109.999 110.0983 110.6113 118.8452 121.0836 120.0633 119.489 122.0486 118.4467 117.7888 117.8526 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 D111 D112 D113 D114 D115 D116 6 6 19 19 2 2 19 19 2 2 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 12 16 16 16 13 13 17 17 14 14 14 25 25 25 38 38 38 14 14 14 21 21 21 38 38 38 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 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 14 14 15 15 15 15 20 20 20 20 20 20 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 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 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 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 39 40 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 38 21 25 38 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 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 -126.8977 -7.8642 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 -22.5498 -87.597 41.4692 157.337 1.7194 -177.799 -179.8946 0.587 64.4399 -174.8852 -55.7763 -65.4659 55.209 174.3179 179.7652 -59.5599 59.549 170.1773 -70.0065 50.9244 -60.6723 59.144 -179.9251 54.0774 173.8936 -65.1755 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 41 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00437 0.00480 0.00572 0.01163 0.01361 0.01477 0.01691 0.01761 0.01824 0.01825 0.01855 0.01894 0.01944 0.01974 0.01996 0.02032 0.02063 0.02088 0.02100 0.02118 0.02145 0.02186 0.02213 0.02244 0.02252 0.02271 0.02513 0.02993 0.04496 0.05169 0.05602 0.05963 0.06048 0.06083 0.06401 0.06669 0.09779 0.15080 0.15836 0.15982 0.15996 0.15998 0.16000 0.16003 0.16018 0.16080 0.16318 0.16490 0.16707 0.17488 0.17996 0.18406 0.18802 0.21748 0.22349 0.22544 0.22634 0.22909 0.23599 0.24253 0.24350 0.24550 0.24859 0.24937 0.25015 0.25192 0.25531 0.25842 0.30186 0.31009 0.32466 0.33959 0.34447 0.34564 0.34895 0.35042 0.35115 0.35200 0.35365 0.35396 0.35405 0.35411 0.35458 0.35473 0.35566 0.35683 0.35695 0.36912 0.37696 0.37973 0.38961 0.39098 0.39911 0.40613 0.41000 0.41271 0.41906 0.43019 0.43426 0.44090 0.44360 0.44885 0.45269 0.46304 0.47250 0.48047 0.48748 0.49181 0.50608 0.51155 0.54395 0.66349 1.52168 -4.62801866e-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 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 D111 D112 D113 D114 D115 D116 2.69788 2.63000 2.91675 2.58346 2.04518 2.66829 2.04751 2.66121 2.70093 2.66153 2.69228 2.58928 2.67825 2.62948 2.56379 2.64510 2.65953 2.59528 2.67267 2.70183 2.65190 2.77581 2.59640 2.04679 2.04792 3.37200 3.32478 2.83036 2.82919 1.94678 2.05595 2.05905 2.05563 2.05781 2.05625 2.05559 2.04787 2.57397 2.04955 2.70180 2.69913 2.57258 2.04933 2.04834 2.02037 2.07300 2.18980 2.14919 2.06249 2.07151 2.09834 2.09932 2.08552 2.06782 2.15309 2.06227 2.09127 2.09044 2.10147 2.13936 2.06776 2.07606 2.07069 2.11696 2.09552 2.12348 2.06594 2.12134 2.09590 2.12857 2.05594 2.09867 2.06923 2.04826 2.16570 2.10198 2.04692 2.13422 2.10674 2.08640 2.09003 2.09385 2.09986 2.08947 2.18956 2.11119 1.98241 1.95945 1.97081 1.84276 1.95957 1.85933 1.86136 1.89777 1.89459 1.88914 1.92722 1.92405 1.93012 1.89221 1.90270 1.89103 1.92334 1.92943 1.92434 2.07301 2.11197 2.09821 2.09083 2.12466 2.06769 2.06462 2.06169 2.15688 2.11545 2.07289 2.09484 2.11954 2.06592 2.09772 -0.00362 3.13948 3.13101 -0.00907 0.00719 -3.12971 -3.12692 0.01937 -3.10145 0.03307 0.03246 -3.11621 -0.00149 3.14140 3.13859 -0.00171 0.00319 -3.13859 -3.13969 0.00172 0.00025 -3.13833 -3.14116 0.00344 3.13838 -0.00241 -0.00340 3.13900 -0.00571 3.13117 3.13286 -0.01345 3.13969 -0.00015 0.00113 -3.13871 -3.12578 0.02033 0.00473 -3.13885 -3.13860 0.00101 3.13723 -0.00323 -0.00258 3.14014 -0.01474 3.13205 0.00177 3.13804 -3.13788 -0.00160 -3.13724 0.00140 0.00234 3.14098 3.13554 0.00569 -0.00095 -3.13080 -0.00056 3.13906 -3.13898 0.00064 3.14079 -0.00222 -0.00394 3.13623 0.00273 -3.13551 3.13198 -0.00626 1.96736 -2.07902 -0.05170 -1.16225 1.07455 3.10187 -0.00195 3.13631 -3.14157 -0.00331 1.16366 -3.02229 -0.92658 -1.07906 1.01818 3.11389 -3.11050 -1.01326 1.08244 3.02551 -1.16364 0.93090 -1.02094 1.07310 -3.11555 1.00929 3.10332 -1.08532 -3.14134 0.00066 -0.00119 3.14081 0.00179 -3.14100 -3.13940 0.00099 0.00333 -3.13845 -3.13707 0.00434 -0.00000 3.14077 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0.00001 -0.00000 0.00008 0.00006 0.00001 -0.00001 0.00003 0.00000 2.69788 2.62999 2.91672 2.58347 2.04518 2.66830 2.04751 2.66121 2.70093 2.66153 2.69228 2.58927 2.67825 2.62947 2.56379 2.64509 2.65953 2.59527 2.67267 2.70183 2.65190 2.77581 2.59640 2.04679 2.04792 3.37204 3.32478 2.83033 2.82922 1.94678 2.05595 2.05905 2.05562 2.05783 2.05625 2.05557 2.04787 2.57397 2.04955 2.70180 2.69913 2.57259 2.04933 2.04834 2.02037 2.07305 2.18975 2.14917 2.06250 2.07152 2.09835 2.09931 2.08552 2.06782 2.15310 2.06227 2.09126 2.09045 2.10147 2.13937 2.06774 2.07607 2.07069 2.11697 2.09553 2.12346 2.06594 2.12135 2.09590 2.12859 2.05591 2.09868 2.06923 2.04825 2.16571 2.10198 2.04688 2.13426 2.10674 2.08641 2.09004 2.09384 2.09983 2.08951 2.18957 2.11118 1.98242 1.95946 1.97087 1.84271 1.95956 1.85937 1.86132 1.89775 1.89455 1.88909 1.92728 1.92408 1.93013 1.89222 1.90277 1.89105 1.92328 1.92940 1.92434 2.07301 2.11197 2.09820 2.09083 2.12466 2.06770 2.06461 2.06168 2.15689 2.11545 2.07289 2.09484 2.11955 2.06592 2.09772 -0.00379 3.13941 3.13075 -0.00925 0.00736 -3.12957 -3.12664 0.01962 -3.10100 0.03338 0.03279 -3.11602 -0.00144 3.14148 3.13855 -0.00172 0.00326 -3.13849 -3.13964 0.00179 0.00019 -3.13830 -3.14125 0.00344 3.13833 -0.00243 -0.00342 3.13900 -0.00577 3.13113 3.13270 -0.01358 3.13956 -0.00013 0.00109 -3.13860 -3.12540 0.02069 0.00472 -3.13872 -3.13875 0.00099 3.13714 -0.00326 -0.00252 3.14026 -0.01516 3.13155 0.00199 3.13836 -3.13778 -0.00141 -3.13730 0.00136 0.00241 3.14107 3.13529 0.00530 -0.00128 -3.13128 -0.00074 3.13901 -3.13919 0.00057 3.14080 -0.00216 -0.00391 3.13632 0.00296 -3.13534 3.13236 -0.00595 1.96732 -2.07902 -0.05176 -1.16244 1.07440 3.10167 -0.00192 3.13641 3.14152 -0.00335 1.16388 -3.02203 -0.92637 -1.07892 1.01836 3.11403 -3.11033 -1.01306 1.08261 3.02517 -1.16400 0.93059 -1.02123 1.07279 -3.11581 1.00901 3.10302 -1.08557 -3.14139 0.00064 -0.00119 3.14084 0.00174 -3.14111 -3.13941 0.00092 0.00334 -3.13845 -3.13699 0.00440 0.00001 3.14075 -3.14138 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001624 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.227460e-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 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 20 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 39 40 21 25 38 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4277 1.3917 1.5435 1.3671 1.0823 1.412 1.0835 1.4083 1.4293 1.4084 1.4247 1.3702 1.4173 1.3915 1.3567 1.3997 1.4074 1.3734 1.4143 1.4297 1.4033 1.4689 1.374 1.0831 1.0837 1.7844 1.7594 1.4978 1.4971 1.0302 1.088 1.0896 1.0878 1.0889 1.0881 1.0878 1.0837 1.3621 1.0846 1.4297 1.4283 1.3614 1.0845 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 14 14 14 21 21 25 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 20 20 20 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 39 40 40 21 25 38 25 38 38 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 37 115.7585 118.774 125.4662 123.1393 118.172 118.6886 120.2262 120.282 119.4917 118.4773 123.363 118.1596 119.821 119.7733 120.4054 122.5763 118.4737 118.9495 118.6421 121.2931 120.0647 121.6663 118.3698 121.5437 120.0865 121.9581 117.7964 120.2447 118.558 117.3565 124.0853 120.4344 117.2799 122.2821 120.7075 119.5422 119.7502 119.9686 120.3131 119.7181 125.4527 120.9622 113.584 112.2684 112.9191 105.5826 112.2753 106.5316 106.6482 108.7341 108.5523 108.2395 110.4216 110.2399 110.5876 108.4158 109.0167 108.3481 110.1991 110.5485 110.2565 118.7748 121.0068 120.2183 119.7958 121.734 118.4702 118.294 118.1261 123.5799 121.2064 118.768 120.0256 121.4409 118.3684 120.1907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 6 6 19 19 2 2 19 19 2 2 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 12 16 16 16 13 13 17 17 14 14 14 25 25 25 38 38 38 14 14 14 21 21 21 38 38 38 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 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 14 14 15 15 15 15 20 20 20 20 20 20 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 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 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 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 39 40 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 38 21 25 38 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 -0.2077 179.8789 179.3939 -0.5195 0.412 -179.3192 -179.1592 1.1096 -177.6998 1.895 1.8596 -178.5456 -0.0851 179.9892 179.8279 -0.0978 0.183 -179.8278 -179.8907 0.0985 0.0144 -179.813 -179.9754 0.1972 179.8157 -0.1378 -0.1951 179.8514 -0.3269 179.403 179.4994 -0.7707 179.8911 -0.0084 0.0647 -179.8347 -179.0939 1.165 0.2707 -179.8427 -179.8285 0.058 179.7501 -0.1852 -0.1479 179.9167 -0.8446 179.4531 0.1012 179.7964 -179.787 -0.0918 -179.7505 0.08 0.1341 179.9647 179.6534 0.3263 -0.0542 -179.3814 -0.0322 179.8551 -179.8505 0.0368 179.9541 -0.1274 -0.2256 179.6929 0.1567 -179.6516 179.4494 -0.3589 112.7215 -119.1193 -2.9623 -66.5923 61.5669 177.7238 -0.1119 179.6975 180.0011 -0.1895 66.6727 -173.1642 -53.0891 -61.8254 58.3377 178.4128 -178.2188 -58.0557 62.0194 173.3492 -66.6717 53.3368 -58.4953 61.4839 -178.5076 57.828 177.8071 -62.1843 -179.9855 0.0379 -0.0681 179.9553 0.1023 -179.9661 -179.8746 0.057 0.1907 -179.8197 -179.741 0.2486 -0.0001 179.9526 -179.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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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 1.10431 0.88485 0.23223 0.22721 0.18195 0.74187 0.54339 0.52653 0.46968 0.45613 0.16843 0.20887 0.40770 0.10710 0.18226 -0.15111 -0.10911 0.00382 0.00438 0.00927 0.01532 0.01966 1.10448 0.88462 0.24436 0.22925 0.15943 0.76125 0.53868 0.52564 0.41129 0.44502 0.23483 0.17473 0.34261 0.18845 -0.15618 -0.17716 0.04259 0.00384 0.00789 0.00870 0.01723 0.02259 1.10437 0.88467 0.23807 0.23145 0.17319 0.75288 0.52994 0.52418 0.44333 0.46722 0.13289 0.25538 0.36615 0.15013 -0.18853 0.14620 0.02088 0.00384 0.00986 0.00388 0.02087 0.01849 1.10444 0.88477 0.23840 0.23375 0.16122 0.76641 0.54320 0.53539 0.42641 0.33867 0.13246 0.21489 0.34048 -0.02234 -0.22304 0.07982 -0.01290 0.00426 0.01254 0.01041 0.02603 0.02264 1.10428 0.88479 0.22962 0.23765 0.18034 0.75397 0.52598 0.54027 0.46964 0.34919 0.15363 0.25179 0.36584 -0.13298 0.09809 -0.05259 -0.11496 0.00463 0.00991 0.01059 0.02168 0.02296 1.10466 0.88450 0.25483 0.18256 0.17560 0.76712 0.56407 0.44967 0.44910 0.44726 0.17976 -0.08544 0.34060 0.20073 0.11732 -0.25672 0.12015 0.00704 0.01407 0.02261 0.04233 0.03237 0.27195 0.47973 0.03392 -0.00944 0.01166 0.00868 0.00529 0.27065 0.49094 0.02117 -0.04149 0.00429 0.01495 0.00585 1.10433 0.88476 0.23978 0.23168 0.17250 0.75898 0.54067 0.53266 0.44957 0.36059 0.18733 0.25179 0.35100 -0.10935 -0.17990 0.01626 0.09130 0.00463 0.01248 0.01030 0.02388 0.02398 1.08445 0.90855 0.33543 0.27474 0.36791 0.98176 0.71041 0.61379 0.76331 0.87712 0.52038 0.37421 0.61510 -0.11264 -0.11926 -0.15096 -0.07210 0.00202 0.00179 0.00249 0.00422 0.00494 1.10428 0.88475 0.23226 0.23857 0.17842 0.75578 0.52879 0.54198 0.46551 0.35159 0.15525 0.27075 0.35932 -0.08370 -0.01737 -0.10213 -0.10669 0.00469 0.01007 0.01186 0.02496 0.02095 1.10450 0.88455 0.22073 0.22390 0.18362 0.76043 0.50880 0.50999 0.46981 0.39004 -0.00095 0.05415 0.33539 0.17209 0.14104 0.16418 0.09497 0.00728 0.01891 0.02153 0.03464 0.03755 1.10442 0.88480 0.23404 0.23507 0.16564 0.76323 0.53756 0.53645 0.43642 0.33563 0.15441 0.17317 0.34806 -0.20090 -0.11568 -0.21700 -0.02255 0.00430 0.01127 0.01120 0.02231 0.02608 1.10433 0.88469 0.18916 0.24120 0.21106 0.74216 0.46491 0.53326 0.52058 0.41304 0.03838 0.20837 0.41345 0.07946 0.04739 -0.05763 -0.05959 0.00617 0.00912 0.01344 0.03144 0.02220 1.10439 0.88469 0.23650 0.23121 0.17147 0.75423 0.52815 0.52733 0.43970 0.46971 0.19781 0.20409 0.35482 0.23640 0.02771 0.01215 