Gaussian 16 GINC-IRENE4158 PENASFRA h_biphenylene_h2 ES64L-G16RevC.02 16-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 192.96749999999997 0 1 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHHHHH/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;s19;s20;/rC:1.1291,-.1758,-.0261;1.7673,1.0806,-.0025;.3938,1.7557,-.0001;-.1995,.4736,-.0276;-.3842,2.8789,.0215;-1.5345,.2396,-.0311;-1.7906,2.6583,.0158;.0116,3.8872,.0423;-2.3567,1.3953,-.0056;-2.4494,3.5194,.0306;-3.4372,1.2998,-.0047;3.1344,1.1561,.012;3.6947,2.0833,.0314;3.8003,-.097,-.0031;4.8854,-.1031,.0033;3.1311,-1.3156,-.031;1.7123,-1.4105,-.0422;3.7234,-2.2258,-.0469;.7982,-2.7254,-.0311;-1.9905,-1.1334,-.0328;-2.4649,-1.5637,1.2892;-3.38,-1.0351,1.5826;-2.6633,-2.6371,1.2609;-1.6846,-1.3716,2.0255;-2.9593,-1.4258,-1.0933;-3.1317,-2.5039,-1.1238;-3.9187,-.9224,-.929;-2.548,-1.1063,-2.0517;.5053,-2.9914,1.0807;1.3968,-3.6246,-.506;-.181,-2.5291,-.6596;-1.1852,-1.6915,-.233; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=h_biphenylene_h2.log nprocshared=128 mem=30GB chk=h_biphenylene_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 h_biphenylene_h2 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 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 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 32 22 23 24 26 27 28 1.4094 1.4788 1.3656 1.5305 1.3693 1.413 1.3665 1.3553 1.4236 1.0833 1.4186 1.4467 1.3842 1.0844 1.0847 1.0835 1.4192 1.0851 1.3905 1.422 1.086 1.6015 1.18 1.18 1.18 1.4689 1.4658 1.0 1.0968 1.092 1.0899 1.0922 1.0959 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 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 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 29 30 31 30 31 31 21 25 32 25 32 32 22 23 24 23 24 24 26 27 28 27 28 28 90.8815 127.7919 141.3264 89.2498 120.0972 150.6521 88.6529 150.8747 120.4707 91.2155 144.0104 124.7686 115.7824 123.8687 120.3489 115.4819 118.3159 126.1896 123.062 118.4943 118.4437 120.4335 120.3771 119.1893 124.3089 114.8134 120.8776 118.2974 123.2408 118.4613 122.6076 118.1769 119.2154 111.4484 119.9027 128.6258 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 112.2564 113.4826 106.0226 112.285 106.0699 106.0215 111.6564 108.8646 108.9731 109.2155 109.3688 108.7123 108.7513 112.2466 109.1561 108.6216 108.9053 109.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 6 6 6 25 25 25 32 32 32 6 6 6 21 21 21 32 32 32 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 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 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 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 32 21 25 32 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 0.1435 179.8962 179.9918 -0.2554 -0.1554 -179.213 -179.9636 0.9788 0.0604 178.4589 179.8177 -1.7838 -0.1502 179.2583 -179.7138 -0.3053 -179.9287 0.1937 -0.433 179.6893 0.1431 179.469 -179.5228 -0.197 -179.2488 0.7238 0.0651 -179.9623 178.8977 0.1095 0.0447 -178.7435 0.2104 -179.896 -179.7632 0.1305 0.229 -179.8897 178.9071 -1.2115 103.2491 -128.1028 -12.1364 -75.3955 53.2526 169.2191 -0.369 179.7483 179.7373 -0.1454 179.7595 0.0256 -0.1228 -179.8567 -0.2242 179.6404 -179.9577 -0.0931 0.1722 -178.0507 -179.691 2.0861 -84.4197 155.5803 35.5803 93.6722 -26.3278 -146.3278 67.1169 -172.2265 -53.8036 -62.1564 58.5002 176.9231 -177.5264 -56.8698 61.5531 171.2732 -68.5151 52.5779 -60.0933 60.1184 -178.7887 55.3061 175.5178 -63.3892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00196 0.00632 0.01050 0.01192 0.01279 0.01409 0.01732 0.01802 0.01901 0.01943 0.01984 0.01986 0.02048 0.02061 0.02086 0.02193 0.02224 0.02259 0.02600 0.03620 0.03831 0.05666 0.06057 0.06162 0.06171 0.06334 0.06384 0.07367 0.07763 0.12424 0.15129 0.15848 0.15972 0.15992 0.16000 0.16000 0.16007 0.16009 0.16018 0.16040 0.16102 0.16131 0.16353 0.16550 0.17691 0.18946 0.19128 0.22053 0.22221 0.22301 0.23647 0.23781 0.24246 0.24866 0.25236 0.25487 0.25718 0.26590 0.28014 0.31837 0.34093 0.34220 0.34560 0.34601 0.34718 0.34849 0.35264 0.35378 0.35418 0.35446 0.35472 0.35571 0.35595 0.35985 0.37068 0.38272 0.39980 0.40251 0.40589 0.41143 0.42722 0.45551 0.46001 0.46704 0.47617 0.49827 0.50541 0.51911 0.83187 -6.56538659e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.66018 2.79652 2.58988 2.88261 2.59074 2.68103 2.57775 2.55489 2.69537 2.04686 2.67687 2.77888 2.60741 2.04818 2.04926 2.04731 2.67716 2.05143 2.63346 2.68685 2.05313 3.05539 2.34104 2.29999 2.35500 2.81315 2.81235 1.98325 2.05840 2.05795 2.05554 2.05792 2.05762 2.05602 1.58408 2.24160 2.45747 1.56466 2.09873 2.61978 1.54475 2.62853 2.10987 1.58970 2.55037 2.14309 2.02894 2.15702 2.09722 2.05454 2.06861 2.16002 2.14497 2.07118 2.06703 2.08496 2.11228 2.08595 2.17219 1.99609 2.11490 2.06358 2.15245 2.06716 2.15184 2.06055 2.07079 1.92565 2.08203 2.27544 1.89126 2.00288 1.88391 1.91202 1.87674 1.89305 1.96416 1.96878 1.84717 1.96458 1.85931 1.84815 1.90621 1.89304 1.88610 1.92902 1.92888 1.91966 1.89221 1.90935 1.88743 1.92582 1.92093 1.92731 0.00144 3.13867 -3.13303 0.00420 -0.00154 -3.13364 3.13122 -0.00088 -0.00503 3.12539 -3.13535 -0.00493 -0.00150 3.12983 -3.13554 -0.00421 3.14159 0.00009 -0.00875 3.13293 0.00143 3.13672 -3.13430 0.00100 -3.12970 0.01041 -0.00006 3.14005 3.12809 -0.00605 -0.00221 -3.13634 0.00048 3.14148 -3.13968 0.00131 0.00253 -3.13917 3.13624 -0.00546 1.96909 -2.06804 -0.05498 -1.16456 1.08150 3.09455 -0.00173 3.13996 3.14045 -0.00104 3.14002 -0.00268 -0.00148 3.13900 0.00159 -3.13990 -3.14111 0.00058 0.00208 -3.12673 -3.13962 0.01476 -1.08426 