Gaussian 16 GINC-IRENE5250 PENASFRA cl_biphenylene AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 263.8735 0 1 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,31,32,20;29;30/E:(1,2)(16,17);;/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;;/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHH0H0ClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;;;s19;s19;/rC:.8531,.6024,-.0236;.935,2.0104,.0222;-.5828,2.0899,.0308;-.6373,.6784,-.0275;-1.7202,2.8463,.061;-1.7995,-.0273,-.0661;-2.9413,2.1231,.0315;-1.7207,3.9286,.1028;-2.9891,.7417,-.0276;-3.8748,2.6739,.0544;-3.9541,.2473,-.0486;2.1465,2.645,.0214;2.2644,3.7217,.0497;3.2763,1.7904,-.027;4.265,2.2363,-.0339;3.1686,.4083,-.0691;1.9131,-.2582,-.0654;4.0789,-.181,-.1085;1.6993,-1.831,-.0535;-1.7562,-1.4694,-.1233;-1.991,-2.0889,1.1894;-3.018,-1.9185,1.5331;-1.8097,-3.162,1.1097;-1.2909,-1.6692,1.9109;-2.5993,-2.0465,-1.1748;-2.3721,-3.1111,-1.2577;-3.6669,-1.9312,-.9588;-2.37,-1.5611,-2.124;-.3537,-1.8115,-.5395;.4332,-2.011,-.8854;1.2249,-2.61,1.579;2.8455,-2.8929,-1.0809; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_biphenylene.log nprocshared=128 mem=30GB chk=cl_biphenylene.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=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_biphenylene Add virtual bond connecting atoms H30 and H29 Dist= 1.67D+00. Add virtual bond connecting atoms H29 and N20 Dist= 2.84D+00. Add virtual bond connecting atoms H30 and B19 Dist= 2.88D+00. The following ModRedundant input section has been read: B 19 30 F B 29 30 F B 20 29 F 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4111 1.4923 1.366 1.5199 1.3677 1.4138 1.3663 1.3602 1.4194 1.0831 1.4171 1.4439 1.3834 1.0842 1.0845 1.0834 1.4174 1.0846 1.3869 1.4215 1.0851 1.5873 1.5257 1.87 1.87 1.4704 1.4662 1.5024 1.0963 1.0913 1.0895 1.0917 1.0953 1.0905 0.8825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen 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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 30 31 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.4171 125.7688 143.8032 89.6801 120.9581 149.3517 89.1993 149.3651 121.4347 90.6994 145.7895 123.5106 115.6965 123.6707 120.6327 115.7816 119.5797 124.6329 122.6419 118.7782 118.5798 120.9306 119.9325 119.1364 123.8801 115.2338 120.8853 118.6132 122.6818 118.7048 122.3931 118.5006 119.1061 112.9629 121.2975 125.7007 102.9805 116.9665 118.4243 102.4962 98.1684 113.4874 112.3756 113.8448 105.4515 112.4945 107.486 104.3864 111.3484 108.8172 109.0418 109.3524 109.5454 108.6896 108.5782 112.1873 109.1573 108.6915 108.9159 109.2553 119.9737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 20 20 29 29 30 30 1 1 -1 -2 182.227 estimate D2E/DX2|estimate D2E/DX2 186.7135 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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 19 0.4706 -178.7036 179.5157 0.3415 -0.506 179.1841 -179.1939 0.4961 -0.455 177.3999 177.9279 -4.2173 -0.4968 179.9255 178.114 -1.4637 179.6366 -0.0471 1.2566 -178.4271 0.4698 -179.3212 -179.7824 0.4266 179.5706 -0.3105 0.0655 -179.8156 179.6089 0.4462 -0.7628 -179.9255 -0.164 179.9449 179.7209 -0.1701 0.6454 -179.6166 179.7604 -0.5015 100.1517 -130.4793 -16.6506 -78.932 50.437 164.2657 -0.2009 -179.9411 179.6903 -0.0498 179.7712 -0.0704 0.0772 -179.7644 -0.0746 179.7893 -179.916 -0.0521 0.3179 -177.4248 -179.5452 2.7121 36.461 -75.0338 143.3524 -145.9714 102.5337 -39.0801 -75.3683 46.4845 162.8575 67.1605 -172.2377 -53.8299 -62.9041 57.6977 176.1055 -177.26 -56.6581 61.7496 170.226 -69.628 51.6177 -60.465 59.681 -179.0732 55.7642 175.9102 -62.8441 70.5976 -50.6611 -170.1521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00298 0.00726 0.00812 0.00840 0.01270 0.01456 0.01614 0.01696 0.01808 0.01922 0.01983 0.02009 0.02042 0.02084 0.02104 0.02135 0.02231 0.02277 0.02442 0.02853 0.03467 0.03809 0.05218 0.05868 0.05896 0.06129 0.06189 0.06333 0.07962 0.08929 0.12442 0.14828 0.15614 0.15967 0.15983 0.15999 0.16000 0.16000 0.16000 0.16001 0.16008 0.16013 0.16037 0.16157 0.16408 0.17009 0.18146 0.19071 0.21778 0.22151 0.22185 0.23569 0.23612 0.24400 0.24939 0.25152 0.25477 0.28384 0.31206 0.34099 0.34210 0.34613 0.34666 0.34755 0.34861 0.34914 0.35385 0.35447 0.35464 0.35491 0.35581 0.35623 0.35881 0.36349 0.38791 0.39004 0.40374 0.40577 0.42119 0.43042 0.46367 0.46995 0.48193 0.49582 0.50467 0.51180 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -3.09484502e-07 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 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 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 2.66798 2.82145 2.58314 2.86835 2.58321 2.67349 2.58069 2.56899 2.68293 2.04665 2.67815 2.73149 2.61248 2.04868 2.04959 2.04715 2.67801 2.04935 2.61855 2.68718 2.05053 2.98830 2.88308 3.46275 3.44158 2.78046 2.77588 2.83915 2.07097 2.06165 2.05812 2.06265 2.06897 2.06033 1.66760 1.57721 2.18990 2.51606 1.56623 2.11528 2.60167 1.55778 2.60371 