0.02924 0.00391 0.00791 0.00686 0.01706 0.02146 1.10438 0.88464 0.23760 0.23121 0.17215 0.75296 0.53063 0.52285 0.43965 0.44515 0.15253 0.22800 0.36466 0.21327 0.06297 0.11575 0.01922 0.00403 0.01300 0.00464 0.01655 0.01978 0.27025 0.48880 0.01472 -0.03025 0.00997 0.00937 0.00583 0.27007 0.48745 0.01661 -0.02881 0.00465 0.01501 0.00593 1.13309 0.85431 0.20012 0.14837 0.06344 0.68093 0.46597 0.39979 0.20133 0.23252 0.09433 -0.07212 0.15492 0.01186 0.11732 -0.03053 0.08454 0.01003 0.02635 0.02828 0.05887 0.05854 1.09542 0.89598 0.25760 0.27096 0.25539 0.85775 0.60592 0.62216 0.60514 0.67959 0.38156 0.43199 0.38200 -0.49571 0.04037 -0.01080 -0.06417 0.00961 0.00813 0.00642 0.00653 0.00777 1.10440 0.88479 0.23078 0.22030 0.18424 0.74257 0.54425 0.52421 0.45786 0.53781 0.33233 0.30221 0.18331 0.04209 0.04229 0.01778 -0.04217 0.01444 0.00669 0.01550 0.01056 0.00780 0.27057 0.46588 -0.01118 -0.00196 0.00654 0.01191 0.00342 0.26962 0.46728 0.00501 -0.00269 0.01383 0.00471 0.00326 0.26945 0.47055 -0.01108 -0.00716 0.00521 0.00686 0.00973 1.10440 0.88479 0.23043 0.21719 0.18801 0.74172 0.54343 0.51876 0.46468 0.54187 0.33340 0.29083 0.19374 0.01875 0.03272 0.01088 -0.04155 0.01381 0.00655 0.01583 0.01083 0.00790 0.26979 0.46736 0.00387 -0.00482 0.01383 0.00463 0.00336 0.27058 0.46594 -0.00373 0.00167 0.00651 0.01196 0.00348 0.26937 0.47048 -0.01495 -0.00888 0.00517 0.00632 0.01031 1.10440 0.88468 0.22635 0.24190 0.17070 0.75513 0.52144 0.53366 0.43672 0.45671 0.19527 0.17604 0.36299 0.12971 0.04755 0.11399 0.02573 0.00383 0.00555 0.00866 0.01614 0.02254 0.27064 0.49110 0.02059 -0.02503 0.01066 0.00856 0.00573 1.10445 0.88464 0.23050 0.24139 0.16355 0.75969 0.52748 0.53521 0.42083 0.45916 0.24713 0.13325 0.34815 0.00067 0.08678 0.01320 0.02748 0.00381 0.00403 0.01143 0.01821 0.02053 0.27068 0.49061 0.01821 -0.03188 0.01411 0.00519 0.00540 1.10437 0.88483 0.23441 0.23343 0.17142 0.75864 0.53394 0.53582 0.44858 0.36542 0.23295 0.12859 0.36007 -0.12111 0.01561 -0.13688 -0.05279 0.00430 0.00983 0.01107 0.02450 0.02404 1.10445 0.88463 0.23970 0.23290 0.16317 0.75989 0.53363 0.52968 0.41993 0.46261 0.23888 0.14620 0.34779 0.04179 0.07158 0.06332 0.03071 0.00380 0.00536 0.01003 0.02189 0.01708 1.10441 0.88466 0.23343 0.23609 0.16934 0.75601 0.52715 0.52952 0.43399 0.45308 0.12887 0.23857 0.35993 0.12622 -0.02062 0.13646 0.02015 0.00381 0.00962 0.00439 0.02287 0.01602 0.27068 0.49073 0.01897 -0.02553 0.01378 0.00556 0.00538 0.27065 0.49099 0.02046 -0.02448 0.00443 0.01480 0.00564 0.25826 0.36972 0.01752 0.17289 0.01250 0.02276 0.00661 0.77752 1.18743 0.89462 1.08798 0.98794 1.07085 -0.14682 -0.07075 -0.07735 -0.10017 1.54131 1.54677 1.54263 0.42998 0.41975 0.42775 0.39089 0.33625 0.37403 1.04811 0.86361 1.02938 0.52317 0.28797 0.54288 0.00268 0.00048 0.00263 0.00639 0.00546 0.77753 1.18741 0.89479 1.08788 0.99095 1.07946 -0.06937 -0.03431 -0.07738 -0.08058 1.54447 1.54356 1.54285 0.42409 0.42573 0.42739 0.35910 0.36892 0.37120 0.94219 0.96673 1.02632 0.36040 0.38340 0.51201 0.00299 0.00212 0.00155 0.00348 0.00942 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 -0.234745 -0.014127 -0.289336 0.182088 0.085675 -0.014161 0.198205 0.233626 0.040765 0.012321 0.170104 -0.337155 0.572082 -0.056591 -0.466810 -0.535624 0.231300 0.229086 0.077729 0.150394 -0.364049 0.254820 0.238975 0.256446 -0.328959 0.241984 0.243587 0.262188 -0.439692 0.217735 -0.241586 0.227675 0.228984 -0.329040 -0.373948 0.220427 0.217511 0.139736 0.066658 0.025721 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 90 91 92 93 94 95 96 97 98 99 O O O O O V V V V V -0.436499 -0.409381 -0.401350 -0.359038 -0.328618 -0.073609 -0.048224 -0.036074 -0.017217 -0.004562 1.243204 1.176774 1.283633 1.231352 1.417878 1.351254 1.438917 1.353105 1.371897 0.254572 1.840490345313D+03 1.0224 9.5555 0.2294 9.6127 -122.1731 -83.9172 -154.9379 -18.9634 0.2565 -0.8222 -1.8303 36.4255 -34.5952 -18.9634 0.2565 -0.8222 111.5648 168.3039 -30.5895 -28.2714 47.2935 -7.6823 -37.1798 41.2817 -6.4342 -2.1995 -5788.4981 -4197.0003 -314.5478 -303.2180 -1.8696 -411.6958 37.7759 -14.3040 68.7449 -1623.0904 -1174.5960 -958.1802 12.1518 0.6171 -96.3500 0 -1846.2678914 7.315E-9 5.506E-6 -1.3607952,27.0814881,-25.7206928,-14.0987981,0.1906934,-0.6112613 C01 [X(C20H15B1Cl2N1O1)] 0.432187 3.8848622 -0.0277216 -0.000003846 0.000000880 -0.000005525 -0.000002267 0.000000915 0.000009106 0.000005093 0.000000228 -0.000003365 0.000002066 0.000001175 -0.000000145 0.000002706 -0.000001902 -0.000000212 0.000000141 -0.000000514 0.000006949 0.000001987 -0.000001362 0.000003398 0.000003150 -0.000000733 0.000000045 0.000001495 0.000000853 -0.000003959 -0.000008353 0.000006484 0.000001870 0.000001150 0.000005376 -0.000008261 -0.000000701 -0.000002283 0.000009533 -0.000001814 -0.000006158 -0.000008905 0.000002884 -0.000011576 0.000009939 -0.000001866 0.000004577 0.000002874 0.000001633 0.000000679 -0.000000849 -0.000002774 0.000001894 -0.000007868 -0.000000966 0.000002988 -0.000000168 0.000006690 -0.000004797 0.000011231 -0.000008826 -0.000009418 0.000013516 -0.000000148 0.000009284 0.000003386 -0.000004023 -0.000002052 0.000003661 0.000004108 -0.000015278 0.000001073 0.000005555 -0.000006722 -0.000002519 -0.000002445 0.000000239 -0.000001581 -0.000007910 0.000003119 0.000001990 -0.000011215 0.000000583 0.000002085 -0.000007712 0.000003008 0.000007334 -0.000001367 0.000004397 -0.000006782 -0.000001992 0.000003500 -0.000010223 0.000002401 0.000000314 -0.000008589 0.000000254 0.000002512 -0.000011155 -0.000000881 0.000000498 -0.000005380 0.000004098 0.000003278 -0.000009222 0.000001257 -0.000000931 -0.000005975 0.000002214 0.000002715 -0.000008740 0.000002890 0.000001196 -0.000005350 0.000003502 -0.000007913 0.000009376 0.000007495 0.000009794 0.000009697 0.000006340 0.000001152 0.000007711 