3.05610 0.94327 2.04358 -0.09924 -2.21207 1.14184 -3.03788 -0.95732 -1.10641 0.99705 3.07762 -3.12458 -1.02112 1.05945 3.03057 -1.15167 0.94820 -1.00677 1.09417 -3.08914 1.01811 3.11905 -1.06426 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.66016 2.79654 2.58989 2.88258 2.59075 2.68106 2.57774 2.55487 2.69538 2.04686 2.67688 2.77890 2.60741 2.04818 2.04926 2.04731 2.67714 2.05143 2.63348 2.68683 2.05313 3.05538 2.34102 2.30000 2.35499 2.81316 2.81234 1.98321 2.05841 2.05795 2.05554 2.05792 2.05762 2.05602 1.58408 2.24160 2.45747 1.56467 2.09874 2.61975 1.54475 2.62852 2.10988 1.58968 2.55041 2.14306 2.02894 2.15702 2.09723 2.05456 2.06858 2.16001 2.14497 2.07118 2.06703 2.08495 2.11228 2.08596 2.17216 1.99608 2.11494 2.06361 2.15244 2.06713 2.15185 2.06053 2.07080 1.92564 2.08203 2.27545 1.89126 2.00287 1.88392 1.91205 1.87675 1.89301 1.96415 1.96877 1.84713 1.96459 1.85937 1.84813 1.90620 1.89304 1.88610 1.92902 1.92887 1.91968 1.89221 1.90935 1.88743 1.92581 1.92094 1.92730 0.00146 3.13857 -3.13285 0.00425 -0.00157 -3.13340 3.13100 -0.00083 -0.00509 3.12520 -3.13517 -0.00487 -0.00152 3.12961 -3.13534 -0.00421 -3.14157 0.00008 -0.00899 3.13267 0.00145 3.13657 -3.13416 0.00096 -3.12949 0.01060 -0.00009 3.14000 3.12785 -0.00623 -0.00214 -3.13622 0.00053 3.14150 -3.13962 0.00136 0.00249 -3.13920 3.13614 -0.00555 1.96906 -2.06807 -0.05506 -1.16453 1.08153 3.09454 -0.00175 3.13994 3.14046 -0.00104 3.14001 -0.00271 -0.00152 3.13895 0.00161 -3.13989 -3.14111 0.00057 0.00210 -3.12656 -3.13958 0.01494 -1.08466 3.05568 0.94289 2.04303 -0.09982 -2.21260 1.14182 -3.03791 -0.95732 -1.10642 0.99704 3.07763 -3.12461 -1.02115 1.05943 3.03070 -1.15155 0.94832 -1.00666 1.09428 -3.08904 1.01828 3.11922 -1.06410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.000683 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.680795e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 32 22 23 24 26 27 28 1.4077 1.4799 1.3705 1.5254 1.371 1.4187 1.3641 1.352 1.4263 1.0832 1.4165 1.4705 1.3798 1.0838 1.0844 1.0834 1.4167 1.0856 1.3936 1.4218 1.0865 1.6168 1.2388 1.2171 1.2462 1.4887 1.4882 1.0495 1.0893 1.089 1.0877 1.089 1.0888 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 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 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 29 30 31 30 31 31 21 25 32 25 32 32 22 23 24 23 24 24 26 27 28 27 28 28 90.7611 128.4344 140.8027 89.6482 120.2483 150.1025 88.5076 150.6038 120.8868 91.0829 146.1256 122.7898 116.2498 123.5883 120.1619 117.7163 118.5224 123.7597 122.8979 118.67 118.4321 119.4592 121.0245 119.5163 124.4573 114.3675 121.1751 118.2345 123.3262 118.4393 123.2915 118.0608 118.6478 110.3315 119.2918 130.3729 108.3612 114.7567 107.9399 109.5506 107.5291 108.4639 112.5382 112.8028 105.8348 112.5621 106.5306 105.8911 109.2179 108.463 108.0658 110.5246 110.5168 109.9884 108.4158 109.3978 108.1418 110.3411 110.0613 110.4265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 25 25 25 32 32 32 6 6 6 21 21 21 32 32 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 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 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 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 32 21 25 32 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 0.0823 179.8325 -179.5095 0.2407 -0.0885 -179.5443 179.4056 -0.0502 -0.2884 179.0716 -179.6426 -0.2826 -0.0859 179.326 -179.653 -0.2411 -180.0002 0.005 -0.5014 179.5039 0.0817 179.7209 -179.5819 0.0573 -179.3185 0.5965 -0.0036 179.9114 179.2263 -0.3464 -0.1265 -179.6991 0.0275 179.9934 -179.8906 0.0752 0.145 -179.8611 179.6934 -0.3127 112.8203 -118.4899 -3.1503 -66.7246 61.9651 177.3047 -0.0994 179.9066 179.9346 -0.0594 179.91 -0.1536 -0.0849 179.8514 0.0913 -179.9029 -179.9725 0.0333 0.1189 -179.1483 -179.8869 0.8458 -62.1237 175.1019 54.0453 117.0885 -5.6859 -126.7425 65.4224 -174.0579 -54.8504 -63.3927 57.127 176.3345 -179.0254 -58.5057 60.7018 173.6391 -65.9858 54.3281 -57.6836 62.6916 -176.9946 58.3333 178.7084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 No pseudopotential on this center. 32 1 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 0 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHHHHH/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;s19;s20;/rC:1.1291,-.1758,-.0261;1.7673,1.0806,-.0025;.3938,1.7557,-.0001;-.1995,.4736,-.0276;-.3842,2.8789,.0215;-1.5345,.2396,-.0311;-1.7906,2.6583,.0158;.0116,3.8872,.0423;-2.3567,1.3953,-.0056;-2.4494,3.5194,.0306;-3.4372,1.2999,-.0047;3.1344,1.1561,.012;3.6947,2.0834,.0314;3.8003,-.097,-.0031;4.8854,-.1031,.0033;3.1311,-1.3156,-.031;1.7123,-1.4105,-.0422;3.7234,-2.2258,-.0469;.7982,-2.7254,-.031;-1.9905,-1.1334,-.0328;-2.4649,-1.5637,1.2892;-3.38,-1.0351,1.5826;-2.6633,-2.6371,1.2609;-1.6846,-1.3716,2.0255;-2.9593,-1.4258,-1.0933;-3.1317,-2.5039,-1.1238;-3.9187,-.9224,-.929;-2.548,-1.1063,-2.0517;.5053,-2.9914,1.0806;1.3968,-3.6246,-.506;-.181,-2.5291,-.6596;-1.1852,-1.6915,-.233; 0.000000 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0.00880 0.00673 0.01664 0.02160 0.27090 0.49403 0.02287 -0.02620 0.00552 0.01362 0.00582 1.10438 0.88472 0.22934 0.23315 0.17663 0.75044 0.51805 0.52663 0.44747 0.46462 0.24817 0.14461 0.38437 0.30236 0.14941 -0.11202 0.04193 0.00397 0.00393 0.01235 0.01925 0.01715 0.27201 0.49102 0.01655 -0.04940 0.00797 0.01070 0.00602 0.27118 0.49124 0.03445 -0.02621 0.01479 0.00434 0.00638 1.10440 0.88472 0.23429 0.23047 0.17328 0.75088 0.52658 0.52299 0.44339 0.49509 0.20334 0.22345 0.37312 0.05180 0.11017 0.08021 