2.12166 1.58190 2.55085 2.15040 2.02018 2.15754 2.10546 2.02502 2.09338 2.16476 2.13895 2.07372 2.07052 2.11010 2.09206 2.08102 2.16196 2.01011 2.11112 2.07152 2.14087 2.07080 2.13732 2.06980 2.07606 1.97283 2.13150 2.17750 1.82035 2.01580 2.04861 1.81597 1.71540 1.99050 1.96601 1.97602 1.83845 1.95975 1.91036 1.80042 1.93871 1.89947 1.90342 1.90792 1.91289 1.90101 1.89605 1.95048 1.90423 1.90113 1.90347 1.90795 2.12584 3.23311 3.32292 0.00760 -3.13704 -3.13022 0.00832 -0.00816 -3.14031 3.12819 -0.00396 -0.01233 3.07586 3.13570 -0.05930 -0.00802 3.12232 3.13865 -0.01420 3.14110 0.00119 -0.00643 3.13684 0.00759 -3.14029 -3.12724 0.00807 -3.12923 0.01172 -0.00084 3.14010 3.11860 -0.01572 -0.01172 3.13715 -0.00174 3.14110 3.14048 0.00014 0.00888 -3.13529 -3.14032 -0.00130 1.89212 -2.14378 -0.18918 -1.24158 1.00570 2.96030 -0.00239 -3.14142 3.13796 -0.00108 3.13691 -0.00526 -0.00305 3.13797 0.00060 3.14029 -3.14156 -0.00188 0.00782 -3.07872 -3.13186 0.06479 0.56394 -1.41735 2.43884 -2.63748 1.66442 -0.76257 -1.20286 0.91677 2.96659 1.18459 -2.99725 -0.92550 -1.07111 1.03023 3.10199 -3.05960 -0.95826 1.11349 2.98719 -1.19799 0.91398 -1.04551 1.05250 -3.11871 1.00945 3.10746 -1.06375 1.09068 -1.06868 -3.14057 -0.00013 -0.00085 -0.00068 0.00017 -0.00001 -0.00014 -0.00000 -0.00072 0.00015 -0.00000 0.00000 0.00002 0.00014 0.00000 0.00000 -0.00000 0.00014 0.00000 0.00014 0.00001 0.00000 0.00005 -0.01184 0.00002 -0.00001 -0.00002 0.00000 -0.00692 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00553 0.00019 0.00048 -0.00066 -0.00019 -0.00019 0.00038 -0.00020 0.00038 -0.00018 0.00020 -0.00065 0.00044 -0.00010 0.00005 0.00005 -0.00007 -0.00046 0.00053 0.00003 -0.00001 -0.00001 -0.00011 0.00006 0.00006 0.00005 -0.00010 0.00005 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0.00009 0.00008 0.00007 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00009 0.00001 0.00004 -0.00001 -0.00003 -0.00000 -0.00001 -0.00025 -0.00008 0.00032 0.00001 -0.00011 0.00002 -0.00010 -0.00001 0.00054 -0.00002 0.00052 0.00004 0.00031 0.00006 0.00033 -0.00001 -0.00038 0.00019 -0.00018 -0.00002 0.00005 -0.00025 -0.00018 0.00001 -0.00035 0.00023 -0.00013 0.00037 0.00041 -0.00006 -0.00002 -0.00039 -0.00041 0.00026 0.00024 0.00012 0.00007 0.00008 0.00002 -0.00020 -0.00002 -0.00018 -0.00000 -0.00029 -0.00017 -0.00020 -0.00031 -0.00019 -0.00022 0.00001 -0.00016 0.00007 -0.00011 -0.00003 0.00005 0.00004 0.00012 -0.00011 -0.00004 -0.00003 0.00004 0.00006 -0.00021 -0.00001 -0.00028 -0.00026 -0.00018 -0.00025 0.00004 0.00012 0.00005 -0.00077 -0.00092 -0.00058 -0.00021 -0.00019 -0.00028 -0.00032 -0.00029 -0.00039 -0.00050 -0.00048 -0.00057 0.00011 0.00011 0.00012 0.00017 0.00017 0.00018 0.00035 0.00034 0.00035 0.00116 0.00131 0.00111 2.66798 2.82149 2.58314 2.86833 2.58321 2.67350 2.58068 2.56900 2.68293 2.04665 2.67815 2.73148 2.61248 2.04868 2.04959 2.04715 2.67803 2.04935 2.61855 2.68718 2.05053 2.98842 2.88308 3.46276 3.44147 2.78039 2.77588 2.83915 2.07097 2.06165 2.05812 2.06265 2.06897 2.06033 1.66760 1.57721 2.18994 2.51603 1.56624 2.11526 2.60168 1.55779 2.60365 2.12170 1.58188 2.55092 2.15035 2.02018 2.15752 2.10548 2.02504 2.09338 2.16474 2.13893 2.07374 2.07052 2.11011 2.09205 2.08102 2.16197 2.01010 2.11111 2.07152 2.14087 2.07079 2.13733 2.06977 2.07608 1.97281 2.13140 2.17764 1.82014 2.01572 2.04844 1.81604 1.71558 1.99073 1.96596 1.97607 1.83820 1.95984 1.91044 1.80049 1.93873 1.89948 1.90343 1.90792 1.91293 1.90092 1.89605 1.95053 1.90422 1.90110 1.90347 1.90794 2.12560 3.23303 3.32324 0.00761 -3.13715 -3.13021 0.00822 -0.00816 -3.13978 3.12818 -0.00344 -0.01229 3.07618 3.13575 -0.05897 -0.00803 3.12194 3.13884 -0.01438 3.14108 0.00124 -0.00668 3.13667 0.00759 -3.14064 -3.12701 0.00794 -3.12886 0.01213 -0.00091 3.14008 3.11821 -0.01613 -0.01146 3.13739 -0.00162 3.14117 3.14056 0.00016 0.00868 -3.13531 -3.14050 -0.00131 1.89183 -2.14395 -0.18939 -1.24189 1.00551 2.96008 -0.00238 -3.14159 3.13802 -0.00119 3.13688 -0.00521 -0.00302 3.13808 0.00049 3.14025 3.14159 -0.00183 0.00789 -3.07893 -3.13187 0.06450 0.56367 -1.41753 2.43859 -2.63744 1.66454 -0.76252 -1.20362 0.91585 2.96601 1.18438 -2.99744 -0.92578 -1.07143 1.02994 3.10160 -3.06010 -0.95874 1.11292 2.98730 -1.19788 0.91410 -1.04534 1.05266 -3.11853 1.00980 3.10780 -1.06340 1.09184 -1.06737 -3.13946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001657 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.924043e-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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4118 1.493 1.3669 1.5179 1.367 1.4148 1.3656 1.3595 1.4197 1.083 1.4172 1.4454 1.3825 1.0841 1.0846 1.0833 1.4171 1.0845 1.3857 1.422 1.0851 1.5813 1.5257 1.8324 1.8212 1.4714 1.4689 1.5024 1.0959 1.091 1.0891 1.0915 1.0949 1.0903 0.8825 -DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0118|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0069|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0055 