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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.4/rA:40nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBN4CHHHCHHHC3HC3HC3C3C3HHHClCl/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;s20;s19;s19;/rC:-1.4814,-1.8903,.1006;-1.2014,-3.2897,.1397;.0676,-3.7977,.161;1.1811,-2.9297,.1428;.9496,-1.5411,.1065;-.3709,-1.0514,.0895;-2.0367,-3.9777,.1516;.2268,-4.869,.1908;2.053,-.6402,.0833;-.5757,.3032,.0667;1.7924,.7524,.0445;.4595,1.1796,.0365;2.836,1.6963,.0168;.1629,2.5202,.0035;2.5038,3.0706,-.016;1.1908,3.4752,-.0214;3.2944,3.8108,-.0352;.9546,4.5327,-.0417;-2.9535,-1.4278,.065;-1.2571,2.8959,.011;-1.6529,3.5935,1.2759;-1.1448,4.5545,1.3187;-2.7333,3.7346,1.2706;-1.3526,2.9713,2.1162;-1.6643,3.6606,-1.21;-2.7444,3.7971,-1.1861;-1.1634,4.6265,-1.207;-1.3713,3.0871,-2.0867;4.1751,1.1956,.0276;4.9964,1.9022,.006;4.4234,-.1431,.0659;5.4471,-.5014,.0736;3.3649,-1.1037,.0961;3.5799,-2.5152,.1373;2.535,-3.3875,.1596;4.5983,-2.8878,.1505;2.7171,-4.4556,.19;-1.7785,2.0077,-.0094;-3.5039,.2661,-.0442;-4.2701,-2.5934,.1219; Gaussian 16 GINC-IRENE4468 PENASFRA cl_naphtoxanthene_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.4/rA:40nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBN4CHHHCHHHC3HC3HC3C3C3HHHClCl/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;s20;s19;s19;/rC:-1.4814,-1.8903,.1006;-1.2014,-3.2897,.1397;.0676,-3.7977,.161;1.1811,-2.9297,.1428;.9496,-1.5411,.1065;-.3709,-1.0514,.0895;-2.0367,-3.9777,.1515;.2268,-4.869,.1908;2.053,-.6402,.0833;-.5757,.3032,.0667;1.7924,.7524,.0445;.4595,1.1796,.0365;2.836,1.6963,.0168;.1629,2.5202,.0035;2.5038,3.0706,-.016;1.1908,3.4752,-.0214;3.2944,3.8108,-.0352;.9546,4.5327,-.0417;-2.9535,-1.4278,.065;-1.2571,2.8959,.011;-1.6529,3.5935,1.2759;-1.1448,4.5545,1.3187;-2.7333,3.7346,1.2706;-1.3526,2.9713,2.1162;-1.6643,3.6606,-1.21;-2.7444,3.7971,-1.1861;-1.1634,4.6265,-1.207;-1.3713,3.0871,-2.0867;4.1751,1.1956,.0276;4.9964,1.9022,.006;4.4234,-.1431,.0659;5.4471,-.5014,.0736;3.3649,-1.1037,.0961;3.5799,-2.5152,.1373;2.535,-3.3875,.1596;4.5983,-2.8878,.1505;2.7171,-4.4556,.19;-1.7785,2.0077,-.0094;-3.5039,.2661,-.0442;-4.2701,-2.5934,.1219; cl_naphtoxanthene_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 20 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 39 40 21 25 38 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4277 1.3917 1.5435 1.3671 1.0823 1.412 1.0835 1.4083 1.4293 1.4084 1.4247 1.3702 1.4173 1.3915 1.3567 1.3997 1.4074 1.3734 1.4143 1.4297 1.4033 1.4689 1.374 1.0831 1.0837 1.7844 1.7594 1.4978 1.4971 1.0302 1.088 1.0896 1.0878 1.0889 1.0881 1.0878 1.0837 1.3621 1.0846 1.4297 1.4283 1.3614 1.0845 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 14 14 14 21 21 25 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 20 20 20 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 39 40 40 21 25 38 25 38 38 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 37 115.7585 118.774 125.4662 123.1393 118.172 118.6886 120.2262 120.282 119.4917 118.4773 123.363 118.1596 119.821 119.7733 120.4054 122.5763 118.4737 118.9495 118.6421 121.2931 120.0647 121.6663 118.3698 121.5437 120.0865 121.9581 117.7964 120.2447 118.558 117.3565 124.0853 120.4344 117.2799 122.2821 120.7075 119.5422 119.7502 119.9686 120.3131 119.7181 125.4527 120.9622 113.584 112.2684 112.9191 105.5826 112.2753 106.5316 106.6482 108.7341 108.5523 108.2395 110.4216 110.2399 110.5876 108.4158 109.0167 108.3481 110.1991 110.5485 110.2565 118.7748 121.0068 120.2183 119.7958 121.734 118.4702 118.294 118.1261 123.5799 121.2064 118.768 120.0256 121.4409 118.3684 120.1907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D111 D112 D113 D114 D115 D116 6 6 19 19 2 2 19 19 2 2 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 12 16 16 16 13 13 17 17 14 14 14 25 25 25 38 38 38 14 14 14 21 21 21 38 38 38 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 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 14 14 15 15 15 15 20 20 20 20 20 20 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 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 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 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 39 40 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 38 21 25 38 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 -0.2077 179.8789 179.3939 -0.5195 0.412 -179.3192 -179.1592 1.1096 -177.6998 1.895 1.8596 -178.5456 -0.0851 179.9892 179.8279 -0.0978 0.183 -179.8278 -179.8907 0.0985 0.0144 -179.813 -179.9754 0.1972 179.8157 -0.1378 -0.1951 179.8514 -0.3269 179.403 179.4994 -0.7707 179.8911 -0.0084 0.0647 -179.8347 -179.0939 1.165 0.2707 -179.8427 -179.8285 0.058 179.7501 -0.1852 -0.1479 179.9167 -0.8446 179.4531 0.1012 179.7964 -179.787 -0.0918 -179.7505 0.08 0.1341 179.9647 179.6534 0.3263 -0.0542 -179.3814 -0.0322 179.8551 -179.8505 0.0368 179.9541 -0.1274 -0.2256 179.6929 0.1567 -179.6516 179.4494 -0.3589 112.7215 -119.1193 -2.9623 -66.5923 61.5669 177.7238 -0.1119 179.6975 -179.9989 -0.1895 66.6727 -173.1642 -53.0891 -61.8254 58.3377 178.4128 -178.2188 -58.0557 62.0194 173.3492 -66.6717 53.3368 -58.4953 61.4839 -178.5076 57.828 177.8071 -62.1843 -179.9855 0.0379 -0.0681 179.9553 0.1023 -179.9661 -179.8746 0.057 0.1907 -179.8197 -179.741 0.2486 -0.0001 179.9526 -179.9896 -0.0369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00310 0.00341 0.00509 0.00578 0.01193 0.01262 0.01404 0.01444 0.01495 0.01585 0.01706 0.01794 0.01838 0.01872 0.02038 0.02096 0.02162 0.02168 0.02258 0.02330 0.02382 0.02471 0.02528 0.02559 0.02630 0.02704 0.02743 0.03001 0.03959 0.04580 0.04806 0.04826 0.04939 0.05094 0.05387 0.05768 0.05956 0.11005 0.11454 0.11617 0.11766 0.11963 0.12225 0.12419 0.12511 0.12547 0.13034 0.13124 0.13877 0.15536 0.16238 0.17079 0.17216 0.17690 0.17936 0.18589 0.18854 0.19130 0.19530 0.19684 0.19743 0.19904 0.20104 0.20787 0.20950 0.21265 0.21801 0.22185 0.22247 0.24388 0.25304 0.27359 0.27951 0.28529 0.29597 0.31179 0.31241 0.31701 0.32453 0.34118 0.34647 0.35144 0.35320 0.35475 0.35654 0.35669 0.36066 0.36141 0.36149 0.36250 0.36361 0.36419 0.36482 0.36731 0.37016 0.37239 0.37422 0.38369 0.39184 0.40925 0.41163 0.41272 0.41947 0.43424 0.44679 0.45407 0.46065 0.46869 0.51001 0.51749 0.52177 0.52768 0.58612 1.68762 Angle between quadratic step and forces= 80.02 degrees. 