0.04552 0.00381 0.01003 0.00524 0.01854 0.02151 0.27148 0.49576 0.03223 -0.03099 0.00695 0.01197 0.00614 1.10446 0.88474 0.22959 0.23523 0.16709 0.75664 0.52093 0.52906 0.42764 0.44392 0.24944 0.14782 0.37466 0.18597 0.08047 -0.02625 0.01518 0.00375 0.00316 0.01174 0.02281 0.01591 0.27277 0.49464 0.03135 -0.04460 0.01426 0.00412 0.00596 1.10448 0.88471 0.23304 0.23119 0.16584 0.75703 0.52785 0.52430 0.42483 0.47301 0.20964 0.22477 0.37685 -0.25065 -0.09019 0.15937 0.02002 0.00369 0.00777 0.00551 0.01662 0.02467 1.10461 0.88458 0.22988 0.24753 0.14259 0.76598 0.53136 0.56355 0.37668 0.53511 0.14722 0.18155 0.30496 -0.20563 -0.43950 -0.00564 -0.04993 0.00337 0.00932 0.01057 0.02094 0.01892 0.27306 0.49023 0.03772 -0.06136 0.00704 0.01130 0.00567 1.13180 0.85512 0.16190 0.17513 0.16217 0.59423 0.37285 0.38242 0.36709 0.34560 0.22670 0.21823 0.21459 0.22900 0.00358 0.10053 0.07082 0.01144 0.01724 0.00469 0.01269 0.01770 1.09542 0.89593 0.27271 0.26024 0.25140 0.85804 0.62669 0.61096 0.59779 0.68528 0.42546 0.38411 0.36712 -0.53908 -0.12889 -0.00210 -0.02619 0.00937 0.00749 0.00741 0.00555 0.00828 1.10439 0.88481 0.22159 0.22919 0.18574 0.74225 0.52710 0.54059 0.46085 0.52201 0.30355 0.33176 0.18945 0.10742 0.00965 0.02638 -0.04120 0.01505 0.01624 0.00643 0.00916 0.00933 0.27155 0.47057 0.01690 0.01057 0.01076 0.00720 0.00363 0.27061 0.46939 0.01120 -0.00148 0.00509 0.01341 0.00321 0.26997 0.46586 -0.01326 0.01175 0.00814 0.00480 0.00879 1.10438 0.88482 0.21254 0.23102 0.19330 0.74129 0.51026 0.54394 0.47457 0.52534 0.27054 0.34215 0.21383 0.09591 -0.00080 0.02322 -0.03914 0.01400 0.01715 0.00533 0.00988 0.00983 0.27060 0.46879 0.01061 -0.00001 0.00478 0.01342 0.00349 0.27170 0.46991 0.02048 0.01349 0.01080 0.00727 0.00357 0.26997 0.46763 -0.01333 0.00397 0.00633 0.00511 0.01020 0.25609 0.54355 0.30067 -0.05650 0.00339 0.00244 0.00622 0.25937 0.54840 0.26243 -0.01786 0.00368 0.00664 0.00285 0.25562 0.56389 0.30839 -0.04213 0.00384 0.00248 0.00588 0.24536 0.36189 0.10648 -0.13775 0.02348 0.01507 0.00713 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 H H 0.363022 -0.047875 -0.490172 0.072535 -0.376724 -0.215331 -0.160101 0.213446 -0.550907 0.245143 0.203803 -0.512811 0.206455 -0.383958 0.221498 -0.034378 0.621978 0.236355 -0.675535 0.327031 -0.401723 0.208813 0.228559 0.243955 -0.383351 0.228330 0.202782 0.250126 -0.055855 -0.065497 -0.097960 0.378346 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.357773 -0.354380 -0.342618 -0.301071 -0.276265 0.003655 0.019804 0.030763 0.043991 0.049804 1.048150 1.292275 0.875609 1.060332 1.237131 1.227051 1.288523 0.159121 0.119375 0.131473 6.197851363736D+02 -9.6772 4.5770 0.3743 10.7116 -72.8466 -107.4251 -99.7526 16.2193 -0.5018 -0.4775 20.4948 -14.0837 -6.4111 16.2193 -0.5018 -0.4775 -78.5079 116.7398 -0.4193 -49.7062 -8.6306 -0.5018 -28.5772 -2.0279 2.8641 -0.3035 -2554.8475 -1969.3826 -275.3899 100.0744 32.7530 135.9095 -14.6284 44.5165 -17.0607 -710.1314 -548.0461 -383.7266 -1.8427 10.8231 39.9820 0 -622.5614294 4.547E-9 9.056E-6 15.2374022,-10.4708772,-4.766525,12.058678,-0.3731058,-0.355033 C01 [X(C14H16B1N1)] -3.8073079 1.8007346 0.1472577 0.000014348 0.000019004 0.000000041 -0.000023223 -0.000007762 -0.000005814 0.000007916 0.000015790 0.000004401 -0.000021427 -0.000030594 -0.000013373 0.000007840 -0.000002091 0.000002046 0.000019055 0.000022719 0.000003704 -0.000008621 -0.000007039 0.000000541 -0.000003209 -0.000000041 0.000000631 -0.000008274 0.000001201 0.000002296 -0.000003605 -0.000001525 -0.000000678 0.000000008 -0.000003682 -0.000000758 0.000013496 -0.000002518 0.000005002 -0.000006182 0.000005503 0.000000981 0.000000329 0.000019725 0.000003164 -0.000000263 0.000001098 0.000002019 -0.000006735 -0.000004534 0.000003219 -0.000003230 -0.000007060 0.000001920 0.000001994 0.000003842 0.000000272 0.000001460 0.000010100 -0.000004988 0.000021220 -0.000034688 -0.000004080 -0.000002268 -0.000004844 0.000004738 0.000000389 -0.000002559 -0.000001639 0.000001152 -0.000001817 -0.000002035 -0.000000674 0.000000997 -0.000000562 0.000003392 -0.000001581 -0.000005243 0.000001977 -0.000002107 -0.000000971 0.000000295 -0.000001919 -0.000000343 0.000001810 -0.000001279 -0.000000306 -0.000000332 0.000000596 0.000001671 0.000006347 -0.000002020 -0.000000078 0.000003240 -0.000000216 0.000004971 -0.000018223 0.000019299 -0.000000747 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHHHHH/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;s19;s20;/rC:1.1661,-.1844,-.0437;1.7791,1.0828,-.0362;.4026,1.7379,.02;-.1738,.4416,.0086;-.3817,2.8525,.0755;-1.5091,.2337,.0499;-1.7901,2.6314,.1201;.0114,3.8618,.0877;-2.3514,1.371,.1095;-2.4501,3.4899,.1649;-3.4301,1.2662,.1468;3.1454,1.1892,-.071;3.6875,2.1273,-.0678;3.8275,-.0517,-.1131;4.9126,-.0406,-.1437;3.1761,-1.2837,-.1159;1.7612,-1.4185,-.0787;3.7844,-2.1834,-.1482;.8356,-2.744,-.0572;-2.0048,-1.1508,.0404;-2.6559,-1.5326,1.3235;-3.5577,-.9369,1.4591;-2.9011,-2.5929,1.2837;-1.9499,-1.3442,2.1292;-2.8558,-1.4505,-1.1432;-3.0883,-2.5144,-1.1391;-3.7708,-.8629,-1.0888;-2.293,-1.195,-2.0385;.2012,-2.7597,1.0068;1.4422,-3.7914,-.1852;.0095,-2.6504,-.9855;-1.1547,-1.7587,-.0555; Gaussian 16 GINC-IRENE4158 PENASFRA h_biphenylene_h2 ES64L-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 0 192.96749999999997 