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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 30 31 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.3676 125.4722 144.1596 89.7386 121.1965 149.0645 89.254 149.1815 121.5623 90.6364 146.1531 123.2088 115.7479 123.6179 120.6342 116.0253 119.9418 124.0315 122.5528 118.8153 118.6318 120.8998 119.8661 119.2339 123.8712 115.1706 120.9582 118.6894 122.6626 118.648 122.4595 118.5911 118.9494 113.035 122.1258 124.7616 104.2982 115.4969 117.3766 104.0474 98.2855 114.0472 112.644 113.2174 105.3355 112.2857 109.4558 103.1564 111.0798 108.8318 109.0577 109.3156 109.6008 108.9197 108.6355 111.7545 109.1046 108.9266 109.061 109.3175 121.8019 -DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0011 A62 20 29 30 1 -1 185.2438 -DE/DX|=|0.0004 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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 0.4357 -179.7392 -179.3485 0.4766 -0.4674 -179.9267 179.2324 -0.2269 -0.7065 176.234 179.6622 -3.3974 -0.4598 178.8955 179.8312 -0.8135 179.9717 0.0681 -0.3685 179.728 0.4348 -179.9252 -179.1776 0.4625 -179.2916 0.6713 -0.0482 179.9147 178.6824 -0.9008 -0.6714 179.7454 -0.0995 179.972 179.9364 0.0079 0.5089 -179.6388 -179.9269 -0.0746 108.4108 -122.8297 -10.8395 -71.1373 57.6223 169.6125 -0.1371 -179.9903 179.7916 -0.0616 179.7316 -0.3012 -0.175 179.7922 0.0346 179.9253 180.0018 -0.1075 0.4483 -176.3977 -179.4421 3.712 32.3112 -81.2081 139.7354 -151.1165 95.3642 -43.6922 -68.9186 52.5268 169.9732 67.8721 -171.7298 -53.0272 -61.37 59.0281 177.7307 -175.3023 -54.9042 63.7984 171.1532 -68.64 52.3673 -59.9032 60.3036 -178.6891 57.8373 178.0441 -60.9486 62.4912 -61.2311 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0004 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 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 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 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 17 No pseudopotential on this center. 32 17 No pseudopotential on this center. 32 32 32 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 0 263.8735 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0.00565 0.00964 0.01738 0.02131 0.27087 0.49436 0.02379 -0.02708 0.00415 0.01502 0.00583 1.10440 0.88471 0.22837 0.23658 0.17313 0.75271 0.51882 0.52981 0.44034 0.46949 0.23288 0.15925 0.37735 0.22986 0.12086 -0.03136 0.03520 0.00396 0.00559 0.00968 0.01519 0.02159 0.27206 0.49144 0.01684 -0.04907 0.01186 0.00683 0.00591 0.27162 0.48986 0.03592 -0.03025 0.01270 0.00637 0.00612 1.10441 0.88469 0.23453 0.23361 0.16925 0.75367 0.53352 0.52284 0.43542 0.49614 0.16852 0.25015 0.35959 0.04639 0.09175 0.13074 0.04474 0.00377 0.01102 0.00434 0.02259 0.01756 0.27112 0.49463 0.02475 -0.03619 0.00434 0.01480 0.00583 1.10444 0.88474 0.22932 0.23678 0.16797 0.75578 0.52227 0.52978 0.43072 0.44568 0.22884 0.16918 0.37057 0.17817 0.02489 0.00638 0.00590 0.00378 0.00480 0.00980 0.01827 0.02061 0.27229 0.49264 0.02243 -0.04953 0.01275 0.00585 0.00590 1.10446 0.88471 0.22986 0.23594 0.16611 0.75682 0.52468 0.52964 0.42523 0.47589 0.24781 0.16868 0.36338 -0.11432 -0.03175 0.07956 0.02546 0.00378 0.00571 0.00879 0.01789 0.02248 1.10442 0.88471 0.22977 0.24117 0.16431 0.75511 0.52974 0.55190 0.42488 0.43324 0.18583 0.19614 0.35599 -0.28818 -0.50040 0.04464 -0.05037 0.00354 0.01030 0.00648 0.01888 0.01893 0.27231 0.48582 0.03566 -0.05320 0.01153 0.00735 0.00569 1.13307 0.85482 0.09169 0.18580 0.12320 0.65279 0.28124 0.44666 0.36789 0.29864 0.21416 0.16757 0.07772 0.33141 0.16378 0.17583 0.09923 0.04201 0.03553 0.04501 0.03908 0.02436 1.09545 0.89589 0.30237 0.23930 0.23823 0.84661 0.66736 0.56708 0.56636 0.77071 0.57941 0.34239 0.35351 -0.41912 -0.05251 -0.06291 -0.07609 0.00825 0.00709 0.00827 0.00737 0.00436 1.10438 0.88485 0.22366 0.22049 0.19202 0.73976 0.52975 0.52272 0.47061 0.50047 0.32083 0.31414 0.19541 0.09852 0.01733 0.03204 -0.04313 0.01493 0.01441 0.01158 0.01557 0.00431 0.27187 0.47622 0.03914 0.00938 0.01262 0.00459 0.00387 0.27204 0.47432 0.02544 -0.00869 0.00503 0.01302 0.00331 0.27176 0.46918 0.01128 0.02806 0.00766 0.00550 0.00850 1.10436 0.88487 0.21453 0.22249 0.20006 0.73725 0.51242 0.52637 0.48460 0.50893 0.28548 0.32543 0.22685 0.07318 -0.00993 0.02974 -0.04131 0.01541 0.01215 0.01076 0.01754 0.00500 0.27183 0.47425 0.03069 0.00125 0.00464 0.01294 0.00373 0.27203 0.47438 0.04381 0.00937 0.01287 0.00475 0.00370 0.27161 0.47527 0.01160 -0.00527 0.00509 0.00608 0.01016 0.20204 0.39456 0.19888 -0.10104 0.03521 0.00313 0.00420 0.26417 0.57275 0.15764 -0.00607 0.00959 0.00223 0.00455 0.77752 1.18744 0.89440 1.08854 0.98773 1.05682 -0.11646 -0.10285 -0.06001 -0.05649 1.54196 1.54218 1.54665 0.42885 0.42842 0.42005 0.38343 0.38148 0.33649 1.03398 1.02355 0.87790 0.56383 0.51769 0.29753 0.00677 0.00253 0.00498 0.00070 0.00047 0.77752 1.18744 0.89436 1.08867 0.98793 1.06228 -0.12419 -0.10218 -0.05214 -0.06021 1.54412 1.54307 1.54366 0.42486 0.42676 0.42571 