1 2 0.00027040 0.00000007 0.00000002 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 D111 D112 D113 D114 D115 D116 2.69788 2.63000 2.91675 2.58346 2.04518 2.66829 2.04751 2.66121 2.70093 2.66153 2.69228 2.58928 2.67825 2.62948 2.56379 2.64510 2.65953 2.59528 2.67267 2.70183 2.65190 2.77581 2.59640 2.04679 2.04792 3.37200 3.32478 2.83036 2.82919 1.94678 2.05595 2.05905 2.05563 2.05781 2.05625 2.05559 2.04787 2.57397 2.04955 2.70180 2.69913 2.57258 2.04933 2.04834 2.02037 2.07300 2.18980 2.14919 2.06249 2.07151 2.09834 2.09932 2.08552 2.06782 2.15309 2.06227 2.09127 2.09044 2.10147 2.13936 2.06776 2.07606 2.07069 2.11696 2.09552 2.12348 2.06594 2.12134 2.09590 2.12857 2.05594 2.09867 2.06923 2.04826 2.16570 2.10198 2.04692 2.13422 2.10674 2.08640 2.09003 2.09385 2.09986 2.08947 2.18956 2.11119 1.98241 1.95945 1.97081 1.84276 1.95957 1.85933 1.86136 1.89777 1.89459 1.88914 1.92722 1.92405 1.93012 1.89221 1.90270 1.89103 1.92334 1.92943 1.92434 2.07301 2.11197 2.09821 2.09083 2.12466 2.06769 2.06462 2.06169 2.15688 2.11545 2.07289 2.09484 2.11954 2.06592 2.09772 -0.00362 3.13948 3.13101 -0.00907 0.00719 -3.12971 -3.12692 0.01937 -3.10145 0.03307 0.03246 -3.11621 -0.00149 3.14140 3.13859 -0.00171 0.00319 -3.13859 -3.13969 0.00172 0.00025 -3.13833 -3.14116 0.00344 3.13838 -0.00241 -0.00340 3.13900 -0.00571 3.13117 3.13286 -0.01345 3.13969 -0.00015 0.00113 -3.13871 -3.12578 0.02033 0.00473 -3.13885 -3.13860 0.00101 3.13723 -0.00323 -0.00258 3.14014 -0.01474 3.13205 0.00177 3.13804 -3.13788 -0.00160 -3.13724 0.00140 0.00234 3.14098 3.13554 0.00569 -0.00095 -3.13080 -0.00056 3.13906 -3.13898 0.00064 3.14079 -0.00222 -0.00394 3.13623 0.00273 -3.13551 3.13198 -0.00626 1.96736 -2.07902 -0.05170 -1.16225 1.07455 3.10187 -0.00195 3.13631 -3.14157 -0.00331 1.16366 -3.02229 -0.92658 -1.07906 1.01818 3.11389 -3.11050 -1.01326 1.08244 3.02551 -1.16364 0.93090 -1.02094 1.07310 -3.11555 1.00929 3.10332 -1.08532 -3.14134 0.00066 -0.00119 3.14081 0.00179 -3.14100 -3.13940 0.00099 0.00333 -3.13845 -3.13707 0.00434 -0.00000 3.14077 -3.14141 -0.00064 -0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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-0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00003 0.00004 0.00001 0.00005 0.00002 0.00002 -0.00006 -0.00002 0.00000 -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 -0.00014 -0.00005 -0.00017 -0.00008 0.00017 0.00012 0.00020 0.00016 0.00029 0.00017 0.00026 0.00013 0.00003 0.00004 -0.00006 -0.00004 0.00006 0.00012 0.00004 0.00010 -0.00003 0.00008 -0.00008 0.00003 -0.00010 -0.00008 -0.00005 -0.00002 -0.00009 -0.00004 -0.00020 -0.00016 -0.00010 0.00002 0.00001 0.00013 0.00031 0.00027 0.00003 0.00012 -0.00009 -0.00000 -0.00010 -0.00005 0.00002 0.00007 -0.00024 -0.00036 0.00008 0.00021 -0.00001 0.00012 -0.00004 -0.00002 0.00006 0.00007 -0.00008 -0.00032 -0.00020 -0.00044 -0.00016 -0.00002 -0.00018 -0.00003 -0.00002 0.00003 -0.00000 0.00004 0.00009 0.00006 0.00035 0.00032 0.00003 0.00002 0.00002 -0.00022 -0.00023 -0.00024 0.00009 0.00012 -0.00006 -0.00002 0.00021 0.00023 0.00018 0.00021 0.00023 0.00018 0.00020 0.00022 0.00017 -0.00011 -0.00014 -0.00012 -0.00009 -0.00012 -0.00010 -0.00008 -0.00011 -0.00009 -0.00004 -0.00001 0.00001 0.00004 -0.00001 -0.00007 0.00002 -0.00004 0.00003 0.00002 0.00009 0.00008 0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00004 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 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00003 0.00004 0.00001 0.00005 0.00002 0.00002 -0.00006 -0.00002 0.00000 -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 -0.00014 -0.00005 -0.00017 -0.00008 0.00017 0.00012 0.00020 0.00016 0.00029 0.00017 0.00026 0.00013 0.00003 0.00004 -0.00006 -0.00004 0.00006 0.00012 0.00004 0.00010 -0.00003 0.00008 -0.00008 0.00003 -0.00010 -0.00008 -0.00005 -0.00002 -0.00009 -0.00004 -0.00020 -0.00016 -0.00010 0.00002 0.00001 0.00013 0.00031 0.00027 0.00003 0.00012 -0.00009 -0.00000 -0.00010 -0.00005 0.00002 0.00007 -0.00024 -0.00036 0.00008 0.00021 -0.00001 0.00012 -0.00004 -0.00002 0.00006 0.00007 -0.00008 -0.00032 -0.00020 -0.00044 -0.00016 -0.00002 -0.00018 -0.00003 -0.00002 0.00003 -0.00000 0.00004 0.00009 0.00006 0.00035 0.00032 0.00003 0.00002 0.00002 -0.00022 -0.00023 -0.00024 0.00009 0.00012 -0.00006 -0.00002 0.00021 0.00023 0.00018 0.00021 0.00023 0.00018 0.00020 0.00022 0.00017 -0.00011 -0.00014 -0.00012 -0.00009 -0.00012 -0.00010 -0.00008 -0.00011 -0.00009 -0.00004 -0.00001 0.00001 0.00004 -0.00001 -0.00007 0.00002 -0.00004 0.00003 0.00002 0.00009 0.00008 0.00002 -0.00001 0.00002 -0.00000 2.69788 2.62999 2.91671 2.58347 2.04518 2.66829 2.04751 2.66121 2.70093 2.66153 2.69228 2.58928 2.67825 2.62947 2.56379 2.64510 2.65952 2.59527 2.67268 2.70183 2.65191 2.77584 2.59640 2.04679 2.04793 3.37200 3.32475 2.83034 2.82923 1.94679 2.05594 2.05905 2.05562 2.05782 2.05624 2.05557 2.04787 2.57397 2.04955 2.70180 2.69913 2.57259 2.04933 2.04834 2.02037 2.07302 2.18977 2.14918 2.06249 2.07151 2.09835 2.09931 2.08552 2.06782 2.15310 2.06227 2.09127 2.09044 2.10147 2.13936 2.06774 2.07607 2.07069 2.11697 2.09553 2.12345 2.06594 2.12134 2.09591 2.12859 2.05592 2.09867 2.06923 2.04826 2.16570 2.10198 2.04689 2.13425 2.10675 2.08641 2.09003 2.09384 2.09988 2.08947 2.18956 2.11119 1.98241 1.95949 1.97080 1.84273 1.95955 1.85934 1.86138 1.89779 1.89455 1.88908 1.92725 1.92409 1.93013 1.89226 1.90272 1.89105 1.92328 1.92941 1.92434 2.07300 2.11197 2.09822 2.09084 2.12466 2.06769 2.06462 2.06169 2.15688 2.11545 2.07289 2.09484 2.11954 2.06592 2.09772 -0.00376 3.13943 3.13084 -0.00915 0.00736 -3.12959 -3.12672 0.01952 -3.10115 0.03324 0.03271 -3.11608 -0.00146 3.14145 3.13853 -0.00175 0.00326 -3.13847 -3.13964 0.00182 0.00022 -3.13825 -3.14125 0.00347 3.13828 -0.00248 -0.00345 3.13897 -0.00579 3.13113 3.13265 -0.01361 3.13959 -0.00013 0.00114 -3.13858 -3.12547 0.02060 0.00475 -3.13873 -3.13869 0.00101 3.13713 -0.00328 -0.00256 3.14021 -0.01498 3.13169 0.00185 3.13825 -3.13788 -0.00148 -3.13728 0.00138 0.00240 3.14105 3.13547 