AuxInfo=1/0/N:21,25,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4/rA:32nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HB4N4CHHHCHHHHHHH/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;s19;s20;/rC:1.1661,-.1844,-.0437;1.7791,1.0828,-.0362;.4026,1.7379,.02;-.1738,.4416,.0086;-.3817,2.8525,.0755;-1.5091,.2337,.0499;-1.7901,2.6314,.1201;.0114,3.8618,.0877;-2.3514,1.371,.1095;-2.4501,3.4899,.1649;-3.4301,1.2662,.1468;3.1454,1.1892,-.071;3.6875,2.1273,-.0678;3.8275,-.0517,-.1131;4.9126,-.0406,-.1437;3.1761,-1.2837,-.1159;1.7612,-1.4185,-.0787;3.7844,-2.1834,-.1482;.8356,-2.744,-.0572;-2.0048,-1.1508,.0404;-2.6559,-1.5326,1.3235;-3.5577,-.9369,1.4591;-2.9011,-2.5929,1.2837;-1.9499,-1.3442,2.1292;-2.8558,-1.4505,-1.1432;-3.0883,-2.5144,-1.1391;-3.7708,-.8629,-1.0888;-2.293,-1.195,-2.0385;.2012,-2.7597,1.0068;1.4422,-3.7914,-.1852;.0095,-2.6504,-.9855;-1.1547,-1.7587,-.0555; h_biphenylene_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 32 22 23 24 26 27 28 1.4077 1.4799 1.3705 1.5254 1.371 1.4187 1.3641 1.352 1.4263 1.0832 1.4165 1.4705 1.3798 1.0838 1.0844 1.0834 1.4167 1.0856 1.3936 1.4218 1.0865 1.6168 1.2388 1.2171 1.2462 1.4887 1.4882 1.0495 1.0893 1.089 1.0877 1.089 1.0888 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 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 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 29 30 31 30 31 31 21 25 32 25 32 32 22 23 24 23 24 24 26 27 28 27 28 28 90.7611 128.4344 140.8027 89.6482 120.2483 150.1025 88.5076 150.6038 120.8868 91.0829 146.1256 122.7898 116.2498 123.5883 120.1619 117.7163 118.5224 123.7597 122.8979 118.67 118.4321 119.4592 121.0245 119.5163 124.4573 114.3675 121.1751 118.2345 123.3262 118.4393 123.2915 118.0608 118.6478 110.3315 119.2918 130.3729 108.3612 114.7567 107.9399 109.5506 107.5291 108.4639 112.5382 112.8028 105.8348 112.5621 106.5306 105.8911 109.2179 108.463 108.0658 110.5246 110.5168 109.9884 108.4158 109.3978 108.1418 110.3411 110.0613 110.4265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 6 6 6 25 25 25 32 32 32 6 6 6 21 21 21 32 32 32 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 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 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 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 32 21 25 32 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 0.0823 179.8325 -179.5095 0.2407 -0.0885 -179.5443 179.4056 -0.0502 -0.2884 179.0716 -179.6426 -0.2826 -0.0859 179.326 -179.653 -0.2411 179.9998 0.005 -0.5014 179.5039 0.0817 179.7209 -179.5819 0.0573 -179.3185 0.5965 -0.0036 179.9114 179.2263 -0.3464 -0.1265 -179.6991 0.0275 179.9934 -179.8906 0.0752 0.145 -179.8611 179.6934 -0.3127 112.8203 -118.4899 -3.1503 -66.7246 61.9651 177.3047 -0.0994 179.9066 179.9346 -0.0594 179.91 -0.1536 -0.0849 179.8514 0.0913 -179.9029 -179.9725 0.0333 0.1189 -179.1483 -179.8869 0.8458 -62.1237 175.1019 54.0453 117.0885 -5.6859 -126.7425 65.4224 -174.0579 -54.8504 -63.3927 57.127 176.3345 -179.0254 -58.5057 60.7018 173.6391 -65.9858 54.3281 -57.6836 62.6916 -176.9946 58.3333 178.7084 -60.9778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00180 0.00275 0.00299 0.00403 0.00837 0.00920 0.01298 0.01390 0.01599 0.01779 0.01901 0.01961 0.02084 0.02373 0.02471 0.02672 0.02904 0.03063 0.03272 0.03452 0.03780 0.04676 0.04743 0.04759 0.04804 0.05035 0.05417 0.05741 0.05758 0.09847 0.10502 0.10789 0.11194 0.11666 0.11758 0.11851 0.12230 0.12356 0.13209 0.13323 0.13862 0.14872 0.14980 0.15646 0.17144 0.17420 0.17645 0.17815 0.18165 0.18496 0.18775 0.18820 0.19296 0.19428 0.20251 0.20818 0.21016 0.22113 0.23020 0.24522 0.26782 0.30245 0.31322 0.32137 0.32612 0.32930 0.33963 0.35064 0.35120 0.35214 0.35278 0.35453 0.35593 0.35691 0.35810 0.35986 0.36263 0.36329 0.36373 0.36552 0.38722 0.39321 0.44565 0.45733 0.47973 0.50936 0.52050 0.53022 0.72689 Angle between quadratic step and forces= 77.09 degrees. 1 2 0.00036452 0.00000013 0.00000005 0.00000002 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 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 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 2.66018 2.79652 2.58988 2.88261 2.59074 2.68103 2.57775 2.55489 2.69537 2.04686 2.67687 2.77888 2.60741 2.04818 2.04926 2.04731 2.67716 2.05143 2.63346 2.68685 2.05313 3.05539 2.34104 2.29999 2.35500 2.81315 2.81235 1.98325 2.05840 2.05795 2.05554 2.05792 2.05762 2.05602 1.58408 2.24160 2.45747 1.56466 2.09873 2.61978 1.54475 2.62853 2.10987 1.58970 2.55037 2.14309 2.02894 2.15702 2.09722 2.05454 2.06861 2.16002 2.14497 2.07118 2.06703 2.08496 2.11228 2.08595 2.17219 1.99609 2.11490 2.06358 2.15245 2.06716 2.15184 2.06055 2.07079 1.92565 2.08203 2.27544 1.89126 2.00288 1.88391 1.91202 1.87674 1.89305 1.96416 1.96878 1.84717 1.96458 1.85931 1.84815 1.90621 1.89304 1.88610 1.92902 1.92888 1.91966 1.89221 1.90935 1.88743 1.92582 1.92093 1.92731 0.00144 3.13867 -3.13303 0.00420 -0.00154 -3.13364 3.13122 -0.00088 -0.00503 3.12539 -3.13535 -0.00493 -0.00150 3.12983 -3.13554 -0.00421 3.14159 0.00009 -0.00875 3.13293 0.00143 3.13672 -3.13430 0.00100 -3.12970 0.01041 -0.00006 3.14005 3.12809 -0.00605 -0.00221 -3.13634 0.00048 3.14148 -3.13968 0.00131 0.00253 -3.13917 3.13624 -0.00546 1.96909 -2.06804 -0.05498 -1.16456 1.08150 3.09455 -0.00173 3.13996 3.14045 -0.00104 3.14002 -0.00268 -0.00148 3.13900 0.00159 -3.13990 -3.14111 0.00058 0.00208 -3.12673 -3.13962 0.01476 -1.08426 3.05610 0.94327 2.04358 -0.09924 -2.21207 1.14184 -3.03788 -0.95732 -1.10641 0.99705 3.07762 -3.12458 -1.02112 1.05945 3.03057 -1.15167 0.94820 -1.00677 1.09417 -3.08914 1.01811 3.11905 -1.06426 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 -0.00004 0.00003 0.00006 -0.00002 -0.00004 0.00004 -0.00000 0.00002 0.00005 -0.00002 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00004 