0.36111 0.37273 0.36596 0.96600 0.99403 0.98050 0.44331 0.47797 0.43483 0.00198 0.00432 0.00378 0.00218 0.00381 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H Cl Cl 0.426448 0.205528 -0.093977 -0.273375 -0.435777 -0.170923 -0.189233 0.213066 -0.518382 0.244135 0.207671 -0.519236 0.220725 -0.348672 0.237677 -0.130817 0.678972 0.234836 -0.851499 0.110608 -0.384635 0.182307 0.215520 0.198060 -0.346189 0.200673 0.179094 0.225465 0.263021 -0.004849 0.003905 0.019852 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.374555 -0.362566 -0.341924 -0.327723 -0.286603 -0.001670 0.008053 0.034657 0.043700 0.048572 2.214621 1.413536 1.762655 1.374736 1.257723 1.243294 1.298987 0.154353 0.138950 0.241976 1.537148206294D+03 -7.3059 2.7478 -0.5866 7.8275 -109.9455 -117.6660 -126.9718 18.2313 0.7475 1.8375 8.2489 0.5285 -8.7774 18.2313 0.7475 1.8375 -139.6941 159.2771 -11.9901 -82.0050 60.3780 -0.6073 -48.6450 25.6573 -4.7831 -3.3143 -3393.5647 -2968.9416 -600.0572 369.6622 50.9017 393.4843 38.7815 46.8965 25.1926 -1087.3598 -759.4991 -646.8101 6.7773 15.2160 117.7329 0 -1541.8623515 2.153E-9 0.002556 6.1328786,0.3928985,-6.5257771,13.554549,0.5557508,1.3661648 C01 [X(C14H14B1Cl2N1)] -2.8743517 1.0810752 -0.2307968 0.000010332 0.000008406 0.000011909 -0.000010798 0.000004135 -0.000000663 -0.000006271 -0.000002255 -0.000012712 0.000000487 -0.000021199 -0.000024791 0.000008558 0.000002976 0.000009925 0.000006064 -0.000001101 0.000025581 -0.000006762 -0.000002829 0.000002927 0.000001865 0.000000170 -0.000003256 -0.000002192 0.000005207 -0.000008851 -0.000000130 -0.000000311 0.000001379 -0.000000060 -0.000001400 0.000005824 0.000001404 0.000003059 0.000002837 0.000001506 -0.000000477 -0.000007352 0.000003148 -0.000002486 -0.000000486 0.000001050 -0.000000222 -0.000005129 -0.000010721 0.000005842 -0.000015494 0.000023133 0.000009308 0.000008648 0.000003675 0.000002631 -0.000001545 -0.010991154 -0.002147721 -0.005938109 0.007064384 -0.001803614 -0.001598879 0.000009181 0.000025622 -0.000018800 0.000001751 0.000000818 0.000004930 0.000002802 -0.000001590 0.000006415 0.000006726 -0.000006893 0.000002997 0.000004574 0.000001166 0.000004533 -0.000004799 -0.000000986 0.000003583 -0.000002790 -0.000001503 -0.000000580 -0.000000194 -0.000002401 0.000002325 -0.011540365 0.003228528 0.003659302 0.015436856 0.000662020 0.003863815 -0.000009255 0.000012214 0.000020731 -0.000002006 0.000024887 -0.000001017 263.8735 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,31,32,20;29;30/E:(1,2)(16,17);;/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;;/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHH0H0ClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;;;s19;s19;/rC:.8597,.5928,-.0576;.9388,2.002,-.0212;-.5766,2.0791,.0182;-.6313,.6662,-.0302;-1.7112,2.8367,.0802;-1.7964,-.0343,-.0282;-2.9343,2.1158,.0914;-1.7081,3.919,.1199;-2.9845,.7352,.041;-3.8659,2.6681,.1403;-3.9491,.2395,.0524;2.1456,2.6439,-.0299;2.2567,3.7211,-.0036;3.2794,1.7951,-.0788;4.2662,2.2447,-.0924;3.1785,.4134,-.1092;1.9266,-.2609,-.0944;4.0906,-.1732,-.1475;1.749,-1.8314,-.0458;-1.77,-1.4784,-.0852;-2.156,-2.1027,1.19;-3.215,-1.9268,1.4105;-1.9743,-3.1765,1.1256;-1.5427,-1.6882,1.9889;-2.5196,-2.0268,-1.2233;-2.3221,-3.0984,-1.2871;-3.5975,-1.8702,-1.1125;-2.1777,-1.5465,-2.1404;-.3473,-1.8374,-.4078;.424,-2.0831,-.7591;1.4982,-2.5456,1.623;2.8226,-2.8295,-1.1265; Gaussian 16 GINC-IRENE5250 PENASFRA cl_biphenylene AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.8735 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,31,32,20;29;30/E:(1,2)(16,17);;/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;;/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHH0H0ClCl/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s20;s21;s21;s21;s20;s25;s25;s25;;;s19;s19;/rC:.8597,.5928,-.0576;.9388,2.002,-.0212;-.5766,2.0791,.0182;-.6313,.6662,-.0302;-1.7112,2.8367,.0802;-1.7964,-.0343,-.0282;-2.9343,2.1158,.0914;-1.7081,3.919,.1199;-2.9845,.7352,.041;-3.8659,2.6681,.1403;-3.9491,.2395,.0524;2.1456,2.6439,-.0299;2.2567,3.7211,-.0036;3.2794,1.7951,-.0788;4.2662,2.2447,-.0924;3.1785,.4134,-.1092;1.9266,-.2609,-.0944;4.0906,-.1732,-.1475;1.749,-1.8314,-.0457;-1.77,-1.4784,-.0852;-2.156,-2.1027,1.19;-3.215,-1.9268,1.4105;-1.9743,-3.1765,1.1256;-1.5427,-1.6882,1.9889;-2.5196,-2.0268,-1.2233;-2.3221,-3.0984,-1.2871;-3.5975,-1.8702,-1.1125;-2.1777,-1.5465,-2.1404;-.3473,-1.8374,-.4078;.424,-2.0831,-.7591;1.4982,-2.5456,1.623;2.8226,-2.8295,-1.1265; cl_biphenylene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 21 21 21 25 25 25 29 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 30 31 32 21 25 29 22 23 24 26 27 28 30 1.4118 1.493 1.3669 1.5179 1.367 1.4148 1.3656 1.3595 1.4197 1.083 1.4172 1.4454 1.3825 1.0841 1.0846 1.0833 1.4171 1.0845 1.3857 1.422 1.0851 1.5813 1.5257 1.8324 1.8212 1.4714 1.4689 1.5024 1.0959 1.091 1.0891 1.0915 1.0949 1.0903 0.8825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt 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 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 17 17 17 30 30 31 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 30 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 30 31 32 31 32 32 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 29 90.3676 125.4722 144.1596 89.7386 121.1965 149.0645 89.254 149.1815 121.5623 90.6364 146.1531 123.2088 115.7479 123.6179 120.6342 116.0253 119.9418 124.0315 122.5528 118.8153 118.6318 120.8998 119.8661 119.2339 123.8712 115.1706 120.9582 118.6894 122.6626 118.648 122.4595 118.5911 118.9494 113.035 122.1258 124.7616 104.2982 115.4969 117.3766 104.0474 98.2855 114.0472 112.644 113.2174 105.3355 112.2857 109.4558 103.1564 111.0798 108.8318 109.0577 109.3156 109.6008 108.9197 108.6355 111.7545 109.1046 108.9266 109.061 109.3175 121.8019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 20 20 29 29 30 30 1 1 -1 -2 185.2438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 190.3891 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 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 20 20 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 17 31 32 6 6 6 25 25 25 29 29 29 6 6 6 21 21 21 29 29 29 6 21 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 20 20 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 30 30 30 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 21 25 29 21 25 29 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 30 31 32 30 31 32 29 29 29 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 19 19 19 0.4357 -179.7392 -179.3485 0.4766 -0.4674 -179.9267 179.2324 -0.2269 -0.7065 176.234 179.6622 -3.3974 -0.4598 178.8955 179.8312 -0.8135 179.9717 0.0681 -0.3685 179.728 0.4348 -179.9252 -179.1776 0.4625 -179.2916 0.6713 -0.0482 179.9147 178.6824 -0.9008 -0.6714 179.7454 -0.0995 179.972 179.9364 0.0079 0.5089 -179.6388 -179.9269 -0.0746 108.4108 -122.8297 -10.8395 -71.1373 57.6223 169.6125 -0.1371 -179.9903 179.7916 -0.0616 179.7316 -0.3012 -0.175 179.7922 0.0346 179.9253 -179.9982 -0.1075 0.4483 -176.3977 -179.4421 3.712 32.3112 -81.2081 139.7354 -151.1165 95.3642 -43.6922 -68.9186 52.5268 169.9732 67.8721 -171.7298 -53.0272 -61.37 59.0281 177.7307 -175.3023 -54.9042 63.7984 171.1532 -68.64 52.3673 -59.9032 60.3036 -178.6891 57.8373 178.0441 -60.9486 62.4912 -61.2311 -179.9413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00234 0.00281 0.00322 0.00379 0.00416 0.00908 0.01218 0.01413 0.01534 0.01620 0.01757 0.01908 0.01964 0.02076 0.02110 0.02417 0.02467 0.02620 0.02733 0.02793 0.02884 0.03166 0.03352 0.03711 0.04740 0.04782 0.04790 0.04844 0.04917 0.07605 0.09301 0.10358 0.10714 0.10886 0.11583 0.11857 0.12107 0.12240 0.12347 0.12561 0.12967 0.13074 0.13523 0.13909 0.16166 0.17048 0.17478 0.17555 0.17628 0.18105 0.18241 0.18869 0.18949 0.19344 0.19524 0.20586 0.21496 0.24630 0.25518 0.26542 0.29840 0.31352 0.32579 0.32986 0.33616 0.33992 0.34464 0.34579 0.34884 0.35529 0.35570 0.35935 0.36143 0.36197 0.36357 0.36416 0.36529 0.37293 0.38812 0.39693 0.46034 0.46799 0.48374 0.49837 0.51731 0.52205 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 71.71 degrees. 1 2 1 0.00043056 0.00000027 0.00000001 0.00000024 0.00000006 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 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 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 2.66798 2.82145 2.58314 2.86835 2.58321 2.67349 2.58069 2.56899 2.68293 2.04665 2.67815 2.73149 2.61248 2.04868 2.04959 2.04715 2.67801 2.04935 2.61855 2.68718 2.05053 2.98830 2.88308 3.46275 3.44158 2.78046 2.77588 2.83915 2.07097 2.06165 2.05812 2.06265 2.06897 2.06033 1.66760 1.57721 2.18990 2.51606 1.56623 2.11528 2.60167 1.55778 2.60371 2.12166 1.58190 2.55085 2.15040 2.02018 2.15754 2.10546 2.02502 2.09338 2.16476 2.13895 2.07372 2.07052 2.11010 2.09206 2.08102 2.16196 2.01011 2.11112 2.07152 2.14087 2.07080 2.13732 2.06980 2.07606 1.97283 2.13150 2.17750 1.82035 2.01580 2.04861 1.81597 1.71540 1.99050 1.96601 1.97602 1.83845 1.95975 1.91036 1.80042 1.93871 1.89947 1.90342 1.90792 1.91289 1.90101 1.89605 1.95048 1.90423 1.90113 1.90347 1.90795 2.12584 3.23311 3.32292 0.00760 -3.13704 -3.13022 0.00832 -0.00816 -3.14031 3.12819 -0.00396 -0.01233 3.07586 3.13570 -0.05930 -0.00802 3.12232 3.13865 -0.01420 3.14110 0.00119 -0.00643 3.13684 0.00759 -3.14029 -3.12724 0.00807 -3.12923 0.01172 -0.00084 3.14010 3.11860 -0.01572 -0.01172 3.13715 -0.00174 3.14110 3.14048 0.00014 0.00888 -3.13529 -3.14032 -0.00130 1.89212 -2.14378 -0.18918 -1.24158 1.00570 2.96030 -0.00239 -3.14142 3.13796 -0.00108 3.13691 -0.00526 -0.00305 3.13797 0.00060 3.14029 -3.14156 -0.00188 0.00782 -3.07872 -3.13186 0.06479 0.56394 -1.41735 2.43884 -2.63748 1.66442 -0.76257 -1.20286 0.91677 2.96659 1.18459 -2.99725 -0.92550 -1.07111 1.03023 3.10199 -3.05960 -0.95826 1.11349 2.98719 -1.19799 0.91398 -1.04551 1.05250 -3.11871 1.00945 3.10746 -1.06375 1.09068 -1.06868 -3.14057 -0.00013 -0.00085 -0.00068 0.00017 -0.00001 -0.00014 -0.00000 -0.00072 0.00015 -0.00000 0.00000 0.00002 0.00014 0.00000 0.00000 -0.00000 0.00014 0.00000 0.00014 0.00001 0.00000 0.00005 -0.01184 0.00002 -0.00001 -0.00002 0.00000 -0.00692 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00553 0.00019 0.00048 -0.00066 -0.00019 -0.00019 0.00038 -0.00020 0.00038 -0.00018 0.00020 -0.00065 0.00044 -0.00010 0.00005 0.00005 -0.00007 -0.00046 0.00053 0.00003 -0.00001 -0.00001 -0.00011 0.00006 0.00006 0.00005 -0.00010 0.00005 -0.00002 0.00003 -0.00002 -0.00010 0.00004 0.00005 -0.00012 -0.00039 0.00051 0.00099 -0.00021 -0.00013 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0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 -0.00004 0.00005 -0.00005 -0.00019 0.00025 -0.00014 -0.00016 -0.00017 0.00019 0.00013 0.00022 -0.00007 0.00002 -0.00027 0.00010 0.00027 -0.00006 0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00010 0.00001 0.00005 -0.00002 -0.00002 -0.00000 -0.00001 -0.00102 0.00015 0.00085 0.00000 -0.00001 -0.00012 -0.00013 -0.00000 0.00074 0.00017 0.00091 0.00006 0.00034 -0.00014 0.00013 -0.00000 -0.00057 0.00002 -0.00054 -0.00004 0.00007 -0.00008 0.00004 0.00000 -0.00049 0.00034 -0.00015 0.00059 0.00061 -0.00007 -0.00005 -0.00059 -0.00062 0.00029 0.00026 0.00014 0.00008 0.00011 0.00006 -0.00022 -0.00005 -0.00019 -0.00002 -0.00004 0.00006 -0.00016 -0.00007 0.00003 -0.00019 0.00001 -0.00016 0.00007 -0.00010 -0.00003 0.00005 0.00008 0.00016 -0.00012 -0.00004 -0.00004 0.00004 0.00006 -0.00021 -0.00002 -0.00029 0.00010 0.00003 0.00010 0.00039 0.00033 0.00039 -0.00126 -0.00142 -0.00109 -0.00037 -0.00034 -0.00043 -0.00042 -0.00039 -0.00048 -0.00056 -0.00053 -0.00063 0.00054 0.00055 0.00055 0.00054 0.00055 0.00056 0.00088 0.00089 0.00089 0.00158 0.00152 0.00136 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00015 -0.00000 0.00012 -0.00013 -0.00008 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00009 -0.00011 -0.00001 -0.00006 0.00006 0.00001 -0.00004 0.00003 -0.00002 0.00005 -0.00004 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 -0.00004 0.00005 -0.00005 -0.00019 0.00025 -0.00014 -0.00016 -0.00017 0.00019 0.00013 0.00022 -0.00007 0.00002 -0.00027 0.00010 0.00027 -0.00006 0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00010 0.00001 0.00005 -0.00002 -0.00002 -0.00000 -0.00001 -0.00102 0.00015 0.00085 0.00000 -0.00001 -0.00012 -0.00013 -0.00000 0.00074 0.00017 0.00091 0.00006 0.00034 -0.00014 0.00013 -0.00000 -0.00057 0.00002 -0.00054 -0.00004 0.00007 -0.00008 0.00004 0.00000 -0.00049 0.00034 -0.00015 0.00059 0.00061 -0.00007 -0.00005 -0.00059 -0.00062 0.00029 0.00026 0.00014 0.00008 0.00011 0.00006 -0.00022 -0.00005 -0.00019 -0.00002 -0.00004 0.00006 -0.00016 -0.00006 0.00003 -0.00019 0.00001 -0.00016 0.00007 -0.00010 -0.00003 0.00005 0.00008 0.00016 -0.00012 -0.00004 -0.00004 0.00004 0.00006 -0.00021 -0.00002 -0.00029 0.00010 0.00003 0.00010 0.00039 0.00033 0.00039 -0.00126 -0.00142 -0.00109 -0.00037 -0.00034 -0.00043 -0.00042 -0.00039 -0.00048 -0.00056 -0.00053 -0.00063 0.00054 0.00055 0.00055 0.00054 0.00055 0.00056 0.00088 0.00089 0.00089 0.00158 0.00152 0.00136 2.66797 2.82146 2.58314 2.86835 2.58323 2.67351 2.58067 2.56898 2.68295 2.04665 2.67817 2.73149 2.61247 2.04868 2.04959 2.04715 2.67802 2.04935 2.61856 2.68716 2.05054 2.98844 2.88308 3.46287 3.44145 2.78038 2.77586 2.83915 2.07097 2.06165 2.05812 2.06265 2.06897 2.06034 1.66760 1.57723 2.18999 2.51595 1.56623 2.11522 2.60173 1.55778 2.60367 2.12169 1.58188 2.55090 2.15036 2.02018 2.15753 2.10548 2.02504 2.09336 2.16476 2.13893 2.07373 2.07052 2.11011 2.09204 2.08103 2.16198 2.01010 2.11110 2.07151 2.14089 2.07078 2.13732 2.06976 2.07610 1.97279 2.13131 2.17775 1.82021 2.01564 2.04844 1.81616 1.71554 1.99072 1.96594 1.97604 1.83818 1.95985 1.91064 1.80036 1.93874 1.89950 1.90344 1.90791 1.91292 1.90091 1.89606 1.95054 1.90421 1.90110 1.90347 1.90794 2.12482 3.23326 3.32377 0.00761 -3.13705 -3.13034 0.00818 -0.00816 -3.13958 3.12836 -0.00305 -0.01227 3.07620 3.13555 -0.05917 -0.00803 3.12175 3.13867 -0.01474 3.14105 0.00126 -0.00651 3.13688 0.00759 -3.14077 -3.12689 0.00792 -3.12864 0.01233 -0.00091 3.14005 3.11800 -0.01634 -0.01143 3.13741 -0.00160 3.14118 3.14060 0.00020 0.00866 -3.13534 -3.14051 -0.00132 1.89209 -2.14373 -0.18935 -1.24165 1.00573 2.96010 -0.00238 -3.14158 3.13802 -0.00118 3.13688 -0.00521 -0.00297 3.13812 0.00049 3.14025 3.14158 -0.00184 0.00788 -3.07893 -3.13188 0.06450 0.56404 -1.41731 2.43894 -2.63709 1.66475 -0.76218 -1.20412 0.91534 2.96551 1.18422 -2.99759 -0.92593 -1.07153 1.02984 3.10150 -3.06016 -0.95879 1.11287 2.98772 -1.19745 0.91453 -1.04497 1.05305 -3.11816 1.01033 3.10834 -1.06286 1.09225 -1.06717 -3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.002239 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.467697e-08 0.000000 1.411834 0.000000 2.068245 1.517866 0.000000 1.493050 2.061436 1.414752 0.000000 3.415114 2.780146 1.365640 2.426738 0.000000 