0.00537 -0.00114 -3.13124 -0.00072 3.13905 -3.13916 0.00061 3.14077 -0.00220 -0.00394 3.13628 0.00283 -3.13545 3.13233 -0.00595 1.96739 -2.07900 -0.05169 -1.16247 1.07432 3.10163 -0.00187 3.13644 3.14155 -0.00333 1.16386 -3.02206 -0.92640 -1.07885 1.01841 3.11407 -3.11031 -1.01305 1.08261 3.02540 -1.16378 0.93078 -1.02102 1.07298 -3.11564 1.00921 3.10321 -1.08541 -3.14138 0.00065 -0.00118 3.14085 0.00177 -3.14107 -3.13939 0.00095 0.00336 -3.13842 -3.13698 0.00442 0.00002 3.14076 -3.14139 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001312 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.951065e-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 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 20 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 39 40 21 25 38 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4277 1.3917 1.5435 1.3671 1.0823 1.412 1.0835 1.4083 1.4293 1.4084 1.4247 1.3702 1.4173 1.3915 1.3567 1.3997 1.4074 1.3734 1.4143 1.4297 1.4033 1.4689 1.374 1.0831 1.0837 1.7844 1.7594 1.4978 1.4971 1.0302 1.088 1.0896 1.0878 1.0889 1.0881 1.0878 1.0837 1.3621 1.0846 1.4297 1.4283 1.3614 1.0845 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 14 14 14 21 21 25 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 20 20 20 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 39 40 40 21 25 38 25 38 38 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 37 115.7585 118.774 125.4662 123.1393 118.172 118.6886 120.2262 120.282 119.4917 118.4773 123.363 118.1596 119.821 119.7733 120.4054 122.5763 118.4737 118.9495 118.6421 121.2931 120.0647 121.6663 118.3698 121.5437 120.0865 121.9581 117.7964 120.2447 118.558 117.3565 124.0853 120.4344 117.2799 122.2821 120.7075 119.5422 119.7502 119.9686 120.3131 119.7181 125.4527 120.9622 113.584 112.2684 112.9191 105.5826 112.2753 106.5316 106.6482 108.7341 108.5523 108.2395 110.4216 110.2399 110.5876 108.4158 109.0167 108.3481 110.1991 110.5485 110.2565 118.7748 121.0068 120.2183 119.7958 121.734 118.4702 118.294 118.1261 123.5799 121.2064 118.768 120.0256 121.4409 118.3684 120.1907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 6 6 19 19 2 2 19 19 2 2 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 12 16 16 16 13 13 17 17 14 14 14 25 25 25 38 38 38 14 14 14 21 21 21 38 38 38 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 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 14 14 15 15 15 15 20 20 20 20 20 20 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 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 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 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 39 40 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 38 21 25 38 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 -0.2077 179.8789 179.3939 -0.5195 0.412 -179.3192 -179.1592 1.1096 -177.6998 1.895 1.8596 -178.5456 -0.0851 179.9892 179.8279 -0.0978 0.183 -179.8278 -179.8907 0.0985 0.0144 -179.813 -179.9754 0.1972 179.8157 -0.1378 -0.1951 179.8514 -0.3269 179.403 179.4994 -0.7707 179.8911 -0.0084 0.0647 -179.8347 -179.0939 1.165 0.2707 -179.8427 -179.8285 0.058 179.7501 -0.1852 -0.1479 179.9167 -0.8446 179.4531 0.1012 179.7964 -179.787 -0.0918 -179.7505 0.08 0.1341 179.9647 179.6534 0.3263 -0.0542 -179.3814 -0.0322 179.8551 -179.8505 0.0368 179.9541 -0.1274 -0.2256 179.6929 0.1567 -179.6516 179.4494 -0.3589 112.7215 -119.1193 -2.9623 -66.5923 61.5669 177.7238 -0.1119 179.6975 180.0011 -0.1895 66.6727 -173.1642 -53.0891 -61.8254 58.3377 178.4128 -178.2188 -58.0557 62.0194 173.3492 -66.6717 53.3368 -58.4953 61.4839 -178.5076 57.828 177.8071 -62.1843 -179.9855 0.0379 -0.0681 179.9553 0.1023 -179.9661 -179.8746 0.057 0.1907 -179.8197 -179.741 0.2486 -0.0001 179.9526 -179.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.427659 0.000000 2.457879 1.367109 0.000000 2.858505 2.409620 1.411998 0.000000 2.455884 2.772274 2.423457 1.408252 0.000000 1.391737 2.387905 2.781973 2.437109 1.408422 0.000000 2.160658 1.082261 2.112062 3.384269 3.854518 3.367802 0.000000 3.434950 2.129980 1.083496 2.161951 3.406556 3.865423 2.433046 0.000000 3.748982 4.196957 3.730649 2.450610 1.424694 2.458560 5.279201 4.607548 0.000000 2.373316 3.647670 4.152091 3.680168 2.393587 1.370186 4.524149 5.235549 2.792910 0.000000 4.207649 5.030938 4.867404 3.733744 2.444205 2.817018 6.086678 5.837160 1.417271 2.410428 0.000000 3.632513 4.769041 4.994245 4.173517 2.765343 2.381137 5.730823 6.055049 2.419326 1.356699 1.399729 0.000000 5.613329 6.416779 6.153685 4.914609 3.747897 4.223614 7.480325 7.066847 2.465012 3.685456 1.407362 2.432074 0.000000 4.707976 5.969439 6.320529 5.545887 4.137993 3.612278 6.861692 7.391816 3.683283 2.337637 2.404562 1.373366 2.797182 0.000000 6.364431 7.362519 7.289732 6.146401 4.868105 5.026580 8.385945 8.262276 3.739399 4.141156 2.425701 2.785341 1.414316 2.404860 0.000000 5.995319 7.177217 7.361373 6.406988 5.023697 4.789740 8.123615 8.402389 4.206030 3.631818 2.789260 2.409978 2.423358 1.403326 1.373955 0.000000 7.438285 8.405903 8.266745 7.066182 5.844686 6.090214 9.440140 9.208655 4.622325 5.224090 3.408224 3.868441 2.164266 3.387225 1.083115 2.130208 0.000000 6.870821 8.116048 8.379884 7.468048 6.075535 5.740737 9.022852 9.432654 5.289650 4.499111 3.872961 3.390312 3.404158 2.163083 2.130363 1.083712 2.448651 0.000000 1.543476 2.557717 3.840918 4.399645 3.904911 2.609984 2.711095 4.687453 5.068109 2.941108 5.222738 4.295074 6.578727 5.030114 7.072816 6.420445 8.154043 7.128206 0.000000 4.792299 6.187198 6.825089 6.316643 4.956345 4.046366 6.919151 7.907502 4.844176 2.681369 3.727632 2.427556 4.265250 1.468897 3.765084 2.515722 4.642734 2.751930 4.644917 0.000000 5.610919 6.990904 7.670242 7.201901 5.874018 4.962482 7.663852 8.736402 5.751520 3.667263 4.632309 3.438781 5.033372 2.463402 4.384178 3.127901 5.122697 3.068748 5.326452 1.497761 0.000000 6.567546 7.932525 8.518788 7.925024 6.558364 5.791072 8.657784 9.589405 6.223904 4.468279 4.970595 3.950680 5.070599 2.752914 4.158821 2.900989 4.700256 2.501693 6.374286 2.115104 1.087961 