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00009 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00007 -0.00004 0.00000 0.00000 -0.00000 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00006 -0.00001 -0.00003 0.00004 0.00002 -0.00007 -0.00003 0.00003 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00004 -0.00036 0.00052 0.00012 -0.00005 0.00057 -0.00064 -0.00002 -0.00021 -0.00039 0.00055 0.00037 -0.00004 -0.00054 0.00065 0.00015 0.00008 0.00006 -0.00072 -0.00074 0.00004 -0.00037 0.00033 -0.00008 0.00053 0.00048 -0.00004 -0.00010 -0.00058 -0.00060 0.00015 0.00014 0.00010 0.00006 0.00015 0.00011 -0.00010 -0.00007 -0.00008 -0.00005 0.00070 0.00070 0.00065 0.00068 0.00068 0.00063 -0.00003 -0.00005 0.00001 -0.00001 -0.00006 -0.00013 -0.00008 -0.00015 0.00002 0.00008 -0.00004 0.00001 0.00014 0.00034 0.00008 0.00029 -0.00011 -0.00004 -0.00013 -0.00033 -0.00027 -0.00035 0.00024 0.00022 0.00025 0.00029 0.00027 0.00030 0.00024 0.00022 0.00026 0.00024 0.00026 0.00023 0.00023 0.00025 0.00023 0.00030 0.00033 0.00030 -0.00005 0.00001 0.00001 -0.00004 0.00003 0.00006 -0.00002 -0.00004 0.00004 -0.00000 0.00002 0.00005 -0.00002 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00004 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00009 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00007 -0.00004 0.00000 0.00000 -0.00000 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00005 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00006 -0.00001 -0.00003 0.00004 0.00002 -0.00007 -0.00003 0.00003 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00000 0.00004 -0.00036 0.00052 0.00012 -0.00005 0.00057 -0.00064 -0.00002 -0.00021 -0.00039 0.00055 0.00037 -0.00004 -0.00054 0.00065 0.00015 0.00008 0.00006 -0.00072 -0.00074 0.00004 -0.00037 0.00033 -0.00008 0.00053 0.00048 -0.00004 -0.00010 -0.00058 -0.00060 0.00015 0.00014 0.00010 0.00006 0.00015 0.00011 -0.00010 -0.00007 -0.00008 -0.00005 0.00070 0.00070 0.00065 0.00068 0.00068 0.00063 -0.00003 -0.00005 0.00001 -0.00001 -0.00006 -0.00013 -0.00008 -0.00015 0.00002 0.00008 -0.00004 0.00001 0.00014 0.00034 0.00008 0.00029 -0.00011 -0.00004 -0.00013 -0.00033 -0.00027 -0.00035 0.00024 0.00022 0.00025 0.00029 0.00027 0.00030 0.00024 0.00022 0.00026 0.00024 0.00026 0.00023 0.00023 0.00025 0.00023 0.00030 0.00033 0.00030 2.66014 2.79653 2.58989 2.88256 2.59077 2.68109 2.57773 2.55484 2.69540 2.04686 2.67689 2.77893 2.60739 2.04818 2.04926 2.04731 2.67713 2.05143 2.63350 2.68683 2.05313 3.05536 2.34107 2.30002 2.35496 2.81315 2.81236 1.98316 2.05840 2.05795 2.05554 2.05792 2.05762 2.05602 1.58410 2.24163 2.45743 1.56468 2.09873 2.61976 1.54474 2.62853 2.10988 1.58966 2.55044 2.14305 2.02894 2.15702 2.09722 2.05459 2.06858 2.15999 2.14497 2.07117 2.06704 2.08493 2.11227 2.08598 2.17215 1.99608 2.11496 2.06362 2.15245 2.06712 2.15185 2.06053 2.07080 1.92563 2.08204 2.27545 1.89122 2.00287 1.88397 1.91200 1.87671 1.89309 1.96418 1.96871 1.84714 1.96461 1.85935 1.84815 1.90621 1.89303 1.88611 1.92901 1.92887 1.91969 1.89223 1.90933 1.88741 1.92583 1.92094 1.92731 0.00148 3.13831 -3.13251 0.00432 -0.00159 -3.13306 3.13058 -0.00090 -0.00525 3.12499 -3.13481 -0.00457 -0.00154 3.12929 -3.13489 -0.00405 -3.14152 0.00015 -0.00947 3.13219 0.00147 3.13635 -3.13397 0.00092 -3.12916 0.01089 -0.00011 3.13995 3.12751 -0.00664 -0.00205 -3.13620 0.00058 3.14154 -3.13954 0.00142 0.00243 -3.13924 3.13616 -0.00551 1.96979 -2.06734 -0.05433 -1.16388 1.08217 3.09519 -0.00176 3.13991 3.14046 -0.00105 3.13996 -0.00281 -0.00156 3.13885 0.00162 -3.13982 -3.14115 0.00060 0.00221 -3.12639 -3.13954 0.01505 -1.08437 3.05606 0.94314 2.04325 -0.09950 -2.21242 1.14207 -3.03766 -0.95707 -1.10612 0.99733 3.07792 -3.12434 -1.02089 1.05970 3.03081 -1.15141 0.94844 -1.00653 1.09443 -3.08891 1.01841 3.11938 -1.06396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001595 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.729143e-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 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 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 29 30 31 21 25 32 22 23 24 26 27 28 1.4077 1.4799 1.3705 1.5254 1.371 1.4187 1.3641 1.352 1.4263 1.0832 1.4165 1.4705 1.3798 1.0838 1.0844 1.0834 1.4167 1.0856 1.3936 1.4218 1.0865 1.6168 1.2388 1.2171 1.2462 1.4887 1.4882 1.0495 1.0893 1.089 1.0877 1.089 1.0888 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 29 29 30 6 6 6 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 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 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 29 30 31 30 31 31 21 25 32 25 32 32 22 23 24 23 24 24 26 27 28 27 28 28 90.7611 128.4344 140.8027 89.6482 120.2483 150.1025 88.5076 150.6038 120.8868 91.0829 146.1256 122.7898 116.2498 123.5883 120.1619 117.7163 118.5224 123.7597 122.8979 118.67 118.4321 119.4592 121.0245 119.5163 124.4573 114.3675 121.1751 118.2345 123.3262 118.4393 123.2915 118.0608 118.6478 110.3315 119.2918 130.3729 108.3612 114.7567 107.9399 109.5506 107.5291 108.4639 112.5382 112.8028 105.8348 112.5621 106.5306 105.8911 109.2179 108.463 108.0658 110.5246 110.5168 109.9884 108.4158 109.3978 108.1418 110.3411 110.0613 110.4265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 25 25 25 32 32 32 6 6 6 21 21 21 32 32 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 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 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 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 32 21 25 32 