2.729249 3.409920 2.440567 1.359451 2.874259 0.000000 4.090916 3.876342 2.359063 2.723899 1.419744 2.435573 0.000000 4.205716 3.271179 2.162338 3.429619 1.083042 3.957018 2.180753 0.000000 3.848075 4.123198 2.757630 2.355271 2.457459 1.417216 1.382466 3.431030 0.000000 5.164939 4.853281 3.343795 3.807737 2.162103 3.407943 1.084113 2.494209 2.126699 0.000000 4.823018 5.196480 3.841765 3.346158 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8.223315 6.913234 8.750115 7.527621 5.623070 6.670263 4.763749 5.375983 3.417331 2.909646 3.101998 1.821207 4.899212 5.538984 6.610820 5.310571 5.483090 5.402993 5.154250 6.491368 5.260896 3.398375 2.538746 3.065007 0.000000 0.4395594 0.3064168 0.2080336 1 -1541.86235151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.13D-14 1.01D-09 XBig12= 1.71D+02 7.56D+00. AX will form 93 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.13D-14 1.01D-09 XBig12= 1.40D+01 5.58D-01. 96 vectors produced by pass 2 Test12= 3.13D-14 1.01D-09 XBig12= 4.41D-01 9.16D-02. 96 vectors produced by pass 3 Test12= 3.13D-14 1.01D-09 XBig12= 4.96D-03 9.29D-03. 96 vectors produced by pass 4 Test12= 3.13D-14 1.01D-09 XBig12= 5.31D-05 1.06D-03. 96 vectors produced by pass 5 Test12= 3.13D-14 1.01D-09 XBig12= 4.71D-07 7.29D-05. 96 vectors produced by pass 6 Test12= 3.13D-14 1.01D-09 XBig12= 3.80D-09 5.00D-06. 50 vectors produced by pass 7 Test12= 3.13D-14 1.01D-09 XBig12= 2.68D-11 4.13D-07. 5 vectors produced by pass 8 Test12= 3.13D-14 1.01D-09 XBig12= 1.83D-13 3.20D-08. 3 vectors produced by pass 9 Test12= 3.13D-14 1.01D-09 XBig12= 1.21D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.43D-15 Solved reduced A of dimension 730 with 99 vectors. Isotropic polarizability for W= 0.000000 255.12 Bohr**3. 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2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 32 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 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|32 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 1.10445 0.88450 0.22159 0.24128 0.17289 0.76415 0.50890 0.53308 0.44473 0.42599 0.19106 0.14326 0.35583 -0.03855 -0.28303 -0.22521 0.04707 0.00496 0.01171 0.01111 0.03372 0.02005 1.10447 0.88455 0.22397 0.23557 0.17235 0.76319 0.51088 0.53291 0.44460 0.43279 0.08831 0.15983 0.35472 -0.13090 -0.00324 -0.02272 -0.03604 0.00487 0.01306 0.00958 0.03198 0.01975 1.10450 0.88452 0.22415 0.23694 0.16844 0.76569 0.51510 0.53265 0.43563 0.44302 0.12639 0.14044 0.34295 0.20165 -0.15566 0.07029 -0.02267 0.00488 0.01334 0.00999 0.03173 0.02001 1.10443 0.88445 0.23054 0.23872 0.16991 0.76512 0.51973 0.53393 0.43920 0.41584 0.10438 0.17338 0.34092 0.05671 0.09416 0.15081 -0.02743 0.00509 0.01486 0.00972 0.02830 0.02060 1.10440 0.88469 0.23295 0.23433 0.17084 0.75208 0.53193 0.52298 0.43894 0.51042 0.16344 0.24582 0.36274 0.10136 -0.02883 0.10457 0.04445 0.00381 0.01045 0.00449 0.02265 0.01728 1.10443 0.88467 0.24448 0.20071 0.18766 0.74981 0.54660 0.48058 0.47108 0.42054 0.22256 -0.03820 0.38141 -0.05254 0.10446 0.19649 -0.02732 0.00544 0.01239 0.01125 0.03217 0.03225 1.10444 0.88474 0.23040 0.23550 0.16769 0.75628 0.52446 0.52756 0.43021 0.44114 0.22699 0.18170 0.36341 0.13543 0.01728 -0.09809 0.00233 0.00379 0.00565 0.00964 0.01738 0.02131 0.27087 0.49436 0.02379 -0.02708 0.00415 0.01502 0.00583 1.10440 0.88471 0.22837 0.23658 0.17313 0.75271 0.51882 0.52981 0.44034 0.46949 0.23288 0.15925 0.37735 0.22986 0.12086 -0.03136 0.03520 0.00396 0.00559 0.00968 0.01519 0.02159 0.27206 0.49144 0.01684 -0.04907 0.01186 0.00683 0.00591 0.27162 0.48986 0.03592 -0.03025 0.01270 0.00637 0.00612 1.10441 0.88469 0.23453 0.23361 0.16925 0.75367 0.53352 0.52284 0.43542 0.49614 0.16852 0.25015 0.35959 0.04639 0.09175 0.13074 0.04474 0.00377 0.01102 0.00434 0.02259 0.01756 0.27112 0.49463 0.02475 -0.03619 0.00434 0.01480 0.00583 1.10444 0.88474 0.22932 0.23678 0.16797 0.75578 0.52227 0.52978 0.43072 0.44568 0.22884 0.16918 0.37057 0.17817 0.02489 0.00638 0.00590 0.00378 0.00480 0.00980 0.01827 0.02061 0.27229 0.49264 0.02243 -0.04953 0.01275 0.00585 0.00590 1.10446 0.88471 0.22986 0.23594 0.16611 0.75682 0.52468 0.52964 0.42523 0.47589 0.24781 0.16868 0.36338 -0.11432 -0.03175 0.07956 0.02546 0.00378 0.00571 0.00879 0.01789 0.02248 1.10442 0.88471 0.22977 0.24117 0.16431 0.75511 0.52974 0.55190 0.42488 0.43324 0.18583 0.19614 0.35599 -0.28818 -0.50040 0.04464 -0.05037 0.00354 0.01030 0.00648 0.01888 0.01893 0.27231 0.48582 0.03566 -0.05320 0.01153 0.00735 0.00569 1.13307 0.85482 0.09169 0.18580 0.12320 0.65279 0.28124 0.44666 0.36789 0.29864 0.21416 0.16757 0.07772 0.33141 0.16378 0.17583 0.09923 0.04201 0.03553 0.04501 0.03908 0.02436 1.09545 0.89589 0.30237 0.23930 0.23823 0.84661 0.66736 0.56708 0.56636 0.77071 0.57941 0.34239 0.35351 -0.41912 -0.05251 -0.06291 -0.07609 0.00825 0.00709 0.00827 0.00737 0.00436 1.10438 0.88485 0.22366 0.22049 0.19202 0.73976 0.52975 0.52272 0.47061 0.50047 0.32083 0.31414 0.19541 