0.000000 5.880058 7.277747 8.112413 7.810700 6.538432 5.466405 7.824117 9.162425 6.592185 4.228373 5.556858 4.271387 6.061646 3.386504 5.433590 4.139468 6.167988 3.994940 5.305832 2.114003 1.089604 1.788340 0.000000 5.264388 6.567260 7.187391 6.718281 5.449783 4.610112 7.253716 8.226294 5.364064 3.452946 4.371057 3.289191 4.855611 2.638878 4.407723 3.360344 5.189175 3.523822 5.110975 2.108663 1.087792 1.784881 1.789999 0.000000 5.706393 7.095185 7.778468 7.304643 5.968446 5.056129 7.767601 8.848275 5.829891 3.753256 4.688310 3.495634 5.061258 2.472231 4.375782 3.098255 5.098206 2.997377 5.401735 1.497142 2.486904 2.731982 2.702125 3.411135 0.000000 5.966301 7.372949 8.209892 7.900943 6.619048 5.546943 7.920682 9.264165 6.657018 4.298828 5.600641 4.314023 6.082861 3.390900 5.425979 4.116598 6.147523 3.941245 5.376611 2.111232 2.700844 3.067057 2.457476 3.677515 1.088947 0.000000 6.654258 8.029987 8.622845 8.025850 6.650444 5.877722 8.754467 9.697981 6.304592 4.545161 5.031060 4.007606 5.106746 2.767832 4.157859 2.876354 4.680837 2.419179 6.440234 2.118273 2.733412 2.526771 3.065655 3.717348 1.088120 1.785516 0.000000 5.437910 6.756414 7.383968 6.905589 5.622835 4.781648 7.440722 8.428558 5.507040 3.608341 4.472347 3.390898 4.905126 2.654063 4.393719 3.313699 5.147893 3.417784 5.245704 2.109496 3.412191 3.715033 3.680411 4.204498 1.087770 1.789018 1.785174 0.000000 6.443885 7.002666 6.466996 5.098506 4.230799 5.071407 8.084897 7.238415 2.806495 4.834079 2.423661 3.715699 1.429747 4.225290 2.512163 3.755704 2.760244 4.638213 7.596090 5.692149 6.424521 6.422702 7.464470 6.170181 6.458112 7.491403 6.464925 6.229840 0.000000 7.506924 8.086237 7.536994 6.158110 5.314464 6.126932 9.168450 8.284487 3.890179 5.797362 3.404337 4.594251 2.170303 4.872874 2.752946 4.117989 2.557588 4.822677 8.619385 6.331995 6.977606 6.817076 8.043998 6.775395 6.995457 8.058077 6.843723 6.806713 1.083687 0.000000 6.157942 6.445552 5.686638 4.275866 3.744810 4.879666 7.512995 6.321450 2.422029 5.019022 2.779356 4.178934 2.430196 5.024857 3.744312 4.852827 4.113200 5.823038 7.487940 6.442622 7.235234 7.392076 8.228437 6.875021 7.290882 8.274714 7.455350 6.974734 1.362084 2.124959 0.000000 7.066350 7.209838 6.309676 4.909138 4.616260 5.843964 8.252195 6.807410 3.396939 6.076316 3.863905 5.263420 3.413351 6.087487 4.629278 5.825672 4.820879 6.748182 8.451519 7.516118 8.283951 8.400336 9.289541 7.903637 8.339195 9.336212 8.463683 8.002179 2.121258 2.446442 1.084577 0.000000 4.909689 5.062773 4.258369 2.846931 2.454647 3.736187 6.118878 4.902413 1.391458 4.184353 2.433258 3.695786 2.850624 4.836751 4.263731 5.070242 4.916775 6.131710 6.326783 6.112907 6.973853 7.338143 7.872567 6.552983 7.049666 7.936369 7.418840 6.690248 2.438848 3.421379 1.429728 2.167677 0.000000 5.099849 4.843670 3.739208 2.434328 2.805117 4.213539 5.803972 4.097131 2.418692 5.021699 3.725717 4.837238 4.278342 6.086763 5.690588 6.451194 6.334748 7.523081 6.623678 7.258988 8.123734 8.584852 8.955504 7.638540 8.213231 9.032893 8.678113 7.800399 3.759789 4.640827 2.518570 2.746953 1.428319 0.000000 4.286757 3.737758 2.501250 1.429268 2.434287 3.729130 4.609688 2.742891 2.790328 4.827651 4.207538 5.018105 5.094647 6.368015 6.460583 6.995449 7.240830 8.078811 5.828625 7.340538 8.216991 8.829511 8.928237 7.705570 8.317759 9.016705 8.931380 7.888302 4.869488 5.836384 3.755098 4.100886 2.430700 1.361353 0.000000 6.161123 5.813605 4.621119 3.417383 3.889571 5.297992 6.723923 4.799587 3.396292 6.079437 4.597323 5.804017 4.912980 6.995742 6.318033 7.220009 6.826846 8.269049 7.692072 8.231438 9.074756 9.472911 9.942986 8.579383 9.162558 10.019450 9.565800 8.737309 4.107101 4.808744 2.751548 2.534063 2.169577 1.084460 2.122925 0.000000 4.920995 4.088645 2.730139 2.165625 3.409657 4.597220 4.777990 2.524383 3.874256 5.788257 5.291444 6.072563 6.155421 7.431015 7.532053 8.079102 8.289546 9.162368 6.429553 8.358911 9.223021 9.867660 9.897166 8.685120 9.328935 9.991420 9.974680 8.876422 5.838464 6.756538 4.639396 4.806436 3.415153 2.124223 1.083937 2.449094 0.000000 3.910820 5.330788 6.094222 5.758492 4.477662 3.368872 5.993130 7.165917 4.658367 2.087554 3.785510 2.386724 4.625054 2.007971 4.412313 3.312209 5.383876 3.721069 3.631607 1.030190 2.045158 2.941431 2.352041 2.372346 2.046086 2.349348 2.944597 2.376152 6.008900 6.775800 6.564752 7.649317 6.012244 7.013618 6.909630 8.040835 7.875569 0.000000 2.959956 4.240097 5.414027 5.674242 4.808471 3.401339 4.494505 6.351565 5.631727 2.930483 5.319268 4.068051 6.499414 4.304452 6.630133 5.686735 7.666872 6.171004 1.784386 3.459350 4.029922 5.080704 3.788484 4.075914 4.033043 3.787942 5.083601 4.083865 7.735369 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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= 5.29D-14 1.00D-09 XBig12= 2.30D+02 7.24D+00. AX will form 39 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.29D-14 1.00D-09 XBig12= 2.39D+01 7.35D-01. 120 vectors produced by pass 2 Test12= 5.29D-14 1.00D-09 XBig12= 7.49D-01 1.29D-01. 120 vectors produced by pass 3 Test12= 5.29D-14 1.00D-09 XBig12= 9.06D-03 9.48D-03. 120 vectors produced by pass 4 Test12= 5.29D-14 1.00D-09 XBig12= 8.95D-05 8.30D-04. 120 vectors produced by pass 5 Test12= 5.29D-14 1.00D-09 XBig12= 8.30D-07 6.82D-05. 120 vectors produced by pass 6 Test12= 5.29D-14 1.00D-09 XBig12= 6.60D-09 7.81D-06. 69 vectors produced by pass 7 Test12= 5.29D-14 1.00D-09 XBig12= 4.30D-11 5.27D-07. 4 vectors produced by pass 8 Test12= 5.29D-14 1.00D-09 XBig12= 2.92D-13 3.22D-08. 3 vectors produced by pass 9 Test12= 5.29D-14 1.00D-09 XBig12= 1.91D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 916 with 123 vectors. Isotropic polarizability for W= 0.000000 340.13 Bohr**3. 