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 29 30 31 29 30 31 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 0.0823 179.8325 -179.5095 0.2407 -0.0885 -179.5443 179.4056 -0.0502 -0.2884 179.0716 -179.6426 -0.2826 -0.0859 179.326 -179.653 -0.2411 -180.0002 0.005 -0.5014 179.5039 0.0817 179.7209 -179.5819 0.0573 -179.3185 0.5965 -0.0036 179.9114 179.2263 -0.3464 -0.1265 -179.6991 0.0275 179.9934 -179.8906 0.0752 0.145 -179.8611 179.6934 -0.3127 112.8203 -118.4899 -3.1503 -66.7246 61.9651 177.3047 -0.0994 179.9066 179.9346 -0.0594 179.91 -0.1536 -0.0849 179.8514 0.0913 -179.9029 -179.9725 0.0333 0.1189 -179.1483 -179.8869 0.8458 -62.1237 175.1019 54.0453 117.0885 -5.6859 -126.7425 65.4224 -174.0579 -54.8504 -63.3927 57.127 176.3345 -179.0254 -58.5057 60.7018 173.6391 -65.9858 54.3281 -57.6836 62.6916 -176.9946 58.3333 178.7084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.407709 0.000000 2.069337 1.525410 0.000000 1.479857 2.055959 1.418739 0.000000 3.410721 2.795241 1.364086 2.420843 0.000000 2.709269 3.397125 2.432743 1.351989 2.851368 0.000000 4.085860 3.893728 2.369850 2.723930 1.426326 2.415132 0.000000 4.209818 3.295907 2.160724 3.426146 1.083151 3.934033 2.181766 0.000000 3.849109 4.143095 2.779821 2.369791 2.464964 1.416540 1.379783 3.433272 0.000000 5.159539 4.870353 3.350904 3.807630 2.166215 3.391426 1.083849 2.490583 2.121926 0.000000 4.823480 5.215641 3.863748 3.361950 3.437216 2.183122 2.134037 4.310944 1.084424 2.430105 0.000000 2.409473 1.370960 2.798632 3.403368 3.902402 4.753157 5.145425 4.121924 5.502834 6.054642 6.579635 0.000000 3.420818 2.175774 3.309021 4.213923 4.135782 5.532094 5.503889 4.067753 6.088661 6.291316 7.172717 1.083391 0.000000 2.665643 2.342912 3.866564 4.033478 5.117410 5.346725 6.229811 5.469841 6.344527 7.213100 7.380931 1.416693 2.183984 0.000000 3.750609 3.330554 4.850733 5.111501 6.037203 6.430464 7.220424 6.269320 7.404236 8.171217 8.449464 2.154207 2.491255 1.085571 0.000000 2.292148 2.749266 4.103749 3.770194 5.459244 4.927605 6.328231 6.044290 6.136133 7.383801 7.086191 2.473536 3.449430 1.393567 2.135739 0.000000 1.370506 2.501694 3.437737 2.685478 4.780948 3.666197 5.390011 5.565156 4.972957 6.471979 5.848818 2.952342 4.035220 2.477653 3.440061 1.421817 0.000000 3.295793 3.834277 5.180808 4.752100 6.539629 5.822570 7.370761 7.129898 7.095643 8.435208 8.002271 3.433460 4.312479 2.132347 2.421633 1.086469 2.164063 0.000000 2.580842 3.941419 4.503385 3.342317 5.728929 3.791499 5.984975 6.658584 5.207491 7.050276 5.858341 4.561333 5.644686 4.025272 4.892611 2.759339 1.616842 3.002989 0.000000 3.315920 4.394567 3.760358 2.426721 4.319980 1.470520 3.789060 5.403044 2.546403 4.663638 2.808005 5.657997 6.569568 5.936937 7.008327 5.184990 3.777383 5.883582 3.258180 0.000000 4.277210 5.325221 4.663635 3.433203 5.094997 2.461031 4.419977 6.143345 3.161811 5.158473 3.133257 6.558105 7.454461 6.803799 7.852459 6.012221 4.635763 6.638302 3.945192 1.488654 0.000000 5.013890 5.898844 4.990953 3.931255 5.134343 2.748226 4.201182 6.135664 2.933043 4.743222 2.567503 7.196818 8.013341 7.602447 8.667106 6.924303 5.557693 7.618653 4.986591 2.114254 1.089261 0.000000 4.909659 6.095628 5.591681 4.274546 6.120459 3.383657 5.466362 7.181620 4.170498 6.201233 4.057734 7.259507 8.216810 7.326857 8.342995 6.372268 4.997261 6.849373 3.972880 2.104490 1.089019 1.790043 0.000000 3.971881 4.948140 4.413829 3.292428 4.928455 2.647110 4.457245 5.925903 3.407715 5.241861 3.596580 6.100934 6.975503 6.330603 7.345663 5.596444 4.318859 6.226748 3.807690 2.098472 1.087746 1.788913 1.782975 0.000000 4.357426 5.396756 4.704917 3.478446 5.111045 2.464465 4.403817 6.160888 3.128040 5.126746 3.061850 6.643237 7.534681 6.905367 7.958306 6.121033 4.738211 6.754186 4.059399 1.488230 2.476084 2.743762 2.682639 3.397107 0.000000 4.972790 6.152058 5.622483 4.306907 6.132325 3.385217 5.454376 7.195088 4.147103 6.177342 4.007980 7.329236 8.282784 7.412573 8.433588 6.465675 5.083643 6.951679 4.076822 2.103509 2.686118 3.075618 2.431253 3.653383 1.089007 0.000000 5.091708 5.974524 5.040951 3.980496 5.162002 2.759452 4.194611 6.165374 2.905325 4.718355 2.485180 7.285728 8.099987 7.703548 8.773324 7.027358 5.650866 7.727211 5.081531 2.115844 2.740544 2.557848 3.062342 3.728683 1.088845 1.787702 0.000000 4.118929 5.077322 4.483926 3.370455 4.950193 2.648996 4.421930 5.949945 3.346890 5.179544 3.482309 6.255563 7.119482 6.517268 7.539466 5.797896 4.508584 6.440892 4.014149 2.099262 3.398357 3.728197 3.655281 4.184494 1.087999 1.783966 1.787801 0.000000 2.943892 4.282759 4.608922 3.374156 5.718758 3.577799 5.815029 6.687645 4.937943 6.840702 5.489454 5.042238 6.098465 4.662325 5.560062 3.505604 2.326108 3.808593 1.238826 2.896352 3.125576 4.201987 3.119098 2.809005 3.959936 3.935190 4.875046 4.235931 0.000000 3.620254 4.888050 5.629854 4.535071 6.894642 4.996624 7.196675 7.790547 6.413138 8.263730 7.030603 5.265013 6.331293 4.436171 5.110141 3.049531 2.396595 2.841278 1.217103 4.348039 4.916587 5.987569 4.739013 4.780275 4.986978 4.802740 6.047165 4.912031 2.006279 0.000000 2.881963 4.239036 4.519135 3.253018 5.617921 3.419918 5.688369 6.600036 4.790019 6.713858 5.334131 5.041181 6.098871 4.700180 5.617882 3.556949 2.325618 3.894802 1.246213 2.712643 3.699325 4.651530 3.691028 3.904646 3.110312 3.104554 4.182853 2.920350 2.004423 1.998782 0.000000 2.804338 4.084254 3.828406 2.409822 4.677392 2.026349 4.439248 5.741932 3.354724 5.410552 3.790614 5.213581 6.208641 5.266800 6.306458 4.357202 2.935760 4.958171 2.220835 1.049493 2.050994 2.957040 2.353606 2.361616 2.042445 2.341836 2.951985 2.354938 1.992216 3.300378 1.736415 0.000000 0.8218564 0.4714536 0.3200080 1 -622.561429397 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= 2.27D-14 1.01D-09 XBig12= 1.46D+02 6.76D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.27D-14 1.01D-09 XBig12= 1.38D+01 4.11D-01. 