0.09852 0.01733 0.03204 -0.04313 0.01493 0.01441 0.01158 0.01557 0.00431 0.27187 0.47622 0.03914 0.00938 0.01262 0.00459 0.00387 0.27204 0.47432 0.02544 -0.00869 0.00503 0.01302 0.00331 0.27176 0.46918 0.01128 0.02806 0.00766 0.00550 0.00850 1.10436 0.88487 0.21453 0.22249 0.20006 0.73725 0.51242 0.52637 0.48460 0.50893 0.28548 0.32543 0.22685 0.07318 -0.00993 0.02974 -0.04131 0.01541 0.01215 0.01076 0.01754 0.00500 0.27183 0.47425 0.03069 0.00125 0.00464 0.01294 0.00373 0.27203 0.47438 0.04381 0.00937 0.01287 0.00475 0.00370 0.27161 0.47527 0.01160 -0.00527 0.00509 0.00608 0.01016 0.20204 0.39456 0.19888 -0.10104 0.03521 0.00313 0.00420 0.26417 0.57275 0.15764 -0.00607 0.00959 0.00223 0.00455 0.77752 1.18744 0.89440 1.08854 0.98773 1.05682 -0.11646 -0.10285 -0.06001 -0.05649 1.54196 1.54218 1.54665 0.42885 0.42842 0.42005 0.38343 0.38148 0.33649 1.03398 1.02355 0.87790 0.56383 0.51769 0.29753 0.00677 0.00253 0.00498 0.00070 0.00047 0.77752 1.18744 0.89436 1.08867 0.98793 1.06228 -0.12419 -0.10218 -0.05214 -0.06021 1.54412 1.54307 1.54366 0.42486 0.42676 0.42571 0.36111 0.37273 0.36596 0.96600 0.99403 0.98050 0.44331 0.47797 0.43483 0.00198 0.00432 0.00378 0.00218 0.00381 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H H H Cl Cl 0.426448 0.205528 -0.093977 -0.273375 -0.435777 -0.170923 -0.189233 0.213066 -0.518382 0.244135 0.207671 -0.519236 0.220725 -0.348672 0.237677 -0.130817 0.678972 0.234836 -0.851499 0.110607 -0.384635 0.182307 0.215520 0.198060 -0.346189 0.200673 0.179094 0.225465 0.263021 -0.004849 0.003905 0.019852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 21 25 31 32 C C C C C C C C C C C C B N C C Cl Cl 0.426448 0.205528 -0.093977 -0.273375 -0.222711 -0.170923 0.054901 -0.310711 -0.298511 -0.110994 0.104019 0.678972 -0.856347 0.373628 0.211251 0.259043 0.003905 0.019852 -0.00000 343.648 -11.182 265.665 -9.608 1.563 156.035 309.472 -7.945 251.897 -9.492 2.801 166.819 -822.6970 -0.0011 0.0008 0.0018 6.2449 10.1858 13.6708 37.4968 68.7566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -822.6885 36.7527 68.5445 83.7235 100.2770 104.4538 142.7462 154.2937 168.9666 185.7469 225.0478 244.4968 256.9409 288.7966 297.6203 309.1393 353.9499 370.0615 396.1117 464.4716 468.2154 513.6014 561.1281 568.7974 602.4706 618.7995 651.2523 657.0146 675.7439 735.8461 741.9094 747.8900 783.0491 792.1966 817.0383 839.0617 846.4056 932.4931 932.8363 944.3145 968.4260 1000.1734 1005.0560 1006.7194 1010.2161 1053.2791 1063.0803 1074.7034 1118.1338 1154.6291 1163.0866 1184.7685 1187.3121 1199.0914 1210.6241 1221.9904 1249.6358 1252.2064 1264.9113 1313.1553 1338.4332 1378.7394 1411.5584 1441.5856 1449.4310 1475.9812 1484.5487 1495.4470 1499.2436 1502.2768 1505.0867 1520.3915 1523.9244 1662.8159 1672.6678 1694.2928 1758.9320 2357.3609 3035.7336 3043.0697 3124.5220 3127.0660 3157.3353 3167.8536 3185.8488 3191.1268 3201.3503 3205.9826 3215.6032 3219.3031 1.3425 5.6140 9.4038 5.3063 3.4433 7.6567 3.6044 3.5575 4.6946 9.4297 1.0588 1.3367 4.9623 2.5303 3.8612 4.9808 4.4857 5.0422 4.8730 4.2582 3.3238 4.7784 3.4585 4.4015 4.5319 4.4192 4.6788 4.1336 2.7028 2.0894 2.7548 5.9043 1.5456 1.8653 3.2172 4.8209 4.0224 1.6948 2.6602 1.3986 2.0251 1.3278 2.3246 1.4443 2.3326 2.4041 1.5969 1.8557 1.2414 1.9734 2.2510 1.6275 1.8386 1.4307 1.6673 2.6421 2.5471 2.0258 1.4823 2.6533 1.9178 1.3020 2.3559 2.6038 1.1566 1.1881 1.0416 1.0709 1.4915 1.9314 1.2460 1.3609 6.4376 7.9599 7.6614 9.0879 9.4030 1.0344 1.0403 1.0375 1.1002 1.0964 1.1054 1.1052 1.0871 1.0872 1.0930 1.0934 1.0964 1.0964 0.5353 0.0045 0.0260 0.0219 0.0204 0.0492 0.0433 0.0499 0.0790 0.1917 0.0316 0.0471 0.1930 0.1243 0.2015 0.2805 0.3311 0.4068 0.4505 0.5412 0.4293 0.7427 0.6416 0.8390 0.9692 0.9970 1.1692 1.0513 0.7272 0.6666 0.8934 1.9458 0.5584 0.6897 1.2654 1.9997 1.6978 0.8683 1.3639 0.7348 1.1190 0.7826 1.3835 0.8624 1.4026 1.5714 1.0633 1.2628 0.9144 1.5501 1.7941 1.3460 1.5271 1.2120 1.4398 2.3245 2.3435 1.8716 1.3974 2.6957 2.0241 1.4583 2.7657 3.1882 1.4316 1.5250 1.3525 1.4111 1.9753 2.5681 1.6630 1.8534 8.8085 12.9671 12.6292 15.3706 17.1402 3.3869 5.6486 5.6608 6.3286 6.3165 6.4923 6.5344 6.5008 6.5231 6.5997 6.6213 6.6793 6.6950 3776.6157 1.1743 0.7404 3.4218 2.6657 3.1910 6.2621 10.4316 0.5339 10.5072 0.2105 7.4175 1.6092 1.3470 1.5833 2.4296 0.1046 0.8574 8.1131 0.0239 2.0994 8.3463 4.3879 29.7816 8.6790 26.2023 6.9396 15.6177 17.0819 41.7930 17.0940 2.3810 0.2100 256.6337 35.9538 28.9840 46.2225 21.1759 69.3122 3.2695 45.8180 1.2682 101.4138 5.5517 50.8407 9.6376 8.7422 21.9998 3.4357 41.5368 25.5000 38.7771 1.5987 11.0912 15.7970 14.4722 49.3741 14.9965 13.9855 32.8592 14.2969 63.2458 12.7123 33.4227 2.4412 2.3008 4.5035 10.9271 3.6030 3.9311 29.8120 49.2856 0.0892 3.1958 13.0898 20.7405 3.0590 3625.6372 26.6003 32.7062 15.3843 14.9294 11.5772 10.6775 1.2231 2.6811 15.5016 10.5484 22.0743 15.7930 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 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