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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 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0.23970 0.23290 0.16317 0.75989 0.53363 0.52968 0.41993 0.46261 0.23888 0.14620 0.34779 0.04179 0.07158 0.06332 0.03071 0.00380 0.00536 0.01003 0.02189 0.01708 1.10441 0.88466 0.23343 0.23609 0.16934 0.75601 0.52715 0.52952 0.43399 0.45308 0.12887 0.23857 0.35993 0.12622 -0.02062 0.13646 0.02015 0.00381 0.00962 0.00439 0.02287 0.01602 0.27068 0.49073 0.01897 -0.02553 0.01378 0.00556 0.00538 0.27065 0.49099 0.02046 -0.02448 0.00443 0.01480 0.00564 0.25826 0.36972 0.01752 0.17289 0.01250 0.02276 0.00661 0.77752 1.18743 0.89462 1.08798 0.98794 1.07085 -0.14682 -0.07075 -0.07735 -0.10017 1.54131 1.54677 1.54263 0.42998 0.41975 0.42775 0.39089 0.33625 0.37403 1.04811 0.86361 1.02938 0.52317 0.28797 0.54288 0.00268 0.00048 0.00263 0.00639 0.00546 0.77753 1.18741 0.89479 1.08788 0.99095 1.07946 -0.06937 -0.03431 -0.07738 -0.08058 1.54447 1.54356 1.54285 0.42409 0.42573 0.42739 0.35910 0.36892 0.37120 0.94219 0.96673 1.02632 0.36040 0.38340 0.51201 0.00299 0.00212 0.00155 0.00348 0.00942 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 -0.234745 -0.014127 -0.289336 0.182088 0.085675 -0.014161 0.198205 0.233626 0.040765 0.012321 0.170104 -0.337155 0.572082 -0.056591 -0.466810 -0.535623 0.231300 0.229086 0.077729 0.150395 -0.364048 0.254820 0.238975 0.256446 -0.328959 0.241984 0.243587 0.262188 -0.439692 0.217735 -0.241585 0.227675 0.228984 -0.329039 -0.373948 0.220427 0.217511 0.139736 0.066658 0.025721 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 -0.234745 0.184078 -0.055710 0.182088 0.085675 -0.014161 0.040765 0.012321 0.170104 -0.337155 0.572082 -0.056591 -0.235510 -0.306538 0.077729 0.290131 0.386192 0.418800 -0.221957 -0.013911 0.228984 -0.108612 -0.156436 0.066658 0.025721 1.00000 439.458 12.510 424.437 0.249 -7.277 156.502 397.719 5.805 394.583 0.161 -6.193 179.396 -15.6715 -7.4722 -0.0009 0.0013 0.0019 10.2437 30.5861 60.1661 74.0604 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 30.0917 59.1880 73.8696 93.4973 120.0987 133.8001 139.1940 176.8621 198.5440 215.8053 223.8079 243.1206 248.7518 274.6637 284.4090 300.1098 302.9950 358.6112 377.8602 407.0360 414.8080 419.8854 434.6634 466.5887 477.6882 491.7601 496.6378 517.9749 519.8777 579.7523 587.6317 594.2895 605.3493 636.3458 638.8096 667.0202 668.1004 693.6008 719.3654 730.5678 778.2628 780.4472 786.5734 810.2448 823.1394 836.5050 859.8848 867.6886 888.4800 901.0542 933.6307 944.1455 1000.0809 1010.9520 1016.3878 1016.9839 1022.1696 1030.1592 1055.9098 1096.9884 1136.4560 1157.4343 1180.3552 1186.3086 1188.2870 1201.0513 1214.5037 1225.1076 1240.0835 1257.3878 1259.7462 1273.7570 1286.6167 1311.8757 1331.0585 1388.8938 1397.7978 1411.8077 1453.9754 1462.6477 1465.9318 1467.6566 1469.6140 1473.6519 1493.0548 1496.7219 1500.5774 1504.5536 1513.4387 1529.6501 1546.5990 1560.9433 1563.5863 1583.0803 1654.6649 1675.6528 1684.8667 1696.7256 1724.5165 3079.3868 3090.2319 3181.3738 3193.0500 3198.5991 3200.5283 3200.9588 3204.4378 3208.3521 3212.3007 3215.9705 3217.4381 3225.3688 3227.6844 3408.7481 10.8700 7.8750 6.0512 4.9471 3.8475 3.1187 13.4773 4.5349 4.0647 13.7636 5.3821 6.3766 5.7039 1.1027 3.5162 4.5922 4.6959 5.0851 1.6304 3.5584 5.6970 5.2859 5.7436 4.6274 4.6235 3.0868 4.4810 4.2514 5.0319 5.3587 6.3921 3.9321 7.1645 4.9208 7.1268 3.8174 7.1609 3.9062 4.1407 6.1527 3.6177 6.9714 8.5363 1.5294 6.8744 1.4507 5.2510 1.5888 1.6181 9.8598 6.3831 4.1965 1.3170 1.3079 1.8920 2.2225 1.3289 2.2872 3.8789 1.1975 3.8836 2.1101 1.5184 1.7089 1.4998 1.7438 2.9990 1.6823 2.1518 1.7941 1.7051 1.7542 1.9738 2.5729 2.9553 4.3200 6.0036 4.7472 1.1240 2.0625 3.4871 1.4708 3.3799 2.6965 2.7311 1.1246 1.4729 1.3742 1.0812 1.5233 2.1966 2.1675 1.1824 3.8778 9.4343 6.3837 6.7855 7.8497 8.1721 1.0331 1.0318 1.1081 1.1087 1.0886 1.1089 1.0878 1.1088 1.0895 1.0885 1.0968 1.0969 1.0965 1.0951 1.0740 0.0058 0.0163 0.0195 0.0255 0.0327 0.0329 0.1538 0.0836 0.0944 0.3777 0.1588 0.2221 0.2079 0.0490 0.1676 0.2437 0.2540 0.3853 0.1372 0.3474 0.5776 0.5491 0.6394 0.5935 0.6216 0.4398 0.6512 0.6720 0.8013 1.0612 1.3005 0.8182 1.5468 1.1740 1.7135 1.0007 1.8832 1.1072 1.2625 1.9348 1.2910 2.5018 3.1117 0.5916 2.7443 0.5981 2.2875 0.7048 0.7526 4.7165 3.2782 2.2040 0.7761 0.7875 1.1516 1.3543 0.8181 1.4301 2.5480 0.8490 2.9552 1.6655 1.2464 1.4170 1.2478 1.4820 2.6063 1.4876 1.9497 1.6713 1.5943 1.6769 1.9251 2.6089 3.0850 4.9098 6.9112 5.5749 1.4000 2.5998 4.4151 1.8666 4.3010 3.4502 3.5871 1.4843 1.9540 1.8328 1.4592 2.1001 3.0957 3.1116 1.7031 5.7259 15.2187 10.5607 11.3491 13.3146 14.3192 5.7721 5.8054 6.6077 6.6598 6.5617 6.6926 6.5669 6.7082 6.6077 6.6180 6.6834 6.6903 6.7210 6.7219 7.3526 0.5965 2.5094 3.1778 0.6972 0.1598 3.1524 2.4381 7.5298 1.8385 3.4398 1.4017 1.0560 1.0838 0.5664 1.7901 0.4419 0.0271 1.2857 1.4084 2.3699 0.5312 4.4986 4.8159 0.7106 3.5113 8.5889 1.5037 0.0989 4.9467 1.6904 18.7197 57.8862 10.6735 3.4679 9.4525 0.1029 0.1833 5.8712 6.5530 4.7979 0.4095 41.9164 2.1352 0.1209 51.6329 5.7262 14.3237 1.0180 124.4449 281.0615 177.5117 42.3851 2.1251 0.1502 32.6420 41.4263 0.0484 20.7641 113.7807 1.3479 79.7958 89.1127 68.0618 15.0577 2.7967 23.7252 181.1301 12.4104 120.5637 0.0033 137.4667 14.4796 60.9263 79.4106 166.7274 24.8528 376.0929 53.6474 0.6113 27.8537 0.7922 23.8256 59.2832 20.0676 33.7145 5.7703 9.2354 16.8338 16.0210 11.2196 24.7022 90.1457 41.8630 12.2345 134.7642 95.0079 45.1935 202.0301 78.7303 1.5535 4.3560 0.0776 1.9855 3.0479 0.3653 0.1460 4.2246 2.3155 2.1039 14.5104 8.5259 1.7966 4.9924 337.1113 0.00 -0.00 -0.07 0.00 -0.00 -0.11 0.00 -0.00 -0.16 0.00 -0.00 -0.14 0.00 -0.00 -0.08 0.00 -0.00 -0.07 -0.00 -0.00 -0.11 0.00 -0.01 -0.21 0.00 -0.00 -0.01 -0.00 -0.00 -0.05 0.00 0.00 0.05 -0.00 -0.00 0.02 0.00 0.00 0.14 -0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 0.12 0.00 0.01 0.25 0.00 0.00 0.14 0.00 0.00 0.02 -0.00 -0.00 -0.07 -0.13 -0.01 -0.11 -0.12 -0.01 -0.04 -0.12 0.01 -0.23 -0.23 -0.02 -0.08 0.11 -0.01 -0.11 0.11 -0.01 -0.22 0.10 -0.00 -0.06 0.19 -0.00 -0.08 0.00 0.00 0.16 0.00 0.01 0.23 0.00 0.00 0.09 0.00 0.00 0.11 0.00 -0.00 -0.01 0.00 -0.00 -0.09 0.00 -0.00 -0.15 0.00 -0.00 -0.09 0.00 -0.01 -0.21 -0.00 -0.00 -0.12 0.00 -0.01 -0.22 0.00 0.02 0.39 0.00 -0.00 0.14 0.00 -0.00 0.06 0.00 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