96 vectors produced by pass 2 Test12= 2.27D-14 1.01D-09 XBig12= 3.91D-01 9.03D-02. 96 vectors produced by pass 3 Test12= 2.27D-14 1.01D-09 XBig12= 3.99D-03 8.64D-03. 96 vectors produced by pass 4 Test12= 2.27D-14 1.01D-09 XBig12= 3.55D-05 8.31D-04. 96 vectors produced by pass 5 Test12= 2.27D-14 1.01D-09 XBig12= 2.55D-07 5.12D-05. 94 vectors produced by pass 6 Test12= 2.27D-14 1.01D-09 XBig12= 1.84D-09 3.87D-06. 45 vectors produced by pass 7 Test12= 2.27D-14 1.01D-09 XBig12= 1.33D-11 2.95D-07. 3 vectors produced by pass 8 Test12= 2.27D-14 1.01D-09 XBig12= 9.53D-14 2.40D-08. 3 vectors produced by pass 9 Test12= 2.27D-14 1.01D-09 XBig12= 6.17D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 721 with 99 vectors. Isotropic polarizability for W= 0.000000 226.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.357773 -0.354380 -0.342618 -0.301071 -0.276265 0.003655 0.019804 0.030763 0.043991 0.049804 1.048150 1.292275 0.875609 1.060332 1.237131 1.227051 1.288523 0.159121 0.119375 0.131473 6.197851364505D+02 PT44272.300S 2023-03-16T19:40:18.000 -10.31802 -10.31348 -10.31110 -10.30774 -10.29901 -10.28688 -10.28231 -10.28055 -10.27395 -10.25897 -6.74789 -1.13989 -1.01869 -0.95518 -0.90369 -0.88400 -0.86954 -0.83783 -0.82415 -0.79470 -0.74448 -0.73586 -0.69620 -0.66704 -0.64559 -0.63113 -0.60972 -0.60162 -0.58303 -0.56263 -0.54992 -0.54498 -0.53811 -0.52448 -0.51404 -0.51011 -0.50883 -0.50835 -0.48870 -0.46977 -0.44937 -0.44844 -0.43382 -0.41170 -0.38088 -0.37516 -0.35777 -0.35438 -0.34262 -0.30107 -0.27626 0.00365 0.01980 0.03076 0.04399 0.04980 0.05301 0.05918 0.06497 0.06953 0.07915 0.08216 0.08309 0.08760 0.09136 0.09389 0.10194 0.10304 0.10605 0.10990 0.11242 0.12364 0.12455 0.13668 0.13739 0.13921 0.14956 0.15076 0.15348 0.15621 0.15712 0.15867 0.16158 0.16702 0.17120 0.17382 0.17712 0.17830 0.18095 0.18156 0.19042 0.19050 0.19152 0.19834 0.20564 0.20641 0.20731 0.21147 0.21263 0.21504 0.21788 0.21872 0.22674 0.22860 0.23256 0.23490 0.23818 0.23896 0.24817 0.24939 0.25229 0.25641 0.26132 0.26284 0.26480 0.26732 0.27500 0.27883 0.28292 0.28590 0.28974 0.29241 0.29390 0.29892 0.30657 0.31124 0.32169 0.32563 0.32680 0.32765 0.33108 0.33496 0.33963 0.34316 0.34585 0.34865 0.35483 0.35766 0.36247 0.36860 0.37326 0.37957 0.38150 0.38819 0.39813 0.40145 0.41020 0.41578 0.41723 0.42282 0.43133 0.43224 0.43519 0.44281 0.45526 0.46425 0.47726 0.48256 0.49526 0.50293 0.53467 0.54178 0.54498 0.55856 0.57380 0.59160 0.59948 0.61357 0.61939 0.62159 0.62504 0.63543 0.63874 0.64066 0.64371 0.65545 0.66775 0.66968 0.67634 0.68483 0.68559 0.69303 0.69641 0.69915 0.70817 0.70865 0.71466 0.71704 0.72074 0.72573 0.72675 0.73780 0.74073 0.75388 0.76243 0.76851 0.77912 0.78812 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88448 0.20771 0.25238 0.18059 0.76088 0.49390 0.53633 0.46154 0.42269 0.23632 0.05064 0.37561 -0.19092 -0.41954 0.12857 0.06974 0.00498 0.00713 0.01373 0.02796 0.02784 1.10448 0.88455 0.23592 0.22113 0.17383 0.76136 0.52097 0.51939 0.44724 0.44533 0.05888 0.18609 0.36012 -0.01099 0.20471 -0.10479 -0.03973 0.00486 0.01560 0.00756 0.02428 0.02708 1.10453 0.88451 0.21673 0.24405 0.16575 0.76691 0.51426 0.53452 0.42944 0.44830 0.18721 0.08676 0.33747 0.17236 -0.03718 0.37087 -0.01681 0.00486 0.01054 0.01314 0.02383 0.02811 1.10444 0.88438 0.24377 0.23393 0.16288 0.76786 0.52650 0.53983 0.42474 0.40379 0.02856 0.25111 0.32302 -0.28232 -0.06340 0.32594 -0.02844 0.00514 0.02008 0.00738 0.02641 0.02185 1.10441 0.88469 0.22879 0.23717 0.17151 0.75175 0.52825 0.52481 0.44008 0.50687 0.16540 0.24831 0.36576 0.03590 -0.03630 0.11757 0.04339 0.00383 0.00889 0.00582 0.02104 0.01877 1.10438 0.88466 0.24321 0.19112 0.20247 0.74499 0.53901 0.46790 0.50289 0.44337 0.23257 -0.01280 0.40375 -0.00463 0.03814 0.20031 -0.05313 0.00592 0.01307 0.00926 0.02930 0.02958 1.10444 0.88475 0.23011 0.23437 0.16884 0.75558 0.52461 0.52554 0.43257 0.44336 0.18850 0.22388 0.36335 0.10265 -0.08180 -0.00097 0.00273 0.00381 0.00880 0.00673 0.01664 0.02160 0.27090 0.49403 0.02287 -0.02620 0.00552 0.01362 0.00582 1.10438 0.88472 0.22934 0.23315 0.17663 0.75044 0.51805 0.52663 0.44747 0.46462 0.24817 0.14461 0.38437 0.30236 0.14941 -0.11202 0.04193 0.00397 0.00393 0.01235 0.01925 0.01715 0.27201 0.49102 0.01655 -0.04940 0.00797 0.01070 0.00602 0.27118 0.49124 0.03445 -0.02621 0.01479 0.00434 0.00638 1.10440 0.88472 0.23429 0.23047 0.17328 0.75088 0.52658 0.52299 0.44339 0.49509 0.20334 0.22345 0.37312 0.05180 0.11017 0.08021 0.04552 0.00381 0.01003 0.00524 0.01854 0.02151 0.27148 0.49576 0.03223 -0.03099 0.00695 0.01197 0.00614 1.10446 0.88474 0.22959 0.23523 0.16709 0.75664 0.52093 0.52906 0.42764 0.44392 0.24944 0.14782 0.37466 0.18597 0.08047 -0.02625 0.01518 0.00375 0.00316 0.01174 0.02281 0.01591 0.27277 0.49464 0.03135 -0.04460 0.01426 0.00412 0.00596 1.10448 0.88471 0.23304 0.23119 0.16584 0.75703 0.52785 0.52430 0.42483 0.47301 0.20964 0.22477 0.37685 -0.25065 -0.09019 0.15937 0.02002 0.00369 0.00777 0.00551 0.01662 0.02467 1.10461 0.88458 0.22988 0.24753 0.14259 0.76598 0.53136 0.56355 0.37668 0.53511 0.14722 0.18155 0.30496 -0.20563 -0.43950 -0.00564 -0.04993 0.00337 0.00932 0.01057 0.02094 0.01892 0.27306 0.49023 0.03772 -0.06136 0.00704 0.01130 0.00567 1.13180 0.85512 0.16190 0.17513 0.16217 0.59423 0.37285 0.38242 0.36709 0.34560 0.22670 0.21823 0.21459 0.22900 0.00358 0.10053 0.07082 0.01144 0.01724 0.00469 0.01269 0.01770 1.09542 0.89593 0.27271 0.26024 0.25140 0.85804 0.62669 0.61096 0.59779 0.68528 0.42546 0.38411 0.36712 -0.53908 -0.12889 -0.00210 -0.02619 0.00937 0.00749 0.00741 0.00555 0.00828 1.10439 0.88481 0.22159 0.22919 0.18574 0.74225 0.52710 0.54059 0.46085 0.52201 0.30355 0.33176 0.18945 0.10742 0.00965 0.02638 -0.04120 0.01505 0.01624 0.00643 0.00916 0.00933 0.27155 0.47057 0.01690 0.01057 0.01076 0.00720 0.00363 0.27061 0.46939 0.01120 -0.00148 0.00509 0.01341 0.00321 0.26997 0.46586 -0.01326 0.01175 0.00814 0.00480 0.00879 1.10438 0.88482 0.21254 0.23102 0.19330 0.74129 0.51026 0.54394 0.47457 0.52534 0.27054 0.34215 0.21383 0.09591 -0.00080 0.02322 -0.03914 0.01400 0.01715 0.00533 0.00988 0.00983 0.27060 0.46879 0.01061 -0.00001 0.00478 0.01342 0.00349 0.27170 0.46991 0.02048 0.01349 0.01080 0.00727 0.00357 0.26997 0.46763 -0.01333 0.00397 0.00633 0.00511 0.01020 0.25609 0.54355 0.30067 -0.05650 0.00339 0.00244 0.00622 0.25937 0.54840 0.26243 -0.01786 0.00368 0.00664 0.00285 0.25562 0.56389 0.30839 -0.04213 0.00384 0.00248 0.00588 0.24536 0.36189 0.10648 -0.13775 0.02348 0.01507 0.00713 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 H H 0.363022 -0.047875 -0.490172 0.072535 -0.376724 -0.215331 -0.160101 0.213446 -0.550907 0.245143 0.203803 -0.512811 0.206455 -0.383958 0.221498 -0.034378 0.621978 0.236355 -0.675535 0.327031 -0.401723 0.208813 0.228559 0.243955 -0.383351 0.228330 0.202782 0.250126 -0.055855 -0.065497 -0.097960 0.378346 -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 C C C C C C C C C C C C B N C C 0.363022 -0.047875 -0.490172 0.072535 -0.163278 -0.215331 0.085042 -0.347104 -0.306355 -0.162460 0.201977 0.621978 -0.894846 0.705377 0.279604 0.297887 -0.00000 299.026 -22.913 250.415 -6.051 2.766 129.930 266.325 -15.331 237.020 -4.571 2.378 138.833 -3.2450 0.0001 0.0002 0.0003 6.3757 10.9427 38.5446 76.5154 87.1893 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 37.5177 76.4565 87.1557 144.1266 149.5135 171.2053 202.9184 212.2451 235.8092 262.4077 289.9316 295.3335 335.9970 359.4311 399.1116 461.5465 470.1083 487.4394 527.5259 554.8917 593.1633 624.6305 631.3121 662.2961 726.9160 747.4635 771.1092 778.7862 783.9612 813.0204 840.7390 892.1915 903.8935 925.8227 942.2596 962.6723 989.7792 1006.0878 1006.4799 1038.2624 1046.0969 1059.4324 1076.4883 1124.7357 1148.1632 1166.2781 1179.5596 1183.5117 1185.6753 1191.9360 1198.6255 1210.4883 1221.1916 1253.3605 1267.6287 1294.3743 1314.9649 1410.8974 1435.2890 1445.3840 1453.0100 1478.9747 1484.2649 1488.6255 1495.5949 1497.1565 1503.6217 1515.5547 1524.0209 1563.3228 1647.7365 1666.0852 1694.5730 1762.7631 2234.6010 2286.9915 2425.7655 3020.4597 3085.1334 3089.0879 3169.5216 3185.0110 3186.2287 3188.1876 3192.0840 3194.9411 3196.3530 3206.8832 3211.0725 3219.1860 2.4431 3.0202 4.5893 2.7954 3.2505 1.3394 2.2291 1.2681 1.1671 2.3665 2.5235 3.5846 2.8964 4.2864 5.0198 4.2746 2.9445 3.3827 3.9582 3.4318 5.3980 4.7364 4.0600 4.2630 3.3260 5.8632 1.5431 3.8256 1.2217 4.3506 1.9408 1.6877 2.9159 1.3641 1.4660 3.4159 1.3116 3.6347 1.5812 1.9641 2.3776 2.1259 1.1807 1.4264 1.9570 2.2503 1.4960 1.1925 1.8440 2.1831 1.9346 1.6034 1.1218 1.8522 1.7926 2.1146 2.7561 2.3395 2.4429 1.1696 1.1854 1.1883 1.0377 1.6178 2.3526 1.0602 1.0632 1.4276 4.5911 1.2761 7.7318 7.1564 7.3586 8.9280 1.0759 1.0732 1.0896 1.0828 1.0309 1.0339 1.0867 1.1080 1.1058 1.0926 1.0916 1.1061 1.1071 1.0932 1.0954 1.0965 0.0020 0.0104 0.0205 0.0342 0.0428 0.0231 0.0541 0.0337 0.0382 0.0960 0.1250 0.1842 0.1927 0.3263 0.4711 0.5365 0.3834 0.4735 0.6490 0.6226 1.1190 1.0888 0.9534 1.1017 1.0355 1.9300 0.5406 1.3670 0.4424 1.6943 0.8082 0.7915 1.4037 0.6889 0.7669 1.8652 0.7570 2.1676 0.9437 1.2475 1.5330 1.4059 0.8061 1.0631 1.5200 1.8034 1.2264 0.9841 1.5274 1.8274 1.6376 1.3842 0.9857 1.7143 1.6972 2.0874 2.8079 2.7438 2.9651 1.4396 1.4745 1.5315 1.3469 2.1122 3.1004 1.4002 1.4162 1.9320 6.2827 1.8375 12.3683 11.7042 12.4499 16.3453 3.1654 3.3072 3.7774 5.8202 5.7811 5.8126 6.4318 6.6225 6.6141 6.5432 6.5532 6.6521 6.6641 6.6239 6.6549 6.6948 0.5102 17.6746 6.9918 20.0139 1.5688 1.1082 1.3322 4.0857 1.6764 34.4303 5.7105 1.3506 14.6719 1.8170 3.0021 0.0062 8.4379 0.0520 2.2147 4.9721 0.6978 0.6276 12.4150 2.7271 15.8110 3.5857 55.4611 20.8769 66.3175 1.7862 13.4499 0.0217 5.3080 5.9408 0.8219 43.2340 0.4915 5.8402 1.5889 15.2318 17.6258 6.9670 0.3530 70.4274 60.6695 11.4770 22.6713 10.1164 18.4580 0.8522 1.3497 0.4639 13.7226 6.4734 3.0551 7.9702 8.3662 5.0062 40.6242 0.5262 8.8759 3.2313 3.1636 5.2097 9.6168 12.9091 27.1694 28.2389 9.2052 19.3987 1.3475 0.4089 2.0351 23.5613 334.2866 273.0373 423.0648 771.9958 3.8708 16.0760 9.0602 0.5838 4.2860 39.6348 0.3446 0.5666 3.2193 7.9105 28.9962 13.2499 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.00 0.05 -0.00 -0.00 0.01 0.01 -0.01 0.07 -0.00 -0.01 0.04 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.00 -0.01 0.04 0.00 -0.01 0.09 0.00 0.00 -0.08 0.00 0.00 -0.12 -0.00 0.00 -0.09 -0.00 -0.00 -0.13 -0.00 -0.00 -0.04 -0.00 0.00 0.02 -0.00 -0.00 -0.05 -0.02 0.01 0.05 0.01 -0.01 0.05 -0.20 0.04 -0.04 -0.25 0.00 -0.23 -0.15 0.02 -0.03 -0.35 0.11 0.07 0.20 -0.03 -0.09 0.13 -0.02 -0.06 0.24 0.04 -0.30 0.39 -0.14 0.00 -0.16 0.16 -0.03 -0.02 -0.01 0.29 0.11 -0.09 -0.06 0.02 -0.01 0.22 -0.00 -0.01 -0.04 -0.01 -0.00 -0.09 -0.00 -0.00 -0.04 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